material_id
stringlengths 6
9
| formula
stringlengths 2
10
| nsites
int64 2
20
| space_group
int64 1
229
| volume
float64 14
597
| structure
stringlengths 230
1.04k
| band_gap
float64 0.11
8.32
| cif
stringlengths 932
2.55k
| meta
stringlengths 1.73k
3.81k
| poscar
stringlengths 164
714
| e_electronic
stringlengths 66
191
| e_total
stringlengths 70
196
| n
float64 1.28
16
| poly_electronic
float64 1.63
257
| poly_total
float64 2.08
278
| log(poly_total)
float64 0.32
2.44
| pot_ferroelectric
bool 2
classes |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-7140
|
SiC
| 4
| 186
| 42.005504
|
Full Formula (Si2 C2)
Reduced Formula: SiC
abc : 3.092007 3.092008 5.073347
angles: 90.000000 90.000000 120.000004
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.333333 0.666667 0.499589
1 Si 0.666667 0.333333 0.999589
2 C 0.333333 0.666667 0.875411
3 C 0.666667 0.333333 0.375411
| 2.3
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09200732
_cell_length_b 3.0920073219
_cell_length_c 5.07334726
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.99999998
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC
_chemical_formula_sum 'Si2 C2'
_cell_volume 42.0055087195
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
C C1 1 0.333333 0.666667 0.875411 0 . 1
C C2 1 0.666667 0.333333 0.375411 0 . 1
Si Si3 1 0.333333 0.666667 0.499589 0 . 1
Si Si4 1 0.666667 0.333333 0.999589 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 4, u'space_group': 186, u'material_id': u'mp-7140', u'point_group': u'6mm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'SiC', u'poscar': u'Si2 C2\n1.0\n3.092007 0.000000 0.000000\n-1.546004 2.677757 0.000000\n0.000000 0.000000 5.073347\nSi C\n2 2\ndirect\n0.333333 0.666667 0.499589 Si\n0.666667 0.333333 0.999589 Si\n0.333333 0.666667 0.875411 C\n0.666667 0.333333 0.375411 C\n', u'potcar': u'Si,C', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_SiC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.09200732\n_cell_length_b 3.0920073219\n_cell_length_c 5.07334726\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999998\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si2 C2'\n_cell_volume 42.0055087195\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n C C1 1 0.333333 0.666667 0.875411 0 . 1\n C C2 1 0.666667 0.333333 0.375411 0 . 1\n Si Si3 1 0.333333 0.666667 0.499589 0 . 1\n Si Si4 1 0.666667 0.333333 0.999589 0 . 1\n \n"}
|
Si2 C2
1.0
3.092007 0.000000 0.000000
-1.546004 2.677757 0.000000
0.000000 0.000000 5.073347
Si C
2 2
direct
0.333333 0.666667 0.499589 Si
0.666667 0.333333 0.999589 Si
0.333333 0.666667 0.875411 C
0.666667 0.333333 0.375411 C
|
[[6.9589498, -3.29e-06, 0.0014472600000000001], [-3.29e-06, 6.95894786, -0.00329803], [-0.00144557, 0.00329423, 7.31593443]]
|
[[10.193825310000001, -3.7090000000000006e-05, -0.032755099999999995], [-3.7090000000000006e-05, 10.193808, 0.07362722000000001], [-0.03564793, 0.08021948, 11.338797240000002]]
| 2.66
| 7.08
| 10.58
| 1.024486
| false
|
mp-1821
|
WSe2
| 6
| 194
| 144.456546
|
Full Formula (W2 Se4)
Reduced Formula: WSe2
abc : 3.327069 3.327069 15.068951
angles: 90.000000 90.000000 120.000010
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 W 0.666667 0.333333 0.75
1 W 0.333333 0.666667 0.25
2 Se 0.333333 0.666667 0.861569
3 Se 0.666667 0.333333 0.361569
4 Se 0.333333 0.666667 0.638431
5 Se 0.666667 0.333333 0.138431
| 1.45
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_WSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32706918
_cell_length_b 3.32706917998
_cell_length_c 15.06895072
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural WSe2
_chemical_formula_sum 'W2 Se4'
_cell_volume 144.456572718
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Se Se1 1 0.333333 0.666667 0.861569 0 . 1
Se Se2 1 0.666667 0.333333 0.361569 0 . 1
Se Se3 1 0.333333 0.666667 0.638431 0 . 1
Se Se4 1 0.666667 0.333333 0.138431 0 . 1
W W5 1 0.666667 0.333333 0.750000 0 . 1
W W6 1 0.333333 0.666667 0.250000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 2*5 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 194, u'material_id': u'mp-1821', u'point_group': u'6/mmm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'WSe2', u'poscar': u'W2 Se4\n1.0\n3.327069 0.000000 0.000000\n-1.663535 2.881326 0.000000\n0.000000 0.000000 15.068951\nW Se\n2 4\ndirect\n0.666667 0.333333 0.750000 W\n0.333333 0.666667 0.250000 W\n0.333333 0.666667 0.861569 Se\n0.666667 0.333333 0.361569 Se\n0.333333 0.666667 0.638431 Se\n0.666667 0.333333 0.138431 Se\n', u'potcar': u'W_pv,Se', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_WSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32706918\n_cell_length_b 3.32706917998\n_cell_length_c 15.06895072\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WSe2\n_chemical_formula_sum 'W2 Se4'\n_cell_volume 144.456572718\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Se Se1 1 0.333333 0.666667 0.861569 0 . 1\n Se Se2 1 0.666667 0.333333 0.361569 0 . 1\n Se Se3 1 0.333333 0.666667 0.638431 0 . 1\n Se Se4 1 0.666667 0.333333 0.138431 0 . 1\n W W5 1 0.666667 0.333333 0.750000 0 . 1\n W W6 1 0.333333 0.666667 0.250000 0 . 1\n \n"}
|
W2 Se4
1.0
3.327069 0.000000 0.000000
-1.663535 2.881326 0.000000
0.000000 0.000000 15.068951
W Se
2 4
direct
0.666667 0.333333 0.750000 W
0.333333 0.666667 0.250000 W
0.333333 0.666667 0.861569 Se
0.666667 0.333333 0.361569 Se
0.333333 0.666667 0.638431 Se
0.666667 0.333333 0.138431 Se
|
[[13.20643606, 0.00015606, -1.06e-06], [-0.00016194, 13.20650504, -4.07e-06], [-2.4e-07, -4.589999999999999e-06, 4.02907034]]
|
[[13.36419321, 0.00010448, -1.82e-06], [-0.00021352, 13.36420796, 3.56e-06], [-1e-06, 3.039999999999999e-06, 4.04067053]]
| 3.19
| 10.15
| 10.26
| 1.011147
| true
|
mp-568018
|
RbSb2
| 6
| 12
| 254.552187
|
Full Formula (Rb2 Sb4)
Reduced Formula: RbSb2
abc : 4.238633 7.408355 8.724317
angles: 103.537719 90.000000 106.622882
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Rb 0.835291 0.670582 0.302227
1 Rb 0.164709 0.329418 0.697773
2 Sb 0.565289 0.130578 0.313643
3 Sb 0.904767 0.809534 0.892495
4 Sb 0.095233 0.190466 0.107505
5 Sb 0.434711 0.869422 0.686357
| 0.27
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_RbSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23863254
_cell_length_b 7.40835467745
_cell_length_c 8.72431698466
_cell_angle_alpha 103.537721283
_cell_angle_beta 90.0
_cell_angle_gamma 106.622884808
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSb2
_chemical_formula_sum 'Rb2 Sb4'
_cell_volume 254.552150111
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Rb Rb1 1 0.835291 0.670582 0.302227 0 . 1
Rb Rb2 1 0.164709 0.329418 0.697773 0 . 1
Sb Sb3 1 0.565289 0.130578 0.313643 0 . 1
Sb Sb4 1 0.904767 0.809534 0.892495 0 . 1
Sb Sb5 1 0.095233 0.190466 0.107505 0 . 1
Sb Sb6 1 0.434711 0.869422 0.686357 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 12, u'material_id': u'mp-568018', u'point_group': u'2/m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'RbSb2', u'poscar': u'Rb2 Sb4\n1.0\n4.238633 0.000000 0.000000\n-2.119316 6.877248 -1.759455\n0.000000 0.032038 8.724258\nRb Sb\n2 4\ndirect\n0.835291 0.670582 0.302227 Rb\n0.164709 0.329418 0.697773 Rb\n0.565289 0.130578 0.313643 Sb\n0.904767 0.809534 0.892495 Sb\n0.095233 0.190466 0.107505 Sb\n0.434711 0.869422 0.686357 Sb\n', u'potcar': u'Rb_sv,Sb', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_RbSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23863254\n_cell_length_b 7.40835467745\n_cell_length_c 8.72431698466\n_cell_angle_alpha 103.537721283\n_cell_angle_beta 90.0\n_cell_angle_gamma 106.622884808\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSb2\n_chemical_formula_sum 'Rb2 Sb4'\n_cell_volume 254.552150111\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Rb Rb1 1 0.835291 0.670582 0.302227 0 . 1\n Rb Rb2 1 0.164709 0.329418 0.697773 0 . 1\n Sb Sb3 1 0.565289 0.130578 0.313643 0 . 1\n Sb Sb4 1 0.904767 0.809534 0.892495 0 . 1\n Sb Sb5 1 0.095233 0.190466 0.107505 0 . 1\n Sb Sb6 1 0.434711 0.869422 0.686357 0 . 1\n \n"}
|
Rb2 Sb4
1.0
4.238633 0.000000 0.000000
-2.119316 6.877248 -1.759455
0.000000 0.032038 8.724258
Rb Sb
2 4
direct
0.835291 0.670582 0.302227 Rb
0.164709 0.329418 0.697773 Rb
0.565289 0.130578 0.313643 Sb
0.904767 0.809534 0.892495 Sb
0.095233 0.190466 0.107505 Sb
0.434711 0.869422 0.686357 Sb
|
[[11.93844003, 3.49e-06, -5.929999999999999e-06], [6.99e-05, 6.19760701, 0.84255757], [-6.56e-06, 0.84240266, 9.8033047]]
|
[[15.12062897, -0.00041283000000000004, 0.00016821000000000002], [-0.00034642, 9.10817032, 0.79474568], [0.00016758000000000002, 0.79459077, 16.50380267]]
| 3.05
| 9.31
| 13.58
| 1.1329
| false
|
mp-2793
|
AuSe
| 4
| 12
| 111.434584
|
Full Formula (Au2 Se2)
Reduced Formula: AuSe
abc : 3.748244 5.107030 6.448552
angles: 102.973287 90.000000 111.528811
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Au 0.5 0 0.5
1 Au 0 0 0
2 Se 0.863192 0.726384 0.276014
3 Se 0.136808 0.273616 0.723986
| 0.26
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_AuSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74824439
_cell_length_b 5.10703066594
_cell_length_c 6.44855267379
_cell_angle_alpha 102.973280767
_cell_angle_beta 90.0
_cell_angle_gamma 111.528811846
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural AuSe
_chemical_formula_sum 'Au2 Se2'
_cell_volume 111.4346093
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Se Se1 1 0.863192 0.726384 0.276014 0 . 1
Se Se2 1 0.136808 0.273616 0.723986 0 . 1
Au Au3 1 0.500000 0.000000 0.500000 0 . 1
Au Au4 1 0.000000 0.000000 0.000000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 4, u'space_group': 12, u'material_id': u'mp-2793', u'point_group': u'2/m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'AuSe', u'poscar': u'Au2 Se2\n1.0\n3.748244 0.000000 0.000000\n-1.874122 4.605649 -1.165085\n0.000000 0.025992 6.448500\nAu Se\n2 2\ndirect\n0.500000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.863192 0.726384 0.276014 Se\n0.136808 0.273616 0.723986 Se\n', u'potcar': u'Au,Se', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_AuSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74824439\n_cell_length_b 5.10703066594\n_cell_length_c 6.44855267379\n_cell_angle_alpha 102.973280767\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.528811846\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AuSe\n_chemical_formula_sum 'Au2 Se2'\n_cell_volume 111.4346093\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Se Se1 1 0.863192 0.726384 0.276014 0 . 1\n Se Se2 1 0.136808 0.273616 0.723986 0 . 1\n Au Au3 1 0.500000 0.000000 0.500000 0 . 1\n Au Au4 1 0.000000 0.000000 0.000000 0 . 1\n \n"}
|
Au2 Se2
1.0
3.748244 0.000000 0.000000
-1.874122 4.605649 -1.165085
0.000000 0.025992 6.448500
Au Se
2 2
direct
0.500000 0.000000 0.500000 Au
0.000000 0.000000 0.000000 Au
0.863192 0.726384 0.276014 Se
0.136808 0.273616 0.723986 Se
|
[[15.40435045, 6.0540000000000007e-05, 0.00013123], [6.101000000000001e-05, 6.21476448, 1.65734947], [0.00013133, 1.65735149, 10.66223758]]
|
[[16.80097751, 0.00024691, 0.00032917], [0.00024738, 6.271545560000001, 1.69244208], [0.00032927, 1.6924441, 10.799414389999999]]
| 3.28
| 10.76
| 11.29
| 1.052694
| false
|
mp-22917
|
CuBr
| 4
| 129
| 92.406572
|
Full Formula (Cu2 Br2)
Reduced Formula: CuBr
abc : 3.913750 3.913750 6.032769
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- ---- ---- --------
0 Cu 0.25 0.75 0
1 Cu 0.75 0.25 0
2 Br 0.25 0.25 0.262947
3 Br 0.75 0.75 0.737053
| 0.99
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_CuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91375032
_cell_length_b 3.91375032
_cell_length_c 6.03276863
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBr
_chemical_formula_sum 'Cu2 Br2'
_cell_volume 92.4065809791
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Cu Cu1 1 0.250000 0.750000 0.000000 0 . 1
Cu Cu2 1 0.750000 0.250000 0.000000 0 . 1
Br Br3 1 0.250000 0.250000 0.262947 0 . 1
Br Br4 1 0.750000 0.750000 0.737053 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 4, u'space_group': 129, u'material_id': u'mp-22917', u'point_group': u'4/mmm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'CuBr', u'poscar': u'Cu2 Br2\n1.0\n3.913750 0.000000 0.000000\n0.000000 3.913750 0.000000\n0.000000 0.000000 6.032769\nCu Br\n2 2\ndirect\n0.250000 0.750000 0.000000 Cu\n0.750000 0.250000 0.000000 Cu\n0.250000 0.250000 0.262947 Br\n0.750000 0.750000 0.737053 Br\n', u'potcar': u'Cu_pv,Br', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_CuBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91375032\n_cell_length_b 3.91375032\n_cell_length_c 6.03276863\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuBr\n_chemical_formula_sum 'Cu2 Br2'\n_cell_volume 92.4065809791\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Cu Cu1 1 0.250000 0.750000 0.000000 0 . 1\n Cu Cu2 1 0.750000 0.250000 0.000000 0 . 1\n Br Br3 1 0.250000 0.250000 0.262947 0 . 1\n Br Br4 1 0.750000 0.750000 0.737053 0 . 1\n \n"}
|
Cu2 Br2
1.0
3.913750 0.000000 0.000000
0.000000 3.913750 0.000000
0.000000 0.000000 6.032769
Cu Br
2 2
direct
0.250000 0.750000 0.000000 Cu
0.750000 0.250000 0.000000 Cu
0.250000 0.250000 0.262947 Br
0.750000 0.750000 0.737053 Br
|
[[5.11632318, 2.54e-06, 2.771e-05], [2.44e-06, 5.11631281, 2.7770000000000003e-05], [2.7830000000000003e-05, 2.714e-05, 4.16593131]]
|
[[14.90233418, -9.728e-05, 0.000978079999999], [-9.738e-05, 14.9570641, 0.00098878], [0.0009782, 0.00098815, 4.84771747]]
| 2.19
| 4.8
| 11.57
| 1.063333
| false
|
mp-471
|
CdAs2
| 6
| 98
| 158.598821
|
Full Formula (Cd2 As4)
Reduced Formula: CdAs2
abc : 4.767747 6.240817 6.240817
angles: 81.610048 67.543559 67.543556
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Cd 0.25 0.5 0.5
1 Cd 0 0 0
2 As 0.686942 0.188058 0.688058
3 As 0.625 0.811942 0.688058
4 As 0.563058 0.811942 0.311942
5 As 0.125 0.188058 0.311942
| 0.15
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_CdAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76774686217
_cell_length_b 6.24081669177
_cell_length_c 6.24081668981
_cell_angle_alpha 81.6100507733
_cell_angle_beta 67.5435552144
_cell_angle_gamma 67.5435551806
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdAs2
_chemical_formula_sum 'Cd2 As4'
_cell_volume 158.598815266
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
As As1 1 0.686942 0.188058 0.688058 0 . 1
As As2 1 0.625000 0.811942 0.688058 0 . 1
As As3 1 0.563058 0.811942 0.311942 0 . 1
As As4 1 0.125000 0.188058 0.311942 0 . 1
Cd Cd5 1 0.250000 0.500000 0.500000 0 . 1
Cd Cd6 1 0.000000 0.000000 0.000000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 98, u'material_id': u'mp-471', u'point_group': u'422', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'CdAs2', u'poscar': u'Cd2 As4\n1.0\n4.402238 0.000000 1.830767\n2.201119 5.767577 0.915384\n-0.013573 0.000000 6.240802\nCd As\n2 4\ndirect\n0.250000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.686942 0.188058 0.688058 As\n0.625000 0.811942 0.688058 As\n0.563058 0.811942 0.311942 As\n0.125000 0.188058 0.311942 As\n', u'potcar': u'Cd,As', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_CdAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.76774686217\n_cell_length_b 6.24081669177\n_cell_length_c 6.24081668981\n_cell_angle_alpha 81.6100507733\n_cell_angle_beta 67.5435552144\n_cell_angle_gamma 67.5435551806\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdAs2\n_chemical_formula_sum 'Cd2 As4'\n_cell_volume 158.598815266\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n As As1 1 0.686942 0.188058 0.688058 0 . 1\n As As2 1 0.625000 0.811942 0.688058 0 . 1\n As As3 1 0.563058 0.811942 0.311942 0 . 1\n As As4 1 0.125000 0.188058 0.311942 0 . 1\n Cd Cd5 1 0.250000 0.500000 0.500000 0 . 1\n Cd Cd6 1 0.000000 0.000000 0.000000 0 . 1\n \n"}
|
Cd2 As4
1.0
4.402238 0.000000 1.830767
2.201119 5.767577 0.915384
-0.013573 0.000000 6.240802
Cd As
2 4
direct
0.250000 0.500000 0.500000 Cd
0.000000 0.000000 0.000000 Cd
0.686942 0.188058 0.688058 As
0.625000 0.811942 0.688058 As
0.563058 0.811942 0.311942 As
0.125000 0.188058 0.311942 As
|
[[16.99661979, -0.01914322, 1.21075963], [-0.01428581, 14.0372692, -0.00840587], [1.21152163, -0.01337134, 14.53273877]]
|
[[23.62139002, -0.03957032, 0.9199836600000001], [-0.03471291, 21.38179461, 0.026918420000000002], [0.92074566, 0.02195295, 21.72535359]]
| 3.9
| 15.19
| 22.24
| 1.347135
| false
|
mp-9254
|
Al2Te5
| 7
| 12
| 257.808677
|
Full Formula (Al2 Te5)
Reduced Formula: Al2Te5
abc : 4.193467 7.797656 8.492581
angles: 80.635036 75.706440 74.401611
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Al 0.36612 0.86689 0.400871
1 Al 0.63388 0.13311 0.599129
2 Te 0.57362 0.72705 0.12571
3 Te 0.42638 0.27295 0.87429
4 Te 0 0 0
5 Te 0.187662 0.225131 0.399545
6 Te 0.812338 0.774869 0.600455
| 1.04
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Al2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19346671899
_cell_length_b 7.79765602747
_cell_length_c 8.49258015323
_cell_angle_alpha 80.6350345124
_cell_angle_beta 75.7064438262
_cell_angle_gamma 74.4016089377
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2Te5
_chemical_formula_sum 'Al2 Te5'
_cell_volume 257.808640524
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Al Al1 1 0.366120 0.866890 0.400871 0 . 1
Al Al2 1 0.633880 0.133110 0.599129 0 . 1
Te Te3 1 0.573620 0.727050 0.125710 0 . 1
Te Te4 1 0.426380 0.272950 0.874290 0 . 1
Te Te5 1 0.000000 0.000000 0.000000 0 . 1
Te Te6 1 0.187662 0.225131 0.399545 0 . 1
Te Te7 1 0.812338 0.774869 0.600455 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 7*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 7, u'space_group': 12, u'material_id': u'mp-9254', u'point_group': u'2/m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'Al2Te5', u'poscar': u'Al2 Te5\n1.0\n4.056056 0.000000 1.064696\n1.829738 7.469752 1.287749\n-0.061437 -0.006393 8.492356\nAl Te\n2 5\ndirect\n0.366120 0.866890 0.400871 Al\n0.633880 0.133110 0.599129 Al\n0.573620 0.727050 0.125710 Te\n0.426380 0.272950 0.874290 Te\n0.000000 0.000000 0.000000 Te\n0.187662 0.225131 0.399545 Te\n0.812338 0.774869 0.600455 Te\n', u'potcar': u'Al,Te', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_Al2Te5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19346671899\n_cell_length_b 7.79765602747\n_cell_length_c 8.49258015323\n_cell_angle_alpha 80.6350345124\n_cell_angle_beta 75.7064438262\n_cell_angle_gamma 74.4016089377\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2Te5\n_chemical_formula_sum 'Al2 Te5'\n_cell_volume 257.808640524\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Al Al1 1 0.366120 0.866890 0.400871 0 . 1\n Al Al2 1 0.633880 0.133110 0.599129 0 . 1\n Te Te3 1 0.573620 0.727050 0.125710 0 . 1\n Te Te4 1 0.426380 0.272950 0.874290 0 . 1\n Te Te5 1 0.000000 0.000000 0.000000 0 . 1\n Te Te6 1 0.187662 0.225131 0.399545 0 . 1\n Te Te7 1 0.812338 0.774869 0.600455 0 . 1\n \n"}
|
Al2 Te5
1.0
4.056056 0.000000 1.064696
1.829738 7.469752 1.287749
-0.061437 -0.006393 8.492356
Al Te
2 5
direct
0.366120 0.866890 0.400871 Al
0.633880 0.133110 0.599129 Al
0.573620 0.727050 0.125710 Te
0.426380 0.272950 0.874290 Te
0.000000 0.000000 0.000000 Te
0.187662 0.225131 0.399545 Te
0.812338 0.774869 0.600455 Te
|
[[13.46345143, 0.19685891, 1.54935256], [0.19686028, 5.5867087699999995, -0.74991859], [1.5493591, -0.74992818, 7.96758786]]
|
[[37.571681240000004, 0.24424517, 7.11198041], [0.24424654, 5.95306726, -0.9320222100000001], [7.11198695, -0.9320318000000001, 12.338726340000001]]
| 3
| 9.01
| 18.62
| 1.26998
| false
|
mp-558071
|
RbS
| 4
| 71
| 153.747367
|
Full Formula (Rb2 S2)
Reduced Formula: RbS
abc : 5.076757 6.134352 6.134352
angles: 68.337047 65.556387 65.556393
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Rb 0.722581 0.777419 0.777419
1 Rb 0.277419 0.222581 0.222581
2 S 1 0.154742 0.845258
3 S 0 0.845258 0.154742
| 1.7
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_RbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07675731775
_cell_length_b 6.13435153082
_cell_length_c 6.13435160062
_cell_angle_alpha 68.337045749
_cell_angle_beta 65.5563912017
_cell_angle_gamma 65.5563945169
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbS
_chemical_formula_sum 'Rb2 S2'
_cell_volume 153.747373193
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Rb Rb1 1 0.722581 0.777419 0.777419 0 . 1
Rb Rb2 1 0.277419 0.222581 0.222581 0 . 1
S S3 1 1.000000 0.154742 0.845258 0 . 1
S S4 1 0.000000 0.845258 0.154742 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 4, u'space_group': 71, u'material_id': u'mp-558071', u'point_group': u'mmm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'RbS', u'poscar': u'Rb2 S2\n1.0\n4.625722 0.000000 2.091927\n1.774769 5.429699 2.235807\n0.011735 0.028580 6.134274\nRb S\n2 2\ndirect\n0.722581 0.777419 0.777419 Rb\n0.277419 0.222581 0.222581 Rb\n1.000000 0.154742 0.845258 S\n0.000000 0.845258 0.154742 S\n', u'potcar': u'Rb_sv,S', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_RbS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07675731775\n_cell_length_b 6.13435153082\n_cell_length_c 6.13435160062\n_cell_angle_alpha 68.337045749\n_cell_angle_beta 65.5563912017\n_cell_angle_gamma 65.5563945169\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbS\n_chemical_formula_sum 'Rb2 S2'\n_cell_volume 153.747373193\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Rb Rb1 1 0.722581 0.777419 0.777419 0 . 1\n Rb Rb2 1 0.277419 0.222581 0.222581 0 . 1\n S S3 1 1.000000 0.154742 0.845258 0 . 1\n S S4 1 0.000000 0.845258 0.154742 0 . 1\n \n"}
|
Rb2 S2
1.0
4.625722 0.000000 2.091927
1.774769 5.429699 2.235807
0.011735 0.028580 6.134274
Rb S
2 2
direct
0.722581 0.777419 0.777419 Rb
0.277419 0.222581 0.222581 Rb
1.000000 0.154742 0.845258 S
0.000000 0.845258 0.154742 S
|
[[2.75777779, 0.05434024, -0.04338922], [0.05433236, 2.91620542, -0.12005055], [-0.04339348, -0.12004796000000001, 2.83472442]]
|
[[5.24308327, 0.109927959999999, 0.0052292099999990006], [0.10992008, 5.46136195, -0.27715756], [0.005224949999999001, -0.27715497, 5.28149524]]
| 1.68
| 2.84
| 5.33
| 0.726727
| false
|
mp-602
|
Te2Mo
| 6
| 194
| 168.317589
|
Full Formula (Te4 Mo2)
Reduced Formula: Te2Mo
abc : 3.558711 3.558711 15.346645
angles: 90.000000 90.000000 119.999994
Sites (6)
# SP a b c
--- ---- -------- -------- -------
0 Te 0.333333 0.666667 0.63208
1 Te 0.666667 0.333333 0.13208
2 Te 0.666667 0.333333 0.36792
3 Te 0.333333 0.666667 0.86792
4 Mo 0.333333 0.666667 0.25
5 Mo 0.666667 0.333333 0.75
| 0.97
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Te2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55871058
_cell_length_b 3.5587105826
_cell_length_c 15.34664507
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999999976
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo
_chemical_formula_sum 'Te4 Mo2'
_cell_volume 168.317557422
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Mo Mo1 1 0.333333 0.666667 0.250000 0 . 1
Mo Mo2 1 0.666667 0.333333 0.750000 0 . 1
Te Te3 1 0.333333 0.666667 0.632080 0 . 1
Te Te4 1 0.666667 0.333333 0.132080 0 . 1
Te Te5 1 0.666667 0.333333 0.367920 0 . 1
Te Te6 1 0.333333 0.666667 0.867920 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*0.6 2*5\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 194, u'material_id': u'mp-602', u'point_group': u'6/mmm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'Te2Mo', u'poscar': u'Te4 Mo2\n1.0\n3.558711 0.000000 0.000000\n-1.779355 3.081934 0.000000\n0.000000 0.000000 15.346645\nTe Mo\n4 2\ndirect\n0.333333 0.666667 0.632080 Te\n0.666667 0.333333 0.132080 Te\n0.666667 0.333333 0.367920 Te\n0.333333 0.666667 0.867920 Te\n0.333333 0.666667 0.250000 Mo\n0.666667 0.333333 0.750000 Mo\n', u'potcar': u'Te,Mo_pv', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_Te2Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.55871058\n_cell_length_b 3.5587105826\n_cell_length_c 15.34664507\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.999999976\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2Mo\n_chemical_formula_sum 'Te4 Mo2'\n_cell_volume 168.317557422\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Mo Mo1 1 0.333333 0.666667 0.250000 0 . 1\n Mo Mo2 1 0.666667 0.333333 0.750000 0 . 1\n Te Te3 1 0.333333 0.666667 0.632080 0 . 1\n Te Te4 1 0.666667 0.333333 0.132080 0 . 1\n Te Te5 1 0.666667 0.333333 0.367920 0 . 1\n Te Te6 1 0.333333 0.666667 0.867920 0 . 1\n \n"}
|
Te4 Mo2
1.0
3.558711 0.000000 0.000000
-1.779355 3.081934 0.000000
0.000000 0.000000 15.346645
Te Mo
4 2
direct
0.333333 0.666667 0.632080 Te
0.666667 0.333333 0.132080 Te
0.666667 0.333333 0.367920 Te
0.333333 0.666667 0.867920 Te
0.333333 0.666667 0.250000 Mo
0.666667 0.333333 0.750000 Mo
|
[[18.17796348, -0.00010465, 0.00380336], [1.517e-05, 18.17825137, 0.00331174], [0.00401595, 0.00343963, 6.35890221]]
|
[[19.63205658, -0.00039319999999999996, 0.0036222100000000003], [-0.00027338, 19.64034618, 0.00312318], [0.003834799999999, 0.00325107, 6.46683572]]
| 3.77
| 14.24
| 15.25
| 1.18327
| false
|
mp-556520
|
CoF2
| 6
| 136
| 72.623391
|
Full Formula (Co2 F4)
Reduced Formula: CoF2
abc : 3.217340 4.751052 4.751052
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- -------- --------
0 Co 0 0 0
1 Co 0.5 0.5 0.5
2 F 0 0.304019 0.304019
3 F 0 0.695981 0.695981
4 F 0.5 0.195981 0.804019
5 F 0.5 0.804019 0.195981
| 3.07
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_CoF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21733971
_cell_length_b 4.75105175
_cell_length_c 4.75105175
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoF2
_chemical_formula_sum 'Co2 F4'
_cell_volume 72.6233772177
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Co Co1 1 0.000000 0.000000 0.000000 0 . 1
Co Co2 1 0.500000 0.500000 0.500000 0 . 1
F F3 1 0.000000 0.304019 0.304019 0 . 1
F F4 1 0.000000 0.695981 0.695981 0 . 1
F F5 1 0.500000 0.195981 0.804019 0 . 1
F F6 1 0.500000 0.804019 0.195981 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 2*5 4*0.6\nLDAUL = 2 0\nLDAUJ = 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 3.32 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 136, u'material_id': u'mp-556520', u'point_group': u'4/mmm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'CoF2', u'poscar': u'Co2 F4\n1.0\n3.217340 0.000000 0.000000\n0.000000 4.751052 0.000000\n0.000000 0.000000 4.751052\nCo F\n2 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.304019 0.304019 F\n0.000000 0.695981 0.695981 F\n0.500000 0.195981 0.804019 F\n0.500000 0.804019 0.195981 F\n', u'potcar': u'Co,F', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_CoF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.21733971\n_cell_length_b 4.75105175\n_cell_length_c 4.75105175\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoF2\n_chemical_formula_sum 'Co2 F4'\n_cell_volume 72.6233772177\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Co Co1 1 0.000000 0.000000 0.000000 0 . 1\n Co Co2 1 0.500000 0.500000 0.500000 0 . 1\n F F3 1 0.000000 0.304019 0.304019 0 . 1\n F F4 1 0.000000 0.695981 0.695981 0 . 1\n F F5 1 0.500000 0.195981 0.804019 0 . 1\n F F6 1 0.500000 0.804019 0.195981 0 . 1\n \n"}
|
Co2 F4
1.0
3.217340 0.000000 0.000000
0.000000 4.751052 0.000000
0.000000 0.000000 4.751052
Co F
2 4
direct
0.000000 0.000000 0.000000 Co
0.500000 0.500000 0.500000 Co
0.000000 0.304019 0.304019 F
0.000000 0.695981 0.695981 F
0.500000 0.195981 0.804019 F
0.500000 0.804019 0.195981 F
|
[[2.67070439, 9.224000000000001e-05, -6.754000000000001e-05], [8.685000000000001e-05, 2.58229981, -0.00023608], [-8.2e-05, -0.00031969999999999996, 2.5819601]]
|
[[5.24905343, -0.00163043, 0.0005839199999990001], [-0.0016358199999990002, 6.74078138, -0.00165966], [0.0005694599999990001, -0.00174328, 6.73413635]]
| 1.62
| 2.61
| 6.24
| 0.795185
| false
|
mp-8882
|
GaP
| 4
| 186
| 83.394799
|
Full Formula (Ga2 P2)
Reduced Formula: GaP
abc : 3.880357 3.880356 6.395361
angles: 90.000000 90.000000 119.999999
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Ga 0.666667 0.333333 0.499939
1 Ga 0.333333 0.666667 0.999939
2 P 0.666667 0.333333 0.874061
3 P 0.333333 0.666667 0.374061
| 1.3
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_GaP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.8803567
_cell_length_b 3.88035670178
_cell_length_c 6.3953611
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999999985
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaP
_chemical_formula_sum 'Ga2 P2'
_cell_volume 83.3948059468
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
P P1 1 0.666667 0.333333 0.874061 0 . 1
P P2 1 0.333333 0.666667 0.374061 0 . 1
Ga Ga3 1 0.666667 0.333333 0.499939 0 . 1
Ga Ga4 1 0.333333 0.666667 0.999939 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 4, u'space_group': 186, u'material_id': u'mp-8882', u'point_group': u'6mm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'GaP', u'poscar': u'Ga2 P2\n1.0\n3.880357 0.000000 0.000000\n-1.940178 3.360487 0.000000\n0.000000 0.000000 6.395361\nGa P\n2 2\ndirect\n0.666667 0.333333 0.499939 Ga\n0.333333 0.666667 0.999939 Ga\n0.666667 0.333333 0.874061 P\n0.333333 0.666667 0.374061 P\n', u'potcar': u'Ga_d,P', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_GaP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8803567\n_cell_length_b 3.88035670178\n_cell_length_c 6.3953611\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.999999985\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaP\n_chemical_formula_sum 'Ga2 P2'\n_cell_volume 83.3948059468\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n P P1 1 0.666667 0.333333 0.874061 0 . 1\n P P2 1 0.333333 0.666667 0.374061 0 . 1\n Ga Ga3 1 0.666667 0.333333 0.499939 0 . 1\n Ga Ga4 1 0.333333 0.666667 0.999939 0 . 1\n \n"}
|
Ga2 P2
1.0
3.880357 0.000000 0.000000
-1.940178 3.360487 0.000000
0.000000 0.000000 6.395361
Ga P
2 2
direct
0.666667 0.333333 0.499939 Ga
0.333333 0.666667 0.999939 Ga
0.666667 0.333333 0.874061 P
0.333333 0.666667 0.374061 P
|
[[10.24547925, 3.381e-05, 0.00267434], [-1.584e-05, 10.24602077, -0.00455225], [-0.0028202500000000003, 0.00461505, 10.54917771]]
|
[[12.274933800000001, 8.006e-05, -0.010962409999999001], [3.0410000000000002e-05, 12.275337579999999, 0.053822140000000004], [-0.016457, 0.06298944000000001, 12.985056460000001]]
| 3.22
| 10.35
| 12.51
| 1.097257
| false
|
mp-8884
|
ZnTe
| 4
| 186
| 118.488001
|
Full Formula (Zn2 Te2)
Reduced Formula: ZnTe
abc : 4.365489 4.365489 7.179232
angles: 90.000000 90.000000 120.000008
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Zn 0.333333 0.666667 0.000482
1 Zn 0.666667 0.333333 0.500482
2 Te 0.333333 0.666667 0.374518
3 Te 0.666667 0.333333 0.874518
| 1.1
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_ZnTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.365489
_cell_length_b 4.36548900525
_cell_length_c 7.17923226
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.99999996
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnTe
_chemical_formula_sum 'Zn2 Te2'
_cell_volume 118.488017363
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Zn Zn1 1 0.333333 0.666667 0.000482 0 . 1
Zn Zn2 1 0.666667 0.333333 0.500482 0 . 1
Te Te3 1 0.333333 0.666667 0.374518 0 . 1
Te Te4 1 0.666667 0.333333 0.874518 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 4, u'space_group': 186, u'material_id': u'mp-8884', u'point_group': u'6mm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'ZnTe', u'poscar': u'Zn2 Te2\n1.0\n4.365489 0.000000 0.000000\n-2.182745 3.780624 0.000000\n0.000000 0.000000 7.179232\nZn Te\n2 2\ndirect\n0.333333 0.666667 0.000482 Zn\n0.666667 0.333333 0.500482 Zn\n0.333333 0.666667 0.374518 Te\n0.666667 0.333333 0.874518 Te\n', u'potcar': u'Zn,Te', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_ZnTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.365489\n_cell_length_b 4.36548900525\n_cell_length_c 7.17923226\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999996\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnTe\n_chemical_formula_sum 'Zn2 Te2'\n_cell_volume 118.488017363\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Zn Zn1 1 0.333333 0.666667 0.000482 0 . 1\n Zn Zn2 1 0.666667 0.333333 0.500482 0 . 1\n Te Te3 1 0.333333 0.666667 0.374518 0 . 1\n Te Te4 1 0.666667 0.333333 0.874518 0 . 1\n \n"}
|
Zn2 Te2
1.0
4.365489 0.000000 0.000000
-2.182745 3.780624 0.000000
0.000000 0.000000 7.179232
Zn Te
2 2
direct
0.333333 0.666667 0.000482 Zn
0.666667 0.333333 0.500482 Zn
0.333333 0.666667 0.374518 Te
0.666667 0.333333 0.874518 Te
|
[[8.74093996, 1.884e-05, -0.00011611], [1.7450000000000004e-05, 8.74078293, -0.00092833], [0.00020029, 0.00112096, 8.79248373]]
|
[[11.35673783, 0.00012244, -0.0041370999999999995], [0.00012105, 11.35739918, 0.00259997], [-0.0038207000000000002, 0.00464926, 11.83591344]]
| 2.96
| 8.76
| 11.52
| 1.061452
| false
|
mp-22888
|
CaBr2
| 6
| 58
| 205.721224
|
Full Formula (Ca2 Br4)
Reduced Formula: CaBr2
abc : 4.383589 6.701125 7.003281
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- ------- --------
0 Ca 0 0 0
1 Ca 0.5 0.5 0.5
2 Br 0 0.27641 0.326833
3 Br 0 0.72359 0.673167
4 Br 0.5 0.77641 0.173167
5 Br 0.5 0.22359 0.826833
| 4.53
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_CaBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38358884
_cell_length_b 6.70112517
_cell_length_c 7.00328092
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaBr2
_chemical_formula_sum 'Ca2 Br4'
_cell_volume 205.721219526
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ca Ca1 1 0.000000 0.000000 0.000000 0 . 1
Ca Ca2 1 0.500000 0.500000 0.500000 0 . 1
Br Br3 1 0.000000 0.276410 0.326833 0 . 1
Br Br4 1 0.000000 0.723590 0.673167 0 . 1
Br Br5 1 0.500000 0.776410 0.173167 0 . 1
Br Br6 1 0.500000 0.223590 0.826833 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 58, u'material_id': u'mp-22888', u'point_group': u'mmm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'CaBr2', u'poscar': u'Ca2 Br4\n1.0\n4.383589 0.000000 0.000000\n0.000000 6.701125 0.000000\n0.000000 0.000000 7.003281\nCa Br\n2 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.276410 0.326833 Br\n0.000000 0.723590 0.673167 Br\n0.500000 0.776410 0.173167 Br\n0.500000 0.223590 0.826833 Br\n', u'potcar': u'Ca_sv,Br', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_CaBr2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38358884\n_cell_length_b 6.70112517\n_cell_length_c 7.00328092\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaBr2\n_chemical_formula_sum 'Ca2 Br4'\n_cell_volume 205.721219526\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Ca Ca1 1 0.000000 0.000000 0.000000 0 . 1\n Ca Ca2 1 0.500000 0.500000 0.500000 0 . 1\n Br Br3 1 0.000000 0.276410 0.326833 0 . 1\n Br Br4 1 0.000000 0.723590 0.673167 0 . 1\n Br Br5 1 0.500000 0.776410 0.173167 0 . 1\n Br Br6 1 0.500000 0.223590 0.826833 0 . 1\n \n"}
|
Ca2 Br4
1.0
4.383589 0.000000 0.000000
0.000000 6.701125 0.000000
0.000000 0.000000 7.003281
Ca Br
2 4
direct
0.000000 0.000000 0.000000 Ca
0.500000 0.500000 0.500000 Ca
0.000000 0.276410 0.326833 Br
0.000000 0.723590 0.673167 Br
0.500000 0.776410 0.173167 Br
0.500000 0.223590 0.826833 Br
|
[[3.19046885, -4.0300000000000004e-05, -5.5399999999999995e-06], [-6.312e-05, 3.08514966, 0.00133275], [-7.031e-05, -0.00021949, 3.11547968]]
|
[[6.645213249999999, -0.00077575, -0.0011323000000000001], [-0.00079857, 7.92094464, 0.009026320000000001], [-0.0011970700000000002, 0.00747408, 8.389023739999999]]
| 1.77
| 3.13
| 7.65
| 0.883661
| false
|
mp-1634
|
MoSe2
| 6
| 194
| 148.112376
|
Full Formula (Mo2 Se4)
Reduced Formula: MoSe2
abc : 3.326949 3.326949 15.451423
angles: 90.000000 90.000000 120.000010
Sites (6)
# SP a b c
--- ---- -------- -------- -------
0 Mo 0.666667 0.333333 0.75
1 Mo 0.333333 0.666667 0.25
2 Se 0.333333 0.666667 0.85825
3 Se 0.666667 0.333333 0.35825
4 Se 0.333333 0.666667 0.64175
5 Se 0.666667 0.333333 0.14175
| 1.42
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_MoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32694913
_cell_length_b 3.32694913797
_cell_length_c 15.45142322
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.00000002
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoSe2
_chemical_formula_sum 'Mo2 Se4'
_cell_volume 148.112407646
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Se Se1 1 0.333333 0.666667 0.858250 0 . 1
Se Se2 1 0.666667 0.333333 0.358250 0 . 1
Se Se3 1 0.333333 0.666667 0.641750 0 . 1
Se Se4 1 0.666667 0.333333 0.141750 0 . 1
Mo Mo5 1 0.666667 0.333333 0.750000 0 . 1
Mo Mo6 1 0.333333 0.666667 0.250000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 2*5 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 194, u'material_id': u'mp-1634', u'point_group': u'6/mmm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'MoSe2', u'poscar': u'Mo2 Se4\n1.0\n3.326949 0.000000 0.000000\n-1.663475 2.881222 0.000000\n0.000000 0.000000 15.451423\nMo Se\n2 4\ndirect\n0.666667 0.333333 0.750000 Mo\n0.333333 0.666667 0.250000 Mo\n0.333333 0.666667 0.858250 Se\n0.666667 0.333333 0.358250 Se\n0.333333 0.666667 0.641750 Se\n0.666667 0.333333 0.141750 Se\n', u'potcar': u'Mo_pv,Se', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_MoSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32694913\n_cell_length_b 3.32694913797\n_cell_length_c 15.45142322\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000002\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoSe2\n_chemical_formula_sum 'Mo2 Se4'\n_cell_volume 148.112407646\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Se Se1 1 0.333333 0.666667 0.858250 0 . 1\n Se Se2 1 0.666667 0.333333 0.358250 0 . 1\n Se Se3 1 0.333333 0.666667 0.641750 0 . 1\n Se Se4 1 0.666667 0.333333 0.141750 0 . 1\n Mo Mo5 1 0.666667 0.333333 0.750000 0 . 1\n Mo Mo6 1 0.333333 0.666667 0.250000 0 . 1\n \n"}
|
Mo2 Se4
1.0
3.326949 0.000000 0.000000
-1.663475 2.881222 0.000000
0.000000 0.000000 15.451423
Mo Se
2 4
direct
0.666667 0.333333 0.750000 Mo
0.333333 0.666667 0.250000 Mo
0.333333 0.666667 0.858250 Se
0.666667 0.333333 0.358250 Se
0.333333 0.666667 0.641750 Se
0.666667 0.333333 0.141750 Se
|
[[14.12566883, -6.421000000000001e-05, 1.2780000000000001e-05], [7.162000000000001e-05, 14.08484017, 3.719e-05], [1.2780000000000001e-05, 3.813e-05, 3.76952654]]
|
[[14.59086318, -0.00158555, 2.0030000000000003e-05], [-0.0014497199999990002, 16.82275896, 0.00017243], [2.0030000000000003e-05, 0.00017337, 3.78492567]]
| 3.26
| 10.66
| 11.73
| 1.069298
| true
|
mp-556911
|
FeF2
| 6
| 136
| 76.942457
|
Full Formula (Fe2 F4)
Reduced Formula: FeF2
abc : 3.341748 4.798397 4.798397
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- -------- --------
0 Fe 0.5 0.5 0.5
1 Fe 0 0 0
2 F 0 0.698849 0.698849
3 F 0.5 0.801151 0.198849
4 F 0 0.301151 0.301151
5 F 0.5 0.198849 0.801151
| 3.24
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_FeF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34174835
_cell_length_b 4.79839682
_cell_length_c 4.79839682
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeF2
_chemical_formula_sum 'Fe2 F4'
_cell_volume 76.9424593014
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Fe Fe1 1 0.500000 0.500000 0.500000 0 . 1
Fe Fe2 1 0.000000 0.000000 0.000000 0 . 1
F F3 1 0.000000 0.698849 0.698849 0 . 1
F F4 1 0.500000 0.801151 0.198849 0 . 1
F F5 1 0.000000 0.301151 0.301151 0 . 1
F F6 1 0.500000 0.198849 0.801151 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 2*5 4*0.6\nLDAUL = 2 0\nLDAUJ = 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 5.3 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 136, u'material_id': u'mp-556911', u'point_group': u'4/mmm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'FeF2', u'poscar': u'Fe2 F4\n1.0\n3.341748 0.000000 0.000000\n0.000000 4.798397 0.000000\n0.000000 0.000000 4.798397\nFe F\n2 4\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.698849 0.698849 F\n0.500000 0.801151 0.198849 F\n0.000000 0.301151 0.301151 F\n0.500000 0.198849 0.801151 F\n', u'potcar': u'Fe_pv,F', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_FeF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.34174835\n_cell_length_b 4.79839682\n_cell_length_c 4.79839682\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeF2\n_chemical_formula_sum 'Fe2 F4'\n_cell_volume 76.9424593014\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Fe Fe1 1 0.500000 0.500000 0.500000 0 . 1\n Fe Fe2 1 0.000000 0.000000 0.000000 0 . 1\n F F3 1 0.000000 0.698849 0.698849 0 . 1\n F F4 1 0.500000 0.801151 0.198849 0 . 1\n F F5 1 0.000000 0.301151 0.301151 0 . 1\n F F6 1 0.500000 0.198849 0.801151 0 . 1\n \n"}
|
Fe2 F4
1.0
3.341748 0.000000 0.000000
0.000000 4.798397 0.000000
0.000000 0.000000 4.798397
Fe F
2 4
direct
0.500000 0.500000 0.500000 Fe
0.000000 0.000000 0.000000 Fe
0.000000 0.698849 0.698849 F
0.500000 0.801151 0.198849 F
0.000000 0.301151 0.301151 F
0.500000 0.198849 0.801151 F
|
[[2.45532087, -5.304000000000001e-05, 1.8970000000000003e-05], [-5.39e-05, 2.39699514, 0.00185824], [1.7130000000000004e-05, 0.0018751, 2.39757279]]
|
[[5.9083847600000015, -0.00299929, 0.00271687], [-0.00300015, 7.01682658, 0.01490467], [0.0027150300000000002, 0.014921529999999001, 7.01926887]]
| 1.55
| 2.42
| 6.65
| 0.822822
| false
|
mp-1873
|
ZnF2
| 6
| 136
| 73.460447
|
Full Formula (Zn2 F4)
Reduced Formula: ZnF2
abc : 3.185033 4.802527 4.802527
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- ------- -------
0 Zn 0.5 0.5 0.5
1 Zn 0 0 0
2 F 0 0.69583 0.69583
3 F 0.5 0.80417 0.19583
4 F 0 0.30417 0.30417
5 F 0.5 0.19583 0.80417
| 3.48
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_ZnF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18503296
_cell_length_b 4.80252682
_cell_length_c 4.80252682
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnF2
_chemical_formula_sum 'Zn2 F4'
_cell_volume 73.4604405821
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
F F1 1 0.000000 0.695830 0.695830 0 . 1
F F2 1 0.500000 0.804170 0.195830 0 . 1
F F3 1 0.000000 0.304170 0.304170 0 . 1
F F4 1 0.500000 0.195830 0.804170 0 . 1
Zn Zn5 1 0.500000 0.500000 0.500000 0 . 1
Zn Zn6 1 0.000000 0.000000 0.000000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 136, u'material_id': u'mp-1873', u'point_group': u'4/mmm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'ZnF2', u'poscar': u'Zn2 F4\n1.0\n3.185033 0.000000 0.000000\n0.000000 4.802527 0.000000\n0.000000 0.000000 4.802527\nZn F\n2 4\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.000000 0.695830 0.695830 F\n0.500000 0.804170 0.195830 F\n0.000000 0.304170 0.304170 F\n0.500000 0.195830 0.804170 F\n', u'potcar': u'Zn,F', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_ZnF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18503296\n_cell_length_b 4.80252682\n_cell_length_c 4.80252682\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnF2\n_chemical_formula_sum 'Zn2 F4'\n_cell_volume 73.4604405821\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n F F1 1 0.000000 0.695830 0.695830 0 . 1\n F F2 1 0.500000 0.804170 0.195830 0 . 1\n F F3 1 0.000000 0.304170 0.304170 0 . 1\n F F4 1 0.500000 0.195830 0.804170 0 . 1\n Zn Zn5 1 0.500000 0.500000 0.500000 0 . 1\n Zn Zn6 1 0.000000 0.000000 0.000000 0 . 1\n \n"}
|
Zn2 F4
1.0
3.185033 0.000000 0.000000
0.000000 4.802527 0.000000
0.000000 0.000000 4.802527
Zn F
2 4
direct
0.500000 0.500000 0.500000 Zn
0.000000 0.000000 0.000000 Zn
0.000000 0.695830 0.695830 F
0.500000 0.804170 0.195830 F
0.000000 0.304170 0.304170 F
0.500000 0.195830 0.804170 F
|
[[2.59088093, 8.52e-06, 1.2390000000000002e-05], [-4.89e-06, 2.5441026, 0.04913671], [-1.6550000000000002e-05, 0.04743763, 2.53037748]]
|
[[6.74534092, -0.00062971, -0.00029757000000000004], [-0.0006431200000000001, 8.83809758, 0.0669202], [-0.00032651, 0.06522112000000001, 8.82247445]]
| 1.6
| 2.56
| 8.14
| 0.910624
| false
|
mp-8880
|
AlP
| 4
| 186
| 83.437821
|
Full Formula (Al2 P2)
Reduced Formula: AlP
abc : 3.885548 3.885549 6.381572
angles: 90.000000 90.000000 119.999995
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Al 0.333333 0.666667 6.4e-05
1 Al 0.666667 0.333333 0.500064
2 P 0.333333 0.666667 0.374936
3 P 0.666667 0.333333 0.874936
| 1.96
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_AlP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88554844
_cell_length_b 3.88554844288
_cell_length_c 6.38157202
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999999975
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlP
_chemical_formula_sum 'Al2 P2'
_cell_volume 83.4378225866
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Al Al1 1 0.333333 0.666667 0.000064 0 . 1
Al Al2 1 0.666667 0.333333 0.500064 0 . 1
P P3 1 0.333333 0.666667 0.374936 0 . 1
P P4 1 0.666667 0.333333 0.874936 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 4, u'space_group': 186, u'material_id': u'mp-8880', u'point_group': u'6mm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'AlP', u'poscar': u'Al2 P2\n1.0\n3.885548 0.000000 0.000000\n-1.942774 3.364984 0.000000\n0.000000 0.000000 6.381572\nAl P\n2 2\ndirect\n0.333333 0.666667 0.000064 Al\n0.666667 0.333333 0.500064 Al\n0.333333 0.666667 0.374936 P\n0.666667 0.333333 0.874936 P\n', u'potcar': u'Al,P', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_AlP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88554844\n_cell_length_b 3.88554844288\n_cell_length_c 6.38157202\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.999999975\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlP\n_chemical_formula_sum 'Al2 P2'\n_cell_volume 83.4378225866\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Al Al1 1 0.333333 0.666667 0.000064 0 . 1\n Al Al2 1 0.666667 0.333333 0.500064 0 . 1\n P P3 1 0.333333 0.666667 0.374936 0 . 1\n P P4 1 0.666667 0.333333 0.874936 0 . 1\n \n"}
|
Al2 P2
1.0
3.885548 0.000000 0.000000
-1.942774 3.364984 0.000000
0.000000 0.000000 6.381572
Al P
2 2
direct
0.333333 0.666667 0.000064 Al
0.666667 0.333333 0.500064 Al
0.333333 0.666667 0.374936 P
0.666667 0.333333 0.874936 P
|
[[8.09351466, -1.96e-06, 0.00109591], [-1.42e-06, 8.09349989, -0.00228546], [-0.0010955, 0.00228501, 8.43328168]]
|
[[10.26540715, -8.109999999999999e-06, -0.006717519999999], [-7.5699999999999995e-06, 10.26570478, 0.0165463], [-0.008908929999999001, 0.02111677, 11.0268443]]
| 2.86
| 8.21
| 10.52
| 1.022016
| false
|
mp-380
|
ZnSe
| 4
| 186
| 94.80441
|
Full Formula (Zn2 Se2)
Reduced Formula: ZnSe
abc : 4.053527 4.053527 6.662417
angles: 90.000000 90.000000 120.000009
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Zn 0.333333 0.666667 0.000584
1 Zn 0.666667 0.333333 0.500584
2 Se 0.333333 0.666667 0.374416
3 Se 0.666667 0.333333 0.874416
| 1.2
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_ZnSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05352711
_cell_length_b 4.0535271056
_cell_length_c 6.66241734
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999999954
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSe
_chemical_formula_sum 'Zn2 Se2'
_cell_volume 94.8044294905
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Zn Zn1 1 0.333333 0.666667 0.000584 0 . 1
Zn Zn2 1 0.666667 0.333333 0.500584 0 . 1
Se Se3 1 0.333333 0.666667 0.374416 0 . 1
Se Se4 1 0.666667 0.333333 0.874416 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 4, u'space_group': 186, u'material_id': u'mp-380', u'point_group': u'6mm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'ZnSe', u'poscar': u'Zn2 Se2\n1.0\n4.053527 0.000000 0.000000\n-2.026764 3.510457 0.000000\n0.000000 0.000000 6.662417\nZn Se\n2 2\ndirect\n0.333333 0.666667 0.000584 Zn\n0.666667 0.333333 0.500584 Zn\n0.333333 0.666667 0.374416 Se\n0.666667 0.333333 0.874416 Se\n', u'potcar': u'Zn,Se', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_ZnSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05352711\n_cell_length_b 4.0535271056\n_cell_length_c 6.66241734\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.999999954\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnSe\n_chemical_formula_sum 'Zn2 Se2'\n_cell_volume 94.8044294905\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Zn Zn1 1 0.333333 0.666667 0.000584 0 . 1\n Zn Zn2 1 0.666667 0.333333 0.500584 0 . 1\n Se Se3 1 0.333333 0.666667 0.374416 0 . 1\n Se Se4 1 0.666667 0.333333 0.874416 0 . 1\n \n"}
|
Zn2 Se2
1.0
4.053527 0.000000 0.000000
-2.026764 3.510457 0.000000
0.000000 0.000000 6.662417
Zn Se
2 2
direct
0.333333 0.666667 0.000584 Zn
0.666667 0.333333 0.500584 Zn
0.333333 0.666667 0.374416 Se
0.666667 0.333333 0.874416 Se
|
[[7.15574301, -1.043e-05, -0.00015334], [-1.3610000000000002e-05, 7.15568677, -3.9e-05], [0.00023224, 0.00017361, 7.22056046]]
|
[[10.2230635, -0.00012123, 0.00161309], [-0.00012440999999900002, 10.22319967, 0.00894971], [0.00199867, 0.00916232, 10.75265452]]
| 2.68
| 7.18
| 10.4
| 1.017033
| false
|
mp-28248
|
CdI2
| 6
| 186
| 244.114951
|
Full Formula (Cd2 I4)
Reduced Formula: CdI2
abc : 4.334895 4.334895 15.000530
angles: 90.000000 90.000000 120.000007
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Cd 0.333333 0.666667 0.500003
1 Cd 0.666667 0.333333 1
2 I 0 0 0.61487
3 I 0 0 0.11487
4 I 0.666667 0.333333 0.385127
5 I 0.333333 0.666667 0.885127
| 2.37
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33489525
_cell_length_b 4.33489525315
_cell_length_c 15.00052966
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000000052
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd2 I4'
_cell_volume 244.114985768
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Cd Cd1 1 0.333333 0.666667 0.500003 0 . 1
Cd Cd2 1 0.666667 0.333333 1.000003 0 . 1
I I3 1 0.000000 0.000000 0.614870 0 . 1
I I4 1 0.000000 0.000000 0.114870 0 . 1
I I5 1 0.666667 0.333333 0.385127 0 . 1
I I6 1 0.333333 0.666667 0.885127 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 186, u'material_id': u'mp-28248', u'point_group': u'6mm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'CdI2', u'poscar': u'Cd2 I4\n1.0\n4.334895 0.000000 0.000000\n-2.167448 3.754129 0.000000\n0.000000 0.000000 15.000530\nCd I\n2 4\ndirect\n0.333333 0.666667 0.500003 Cd\n0.666667 0.333333 1.000003 Cd\n0.000000 0.000000 0.614870 I\n0.000000 0.000000 0.114870 I\n0.666667 0.333333 0.385127 I\n0.333333 0.666667 0.885127 I\n', u'potcar': u'Cd,I', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_CdI2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33489525\n_cell_length_b 4.33489525315\n_cell_length_c 15.00052966\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.000000052\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdI2\n_chemical_formula_sum 'Cd2 I4'\n_cell_volume 244.114985768\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Cd Cd1 1 0.333333 0.666667 0.500003 0 . 1\n Cd Cd2 1 0.666667 0.333333 1.000003 0 . 1\n I I3 1 0.000000 0.000000 0.614870 0 . 1\n I I4 1 0.000000 0.000000 0.114870 0 . 1\n I I5 1 0.666667 0.333333 0.385127 0 . 1\n I I6 1 0.333333 0.666667 0.885127 0 . 1\n \n"}
|
Cd2 I4
1.0
4.334895 0.000000 0.000000
-2.167448 3.754129 0.000000
0.000000 0.000000 15.000530
Cd I
2 4
direct
0.333333 0.666667 0.500003 Cd
0.666667 0.333333 1.000003 Cd
0.000000 0.000000 0.614870 I
0.000000 0.000000 0.114870 I
0.666667 0.333333 0.385127 I
0.333333 0.666667 0.885127 I
|
[[5.05084105, -2.74e-06, 0.00010796], [-1.31e-06, 5.05083606, 8.881000000000001e-05], [3.96e-05, 4.6e-05, 3.6034668400000003]]
|
[[13.27116517, -0.00016277000000000002, 0.00011083000000000001], [-0.00016134, 13.27188903, -0.00033954], [4.2470000000000005e-05, -0.00038235, 4.176281579999999]]
| 2.14
| 4.57
| 10.24
| 1.0103
| true
|
mp-8881
|
AlAs
| 4
| 186
| 94.243923
|
Full Formula (Al2 As2)
Reduced Formula: AlAs
abc : 4.045529 4.045529 6.649241
angles: 90.000000 90.000000 120.000005
Sites (4)
# SP a b c
--- ---- -------- -------- -------
0 Al 0.333333 0.666667 0.00076
1 Al 0.666667 0.333333 0.50076
2 As 0.333333 0.666667 0.37524
3 As 0.666667 0.333333 0.87524
| 1.69
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_AlAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04552947
_cell_length_b 4.04552947875
_cell_length_c 6.64924147
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.00000001
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlAs
_chemical_formula_sum 'Al2 As2'
_cell_volume 94.2439490389
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Al Al1 1 0.333333 0.666667 0.000760 0 . 1
Al Al2 1 0.666667 0.333333 0.500760 0 . 1
As As3 1 0.333333 0.666667 0.375240 0 . 1
As As4 1 0.666667 0.333333 0.875240 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 4, u'space_group': 186, u'material_id': u'mp-8881', u'point_group': u'6mm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'AlAs', u'poscar': u'Al2 As2\n1.0\n4.045529 0.000000 0.000000\n-2.022765 3.503531 0.000000\n0.000000 0.000000 6.649241\nAl As\n2 2\ndirect\n0.333333 0.666667 0.000760 Al\n0.666667 0.333333 0.500760 Al\n0.333333 0.666667 0.375240 As\n0.666667 0.333333 0.875240 As\n', u'potcar': u'Al,As', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_AlAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04552947\n_cell_length_b 4.04552947875\n_cell_length_c 6.64924147\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.00000001\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlAs\n_chemical_formula_sum 'Al2 As2'\n_cell_volume 94.2439490389\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Al Al1 1 0.333333 0.666667 0.000760 0 . 1\n Al Al2 1 0.666667 0.333333 0.500760 0 . 1\n As As3 1 0.333333 0.666667 0.375240 0 . 1\n As As4 1 0.666667 0.333333 0.875240 0 . 1\n \n"}
|
Al2 As2
1.0
4.045529 0.000000 0.000000
-2.022765 3.503531 0.000000
0.000000 0.000000 6.649241
Al As
2 2
direct
0.333333 0.666667 0.000760 Al
0.666667 0.333333 0.500760 Al
0.333333 0.666667 0.375240 As
0.666667 0.333333 0.875240 As
|
[[9.38553223, -4.43e-06, 0.00074931], [-5.05e-06, 9.38549684, -0.00094987], [-0.00074861, 0.00094929, 9.71791024]]
|
[[11.3159462, -5.208e-05, -0.00545001], [-5.27e-05, 11.31640623, 0.006625639999999], [-0.006947930000000001, 0.008524799999999, 12.02078895]]
| 3.08
| 9.5
| 11.55
| 1.062582
| false
|
mp-1591
|
Al4C3
| 7
| 166
| 81.564133
|
Full Formula (Al4 C3)
Reduced Formula: Al4C3
abc : 8.593243 8.593243 8.593243
angles: 22.507414 22.507412 22.507414
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Al 0.870097 0.870097 0.870097
1 Al 0.129903 0.129903 0.129903
2 Al 0.706511 0.706511 0.706511
3 Al 0.293489 0.293489 0.293489
4 C 0.783262 0.783262 0.783262
5 C 0.216738 0.216738 0.216738
6 C 0 0 0
| 1.32
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Al4C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59324246455
_cell_length_b 8.59324246619
_cell_length_c 8.59324246036
_cell_angle_alpha 22.5074101508
_cell_angle_beta 22.5074101127
_cell_angle_gamma 22.5074101464
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al4C3
_chemical_formula_sum 'Al4 C3'
_cell_volume 81.5640991498
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
C C1 1 0.783262 0.783262 0.783262 0 . 1
C C2 1 0.216738 0.216738 0.216738 0 . 1
C C3 1 0.000000 0.000000 0.000000 0 . 1
Al Al4 1 0.870097 0.870097 0.870097 0 . 1
Al Al5 1 0.129903 0.129903 0.129903 0 . 1
Al Al6 1 0.706511 0.706511 0.706511 0 . 1
Al Al7 1 0.293489 0.293489 0.293489 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 7*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 7, u'space_group': 166, u'material_id': u'mp-1591', u'point_group': u'-3m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'Al4C3', u'poscar': u'Al4 C3\n1.0\n3.286480 -0.001949 7.939954\n1.576730 2.883553 7.939954\n-0.003289 -0.001949 8.593242\nAl C\n4 3\ndirect\n0.870097 0.870097 0.870097 Al\n0.129903 0.129903 0.129903 Al\n0.706511 0.706511 0.706511 Al\n0.293489 0.293489 0.293489 Al\n0.783262 0.783262 0.783262 C\n0.216738 0.216738 0.216738 C\n0.000000 0.000000 0.000000 C\n', u'potcar': u'Al,C', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_Al4C3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.59324246455\n_cell_length_b 8.59324246619\n_cell_length_c 8.59324246036\n_cell_angle_alpha 22.5074101508\n_cell_angle_beta 22.5074101127\n_cell_angle_gamma 22.5074101464\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al4C3\n_chemical_formula_sum 'Al4 C3'\n_cell_volume 81.5640991498\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n C C1 1 0.783262 0.783262 0.783262 0 . 1\n C C2 1 0.216738 0.216738 0.216738 0 . 1\n C C3 1 0.000000 0.000000 0.000000 0 . 1\n Al Al4 1 0.870097 0.870097 0.870097 0 . 1\n Al Al5 1 0.129903 0.129903 0.129903 0 . 1\n Al Al6 1 0.706511 0.706511 0.706511 0 . 1\n Al Al7 1 0.293489 0.293489 0.293489 0 . 1\n \n"}
|
Al4 C3
1.0
3.286480 -0.001949 7.939954
1.576730 2.883553 7.939954
-0.003289 -0.001949 8.593242
Al C
4 3
direct
0.870097 0.870097 0.870097 Al
0.129903 0.129903 0.129903 Al
0.706511 0.706511 0.706511 Al
0.293489 0.293489 0.293489 Al
0.783262 0.783262 0.783262 C
0.216738 0.216738 0.216738 C
0.000000 0.000000 0.000000 C
|
[[7.80762598, 0.02687147, 0.22837452], [0.02687159, 7.7782000700000005, 0.13531849], [0.22837543000000002, 0.13531922, 8.91230275]]
|
[[17.23674728, 0.04430569, 0.377060399999999], [0.04430581, 17.18848484, 0.22346632], [0.37706131, 0.22346705, 19.060868810000002]]
| 2.86
| 8.17
| 17.83
| 1.251151
| false
|
mp-1818
|
SiF4
| 5
| 217
| 87.578887
|
Full Formula (Si1 F4)
Reduced Formula: SiF4
abc : 4.845521 4.845520 4.845520
angles: 109.471215 109.471213 109.471224
Sites (5)
# SP a b c
--- ---- -------- -------- --------
0 Si 0 0 0
1 F 1 1 0.673407
2 F 0.326593 0.326593 0.326593
3 F 0.673407 0 1
4 F 0 0.673407 1
| 7.72
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_SiF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.8455204603
_cell_length_b 4.84552046221
_cell_length_c 4.84552046
_cell_angle_alpha 109.471220667
_cell_angle_beta 109.471220675
_cell_angle_gamma 109.471220586
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiF4
_chemical_formula_sum 'Si1 F4'
_cell_volume 87.5788835315
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
F F1 1 1.000000 1.000000 0.673407 0 . 1
F F2 1 0.326593 0.326593 0.326593 0 . 1
F F3 1 0.673407 0.000000 1.000000 0 . 1
F F4 1 0.000000 0.673407 1.000000 0 . 1
Si Si5 1 0.000000 0.000000 0.000000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 5*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 5, u'space_group': 217, u'material_id': u'mp-1818', u'point_group': u'-43m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'SiF4', u'poscar': u'Si1 F4\n1.0\n4.568401 0.000000 -1.615173\n-2.284200 3.956351 -1.615173\n0.000000 0.000000 4.845520\nSi F\n1 4\ndirect\n0.000000 0.000000 0.000000 Si\n1.000000 1.000000 0.673407 F\n0.326593 0.326593 0.326593 F\n0.673407 0.000000 1.000000 F\n0.000000 0.673407 1.000000 F\n', u'potcar': u'Si,F', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_SiF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8455204603\n_cell_length_b 4.84552046221\n_cell_length_c 4.84552046\n_cell_angle_alpha 109.471220667\n_cell_angle_beta 109.471220675\n_cell_angle_gamma 109.471220586\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiF4\n_chemical_formula_sum 'Si1 F4'\n_cell_volume 87.5788835315\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n F F1 1 1.000000 1.000000 0.673407 0 . 1\n F F2 1 0.326593 0.326593 0.326593 0 . 1\n F F3 1 0.673407 0.000000 1.000000 0 . 1\n F F4 1 0.000000 0.673407 1.000000 0 . 1\n Si Si5 1 0.000000 0.000000 0.000000 0 . 1\n \n"}
|
Si1 F4
1.0
4.568401 0.000000 -1.615173
-2.284200 3.956351 -1.615173
0.000000 0.000000 4.845520
Si F
1 4
direct
0.000000 0.000000 0.000000 Si
1.000000 1.000000 0.673407 F
0.326593 0.326593 0.326593 F
0.673407 0.000000 1.000000 F
0.000000 0.673407 1.000000 F
|
[[1.63028329, 3.515000000000001e-05, 2.0920000000000003e-05], [-3.504e-05, 1.63029277, -3.54e-06], [-2.252e-05, 2.5750000000000002e-05, 1.63030995]]
|
[[2.16876801, 0.00059744, -0.00020715], [0.00052725, 2.16942919, -0.00154416], [-0.00025059, -0.00151487, 2.16850169]]
| 1.28
| 1.63
| 2.17
| 0.33646
| false
|
mp-28266
|
P2Pd
| 6
| 15
| 102.953722
|
Full Formula (P4 Pd2)
Reduced Formula: P2Pd
abc : 4.555191 4.555191 5.839255
angles: 106.390041 111.854993 99.270056
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 P 0.023543 0.061764 0.333714
1 P 0.22805 0.68983 0.166286
2 P 0.77195 0.31017 0.833714
3 P 0.976457 0.938236 0.666286
4 Pd 0.5 0.5 0.5
5 Pd 0.5 0 0
| 0.46
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_P2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55519124893
_cell_length_b 4.55519125145
_cell_length_c 5.83925552777
_cell_angle_alpha 106.390041055
_cell_angle_beta 111.854994416
_cell_angle_gamma 99.2700506102
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2Pd
_chemical_formula_sum 'P4 Pd2'
_cell_volume 102.953744897
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
P P1 1 0.023543 0.061764 0.333714 0 . 1
P P2 1 0.228050 0.689830 0.166286 0 . 1
P P3 1 0.771950 0.310170 0.833714 0 . 1
P P4 1 0.976457 0.938236 0.666286 0 . 1
Pd Pd5 1 0.500000 0.500000 0.500000 0 . 1
Pd Pd6 1 0.500000 0.000000 0.000000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 15, u'material_id': u'mp-28266', u'point_group': u'2/m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'P2Pd', u'poscar': u'P4 Pd2\n1.0\n4.233798 -0.039409 -1.680228\n-1.266742 4.177760 -1.300557\n-0.021238 0.014784 5.839198\nP Pd\n4 2\ndirect\n0.023543 0.061764 0.333714 P\n0.228050 0.689830 0.166286 P\n0.771950 0.310170 0.833714 P\n0.976457 0.938236 0.666286 P\n0.500000 0.500000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n', u'potcar': u'P,Pd', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_P2Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55519124893\n_cell_length_b 4.55519125145\n_cell_length_c 5.83925552777\n_cell_angle_alpha 106.390041055\n_cell_angle_beta 111.854994416\n_cell_angle_gamma 99.2700506102\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P2Pd\n_chemical_formula_sum 'P4 Pd2'\n_cell_volume 102.953744897\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n P P1 1 0.023543 0.061764 0.333714 0 . 1\n P P2 1 0.228050 0.689830 0.166286 0 . 1\n P P3 1 0.771950 0.310170 0.833714 0 . 1\n P P4 1 0.976457 0.938236 0.666286 0 . 1\n Pd Pd5 1 0.500000 0.500000 0.500000 0 . 1\n Pd Pd6 1 0.500000 0.000000 0.000000 0 . 1\n \n"}
|
P4 Pd2
1.0
4.233798 -0.039409 -1.680228
-1.266742 4.177760 -1.300557
-0.021238 0.014784 5.839198
P Pd
4 2
direct
0.023543 0.061764 0.333714 P
0.228050 0.689830 0.166286 P
0.771950 0.310170 0.833714 P
0.976457 0.938236 0.666286 P
0.500000 0.500000 0.500000 Pd
0.500000 0.000000 0.000000 Pd
|
[[23.45743177, -1.31226376, -1.08265083], [-1.3122553, 23.33221275, -0.49115477], [-1.08263023, -0.49115404, 21.00028587]]
|
[[24.88969783, -0.26902055, -0.7321656], [-0.26901208999999904, 24.65509472, -1.12952292], [-0.732144999999999, -1.12952219, 22.999174659999998]]
| 4.75
| 22.6
| 24.18
| 1.383456
| false
|
mp-684
|
BaS2
| 6
| 15
| 182.173442
|
Full Formula (Ba2 S4)
Reduced Formula: BaS2
abc : 4.837511 5.258402 8.430444
angles: 79.898944 73.327112 62.614234
Sites (6)
# SP a b c
--- ---- -------- ------- --------
0 Ba 0.141038 0.25 0.75
1 Ba 0.858962 0.75 0.25
2 S 0.483196 0.30201 0.020116
3 S 0.805322 0.19799 0.479884
4 S 0.194678 0.80201 0.520116
5 S 0.516804 0.69799 0.979884
| 1.58
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_BaS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83751108584
_cell_length_b 5.25840209098
_cell_length_c 8.43044386211
_cell_angle_alpha 79.8989398556
_cell_angle_beta 73.3271116503
_cell_angle_gamma 62.6142351746
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaS2
_chemical_formula_sum 'Ba2 S4'
_cell_volume 182.173424389
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
S S1 1 0.483196 0.302010 0.020116 0 . 1
S S2 1 0.805322 0.197990 0.479884 0 . 1
S S3 1 0.194678 0.802010 0.520116 0 . 1
S S4 1 0.516804 0.697990 0.979884 0 . 1
Ba Ba5 1 0.141038 0.250000 0.750000 0 . 1
Ba Ba6 1 0.858962 0.750000 0.250000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 15, u'material_id': u'mp-684', u'point_group': u'2/m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'BaS2', u'poscar': u'Ba2 S4\n1.0\n4.634695 0.000000 1.386044\n2.251459 4.663425 0.913342\n0.003411 0.014449 8.430431\nBa S\n2 4\ndirect\n0.141038 0.250000 0.750000 Ba\n0.858962 0.750000 0.250000 Ba\n0.483196 0.302010 0.020116 S\n0.805322 0.197990 0.479884 S\n0.194678 0.802010 0.520116 S\n0.516804 0.697990 0.979884 S\n', u'potcar': u'Ba_sv,S', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_BaS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.83751108584\n_cell_length_b 5.25840209098\n_cell_length_c 8.43044386211\n_cell_angle_alpha 79.8989398556\n_cell_angle_beta 73.3271116503\n_cell_angle_gamma 62.6142351746\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaS2\n_chemical_formula_sum 'Ba2 S4'\n_cell_volume 182.173424389\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n S S1 1 0.483196 0.302010 0.020116 0 . 1\n S S2 1 0.805322 0.197990 0.479884 0 . 1\n S S3 1 0.194678 0.802010 0.520116 0 . 1\n S S4 1 0.516804 0.697990 0.979884 0 . 1\n Ba Ba5 1 0.141038 0.250000 0.750000 0 . 1\n Ba Ba6 1 0.858962 0.750000 0.250000 0 . 1\n \n"}
|
Ba2 S4
1.0
4.634695 0.000000 1.386044
2.251459 4.663425 0.913342
0.003411 0.014449 8.430431
Ba S
2 4
direct
0.141038 0.250000 0.750000 Ba
0.858962 0.750000 0.250000 Ba
0.483196 0.302010 0.020116 S
0.805322 0.197990 0.479884 S
0.194678 0.802010 0.520116 S
0.516804 0.697990 0.979884 S
|
[[4.64989072, -0.04447942, 0.09553388], [-0.04448348, 5.92217961, 0.14877278], [0.09548886000000001, 0.14876439, 4.35908753]]
|
[[10.60747503, -0.06340087999999901, 0.36506437], [-0.06340493999999901, 10.81127295, 0.22076314], [0.36501935, 0.22075475, 9.490966910000001]]
| 2.23
| 4.98
| 10.3
| 1.012837
| false
|
mp-555934
|
VF2
| 6
| 136
| 79.66241
|
Full Formula (V2 F4)
Reduced Formula: VF2
abc : 3.325177 4.894624 4.894624
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- -------- --------
0 V 0.5 0.5 0.5
1 V 0 0 0
2 F 0 0.693678 0.693678
3 F 0.5 0.806322 0.193678
4 F 0 0.306322 0.306322
5 F 0.5 0.193678 0.806322
| 2.25
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_VF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32517719
_cell_length_b 4.89462425
_cell_length_c 4.89462425
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF2
_chemical_formula_sum 'V2 F4'
_cell_volume 79.6624222766
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
V V1 1 0.500000 0.500000 0.500000 0 . 1
V V2 1 0.000000 0.000000 0.000000 0 . 1
F F3 1 0.000000 0.693678 0.693678 0 . 1
F F4 1 0.500000 0.806322 0.193678 0 . 1
F F5 1 0.000000 0.306322 0.306322 0 . 1
F F6 1 0.500000 0.193678 0.806322 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 2*5 4*0.6\nLDAUL = 2 0\nLDAUJ = 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 3.25 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 136, u'material_id': u'mp-555934', u'point_group': u'4/mmm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'VF2', u'poscar': u'V2 F4\n1.0\n3.325177 0.000000 0.000000\n0.000000 4.894624 0.000000\n0.000000 0.000000 4.894624\nV F\n2 4\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.000000 0.693678 0.693678 F\n0.500000 0.806322 0.193678 F\n0.000000 0.306322 0.306322 F\n0.500000 0.193678 0.806322 F\n', u'potcar': u'V_pv,F', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_VF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32517719\n_cell_length_b 4.89462425\n_cell_length_c 4.89462425\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VF2\n_chemical_formula_sum 'V2 F4'\n_cell_volume 79.6624222766\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n V V1 1 0.500000 0.500000 0.500000 0 . 1\n V V2 1 0.000000 0.000000 0.000000 0 . 1\n F F3 1 0.000000 0.693678 0.693678 0 . 1\n F F4 1 0.500000 0.806322 0.193678 0 . 1\n F F5 1 0.000000 0.306322 0.306322 0 . 1\n F F6 1 0.500000 0.193678 0.806322 0 . 1\n \n"}
|
V2 F4
1.0
3.325177 0.000000 0.000000
0.000000 4.894624 0.000000
0.000000 0.000000 4.894624
V F
2 4
direct
0.500000 0.500000 0.500000 V
0.000000 0.000000 0.000000 V
0.000000 0.693678 0.693678 F
0.500000 0.806322 0.193678 F
0.000000 0.306322 0.306322 F
0.500000 0.193678 0.806322 F
|
[[2.5140336899999998, 4.855000000000001e-05, 4.536e-05], [-3.768e-05, 2.46056257, 0.0005675], [-3.745e-05, 0.00015602000000000001, 2.46052296]]
|
[[4.49128504, 0.00016891, 0.0001938], [8.268000000000001e-05, 4.4395026600000005, 0.00082642], [0.00011099, 0.00041494000000000004, 4.439910409999999]]
| 1.57
| 2.48
| 4.46
| 0.649335
| false
|
mp-8560
|
SF6
| 7
| 229
| 107.444948
|
Full Formula (S1 F6)
Reduced Formula: SF6
abc : 5.187236 5.187235 5.187235
angles: 109.471216 109.471214 109.471224
Sites (7)
# SP a b c
--- ---- ------- ------- -------
0 S 0 0 0
1 F 0 0.73337 0.73337
2 F 0 0.26663 0.26663
3 F 0.26663 1 0.26663
4 F 0.73337 0 0.73337
5 F 0.73337 0.73337 0
6 F 0.26663 0.26663 0
| 5.78
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_SF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.1872354998
_cell_length_b 5.18723549742
_cell_length_c 5.1872355
_cell_angle_alpha 109.471220645
_cell_angle_beta 109.471220635
_cell_angle_gamma 109.471220588
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural SF6
_chemical_formula_sum 'S1 F6'
_cell_volume 107.444949308
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
F F1 1 0.000000 0.733370 0.733370 0 . 1
F F2 1 0.000000 0.266630 0.266630 0 . 1
F F3 1 0.266630 1.000000 0.266630 0 . 1
F F4 1 0.733370 0.000000 0.733370 0 . 1
F F5 1 0.733370 0.733370 0.000000 0 . 1
F F6 1 0.266630 0.266630 0.000000 0 . 1
S S7 1 0.000000 0.000000 0.000000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 7*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 7, u'space_group': 229, u'material_id': u'mp-8560', u'point_group': u'm-3m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'SF6', u'poscar': u'S1 F6\n1.0\n4.890573 0.000000 -1.729078\n-2.445286 4.235360 -1.729078\n0.000000 0.000000 5.187235\nS F\n1 6\ndirect\n0.000000 0.000000 0.000000 S\n0.000000 0.733370 0.733370 F\n0.000000 0.266630 0.266630 F\n0.266630 1.000000 0.266630 F\n0.733370 0.000000 0.733370 F\n0.733370 0.733370 0.000000 F\n0.266630 0.266630 0.000000 F\n', u'potcar': u'S,F', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_SF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1872354998\n_cell_length_b 5.18723549742\n_cell_length_c 5.1872355\n_cell_angle_alpha 109.471220645\n_cell_angle_beta 109.471220635\n_cell_angle_gamma 109.471220588\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SF6\n_chemical_formula_sum 'S1 F6'\n_cell_volume 107.444949308\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n F F1 1 0.000000 0.733370 0.733370 0 . 1\n F F2 1 0.000000 0.266630 0.266630 0 . 1\n F F3 1 0.266630 1.000000 0.266630 0 . 1\n F F4 1 0.733370 0.000000 0.733370 0 . 1\n F F5 1 0.733370 0.733370 0.000000 0 . 1\n F F6 1 0.266630 0.266630 0.000000 0 . 1\n S S7 1 0.000000 0.000000 0.000000 0 . 1\n \n"}
|
S1 F6
1.0
4.890573 0.000000 -1.729078
-2.445286 4.235360 -1.729078
0.000000 0.000000 5.187235
S F
1 6
direct
0.000000 0.000000 0.000000 S
0.000000 0.733370 0.733370 F
0.000000 0.266630 0.266630 F
0.266630 1.000000 0.266630 F
0.733370 0.000000 0.733370 F
0.733370 0.733370 0.000000 F
0.266630 0.266630 0.000000 F
|
[[1.7144059299999999, -1.1580000000000001e-05, 1.1670000000000002e-05], [-8.68e-06, 1.71441077, -7.2e-07], [8.69e-06, -4.01e-06, 1.71443692]]
|
[[2.14746271, -1.778999999999999e-05, 2.3429999999999994e-05], [-1.489e-05, 2.1475259700000002, -1.5850000000000002e-05], [2.0450000000000002e-05, -1.9140000000000003e-05, 2.14759769]]
| 1.31
| 1.71
| 2.15
| 0.332438
| true
|
mp-560588
|
ZnS
| 4
| 186
| 81.074319
|
Full Formula (Zn2 S2)
Reduced Formula: ZnS
abc : 3.851065 3.851066 6.312347
angles: 90.000000 90.000000 120.000000
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Zn 0.333333 0.666667 0.000146
1 Zn 0.666667 0.333333 0.500146
2 S 0.333333 0.666667 0.374854
3 S 0.666667 0.333333 0.874854
| 2.08
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_ZnS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85106517
_cell_length_b 3.85106559785
_cell_length_c 6.31234733
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999996411
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnS
_chemical_formula_sum 'Zn2 S2'
_cell_volume 81.0743208329
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Zn Zn1 1 0.333333 0.666667 0.000146 0 . 1
Zn Zn2 1 0.666667 0.333333 0.500146 0 . 1
S S3 1 0.333333 0.666667 0.374854 0 . 1
S S4 1 0.666667 0.333333 0.874854 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 4, u'space_group': 186, u'material_id': u'mp-560588', u'point_group': u'6mm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'ZnS', u'poscar': u'Zn2 S2\n1.0\n3.851065 0.000000 0.000000\n-1.925533 3.335121 0.000000\n0.000000 0.000000 6.312347\nZn S\n2 2\ndirect\n0.333333 0.666667 0.000146 Zn\n0.666667 0.333333 0.500146 Zn\n0.333333 0.666667 0.374854 S\n0.666667 0.333333 0.874854 S\n', u'potcar': u'Zn,S', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_ZnS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85106517\n_cell_length_b 3.85106559785\n_cell_length_c 6.31234733\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.999996411\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnS\n_chemical_formula_sum 'Zn2 S2'\n_cell_volume 81.0743208329\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Zn Zn1 1 0.333333 0.666667 0.000146 0 . 1\n Zn Zn2 1 0.666667 0.333333 0.500146 0 . 1\n S S3 1 0.333333 0.666667 0.374854 0 . 1\n S S4 1 0.666667 0.333333 0.874854 0 . 1\n \n"}
|
Zn2 S2
1.0
3.851065 0.000000 0.000000
-1.925533 3.335121 0.000000
0.000000 0.000000 6.312347
Zn S
2 2
direct
0.333333 0.666667 0.000146 Zn
0.666667 0.333333 0.500146 Zn
0.333333 0.666667 0.374854 S
0.666667 0.333333 0.874854 S
|
[[5.78489982, 7.699999999999999e-07, -0.00042971000000000003], [6.499999999999999e-07, 5.78487079, -0.00091017], [0.0008470800000000001, 0.0012630999999999999, 5.91397728]]
|
[[8.931320790000001, -7.294e-05, 0.0034209600000000002], [-7.306000000000001e-05, 8.928298120000001, -0.00794708], [0.00469775, -0.005773810000000001, 9.43037844]]
| 2.41
| 5.83
| 9.1
| 0.959041
| false
|
mp-566755
|
NiF2
| 6
| 58
| 68.691278
|
Full Formula (Ni2 F4)
Reduced Formula: NiF2
abc : 3.118153 4.644076 4.743565
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- -------- --------
0 Ni 0 0 0
1 Ni 0.5 0.5 0.5
2 F 0 0.288007 0.319894
3 F 0.5 0.211993 0.819894
4 F 0 0.711993 0.680106
5 F 0.5 0.788007 0.180106
| 4.81
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_NiF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11815289
_cell_length_b 4.64407633
_cell_length_c 4.74356529
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiF2
_chemical_formula_sum 'Ni2 F4'
_cell_volume 68.6912844918
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ni Ni1 1 0.000000 0.000000 0.000000 0 . 1
Ni Ni2 1 0.500000 0.500000 0.500000 0 . 1
F F3 1 0.000000 0.288007 0.319894 0 . 1
F F4 1 0.500000 0.211993 0.819894 0 . 1
F F5 1 0.000000 0.711993 0.680106 0 . 1
F F6 1 0.500000 0.788007 0.180106 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 2*5 4*0.6\nLDAUL = 2 0\nLDAUJ = 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 6.2 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 58, u'material_id': u'mp-566755', u'point_group': u'mmm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'NiF2', u'poscar': u'Ni2 F4\n1.0\n3.118153 0.000000 0.000000\n0.000000 4.644076 0.000000\n0.000000 0.000000 4.743565\nNi F\n2 4\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.288007 0.319894 F\n0.500000 0.211993 0.819894 F\n0.000000 0.711993 0.680106 F\n0.500000 0.788007 0.180106 F\n', u'potcar': u'Ni_pv,F', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_NiF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.11815289\n_cell_length_b 4.64407633\n_cell_length_c 4.74356529\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiF2\n_chemical_formula_sum 'Ni2 F4'\n_cell_volume 68.6912844918\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Ni Ni1 1 0.000000 0.000000 0.000000 0 . 1\n Ni Ni2 1 0.500000 0.500000 0.500000 0 . 1\n F F3 1 0.000000 0.288007 0.319894 0 . 1\n F F4 1 0.500000 0.211993 0.819894 0 . 1\n F F5 1 0.000000 0.711993 0.680106 0 . 1\n F F6 1 0.500000 0.788007 0.180106 0 . 1\n \n"}
|
Ni2 F4
1.0
3.118153 0.000000 0.000000
0.000000 4.644076 0.000000
0.000000 0.000000 4.743565
Ni F
2 4
direct
0.000000 0.000000 0.000000 Ni
0.500000 0.500000 0.500000 Ni
0.000000 0.288007 0.319894 F
0.500000 0.211993 0.819894 F
0.000000 0.711993 0.680106 F
0.500000 0.788007 0.180106 F
|
[[2.60419758, 4.589999999999999e-06, 6.56e-06], [1.5899999999999998e-06, 2.46365168, 0.00234396], [-2.6499999999999996e-06, 0.00335844, 2.47960754]]
|
[[4.94508491, -0.00012126, 0.00013161], [-0.00012426, 5.33348598, 0.0027919900000000003], [0.0001224, 0.003806469999999, 5.31837406]]
| 1.59
| 2.52
| 5.2
| 0.716003
| false
|
mp-22003
|
NaN3
| 4
| 166
| 60.035134
|
Full Formula (Na1 N3)
Reduced Formula: NaN3
abc : 5.544128 5.544129 5.544128
angles: 38.757849 38.757850 38.757846
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Na 0 0 0
1 N 0.577159 0.577159 0.577159
2 N 0.5 0.5 0.5
3 N 0.422841 0.422841 0.422841
| 4.02
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_NaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54412805571
_cell_length_b 5.54412805669
_cell_length_c 5.54412805726
_cell_angle_alpha 38.7578550632
_cell_angle_beta 38.7578550759
_cell_angle_gamma 38.7578550458
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaN3
_chemical_formula_sum 'Na1 N3'
_cell_volume 60.035140714
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
N N1 1 0.577159 0.577159 0.577159 0 . 1
N N2 1 0.500000 0.500000 0.500000 0 . 1
N N3 1 0.422841 0.422841 0.422841 0 . 1
Na Na4 1 0.000000 0.000000 0.000000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 4, u'space_group': 166, u'material_id': u'mp-22003', u'point_group': u'-3m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'NaN3', u'poscar': u'Na1 N3\n1.0\n3.469458 -0.001069 4.324375\n1.519566 3.118984 4.324375\n-0.001711 -0.001069 5.544128\nNa N\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.577159 0.577159 0.577159 N\n0.500000 0.500000 0.500000 N\n0.422841 0.422841 0.422841 N\n', u'potcar': u'Na_pv,N', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_NaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.54412805571\n_cell_length_b 5.54412805669\n_cell_length_c 5.54412805726\n_cell_angle_alpha 38.7578550632\n_cell_angle_beta 38.7578550759\n_cell_angle_gamma 38.7578550458\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaN3\n_chemical_formula_sum 'Na1 N3'\n_cell_volume 60.035140714\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n N N1 1 0.577159 0.577159 0.577159 0 . 1\n N N2 1 0.500000 0.500000 0.500000 0 . 1\n N N3 1 0.422841 0.422841 0.422841 0 . 1\n Na Na4 1 0.000000 0.000000 0.000000 0 . 1\n \n"}
|
Na1 N3
1.0
3.469458 -0.001069 4.324375
1.519566 3.118984 4.324375
-0.001711 -0.001069 5.544128
Na N
1 3
direct
0.000000 0.000000 0.000000 Na
0.577159 0.577159 0.577159 N
0.500000 0.500000 0.500000 N
0.422841 0.422841 0.422841 N
|
[[2.00688536, 0.08798078000000001, 0.4005378], [0.08798047, 1.9210772500000002, 0.25031116000000003], [0.40053733, 0.25031163, 3.00568033]]
|
[[4.24946657, 0.21981951, 1.00202044], [0.2198192, 4.03826299, 0.62602746], [1.00201997, 0.62602793, 6.7661064799999995]]
| 1.52
| 2.31
| 5.02
| 0.700704
| false
|
mp-23267
|
BeCl2
| 6
| 72
| 160.049383
|
Full Formula (Be2 Cl4)
Reduced Formula: BeCl2
abc : 5.247063 5.737911 6.585860
angles: 115.824980 113.475579 90.000000
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Be 0.25 0 0
1 Be 0.75 0 0
2 Cl 0.603482 0.911542 0.206964
3 Cl 0.396518 0.088458 0.793036
4 Cl 0.103482 0.295422 0.206964
5 Cl 0.896518 0.704578 0.793036
| 6.33
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_BeCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24706284914
_cell_length_b 5.73791102506
_cell_length_c 6.58585978096
_cell_angle_alpha 115.824976964
_cell_angle_beta 113.475583429
_cell_angle_gamma 89.9999999973
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeCl2
_chemical_formula_sum 'Be2 Cl4'
_cell_volume 160.049399936
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Be Be1 1 0.250000 0.000000 0.000000 0 . 1
Be Be2 1 0.750000 0.000000 0.000000 0 . 1
Cl Cl3 1 0.603482 0.911542 0.206964 0 . 1
Cl Cl4 1 0.396518 0.088458 0.793036 0 . 1
Cl Cl5 1 0.103482 0.295422 0.206964 0 . 1
Cl Cl6 1 0.896518 0.704578 0.793036 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 6*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 6, u'space_group': 72, u'material_id': u'mp-23267', u'point_group': u'mmm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'BeCl2', u'poscar': u'Be2 Cl4\n1.0\n4.751105 0.000000 -2.226807\n-1.163020 5.041189 -2.481414\n0.188076 0.018337 6.583148\nBe Cl\n2 4\ndirect\n0.250000 0.000000 0.000000 Be\n0.750000 0.000000 0.000000 Be\n0.603482 0.911542 0.206964 Cl\n0.396518 0.088458 0.793036 Cl\n0.103482 0.295422 0.206964 Cl\n0.896518 0.704578 0.793036 Cl\n', u'potcar': u'Be_sv,Cl', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_BeCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.24706284914\n_cell_length_b 5.73791102506\n_cell_length_c 6.58585978096\n_cell_angle_alpha 115.824976964\n_cell_angle_beta 113.475583429\n_cell_angle_gamma 89.9999999973\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeCl2\n_chemical_formula_sum 'Be2 Cl4'\n_cell_volume 160.049399936\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Be Be1 1 0.250000 0.000000 0.000000 0 . 1\n Be Be2 1 0.750000 0.000000 0.000000 0 . 1\n Cl Cl3 1 0.603482 0.911542 0.206964 0 . 1\n Cl Cl4 1 0.396518 0.088458 0.793036 0 . 1\n Cl Cl5 1 0.103482 0.295422 0.206964 0 . 1\n Cl Cl6 1 0.896518 0.704578 0.793036 0 . 1\n \n"}
|
Be2 Cl4
1.0
4.751105 0.000000 -2.226807
-1.163020 5.041189 -2.481414
0.188076 0.018337 6.583148
Be Cl
2 4
direct
0.250000 0.000000 0.000000 Be
0.750000 0.000000 0.000000 Be
0.603482 0.911542 0.206964 Cl
0.396518 0.088458 0.793036 Cl
0.103482 0.295422 0.206964 Cl
0.896518 0.704578 0.793036 Cl
|
[[2.47737803, 0.00094461, -0.13352934], [0.00096323, 2.18931589, 0.00201651], [-0.13353211, 0.00201559, 2.25477899]]
|
[[3.95070574, -0.0017917399999990001, -0.6720063300000001], [-0.0017731199999990001, 2.5149433, -0.0034448200000000003], [-0.6720090999999999, -0.00344574, 2.82340128]]
| 1.52
| 2.31
| 3.1
| 0.491362
| false
|
mp-927
|
CuP2
| 12
| 14
| 194.500185
|
Full Formula (Cu4 P8)
Reduced Formula: CuP2
abc : 4.820067 5.804531 7.532304
angles: 112.640725 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Cu 0.037605 0.77213 0.918173
1 Cu 0.537605 0.72787 0.581827
2 Cu 0.962395 0.22787 0.081827
3 Cu 0.462395 0.27213 0.418173
4 P 0.384366 0.67388 0.080168
5 P 0.884366 0.82612 0.419832
6 P 0.615634 0.32612 0.919832
7 P 0.115634 0.17388 0.580168
8 P 0.777563 0.452699 0.698736
9 P 0.277563 0.047301 0.801264
10 P 0.222437 0.547301 0.301264
11 P 0.722437 0.952699 0.198736
| 0.86
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_CuP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82006694
_cell_length_b 5.80453105044
_cell_length_c 7.53230406588
_cell_angle_alpha 112.64072084
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuP2
_chemical_formula_sum 'Cu4 P8'
_cell_volume 194.500195886
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
P P1 1 0.384366 0.673880 0.080168 0 . 1
P P2 1 0.884366 0.826120 0.419832 0 . 1
P P3 1 0.615634 0.326120 0.919832 0 . 1
P P4 1 0.115634 0.173880 0.580168 0 . 1
P P5 1 0.777563 0.452699 0.698736 0 . 1
P P6 1 0.277563 0.047301 0.801264 0 . 1
P P7 1 0.222437 0.547301 0.301264 0 . 1
P P8 1 0.722437 0.952699 0.198736 0 . 1
Cu Cu9 1 0.037605 0.772130 0.918173 0 . 1
Cu Cu10 1 0.537605 0.727870 0.581827 0 . 1
Cu Cu11 1 0.962395 0.227870 0.081827 0 . 1
Cu Cu12 1 0.462395 0.272130 0.418173 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 14, u'material_id': u'mp-927', u'point_group': u'2/m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'CuP2', u'poscar': u'Cu4 P8\n1.0\n4.820067 0.000000 0.000000\n0.000000 5.356319 -2.236611\n0.000000 0.003021 7.532303\nCu P\n4 8\ndirect\n0.037605 0.772130 0.918173 Cu\n0.537605 0.727870 0.581827 Cu\n0.962395 0.227870 0.081827 Cu\n0.462395 0.272130 0.418173 Cu\n0.384366 0.673880 0.080168 P\n0.884366 0.826120 0.419832 P\n0.615634 0.326120 0.919832 P\n0.115634 0.173880 0.580168 P\n0.777563 0.452699 0.698736 P\n0.277563 0.047301 0.801264 P\n0.222437 0.547301 0.301264 P\n0.722437 0.952699 0.198736 P\n', u'potcar': u'Cu_pv,P', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_CuP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.82006694\n_cell_length_b 5.80453105044\n_cell_length_c 7.53230406588\n_cell_angle_alpha 112.64072084\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuP2\n_chemical_formula_sum 'Cu4 P8'\n_cell_volume 194.500195886\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n P P1 1 0.384366 0.673880 0.080168 0 . 1\n P P2 1 0.884366 0.826120 0.419832 0 . 1\n P P3 1 0.615634 0.326120 0.919832 0 . 1\n P P4 1 0.115634 0.173880 0.580168 0 . 1\n P P5 1 0.777563 0.452699 0.698736 0 . 1\n P P6 1 0.277563 0.047301 0.801264 0 . 1\n P P7 1 0.222437 0.547301 0.301264 0 . 1\n P P8 1 0.722437 0.952699 0.198736 0 . 1\n Cu Cu9 1 0.037605 0.772130 0.918173 0 . 1\n Cu Cu10 1 0.537605 0.727870 0.581827 0 . 1\n Cu Cu11 1 0.962395 0.227870 0.081827 0 . 1\n Cu Cu12 1 0.462395 0.272130 0.418173 0 . 1\n \n"}
|
Cu4 P8
1.0
4.820067 0.000000 0.000000
0.000000 5.356319 -2.236611
0.000000 0.003021 7.532303
Cu P
4 8
direct
0.037605 0.772130 0.918173 Cu
0.537605 0.727870 0.581827 Cu
0.962395 0.227870 0.081827 Cu
0.462395 0.272130 0.418173 Cu
0.384366 0.673880 0.080168 P
0.884366 0.826120 0.419832 P
0.615634 0.326120 0.919832 P
0.115634 0.173880 0.580168 P
0.777563 0.452699 0.698736 P
0.277563 0.047301 0.801264 P
0.222437 0.547301 0.301264 P
0.722437 0.952699 0.198736 P
|
[[16.91959953, -0.00456569, 0.00024756], [-0.0029906, 15.64324149, -0.27963611], [-0.00040912, -0.27892267, 16.33392268]]
|
[[17.57178195, 0.011770929999999001, 0.00980258], [0.01334602, 15.87531738, -0.15975298000000002], [0.009145899999999001, -0.159039539999999, 16.67694716]]
| 4.04
| 16.3
| 16.71
| 1.222976
| false
|
mp-487
|
MnP4
| 10
| 2
| 146.388796
|
Full Formula (Mn2 P8)
Reduced Formula: MnP4
abc : 5.109771 5.835873 5.868215
angles: 107.343200 115.842817 93.754203
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Mn 0.786304 0.275961 0.784675
1 Mn 0.213696 0.724039 0.215325
2 P 0.397916 0.803144 0.954977
3 P 0.602084 0.196856 0.045023
4 P 0.939139 0.304838 0.489749
5 P 0.060861 0.695162 0.510251
6 P 0.246079 0.331251 0.119761
7 P 0.753921 0.668749 0.880239
8 P 0.303362 0.151038 0.422255
9 P 0.696638 0.848962 0.577745
| 0.43
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_MnP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10977071002
_cell_length_b 5.8358734654
_cell_length_c 5.86821541532
_cell_angle_alpha 107.343204443
_cell_angle_beta 115.842815479
_cell_angle_gamma 93.7541928814
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnP4
_chemical_formula_sum 'Mn2 P8'
_cell_volume 146.388794239
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
P P1 1 0.397916 0.803144 0.954977 0 . 1
P P2 1 0.602084 0.196856 0.045023 0 . 1
P P3 1 0.939139 0.304838 0.489749 0 . 1
P P4 1 0.060861 0.695162 0.510251 0 . 1
P P5 1 0.246079 0.331251 0.119761 0 . 1
P P6 1 0.753921 0.668749 0.880239 0 . 1
P P7 1 0.303362 0.151038 0.422255 0 . 1
P P8 1 0.696638 0.848962 0.577745 0 . 1
Mn Mn9 1 0.786304 0.275961 0.784675 0 . 1
Mn Mn10 1 0.213696 0.724039 0.215325 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 2*5 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 10, u'space_group': 2, u'material_id': u'mp-487', u'point_group': u'-1', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'MnP4', u'poscar': u'Mn2 P8\n1.0\n4.599343 0.002740 -2.226162\n-1.269512 5.424134 -1.739117\n-0.001539 -0.000929 5.868215\nMn P\n2 8\ndirect\n0.786304 0.275961 0.784675 Mn\n0.213696 0.724039 0.215325 Mn\n0.397916 0.803144 0.954977 P\n0.602084 0.196856 0.045023 P\n0.939139 0.304838 0.489749 P\n0.060861 0.695162 0.510251 P\n0.246079 0.331251 0.119761 P\n0.753921 0.668749 0.880239 P\n0.303362 0.151038 0.422255 P\n0.696638 0.848962 0.577745 P\n', u'potcar': u'Mn_pv,P', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_MnP4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.10977071002\n_cell_length_b 5.8358734654\n_cell_length_c 5.86821541532\n_cell_angle_alpha 107.343204443\n_cell_angle_beta 115.842815479\n_cell_angle_gamma 93.7541928814\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnP4\n_chemical_formula_sum 'Mn2 P8'\n_cell_volume 146.388794239\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n P P1 1 0.397916 0.803144 0.954977 0 . 1\n P P2 1 0.602084 0.196856 0.045023 0 . 1\n P P3 1 0.939139 0.304838 0.489749 0 . 1\n P P4 1 0.060861 0.695162 0.510251 0 . 1\n P P5 1 0.246079 0.331251 0.119761 0 . 1\n P P6 1 0.753921 0.668749 0.880239 0 . 1\n P P7 1 0.303362 0.151038 0.422255 0 . 1\n P P8 1 0.696638 0.848962 0.577745 0 . 1\n Mn Mn9 1 0.786304 0.275961 0.784675 0 . 1\n Mn Mn10 1 0.213696 0.724039 0.215325 0 . 1\n \n"}
|
Mn2 P8
1.0
4.599343 0.002740 -2.226162
-1.269512 5.424134 -1.739117
-0.001539 -0.000929 5.868215
Mn P
2 8
direct
0.786304 0.275961 0.784675 Mn
0.213696 0.724039 0.215325 Mn
0.397916 0.803144 0.954977 P
0.602084 0.196856 0.045023 P
0.939139 0.304838 0.489749 P
0.060861 0.695162 0.510251 P
0.246079 0.331251 0.119761 P
0.753921 0.668749 0.880239 P
0.303362 0.151038 0.422255 P
0.696638 0.848962 0.577745 P
|
[[19.11627334, 0.55146262, -0.15423641], [0.55146421, 19.64105531, 0.20117867], [-0.15424265, 0.20117413, 19.78218561]]
|
[[23.92787037, 0.93523142, -0.20837534], [0.93523301, 24.949609539999997, -0.1254533], [-0.20838158, -0.12545784000000001, 26.266935269999998]]
| 4.42
| 19.51
| 25.05
| 1.398808
| false
|
mp-29504
|
ClF
| 8
| 14
| 172.969006
|
Full Formula (Cl4 F4)
Reduced Formula: ClF
abc : 3.739401 6.563057 7.338659
angles: 106.182137 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Cl 0.489882 0.152913 0.290153
1 Cl 0.989882 0.847087 0.209847
2 Cl 0.510118 0.847087 0.709847
3 Cl 0.010118 0.152913 0.790153
4 F 0.219556 0.367614 0.346816
5 F 0.719556 0.632386 0.153184
6 F 0.780444 0.632386 0.653184
7 F 0.280444 0.367614 0.846816
| 2.05
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_ClF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73940138
_cell_length_b 6.56305622432
_cell_length_c 7.33865863036
_cell_angle_alpha 106.182137942
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural ClF
_chemical_formula_sum 'Cl4 F4'
_cell_volume 172.969002295
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
F F1 1 0.219556 0.367614 0.346816 0 . 1
F F2 1 0.719556 0.632386 0.153184 0 . 1
F F3 1 0.780444 0.632386 0.653184 0 . 1
F F4 1 0.280444 0.367614 0.846816 0 . 1
Cl Cl5 1 0.489882 0.152913 0.290153 0 . 1
Cl Cl6 1 0.989882 0.847087 0.209847 0 . 1
Cl Cl7 1 0.510118 0.847087 0.709847 0 . 1
Cl Cl8 1 0.010118 0.152913 0.790153 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 14, u'material_id': u'mp-29504', u'point_group': u'2/m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'ClF', u'poscar': u'Cl4 F4\n1.0\n3.739401 0.000000 0.000000\n0.000000 6.302818 -1.829808\n0.000000 0.000860 7.338659\nCl F\n4 4\ndirect\n0.489882 0.152913 0.290153 Cl\n0.989882 0.847087 0.209847 Cl\n0.510118 0.847087 0.709847 Cl\n0.010118 0.152913 0.790153 Cl\n0.219556 0.367614 0.346816 F\n0.719556 0.632386 0.153184 F\n0.780444 0.632386 0.653184 F\n0.280444 0.367614 0.846816 F\n', u'potcar': u'Cl,F', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_ClF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73940138\n_cell_length_b 6.56305622432\n_cell_length_c 7.33865863036\n_cell_angle_alpha 106.182137942\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ClF\n_chemical_formula_sum 'Cl4 F4'\n_cell_volume 172.969002295\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n F F1 1 0.219556 0.367614 0.346816 0 . 1\n F F2 1 0.719556 0.632386 0.153184 0 . 1\n F F3 1 0.780444 0.632386 0.653184 0 . 1\n F F4 1 0.280444 0.367614 0.846816 0 . 1\n Cl Cl5 1 0.489882 0.152913 0.290153 0 . 1\n Cl Cl6 1 0.989882 0.847087 0.209847 0 . 1\n Cl Cl7 1 0.510118 0.847087 0.709847 0 . 1\n Cl Cl8 1 0.010118 0.152913 0.790153 0 . 1\n \n"}
|
Cl4 F4
1.0
3.739401 0.000000 0.000000
0.000000 6.302818 -1.829808
0.000000 0.000860 7.338659
Cl F
4 4
direct
0.489882 0.152913 0.290153 Cl
0.989882 0.847087 0.209847 Cl
0.510118 0.847087 0.709847 Cl
0.010118 0.152913 0.790153 Cl
0.219556 0.367614 0.346816 F
0.719556 0.632386 0.153184 F
0.780444 0.632386 0.653184 F
0.280444 0.367614 0.846816 F
|
[[3.5786396099999997, 0.00021469, -0.00025269], [-0.00013263, 3.03683291, 0.0327579], [0.00053284, 0.03275823, 1.87870904]]
|
[[6.65217843, 0.0020192, -0.0013991000000000001], [0.0016718800000000002, 6.720020140000001, 0.10626991000000001], [-0.00061357, 0.10627024, 1.99696155]]
| 1.68
| 2.83
| 5.12
| 0.70927
| false
|
mp-505366
|
AuBr
| 8
| 138
| 255.07711
|
Full Formula (Au4 Br4)
Reduced Formula: AuBr
abc : 4.379780 4.379780 13.297405
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- ---- --------
0 Au 0 0 0
1 Au 0.5 0 0.5
2 Au 0 0.5 0.5
3 Au 0.5 0.5 0
4 Br 0.25 0.25 0.146803
5 Br 0.25 0.25 0.646803
6 Br 0.75 0.75 0.353197
7 Br 0.75 0.75 0.853197
| 1.69
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_AuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37978039
_cell_length_b 4.37978039
_cell_length_c 13.29740476
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural AuBr
_chemical_formula_sum 'Au4 Br4'
_cell_volume 255.07715119
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Au Au1 1 0.000000 0.000000 0.000000 0 . 1
Au Au2 1 0.500000 0.000000 0.500000 0 . 1
Au Au3 1 0.000000 0.500000 0.500000 0 . 1
Au Au4 1 0.500000 0.500000 0.000000 0 . 1
Br Br5 1 0.250000 0.250000 0.146803 0 . 1
Br Br6 1 0.250000 0.250000 0.646803 0 . 1
Br Br7 1 0.750000 0.750000 0.353197 0 . 1
Br Br8 1 0.750000 0.750000 0.853197 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 138, u'material_id': u'mp-505366', u'point_group': u'4/mmm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'AuBr', u'poscar': u'Au4 Br4\n1.0\n4.379780 0.000000 0.000000\n0.000000 4.379780 0.000000\n0.000000 0.000000 13.297405\nAu Br\n4 4\ndirect\n0.000000 0.000000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.000000 0.500000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n0.250000 0.250000 0.146803 Br\n0.250000 0.250000 0.646803 Br\n0.750000 0.750000 0.353197 Br\n0.750000 0.750000 0.853197 Br\n', u'potcar': u'Au,Br', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_AuBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37978039\n_cell_length_b 4.37978039\n_cell_length_c 13.29740476\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AuBr\n_chemical_formula_sum 'Au4 Br4'\n_cell_volume 255.07715119\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Au Au1 1 0.000000 0.000000 0.000000 0 . 1\n Au Au2 1 0.500000 0.000000 0.500000 0 . 1\n Au Au3 1 0.000000 0.500000 0.500000 0 . 1\n Au Au4 1 0.500000 0.500000 0.000000 0 . 1\n Br Br5 1 0.250000 0.250000 0.146803 0 . 1\n Br Br6 1 0.250000 0.250000 0.646803 0 . 1\n Br Br7 1 0.750000 0.750000 0.353197 0 . 1\n Br Br8 1 0.750000 0.750000 0.853197 0 . 1\n \n"}
|
Au4 Br4
1.0
4.379780 0.000000 0.000000
0.000000 4.379780 0.000000
0.000000 0.000000 13.297405
Au Br
4 4
direct
0.000000 0.000000 0.000000 Au
0.500000 0.000000 0.500000 Au
0.000000 0.500000 0.500000 Au
0.500000 0.500000 0.000000 Au
0.250000 0.250000 0.146803 Br
0.250000 0.250000 0.646803 Br
0.750000 0.750000 0.353197 Br
0.750000 0.750000 0.853197 Br
|
[[5.31012509, 1.2090000000000001e-05, -9.929e-05], [1.3620000000000002e-05, 5.31010983, -0.00010023000000000001], [-0.00010022, -0.00010176, 3.79887803]]
|
[[6.082420559999999, 0.00019192, 7.085999999999998e-05], [0.00019344999999900003, 6.08206402, 7.171000000000003e-05], [6.993e-05, 7.018000000000001e-05, 3.95754112]]
| 2.19
| 4.81
| 5.37
| 0.729974
| false
|
mp-27455
|
YCl3
| 8
| 12
| 282.011384
|
Full Formula (Y2 Cl6)
Reduced Formula: YCl3
abc : 7.066200 6.993019 6.993020
angles: 119.852767 99.765387 99.765386
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Y 0 0.166513 0.833488
1 Y 0 0.833488 0.166513
2 Cl 0.224115 0.949738 0.576527
3 Cl 0.775885 0.423473 0.050262
4 Cl 0.770897 0.801418 0.801418
5 Cl 0.229103 0.198582 0.198582
6 Cl 0.224115 0.576527 0.949738
7 Cl 0.775885 0.050262 0.423473
| 4.93
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_YCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06619994736
_cell_length_b 6.99301936009
_cell_length_c 6.9930193565
_cell_angle_alpha 119.852770519
_cell_angle_beta 99.7653870825
_cell_angle_gamma 99.7653871174
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCl3
_chemical_formula_sum 'Y2 Cl6'
_cell_volume 282.011366905
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Cl Cl1 1 0.224115 0.949738 0.576527 0 . 1
Cl Cl2 1 0.775885 0.423473 0.050262 0 . 1
Cl Cl3 1 0.770897 0.801418 0.801418 0 . 1
Cl Cl4 1 0.229103 0.198582 0.198582 0 . 1
Cl Cl5 1 0.224115 0.576527 0.949738 0 . 1
Cl Cl6 1 0.775885 0.050262 0.423473 0 . 1
Y Y7 1 0.000000 0.166513 0.833488 0 . 1
Y Y8 1 0.000000 0.833488 0.166513 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 12, u'material_id': u'mp-27455', u'point_group': u'2/m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'YCl3', u'poscar': u'Y2 Cl6\n1.0\n6.964543 0.161698 -1.183291\n-1.928007 5.751856 -3.478686\n-0.015121 -0.007816 6.992999\nY Cl\n2 6\ndirect\n0.000000 0.166513 0.833488 Y\n0.000000 0.833488 0.166513 Y\n0.224115 0.949738 0.576527 Cl\n0.775885 0.423473 0.050262 Cl\n0.770897 0.801418 0.801418 Cl\n0.229103 0.198582 0.198582 Cl\n0.224115 0.576527 0.949738 Cl\n0.775885 0.050262 0.423473 Cl\n', u'potcar': u'Y_sv,Cl', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_YCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.06619994736\n_cell_length_b 6.99301936009\n_cell_length_c 6.9930193565\n_cell_angle_alpha 119.852770519\n_cell_angle_beta 99.7653870825\n_cell_angle_gamma 99.7653871174\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCl3\n_chemical_formula_sum 'Y2 Cl6'\n_cell_volume 282.011366905\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Cl Cl1 1 0.224115 0.949738 0.576527 0 . 1\n Cl Cl2 1 0.775885 0.423473 0.050262 0 . 1\n Cl Cl3 1 0.770897 0.801418 0.801418 0 . 1\n Cl Cl4 1 0.229103 0.198582 0.198582 0 . 1\n Cl Cl5 1 0.224115 0.576527 0.949738 0 . 1\n Cl Cl6 1 0.775885 0.050262 0.423473 0 . 1\n Y Y7 1 0.000000 0.166513 0.833488 0 . 1\n Y Y8 1 0.000000 0.833488 0.166513 0 . 1\n \n"}
|
Y2 Cl6
1.0
6.964543 0.161698 -1.183291
-1.928007 5.751856 -3.478686
-0.015121 -0.007816 6.992999
Y Cl
2 6
direct
0.000000 0.166513 0.833488 Y
0.000000 0.833488 0.166513 Y
0.224115 0.949738 0.576527 Cl
0.775885 0.423473 0.050262 Cl
0.770897 0.801418 0.801418 Cl
0.229103 0.198582 0.198582 Cl
0.224115 0.576527 0.949738 Cl
0.775885 0.050262 0.423473 Cl
|
[[2.37745697, -0.130024, -0.00319974], [-0.13008912, 2.70105575, -0.00391283], [-0.00320504, -0.0039340700000000004, 2.74977968]]
|
[[3.281628769999999, -0.88997987, -0.009289770000000001], [-0.89004499, 5.578318400000001, -0.01844094], [-0.009295069999999002, -0.01846218, 5.90080886]]
| 1.62
| 2.61
| 4.92
| 0.691965
| false
|
mp-7446
|
Rb2S3
| 10
| 36
| 321.527893
|
Full Formula (Rb4 S6)
Reduced Formula: Rb2S3
abc : 6.544438 6.544438 7.959877
angles: 90.000000 90.000000 109.417447
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Rb 0.420072 0.579928 0.809071
1 Rb 0.579928 0.420072 0.309071
2 Rb 0.89385 0.10615 0.538074
3 Rb 0.10615 0.89385 0.038074
4 S 0.382059 0.066225 0.651709
5 S 0.617941 0.933775 0.151709
6 S 0.933775 0.617941 0.651709
7 S 0.066225 0.382059 0.151709
8 S 0.800354 0.199646 0.006837
9 S 0.199646 0.800354 0.506837
| 1.32
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Rb2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54443790484
_cell_length_b 6.54443790886
_cell_length_c 7.95987669
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 109.417443428
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2S3
_chemical_formula_sum 'Rb4 S6'
_cell_volume 321.52791441
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
S S1 1 0.382059 0.066225 0.651709 0 . 1
S S2 1 0.617941 0.933775 0.151709 0 . 1
S S3 1 0.933775 0.617941 0.651709 0 . 1
S S4 1 0.066225 0.382059 0.151709 0 . 1
S S5 1 0.800354 0.199646 0.006837 0 . 1
S S6 1 0.199646 0.800354 0.506837 0 . 1
Rb Rb7 1 0.420072 0.579928 0.809071 0 . 1
Rb Rb8 1 0.579928 0.420072 0.309071 0 . 1
Rb Rb9 1 0.893850 0.106150 0.538074 0 . 1
Rb Rb10 1 0.106150 0.893850 0.038074 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 10*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 10, u'space_group': 36, u'material_id': u'mp-7446', u'point_group': u'mm2', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'Rb2S3', u'poscar': u'Rb4 S6\n1.0\n6.544056 -0.070667 0.000000\n-2.108913 6.195333 0.000000\n0.000000 0.000000 7.959877\nRb S\n4 6\ndirect\n0.420072 0.579928 0.809071 Rb\n0.579928 0.420072 0.309071 Rb\n0.893850 0.106150 0.538074 Rb\n0.106150 0.893850 0.038074 Rb\n0.382059 0.066225 0.651709 S\n0.617941 0.933775 0.151709 S\n0.933775 0.617941 0.651709 S\n0.066225 0.382059 0.151709 S\n0.800354 0.199646 0.006837 S\n0.199646 0.800354 0.506837 S\n', u'potcar': u'Rb_sv,S', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_Rb2S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.54443790484\n_cell_length_b 6.54443790886\n_cell_length_c 7.95987669\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 109.417443428\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2S3\n_chemical_formula_sum 'Rb4 S6'\n_cell_volume 321.52791441\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n S S1 1 0.382059 0.066225 0.651709 0 . 1\n S S2 1 0.617941 0.933775 0.151709 0 . 1\n S S3 1 0.933775 0.617941 0.651709 0 . 1\n S S4 1 0.066225 0.382059 0.151709 0 . 1\n S S5 1 0.800354 0.199646 0.006837 0 . 1\n S S6 1 0.199646 0.800354 0.506837 0 . 1\n Rb Rb7 1 0.420072 0.579928 0.809071 0 . 1\n Rb Rb8 1 0.579928 0.420072 0.309071 0 . 1\n Rb Rb9 1 0.893850 0.106150 0.538074 0 . 1\n Rb Rb10 1 0.106150 0.893850 0.038074 0 . 1\n \n"}
|
Rb4 S6
1.0
6.544056 -0.070667 0.000000
-2.108913 6.195333 0.000000
0.000000 0.000000 7.959877
Rb S
4 6
direct
0.420072 0.579928 0.809071 Rb
0.579928 0.420072 0.309071 Rb
0.893850 0.106150 0.538074 Rb
0.106150 0.893850 0.038074 Rb
0.382059 0.066225 0.651709 S
0.617941 0.933775 0.151709 S
0.933775 0.617941 0.651709 S
0.066225 0.382059 0.151709 S
0.800354 0.199646 0.006837 S
0.199646 0.800354 0.506837 S
|
[[3.55826659, 0.5303882999999999, -0.00047766000000000003], [0.53015165, 3.90653817, -0.00051485], [0.00047537, 0.00051238, 3.41801102]]
|
[[7.2577862, 1.5119929600000002, -0.00045274000000000003], [1.51175631, 8.279340600000001, -0.0008284400000000001], [0.00050029, 0.00019879, 7.52160985]]
| 1.9
| 3.63
| 7.69
| 0.885926
| false
|
mp-7447
|
Rb2Se3
| 10
| 36
| 358.540836
|
Full Formula (Rb4 Se6)
Reduced Formula: Rb2Se3
abc : 6.865113 6.865114 8.091804
angles: 90.000000 90.000000 109.922988
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Rb 0.414211 0.585789 0.825439
1 Rb 0.585789 0.414211 0.325439
2 Rb 0.901457 0.098543 0.547475
3 Rb 0.098543 0.901457 0.047475
4 Se 0.403576 0.081707 0.673629
5 Se 0.596424 0.918293 0.173629
6 Se 0.918293 0.596424 0.673629
7 Se 0.081707 0.403576 0.173629
8 Se 0.793394 0.206606 0.002828
9 Se 0.206606 0.793394 0.502828
| 0.67
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Rb2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86511346116
_cell_length_b 6.86511346328
_cell_length_c 8.09180444
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 109.922991906
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Se3
_chemical_formula_sum 'Rb4 Se6'
_cell_volume 358.540849359
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Se Se1 1 0.403576 0.081707 0.673629 0 . 1
Se Se2 1 0.596424 0.918293 0.173629 0 . 1
Se Se3 1 0.918293 0.596424 0.673629 0 . 1
Se Se4 1 0.081707 0.403576 0.173629 0 . 1
Se Se5 1 0.793394 0.206606 0.002828 0 . 1
Se Se6 1 0.206606 0.793394 0.502828 0 . 1
Rb Rb7 1 0.414211 0.585789 0.825439 0 . 1
Rb Rb8 1 0.585789 0.414211 0.325439 0 . 1
Rb Rb9 1 0.901457 0.098543 0.547475 0 . 1
Rb Rb10 1 0.098543 0.901457 0.047475 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 10*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 10, u'space_group': 36, u'material_id': u'mp-7447', u'point_group': u'mm2', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'Rb2Se3', u'poscar': u'Rb4 Se6\n1.0\n6.864361 -0.101609 0.000000\n-2.243550 6.488164 0.000000\n0.000000 0.000000 8.091804\nRb Se\n4 6\ndirect\n0.414211 0.585789 0.825439 Rb\n0.585789 0.414211 0.325439 Rb\n0.901457 0.098543 0.547475 Rb\n0.098543 0.901457 0.047475 Rb\n0.403576 0.081707 0.673629 Se\n0.596424 0.918293 0.173629 Se\n0.918293 0.596424 0.673629 Se\n0.081707 0.403576 0.173629 Se\n0.793394 0.206606 0.002828 Se\n0.206606 0.793394 0.502828 Se\n', u'potcar': u'Rb_sv,Se', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_Rb2Se3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.86511346116\n_cell_length_b 6.86511346328\n_cell_length_c 8.09180444\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 109.922991906\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2Se3\n_chemical_formula_sum 'Rb4 Se6'\n_cell_volume 358.540849359\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Se Se1 1 0.403576 0.081707 0.673629 0 . 1\n Se Se2 1 0.596424 0.918293 0.173629 0 . 1\n Se Se3 1 0.918293 0.596424 0.673629 0 . 1\n Se Se4 1 0.081707 0.403576 0.173629 0 . 1\n Se Se5 1 0.793394 0.206606 0.002828 0 . 1\n Se Se6 1 0.206606 0.793394 0.502828 0 . 1\n Rb Rb7 1 0.414211 0.585789 0.825439 0 . 1\n Rb Rb8 1 0.585789 0.414211 0.325439 0 . 1\n Rb Rb9 1 0.901457 0.098543 0.547475 0 . 1\n Rb Rb10 1 0.098543 0.901457 0.047475 0 . 1\n \n"}
|
Rb4 Se6
1.0
6.864361 -0.101609 0.000000
-2.243550 6.488164 0.000000
0.000000 0.000000 8.091804
Rb Se
4 6
direct
0.414211 0.585789 0.825439 Rb
0.585789 0.414211 0.325439 Rb
0.901457 0.098543 0.547475 Rb
0.098543 0.901457 0.047475 Rb
0.403576 0.081707 0.673629 Se
0.596424 0.918293 0.173629 Se
0.918293 0.596424 0.673629 Se
0.081707 0.403576 0.173629 Se
0.793394 0.206606 0.002828 Se
0.206606 0.793394 0.502828 Se
|
[[4.9097694, 1.8024888, 3.817e-05], [1.80251306, 6.09686709, 0.00021649999999999998], [-6.980000000000002e-05, -0.00023481, 5.4691287]]
|
[[8.44416528, 2.774984759999999, 0.0010446899999990002], [2.775009019999999, 10.27625261, 0.00092383], [0.0009367199999990001, 0.00047252000000000004, 8.96399225]]
| 2.34
| 5.49
| 9.23
| 0.965202
| false
|
mp-7449
|
Cs2Se3
| 10
| 36
| 407.937132
|
Full Formula (Cs4 Se6)
Reduced Formula: Cs2Se3
abc : 7.146928 7.146928 8.537902
angles: 90.000000 90.000000 110.705079
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Cs 0.417469 0.582531 0.821304
1 Cs 0.582531 0.417469 0.321304
2 Cs 0.90225 0.09775 0.540213
3 Cs 0.09775 0.90225 0.040213
4 Se 0.399251 0.073473 0.665848
5 Se 0.600749 0.926527 0.165848
6 Se 0.926527 0.600749 0.665848
7 Se 0.073473 0.399251 0.165848
8 Se 0.792474 0.207526 0.007787
9 Se 0.207526 0.792474 0.507787
| 0.74
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Cs2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14692778108
_cell_length_b 7.14692778292
_cell_length_c 8.53790234
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 110.705077077
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Se3
_chemical_formula_sum 'Cs4 Se6'
_cell_volume 407.937128555
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Se Se1 1 0.399251 0.073473 0.665848 0 . 1
Se Se2 1 0.600749 0.926527 0.165848 0 . 1
Se Se3 1 0.926527 0.600749 0.665848 0 . 1
Se Se4 1 0.073473 0.399251 0.165848 0 . 1
Se Se5 1 0.792474 0.207526 0.007787 0 . 1
Se Se6 1 0.207526 0.792474 0.507787 0 . 1
Cs Cs7 1 0.417469 0.582531 0.821304 0 . 1
Cs Cs8 1 0.582531 0.417469 0.321304 0 . 1
Cs Cs9 1 0.902250 0.097750 0.540213 0 . 1
Cs Cs10 1 0.097750 0.902250 0.040213 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 10*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 10, u'space_group': 36, u'material_id': u'mp-7449', u'point_group': u'mm2', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'Cs2Se3', u'poscar': u'Cs4 Se6\n1.0\n7.146709 -0.055915 0.000000\n-2.474471 6.704892 0.000000\n0.000000 0.000000 8.537902\nCs Se\n4 6\ndirect\n0.417469 0.582531 0.821304 Cs\n0.582531 0.417469 0.321304 Cs\n0.902250 0.097750 0.540213 Cs\n0.097750 0.902250 0.040213 Cs\n0.399251 0.073473 0.665848 Se\n0.600749 0.926527 0.165848 Se\n0.926527 0.600749 0.665848 Se\n0.073473 0.399251 0.165848 Se\n0.792474 0.207526 0.007787 Se\n0.207526 0.792474 0.507787 Se\n', u'potcar': u'Cs_sv,Se', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_Cs2Se3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.14692778108\n_cell_length_b 7.14692778292\n_cell_length_c 8.53790234\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 110.705077077\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2Se3\n_chemical_formula_sum 'Cs4 Se6'\n_cell_volume 407.937128555\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Se Se1 1 0.399251 0.073473 0.665848 0 . 1\n Se Se2 1 0.600749 0.926527 0.165848 0 . 1\n Se Se3 1 0.926527 0.600749 0.665848 0 . 1\n Se Se4 1 0.073473 0.399251 0.165848 0 . 1\n Se Se5 1 0.792474 0.207526 0.007787 0 . 1\n Se Se6 1 0.207526 0.792474 0.507787 0 . 1\n Cs Cs7 1 0.417469 0.582531 0.821304 0 . 1\n Cs Cs8 1 0.582531 0.417469 0.321304 0 . 1\n Cs Cs9 1 0.902250 0.097750 0.540213 0 . 1\n Cs Cs10 1 0.097750 0.902250 0.040213 0 . 1\n \n"}
|
Cs4 Se6
1.0
7.146709 -0.055915 0.000000
-2.474471 6.704892 0.000000
0.000000 0.000000 8.537902
Cs Se
4 6
direct
0.417469 0.582531 0.821304 Cs
0.582531 0.417469 0.321304 Cs
0.902250 0.097750 0.540213 Cs
0.097750 0.902250 0.040213 Cs
0.399251 0.073473 0.665848 Se
0.600749 0.926527 0.165848 Se
0.926527 0.600749 0.665848 Se
0.073473 0.399251 0.165848 Se
0.792474 0.207526 0.007787 Se
0.207526 0.792474 0.507787 Se
|
[[4.47516028, 1.06741471, 0.00039848], [1.06748785, 5.24414756, -7.481000000000001e-05], [-0.00039779999999999997, 7.37e-05, 4.6537070400000005]]
|
[[8.05847511, 1.8919801, 0.00065352], [1.89205324, 9.411951819999999, 0.0004962], [-0.00014276000000000002, 0.00064471, 8.13607038]]
| 2.19
| 4.79
| 8.54
| 0.931458
| false
|
mp-7048
|
Al2O3
| 10
| 12
| 96.474836
|
Full Formula (Al4 O6)
Reduced Formula: Al2O3
abc : 2.940950 5.670515 6.141511
angles: 103.613438 103.853028 90.000001
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Al 0.909879 0.204389 0.819757
1 Al 0.090121 0.795611 0.180243
2 Al 0.65785 0.316777 0.315699
3 Al 0.34215 0.683223 0.684301
4 O 0.839794 0.891047 0.679589
5 O 0.160206 0.108953 0.320411
6 O 0.504979 0.742558 0.009959
7 O 0.495021 0.257442 0.990041
8 O 0.173605 0.567412 0.34721
9 O 0.826395 0.432588 0.65279
| 4.46
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Al2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94094966419
_cell_length_b 5.67051512852
_cell_length_c 6.14151149875
_cell_angle_alpha 103.61344192
_cell_angle_beta 103.853023304
_cell_angle_gamma 89.99999996
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2O3
_chemical_formula_sum 'Al4 O6'
_cell_volume 96.4748366199
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
O O1 1 0.839794 0.891047 0.679589 0 . 1
O O2 1 0.160206 0.108953 0.320411 0 . 1
O O3 1 0.504979 0.742558 0.009959 0 . 1
O O4 1 0.495021 0.257442 0.990041 0 . 1
O O5 1 0.173605 0.567412 0.347210 0 . 1
O O6 1 0.826395 0.432588 0.652790 0 . 1
Al Al7 1 0.909879 0.204389 0.819757 0 . 1
Al Al8 1 0.090121 0.795611 0.180243 0 . 1
Al Al9 1 0.657850 0.316777 0.315699 0 . 1
Al Al10 1 0.342150 0.683223 0.684301 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 10*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 10, u'space_group': 12, u'material_id': u'mp-7048', u'point_group': u'2/m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'Al2O3', u'poscar': u'Al4 O6\n1.0\n2.855334 0.000000 -0.704453\n-0.326779 5.503962 -1.324521\n0.000632 -0.011289 6.141501\nAl O\n4 6\ndirect\n0.909879 0.204389 0.819757 Al\n0.090121 0.795611 0.180243 Al\n0.657850 0.316777 0.315699 Al\n0.342150 0.683223 0.684301 Al\n0.839794 0.891047 0.679589 O\n0.160206 0.108953 0.320411 O\n0.504979 0.742558 0.009959 O\n0.495021 0.257442 0.990041 O\n0.173605 0.567412 0.347210 O\n0.826395 0.432588 0.652790 O\n', u'potcar': u'Al,O', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_Al2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.94094966419\n_cell_length_b 5.67051512852\n_cell_length_c 6.14151149875\n_cell_angle_alpha 103.61344192\n_cell_angle_beta 103.853023304\n_cell_angle_gamma 89.99999996\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2O3\n_chemical_formula_sum 'Al4 O6'\n_cell_volume 96.4748366199\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n O O1 1 0.839794 0.891047 0.679589 0 . 1\n O O2 1 0.160206 0.108953 0.320411 0 . 1\n O O3 1 0.504979 0.742558 0.009959 0 . 1\n O O4 1 0.495021 0.257442 0.990041 0 . 1\n O O5 1 0.173605 0.567412 0.347210 0 . 1\n O O6 1 0.826395 0.432588 0.652790 0 . 1\n Al Al7 1 0.909879 0.204389 0.819757 0 . 1\n Al Al8 1 0.090121 0.795611 0.180243 0 . 1\n Al Al9 1 0.657850 0.316777 0.315699 0 . 1\n Al Al10 1 0.342150 0.683223 0.684301 0 . 1\n \n"}
|
Al4 O6
1.0
2.855334 0.000000 -0.704453
-0.326779 5.503962 -1.324521
0.000632 -0.011289 6.141501
Al O
4 6
direct
0.909879 0.204389 0.819757 Al
0.090121 0.795611 0.180243 Al
0.657850 0.316777 0.315699 Al
0.342150 0.683223 0.684301 Al
0.839794 0.891047 0.679589 O
0.160206 0.108953 0.320411 O
0.504979 0.742558 0.009959 O
0.495021 0.257442 0.990041 O
0.173605 0.567412 0.347210 O
0.826395 0.432588 0.652790 O
|
[[3.17997228, 0.00153745, -0.00625037], [0.001537, 3.15459394, 0.0062336], [-0.00625028, 0.00623554, 3.15617575]]
|
[[9.1764385, -0.036095619999999, -0.12011493000000001], [-0.03609607, 9.040816119999999, -0.14578353], [-0.12011484, -0.14578159000000002, 8.72040089]]
| 1.78
| 3.16
| 8.98
| 0.953276
| false
|
mp-7029
|
SiO2
| 12
| 96
| 183.244567
|
Full Formula (Si4 O8)
Reduced Formula: SiO2
abc : 5.082234 5.082234 7.094500
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.205487 0.205487 0
1 Si 0.294513 0.705487 0.75
2 Si 0.705487 0.294513 0.25
3 Si 0.794513 0.794513 0.5
4 O 0.594235 0.741001 0.674421
5 O 0.405765 0.258999 0.174421
6 O 0.741001 0.594235 0.325579
7 O 0.241001 0.905765 0.924421
8 O 0.258999 0.405765 0.825579
9 O 0.094235 0.758999 0.575579
10 O 0.905765 0.241001 0.075579
11 O 0.758999 0.094235 0.424421
| 5.51
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08223447
_cell_length_b 5.08223447
_cell_length_c 7.09450004
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si4 O8'
_cell_volume 183.244602121
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
O O1 1 0.594235 0.741001 0.674421 0 . 1
O O2 1 0.405765 0.258999 0.174421 0 . 1
O O3 1 0.741001 0.594235 0.325579 0 . 1
O O4 1 0.241001 0.905765 0.924421 0 . 1
O O5 1 0.258999 0.405765 0.825579 0 . 1
O O6 1 0.094235 0.758999 0.575579 0 . 1
O O7 1 0.905765 0.241001 0.075579 0 . 1
O O8 1 0.758999 0.094235 0.424421 0 . 1
Si Si9 1 0.205487 0.205487 0.000000 0 . 1
Si Si10 1 0.294513 0.705487 0.750000 0 . 1
Si Si11 1 0.705487 0.294513 0.250000 0 . 1
Si Si12 1 0.794513 0.794513 0.500000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 96, u'material_id': u'mp-7029', u'point_group': u'422', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'SiO2', u'poscar': u'Si4 O8\n1.0\n5.082234 0.000000 0.000000\n0.000000 5.082234 0.000000\n0.000000 0.000000 7.094500\nSi O\n4 8\ndirect\n0.205487 0.205487 0.000000 Si\n0.294513 0.705487 0.750000 Si\n0.705487 0.294513 0.250000 Si\n0.794513 0.794513 0.500000 Si\n0.594235 0.741001 0.674421 O\n0.405765 0.258999 0.174421 O\n0.741001 0.594235 0.325579 O\n0.241001 0.905765 0.924421 O\n0.258999 0.405765 0.825579 O\n0.094235 0.758999 0.575579 O\n0.905765 0.241001 0.075579 O\n0.758999 0.094235 0.424421 O\n', u'potcar': u'Si,O', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08223447\n_cell_length_b 5.08223447\n_cell_length_c 7.09450004\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si4 O8'\n_cell_volume 183.244602121\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n O O1 1 0.594235 0.741001 0.674421 0 . 1\n O O2 1 0.405765 0.258999 0.174421 0 . 1\n O O3 1 0.741001 0.594235 0.325579 0 . 1\n O O4 1 0.241001 0.905765 0.924421 0 . 1\n O O5 1 0.258999 0.405765 0.825579 0 . 1\n O O6 1 0.094235 0.758999 0.575579 0 . 1\n O O7 1 0.905765 0.241001 0.075579 0 . 1\n O O8 1 0.758999 0.094235 0.424421 0 . 1\n Si Si9 1 0.205487 0.205487 0.000000 0 . 1\n Si Si10 1 0.294513 0.705487 0.750000 0 . 1\n Si Si11 1 0.705487 0.294513 0.250000 0 . 1\n Si Si12 1 0.794513 0.794513 0.500000 0 . 1\n \n"}
|
Si4 O8
1.0
5.082234 0.000000 0.000000
0.000000 5.082234 0.000000
0.000000 0.000000 7.094500
Si O
4 8
direct
0.205487 0.205487 0.000000 Si
0.294513 0.705487 0.750000 Si
0.705487 0.294513 0.250000 Si
0.794513 0.794513 0.500000 Si
0.594235 0.741001 0.674421 O
0.405765 0.258999 0.174421 O
0.741001 0.594235 0.325579 O
0.241001 0.905765 0.924421 O
0.258999 0.405765 0.825579 O
0.094235 0.758999 0.575579 O
0.905765 0.241001 0.075579 O
0.758999 0.094235 0.424421 O
|
[[2.24225529, 0.00726098, -0.0019668900000000002], [-0.00697749, 2.2424473, 0.00419896], [0.00236082, 0.010409680000000001, 2.22596257]]
|
[[4.10941679, 0.00691984, 0.020543870000000002], [-0.0073186300000000004, 4.10973911, 0.01717869], [0.02487158, 0.02338941, 3.89711055]]
| 1.5
| 2.24
| 4.04
| 0.606381
| true
|
mp-554151
|
SiO2
| 12
| 82
| 193.642012
|
Full Formula (Si4 O8)
Reduced Formula: SiO2
abc : 5.014692 6.700785 6.701009
angles: 81.950538 68.023758 68.027788
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.803947 0.352064 0.002122
1 Si 0.193929 0.002097 0.647967
2 Si 0.843974 0.997892 0.352027
3 Si 0.158109 0.647935 0.997872
4 O 0.914844 0.52294 0.069815
5 O 0.562225 0.930185 0.522929
6 O 0.015354 0.069806 0.477072
7 O 0.093011 0.792487 0.198789
8 O 0.084212 0.207528 0.801213
9 O 0.708183 0.198825 0.207562
10 O 0.507594 0.477039 0.930204
11 O 0.114618 0.801203 0.79243
| 5.73
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01469136918
_cell_length_b 6.70078564095
_cell_length_c 6.70100922469
_cell_angle_alpha 81.9505411259
_cell_angle_beta 68.0237624688
_cell_angle_gamma 68.0277841663
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si4 O8'
_cell_volume 193.642030564
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Si Si1 1 0.803947 0.352064 0.002122 0 . 1
Si Si2 1 0.193929 0.002097 0.647967 0 . 1
Si Si3 1 0.843974 0.997892 0.352027 0 . 1
Si Si4 1 0.158109 0.647935 0.997872 0 . 1
O O5 1 0.914844 0.522940 0.069815 0 . 1
O O6 1 0.562225 0.930185 0.522929 0 . 1
O O7 1 0.015354 0.069806 0.477072 0 . 1
O O8 1 0.093011 0.792487 0.198789 0 . 1
O O9 1 0.084212 0.207528 0.801213 0 . 1
O O10 1 0.708183 0.198825 0.207562 0 . 1
O O11 1 0.507594 0.477039 0.930204 0 . 1
O O12 1 0.114618 0.801203 0.792430 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 82, u'material_id': u'mp-554151', u'point_group': u'-4', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'SiO2', u'poscar': u'Si4 O8\n1.0\n4.673113 -0.000079 1.819106\n2.336447 6.214037 0.909550\n0.082654 -0.000003 6.700499\nSi O\n4 8\ndirect\n0.803947 0.352064 0.002122 Si\n0.193929 0.002097 0.647967 Si\n0.843974 0.997892 0.352027 Si\n0.158109 0.647935 0.997872 Si\n0.914844 0.522940 0.069815 O\n0.562225 0.930185 0.522929 O\n0.015354 0.069806 0.477072 O\n0.093011 0.792487 0.198789 O\n0.084212 0.207528 0.801213 O\n0.708183 0.198825 0.207562 O\n0.507594 0.477039 0.930204 O\n0.114618 0.801203 0.792430 O\n', u'potcar': u'Si,O', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.01469136918\n_cell_length_b 6.70078564095\n_cell_length_c 6.70100922469\n_cell_angle_alpha 81.9505411259\n_cell_angle_beta 68.0237624688\n_cell_angle_gamma 68.0277841663\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si4 O8'\n_cell_volume 193.642030564\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Si Si1 1 0.803947 0.352064 0.002122 0 . 1\n Si Si2 1 0.193929 0.002097 0.647967 0 . 1\n Si Si3 1 0.843974 0.997892 0.352027 0 . 1\n Si Si4 1 0.158109 0.647935 0.997872 0 . 1\n O O5 1 0.914844 0.522940 0.069815 0 . 1\n O O6 1 0.562225 0.930185 0.522929 0 . 1\n O O7 1 0.015354 0.069806 0.477072 0 . 1\n O O8 1 0.093011 0.792487 0.198789 0 . 1\n O O9 1 0.084212 0.207528 0.801213 0 . 1\n O O10 1 0.708183 0.198825 0.207562 0 . 1\n O O11 1 0.507594 0.477039 0.930204 0 . 1\n O O12 1 0.114618 0.801203 0.792430 0 . 1\n \n"}
|
Si4 O8
1.0
4.673113 -0.000079 1.819106
2.336447 6.214037 0.909550
0.082654 -0.000003 6.700499
Si O
4 8
direct
0.803947 0.352064 0.002122 Si
0.193929 0.002097 0.647967 Si
0.843974 0.997892 0.352027 Si
0.158109 0.647935 0.997872 Si
0.914844 0.522940 0.069815 O
0.562225 0.930185 0.522929 O
0.015354 0.069806 0.477072 O
0.093011 0.792487 0.198789 O
0.084212 0.207528 0.801213 O
0.708183 0.198825 0.207562 O
0.507594 0.477039 0.930204 O
0.114618 0.801203 0.792430 O
|
[[2.15174704, -6.212000000000001e-05, 0.0017713], [-0.00012132, 2.14682527, 0.00022607], [0.00177797, 0.00011384000000000001, 2.14801274]]
|
[[3.68954993, -0.00021291000000000002, -0.02862567], [-0.00027211, 3.764552809999999, 0.00081047], [-0.028619, 0.00069824, 3.75325285]]
| 1.47
| 2.15
| 3.74
| 0.572872
| false
|
mp-27397
|
IrBr3
| 8
| 12
| 241.955317
|
Full Formula (Ir2 Br6)
Reduced Formula: IrBr3
abc : 6.481849 6.476855 6.974082
angles: 81.416258 72.645702 59.974486
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Ir 0.833284 0.333432 0
1 Ir 0.166716 0.666568 0
2 Br 0.567129 0.354283 0.791067
3 Br 0.078588 0.354283 0.208933
4 Br 0.787062 0 0.20901
5 Br 0.212938 0 0.79099
6 Br 0.921412 0.645718 0.791067
7 Br 0.432871 0.645718 0.208933
| 1.56
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_IrBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48184894432
_cell_length_b 6.47685424153
_cell_length_c 6.97408188363
_cell_angle_alpha 81.4162575147
_cell_angle_beta 72.6457023627
_cell_angle_gamma 59.9744868594
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural IrBr3
_chemical_formula_sum 'Ir2 Br6'
_cell_volume 241.955317042
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Br Br1 1 0.567129 0.354283 0.791067 0 . 1
Br Br2 1 0.078588 0.354283 0.208933 0 . 1
Br Br3 1 0.787062 0.000000 0.209010 0 . 1
Br Br4 1 0.212938 0.000000 0.790990 0 . 1
Br Br5 1 0.921412 0.645718 0.791067 0 . 1
Br Br6 1 0.432871 0.645718 0.208933 0 . 1
Ir Ir7 1 0.833284 0.333432 0.000000 0 . 1
Ir Ir8 1 0.166716 0.666568 0.000000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 12, u'material_id': u'mp-27397', u'point_group': u'2/m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'IrBr3', u'poscar': u'Ir2 Br6\n1.0\n6.140679 0.000000 2.075192\n3.070340 5.607678 1.037596\n-0.160409 0.000000 6.972237\nIr Br\n2 6\ndirect\n0.833284 0.333432 0.000000 Ir\n0.166716 0.666568 0.000000 Ir\n0.567129 0.354283 0.791067 Br\n0.078588 0.354283 0.208933 Br\n0.787062 0.000000 0.209010 Br\n0.212938 0.000000 0.790990 Br\n0.921412 0.645718 0.791067 Br\n0.432871 0.645718 0.208933 Br\n', u'potcar': u'Ir,Br', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_IrBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.48184894432\n_cell_length_b 6.47685424153\n_cell_length_c 6.97408188363\n_cell_angle_alpha 81.4162575147\n_cell_angle_beta 72.6457023627\n_cell_angle_gamma 59.9744868594\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrBr3\n_chemical_formula_sum 'Ir2 Br6'\n_cell_volume 241.955317042\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Br Br1 1 0.567129 0.354283 0.791067 0 . 1\n Br Br2 1 0.078588 0.354283 0.208933 0 . 1\n Br Br3 1 0.787062 0.000000 0.209010 0 . 1\n Br Br4 1 0.212938 0.000000 0.790990 0 . 1\n Br Br5 1 0.921412 0.645718 0.791067 0 . 1\n Br Br6 1 0.432871 0.645718 0.208933 0 . 1\n Ir Ir7 1 0.833284 0.333432 0.000000 0 . 1\n Ir Ir8 1 0.166716 0.666568 0.000000 0 . 1\n \n"}
|
Ir2 Br6
1.0
6.140679 0.000000 2.075192
3.070340 5.607678 1.037596
-0.160409 0.000000 6.972237
Ir Br
2 6
direct
0.833284 0.333432 0.000000 Ir
0.166716 0.666568 0.000000 Ir
0.567129 0.354283 0.791067 Br
0.078588 0.354283 0.208933 Br
0.787062 0.000000 0.209010 Br
0.212938 0.000000 0.790990 Br
0.921412 0.645718 0.791067 Br
0.432871 0.645718 0.208933 Br
|
[[5.7753436, -0.00017753000000000002, 0.8481217600000001], [-0.00013902, 6.05934842, -0.00024359999999999999], [0.84812376, -0.00025074, 3.63773714]]
|
[[6.20288791, -0.00021723, 0.9458173299999991], [-0.00017872, 6.50182301, -0.00028332], [0.9458193300000001, -0.00029046, 3.79903113]]
| 2.27
| 5.16
| 5.5
| 0.740363
| false
|
mp-239
|
BaS3
| 8
| 113
| 206.510217
|
Full Formula (Ba2 S6)
Reduced Formula: BaS3
abc : 4.234239 6.983660 6.983660
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Ba 0 0.5 0.5
1 Ba 0 0 0
2 S 0.474238 0.821567 0.321567
3 S 0.525762 0.321567 0.178433
4 S 0.210461 0 0.5
5 S 0.789539 0.5 0
6 S 0.474238 0.178433 0.678433
7 S 0.525762 0.678433 0.821567
| 1.37
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_BaS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23423884
_cell_length_b 6.98366013
_cell_length_c 6.98366013
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaS3
_chemical_formula_sum 'Ba2 S6'
_cell_volume 206.510216894
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
S S1 1 0.474238 0.821567 0.321567 0 . 1
S S2 1 0.525762 0.321567 0.178433 0 . 1
S S3 1 0.210461 0.000000 0.500000 0 . 1
S S4 1 0.789539 0.500000 0.000000 0 . 1
S S5 1 0.474238 0.178433 0.678433 0 . 1
S S6 1 0.525762 0.678433 0.821567 0 . 1
Ba Ba7 1 0.000000 0.500000 0.500000 0 . 1
Ba Ba8 1 0.000000 0.000000 0.000000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 113, u'material_id': u'mp-239', u'point_group': u'-42m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'BaS3', u'poscar': u'Ba2 S6\n1.0\n4.234239 0.000000 0.000000\n0.000000 6.983660 0.000000\n0.000000 0.000000 6.983660\nBa S\n2 6\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.474238 0.821567 0.321567 S\n0.525762 0.321567 0.178433 S\n0.210461 0.000000 0.500000 S\n0.789539 0.500000 0.000000 S\n0.474238 0.178433 0.678433 S\n0.525762 0.678433 0.821567 S\n', u'potcar': u'Ba_sv,S', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_BaS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23423884\n_cell_length_b 6.98366013\n_cell_length_c 6.98366013\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaS3\n_chemical_formula_sum 'Ba2 S6'\n_cell_volume 206.510216894\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n S S1 1 0.474238 0.821567 0.321567 0 . 1\n S S2 1 0.525762 0.321567 0.178433 0 . 1\n S S3 1 0.210461 0.000000 0.500000 0 . 1\n S S4 1 0.789539 0.500000 0.000000 0 . 1\n S S5 1 0.474238 0.178433 0.678433 0 . 1\n S S6 1 0.525762 0.678433 0.821567 0 . 1\n Ba Ba7 1 0.000000 0.500000 0.500000 0 . 1\n Ba Ba8 1 0.000000 0.000000 0.000000 0 . 1\n \n"}
|
Ba2 S6
1.0
4.234239 0.000000 0.000000
0.000000 6.983660 0.000000
0.000000 0.000000 6.983660
Ba S
2 6
direct
0.000000 0.500000 0.500000 Ba
0.000000 0.000000 0.000000 Ba
0.474238 0.821567 0.321567 S
0.525762 0.321567 0.178433 S
0.210461 0.000000 0.500000 S
0.789539 0.500000 0.000000 S
0.474238 0.178433 0.678433 S
0.525762 0.678433 0.821567 S
|
[[5.3741311, -0.00353029, -0.00081657], [0.00353003, 6.22403358, 0.00067229], [0.00082463, -0.00067368, 6.22399485]]
|
[[12.13433166, -0.00245393, -0.0054526900000000005], [0.00460639, 14.31029595, 0.0046555], [-0.0038114900000000003, 0.00330953, 14.310039210000001]]
| 2.44
| 5.94
| 13.58
| 1.1329
| false
|
mp-8943
|
PtF4
| 10
| 43
| 137.236191
|
Full Formula (Pt2 F8)
Reduced Formula: PtF4
abc : 5.604242 5.604242 5.690485
angles: 106.279433 106.279428 115.513771
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Pt 0.753309 0.253309 0.5
1 Pt 0.003309 0.003309 1
2 F 0.991497 0.763463 0.182123
3 F 0.58134 0.809374 0.817877
4 F 0.033596 0.305649 0.317392
5 F 0.988257 0.716204 0.682608
6 F 0.055649 0.283596 0.817392
7 F 0.466204 0.238257 0.182608
8 F 0.559374 0.83134 0.317877
9 F 0.513463 0.241497 0.682123
| 1.38
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_PtF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.604241673
_cell_length_b 5.60424167273
_cell_length_c 5.69048487817
_cell_angle_alpha 106.279427315
_cell_angle_beta 106.279427417
_cell_angle_gamma 115.513780364
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural PtF4
_chemical_formula_sum 'Pt2 F8'
_cell_volume 137.236175305
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
F F1 1 0.991497 0.763463 0.182123 0 . 1
F F2 1 0.581340 0.809374 0.817877 0 . 1
F F3 1 0.033596 0.305649 0.317392 0 . 1
F F4 1 0.988257 0.716204 0.682608 0 . 1
F F5 1 0.055649 0.283596 0.817392 0 . 1
F F6 1 0.466204 0.238257 0.182608 0 . 1
F F7 1 0.559374 0.831340 0.317877 0 . 1
F F8 1 0.513463 0.241497 0.682123 0 . 1
Pt Pt9 1 0.753309 0.253309 0.500000 0 . 1
Pt Pt10 1 0.003309 0.003309 1.000000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 10*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 10, u'space_group': 43, u'material_id': u'mp-8943', u'point_group': u'mm2', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'PtF4', u'poscar': u'Pt2 F8\n1.0\n5.391049 0.055924 -1.530029\n-2.990137 4.486159 -1.530029\n-0.042610 -0.080611 5.689754\nPt F\n2 8\ndirect\n0.753309 0.253309 0.500000 Pt\n0.003309 0.003309 1.000000 Pt\n0.991497 0.763463 0.182123 F\n0.581340 0.809374 0.817877 F\n0.033596 0.305649 0.317392 F\n0.988257 0.716204 0.682608 F\n0.055649 0.283596 0.817392 F\n0.466204 0.238257 0.182608 F\n0.559374 0.831340 0.317877 F\n0.513463 0.241497 0.682123 F\n', u'potcar': u'Pt,F', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_PtF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.604241673\n_cell_length_b 5.60424167273\n_cell_length_c 5.69048487817\n_cell_angle_alpha 106.279427315\n_cell_angle_beta 106.279427417\n_cell_angle_gamma 115.513780364\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtF4\n_chemical_formula_sum 'Pt2 F8'\n_cell_volume 137.236175305\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n F F1 1 0.991497 0.763463 0.182123 0 . 1\n F F2 1 0.581340 0.809374 0.817877 0 . 1\n F F3 1 0.033596 0.305649 0.317392 0 . 1\n F F4 1 0.988257 0.716204 0.682608 0 . 1\n F F5 1 0.055649 0.283596 0.817392 0 . 1\n F F6 1 0.466204 0.238257 0.182608 0 . 1\n F F7 1 0.559374 0.831340 0.317877 0 . 1\n F F8 1 0.513463 0.241497 0.682123 0 . 1\n Pt Pt9 1 0.753309 0.253309 0.500000 0 . 1\n Pt Pt10 1 0.003309 0.003309 1.000000 0 . 1\n \n"}
|
Pt2 F8
1.0
5.391049 0.055924 -1.530029
-2.990137 4.486159 -1.530029
-0.042610 -0.080611 5.689754
Pt F
2 8
direct
0.753309 0.253309 0.500000 Pt
0.003309 0.003309 1.000000 Pt
0.991497 0.763463 0.182123 F
0.581340 0.809374 0.817877 F
0.033596 0.305649 0.317392 F
0.988257 0.716204 0.682608 F
0.055649 0.283596 0.817392 F
0.466204 0.238257 0.182608 F
0.559374 0.831340 0.317877 F
0.513463 0.241497 0.682123 F
|
[[4.80795256, -0.53010788, 0.37390744000000004], [-0.53299646, 4.08347935, 0.70599751], [0.37318017000000003, 0.70727269, 4.66839459]]
|
[[5.5643885000000015, -0.64786941, 0.46604685999999906], [-0.65075799, 4.67794252, 0.879811979999999], [0.46531959, 0.8810871600000001, 5.4164122]]
| 2.13
| 4.52
| 5.22
| 0.717671
| false
|
mp-2604
|
MgTe2
| 12
| 205
| 359.25818
|
Full Formula (Mg4 Te8)
Reduced Formula: MgTe2
abc : 7.108897 7.108897 7.108897
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Mg 0 0 0
1 Mg 0.5 0 0.5
2 Mg 0.5 0.5 0
3 Mg 0 0.5 0.5
4 Te 0.386685 0.386685 0.386685
5 Te 0.113315 0.613315 0.886685
6 Te 0.886685 0.113315 0.613315
7 Te 0.613315 0.886685 0.113315
8 Te 0.613315 0.613315 0.613315
9 Te 0.886685 0.386685 0.113315
10 Te 0.113315 0.886685 0.386685
11 Te 0.386685 0.113315 0.886685
| 1.12
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_MgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10889746
_cell_length_b 7.10889746
_cell_length_c 7.10889746
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTe2
_chemical_formula_sum 'Mg4 Te8'
_cell_volume 359.25824979
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Mg Mg1 1 0.000000 0.000000 0.000000 0 . 1
Mg Mg2 1 0.500000 0.000000 0.500000 0 . 1
Mg Mg3 1 0.500000 0.500000 0.000000 0 . 1
Mg Mg4 1 0.000000 0.500000 0.500000 0 . 1
Te Te5 1 0.386685 0.386685 0.386685 0 . 1
Te Te6 1 0.113315 0.613315 0.886685 0 . 1
Te Te7 1 0.886685 0.113315 0.613315 0 . 1
Te Te8 1 0.613315 0.886685 0.113315 0 . 1
Te Te9 1 0.613315 0.613315 0.613315 0 . 1
Te Te10 1 0.886685 0.386685 0.113315 0 . 1
Te Te11 1 0.113315 0.886685 0.386685 0 . 1
Te Te12 1 0.386685 0.113315 0.886685 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 205, u'material_id': u'mp-2604', u'point_group': u'm-3', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'MgTe2', u'poscar': u'Mg4 Te8\n1.0\n7.108897 0.000000 0.000000\n0.000000 7.108897 0.000000\n0.000000 0.000000 7.108897\nMg Te\n4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.386685 0.386685 0.386685 Te\n0.113315 0.613315 0.886685 Te\n0.886685 0.113315 0.613315 Te\n0.613315 0.886685 0.113315 Te\n0.613315 0.613315 0.613315 Te\n0.886685 0.386685 0.113315 Te\n0.113315 0.886685 0.386685 Te\n0.386685 0.113315 0.886685 Te\n', u'potcar': u'Mg_pv,Te', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_MgTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.10889746\n_cell_length_b 7.10889746\n_cell_length_c 7.10889746\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTe2\n_chemical_formula_sum 'Mg4 Te8'\n_cell_volume 359.25824979\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Mg Mg1 1 0.000000 0.000000 0.000000 0 . 1\n Mg Mg2 1 0.500000 0.000000 0.500000 0 . 1\n Mg Mg3 1 0.500000 0.500000 0.000000 0 . 1\n Mg Mg4 1 0.000000 0.500000 0.500000 0 . 1\n Te Te5 1 0.386685 0.386685 0.386685 0 . 1\n Te Te6 1 0.113315 0.613315 0.886685 0 . 1\n Te Te7 1 0.886685 0.113315 0.613315 0 . 1\n Te Te8 1 0.613315 0.886685 0.113315 0 . 1\n Te Te9 1 0.613315 0.613315 0.613315 0 . 1\n Te Te10 1 0.886685 0.386685 0.113315 0 . 1\n Te Te11 1 0.113315 0.886685 0.386685 0 . 1\n Te Te12 1 0.386685 0.113315 0.886685 0 . 1\n \n"}
|
Mg4 Te8
1.0
7.108897 0.000000 0.000000
0.000000 7.108897 0.000000
0.000000 0.000000 7.108897
Mg Te
4 8
direct
0.000000 0.000000 0.000000 Mg
0.500000 0.000000 0.500000 Mg
0.500000 0.500000 0.000000 Mg
0.000000 0.500000 0.500000 Mg
0.386685 0.386685 0.386685 Te
0.113315 0.613315 0.886685 Te
0.886685 0.113315 0.613315 Te
0.613315 0.886685 0.113315 Te
0.613315 0.613315 0.613315 Te
0.886685 0.386685 0.113315 Te
0.113315 0.886685 0.386685 Te
0.386685 0.113315 0.886685 Te
|
[[10.42884888, 0.00015964, 0.00051096], [-0.0001992, 10.4287338, -2.187e-05], [-0.000602, 0.00013617, 10.42885556]]
|
[[14.7720473, -0.00033050999999900005, 0.00168782], [-0.0006893499999990001, 14.772333929999999, 0.00056845], [0.0005748600000000001, 0.00072649, 14.77332106]]
| 3.23
| 10.43
| 14.77
| 1.16938
| false
|
mp-8723
|
AsF5
| 12
| 194
| 202.464825
|
Full Formula (As2 F10)
Reduced Formula: AsF5
abc : 5.945818 5.945818 6.612958
angles: 90.000000 90.000000 120.000002
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 As 0.666667 0.333333 0.75
1 As 0.333333 0.666667 0.25
2 F 0.333333 0.666667 0.514612
3 F 0.666667 0.333333 0.014612
4 F 0.166718 0.333437 0.25
5 F 0.833282 0.166718 0.75
6 F 0.333437 0.166718 0.75
7 F 0.666563 0.833282 0.25
8 F 0.166718 0.833282 0.25
9 F 0.833282 0.666563 0.75
10 F 0.333333 0.666667 0.985388
11 F 0.666667 0.333333 0.485388
| 4.6
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_AsF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94581755
_cell_length_b 5.9458175572
_cell_length_c 6.6129576
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000000016
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsF5
_chemical_formula_sum 'As2 F10'
_cell_volume 202.464799359
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
F F1 1 0.333333 0.666667 0.514612 0 . 1
F F2 1 0.666667 0.333333 0.014612 0 . 1
F F3 1 0.166718 0.333437 0.250000 0 . 1
F F4 1 0.833282 0.166718 0.750000 0 . 1
F F5 1 0.333437 0.166718 0.750000 0 . 1
F F6 1 0.666563 0.833282 0.250000 0 . 1
F F7 1 0.166718 0.833282 0.250000 0 . 1
F F8 1 0.833282 0.666563 0.750000 0 . 1
F F9 1 0.333333 0.666667 0.985388 0 . 1
F F10 1 0.666667 0.333333 0.485388 0 . 1
As As11 1 0.666667 0.333333 0.750000 0 . 1
As As12 1 0.333333 0.666667 0.250000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 194, u'material_id': u'mp-8723', u'point_group': u'6/mmm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'AsF5', u'poscar': u'As2 F10\n1.0\n5.945818 0.000000 0.000000\n-2.972909 5.149229 0.000000\n0.000000 0.000000 6.612958\nAs F\n2 10\ndirect\n0.666667 0.333333 0.750000 As\n0.333333 0.666667 0.250000 As\n0.333333 0.666667 0.514612 F\n0.666667 0.333333 0.014612 F\n0.166718 0.333437 0.250000 F\n0.833282 0.166718 0.750000 F\n0.333437 0.166718 0.750000 F\n0.666563 0.833282 0.250000 F\n0.166718 0.833282 0.250000 F\n0.833282 0.666563 0.750000 F\n0.333333 0.666667 0.985388 F\n0.666667 0.333333 0.485388 F\n', u'potcar': u'As,F', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_AsF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.94581755\n_cell_length_b 5.9458175572\n_cell_length_c 6.6129576\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.000000016\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsF5\n_chemical_formula_sum 'As2 F10'\n_cell_volume 202.464799359\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n F F1 1 0.333333 0.666667 0.514612 0 . 1\n F F2 1 0.666667 0.333333 0.014612 0 . 1\n F F3 1 0.166718 0.333437 0.250000 0 . 1\n F F4 1 0.833282 0.166718 0.750000 0 . 1\n F F5 1 0.333437 0.166718 0.750000 0 . 1\n F F6 1 0.666563 0.833282 0.250000 0 . 1\n F F7 1 0.166718 0.833282 0.250000 0 . 1\n F F8 1 0.833282 0.666563 0.750000 0 . 1\n F F9 1 0.333333 0.666667 0.985388 0 . 1\n F F10 1 0.666667 0.333333 0.485388 0 . 1\n As As11 1 0.666667 0.333333 0.750000 0 . 1\n As As12 1 0.333333 0.666667 0.250000 0 . 1\n \n"}
|
As2 F10
1.0
5.945818 0.000000 0.000000
-2.972909 5.149229 0.000000
0.000000 0.000000 6.612958
As F
2 10
direct
0.666667 0.333333 0.750000 As
0.333333 0.666667 0.250000 As
0.333333 0.666667 0.514612 F
0.666667 0.333333 0.014612 F
0.166718 0.333437 0.250000 F
0.833282 0.166718 0.750000 F
0.333437 0.166718 0.750000 F
0.666563 0.833282 0.250000 F
0.166718 0.833282 0.250000 F
0.833282 0.666563 0.750000 F
0.333333 0.666667 0.985388 F
0.666667 0.333333 0.485388 F
|
[[1.79386943, -8.368000000000001e-05, -0.0005350800000000001], [-9.618000000000002e-05, 1.79364501, -0.00043896], [0.0005381, 0.00043956, 1.86210208]]
|
[[2.27116644, -0.00017905000000000002, -0.001007919999999], [-0.00019155000000000002, 2.27081274, -0.0008692400000000001], [6.526000000000005e-05, 9.28000000000002e-06, 2.5197938300000002]]
| 1.35
| 1.82
| 2.35
| 0.371068
| false
|
mp-28099
|
SBr
| 8
| 41
| 305.54482
|
Full Formula (S4 Br4)
Reduced Formula: SBr
abc : 4.753654 4.753653 14.258095
angles: 90.000000 90.000000 108.499294
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 S 0.1941 0.384406 0.956179
1 S 0.384406 0.1941 0.043821
2 S 0.6941 0.884406 0.543821
3 S 0.884406 0.6941 0.456179
4 Br 0.955361 0.065133 0.839894
5 Br 0.065133 0.955361 0.160106
6 Br 0.455361 0.565133 0.660106
7 Br 0.565133 0.455361 0.339894
| 2.23
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_SBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75365392142
_cell_length_b 4.75365391774
_cell_length_c 14.25809523
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 108.499297264
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural SBr
_chemical_formula_sum 'S4 Br4'
_cell_volume 305.544871294
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
S S1 1 0.194100 0.384406 0.956179 0 . 1
S S2 1 0.384406 0.194100 0.043821 0 . 1
S S3 1 0.694100 0.884406 0.543821 0 . 1
S S4 1 0.884406 0.694100 0.456179 0 . 1
Br Br5 1 0.955361 0.065133 0.839894 0 . 1
Br Br6 1 0.065133 0.955361 0.160106 0 . 1
Br Br7 1 0.455361 0.565133 0.660106 0 . 1
Br Br8 1 0.565133 0.455361 0.339894 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 41, u'material_id': u'mp-28099', u'point_group': u'mm2', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'SBr', u'poscar': u'S4 Br4\n1.0\n4.750922 -0.161128 0.000000\n-1.354632 4.556555 0.000000\n0.000000 0.000000 14.258095\nS Br\n4 4\ndirect\n0.194100 0.384406 0.956179 S\n0.384406 0.194100 0.043821 S\n0.694100 0.884406 0.543821 S\n0.884406 0.694100 0.456179 S\n0.955361 0.065133 0.839894 Br\n0.065133 0.955361 0.160106 Br\n0.455361 0.565133 0.660106 Br\n0.565133 0.455361 0.339894 Br\n', u'potcar': u'S,Br', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_SBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75365392142\n_cell_length_b 4.75365391774\n_cell_length_c 14.25809523\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 108.499297264\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SBr\n_chemical_formula_sum 'S4 Br4'\n_cell_volume 305.544871294\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n S S1 1 0.194100 0.384406 0.956179 0 . 1\n S S2 1 0.384406 0.194100 0.043821 0 . 1\n S S3 1 0.694100 0.884406 0.543821 0 . 1\n S S4 1 0.884406 0.694100 0.456179 0 . 1\n Br Br5 1 0.955361 0.065133 0.839894 0 . 1\n Br Br6 1 0.065133 0.955361 0.160106 0 . 1\n Br Br7 1 0.455361 0.565133 0.660106 0 . 1\n Br Br8 1 0.565133 0.455361 0.339894 0 . 1\n \n"}
|
S4 Br4
1.0
4.750922 -0.161128 0.000000
-1.354632 4.556555 0.000000
0.000000 0.000000 14.258095
S Br
4 4
direct
0.194100 0.384406 0.956179 S
0.384406 0.194100 0.043821 S
0.694100 0.884406 0.543821 S
0.884406 0.694100 0.456179 S
0.955361 0.065133 0.839894 Br
0.065133 0.955361 0.160106 Br
0.455361 0.565133 0.660106 Br
0.565133 0.455361 0.339894 Br
|
[[2.66110503, 0.17790751, 0.00018048], [0.17814566, 2.75394981, 2.042e-05], [-0.00018109999999999998, -2.5520000000000003e-05, 4.52369441]]
|
[[3.021980369999999, 0.073168729999999, 0.00039956000000000003], [0.07340688000000001, 3.06471533, -0.0006265800000000001], [3.7979999999999985e-05, -0.00067252, 9.59780863]]
| 1.82
| 3.31
| 5.23
| 0.718502
| false
|
mp-2068
|
RhF3
| 8
| 167
| 100.305302
|
Full Formula (Rh2 F6)
Reduced Formula: RhF3
abc : 5.445003 5.445002 5.445003
angles: 54.791356 54.791358 54.791352
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Rh 0.5 0.5 0.5
1 Rh 0 0 0
2 F 0.409725 0.75 0.090275
3 F 0.75 0.090275 0.409725
4 F 0.909725 0.590275 0.25
5 F 0.25 0.909725 0.590275
6 F 0.590275 0.25 0.909725
7 F 0.090275 0.409725 0.75
| 0.86
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_RhF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44500300305
_cell_length_b 5.44500300181
_cell_length_c 5.44500300439
_cell_angle_alpha 54.7913504162
_cell_angle_beta 54.7913504055
_cell_angle_gamma 54.7913504454
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural RhF3
_chemical_formula_sum 'Rh2 F6'
_cell_volume 100.305313123
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
F F1 1 0.409725 0.750000 0.090275 0 . 1
F F2 1 0.750000 0.090275 0.409725 0 . 1
F F3 1 0.909725 0.590275 0.250000 0 . 1
F F4 1 0.250000 0.909725 0.590275 0 . 1
F F5 1 0.590275 0.250000 0.909725 0 . 1
F F6 1 0.090275 0.409725 0.750000 0 . 1
Rh Rh7 1 0.500000 0.500000 0.500000 0 . 1
Rh Rh8 1 0.000000 0.000000 0.000000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 167, u'material_id': u'mp-2068', u'point_group': u'-3m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'RhF3', u'poscar': u'Rh2 F6\n1.0\n4.440909 -0.009388 3.150602\n1.622701 4.133836 3.150602\n-0.013802 -0.009388 5.444977\nRh F\n2 6\ndirect\n0.500000 0.500000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.409725 0.750000 0.090275 F\n0.750000 0.090275 0.409725 F\n0.909725 0.590275 0.250000 F\n0.250000 0.909725 0.590275 F\n0.590275 0.250000 0.909725 F\n0.090275 0.409725 0.750000 F\n', u'potcar': u'Rh_pv,F', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_RhF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44500300305\n_cell_length_b 5.44500300181\n_cell_length_c 5.44500300439\n_cell_angle_alpha 54.7913504162\n_cell_angle_beta 54.7913504055\n_cell_angle_gamma 54.7913504454\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RhF3\n_chemical_formula_sum 'Rh2 F6'\n_cell_volume 100.305313123\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n F F1 1 0.409725 0.750000 0.090275 0 . 1\n F F2 1 0.750000 0.090275 0.409725 0 . 1\n F F3 1 0.909725 0.590275 0.250000 0 . 1\n F F4 1 0.250000 0.909725 0.590275 0 . 1\n F F5 1 0.590275 0.250000 0.909725 0 . 1\n F F6 1 0.090275 0.409725 0.750000 0 . 1\n Rh Rh7 1 0.500000 0.500000 0.500000 0 . 1\n Rh Rh8 1 0.000000 0.000000 0.000000 0 . 1\n \n"}
|
Rh2 F6
1.0
4.440909 -0.009388 3.150602
1.622701 4.133836 3.150602
-0.013802 -0.009388 5.444977
Rh F
2 6
direct
0.500000 0.500000 0.500000 Rh
0.000000 0.000000 0.000000 Rh
0.409725 0.750000 0.090275 F
0.750000 0.090275 0.409725 F
0.909725 0.590275 0.250000 F
0.250000 0.909725 0.590275 F
0.590275 0.250000 0.909725 F
0.090275 0.409725 0.750000 F
|
[[8.47041219, 0.12219232000000001, 0.35009081000000003], [0.12279202, 8.37629324, 0.23730198], [0.35041179, 0.23836631, 8.96860686]]
|
[[9.51152305, 0.14598342, 0.418111309999999], [0.14658312, 9.39905289, 0.2835932], [0.41843229, 0.28465753, 10.106579739999999]]
| 2.93
| 8.61
| 9.67
| 0.985426
| false
|
mp-8262
|
K2P3
| 10
| 69
| 296.781239
|
Full Formula (K4 P6)
Reduced Formula: K2P3
abc : 6.424880 6.424879 8.424282
angles: 110.453539 110.453534 94.796140
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 K 0.75 0.25 0.5
1 K 0.25 0.75 0.5
2 K 0.728497 0.271503 0
3 K 0.271503 0.728497 0
4 P 0.709086 0.709086 0.849617
5 P 0.859469 0.859469 0.150383
6 P 0.290914 0.290914 0.150383
7 P 0.140531 0.140531 0.849617
8 P 0.848797 0.848797 0.697594
9 P 0.151203 0.151203 0.302406
| 0.71
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_K2P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42487932739
_cell_length_b 6.42487932696
_cell_length_c 8.4242814358
_cell_angle_alpha 110.453533637
_cell_angle_beta 110.453533631
_cell_angle_gamma 94.7961417309
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2P3
_chemical_formula_sum 'K4 P6'
_cell_volume 296.78123253
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
P P1 1 0.709086 0.709086 0.849617 0 . 1
P P2 1 0.859469 0.859469 0.150383 0 . 1
P P3 1 0.290914 0.290914 0.150383 0 . 1
P P4 1 0.140531 0.140531 0.849617 0 . 1
P P5 1 0.848797 0.848797 0.697594 0 . 1
P P6 1 0.151203 0.151203 0.302406 0 . 1
K K7 1 0.750000 0.250000 0.500000 0 . 1
K K8 1 0.250000 0.750000 0.500000 0 . 1
K K9 1 0.728497 0.271503 0.000000 0 . 1
K K10 1 0.271503 0.728497 0.000000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 10*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 10, u'space_group': 69, u'material_id': u'mp-8262', u'point_group': u'mmm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'K2P3', u'poscar': u'K4 P6\n1.0\n6.017494 -0.009654 -2.251389\n-1.406506 5.850817 -2.251389\n0.008735 0.011065 8.424270\nK P\n4 6\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.728497 0.271503 0.000000 K\n0.271503 0.728497 0.000000 K\n0.709086 0.709086 0.849617 P\n0.859469 0.859469 0.150383 P\n0.290914 0.290914 0.150383 P\n0.140531 0.140531 0.849617 P\n0.848797 0.848797 0.697594 P\n0.151203 0.151203 0.302406 P\n', u'potcar': u'K_sv,P', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_K2P3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.42487932739\n_cell_length_b 6.42487932696\n_cell_length_c 8.4242814358\n_cell_angle_alpha 110.453533637\n_cell_angle_beta 110.453533631\n_cell_angle_gamma 94.7961417309\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2P3\n_chemical_formula_sum 'K4 P6'\n_cell_volume 296.78123253\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n P P1 1 0.709086 0.709086 0.849617 0 . 1\n P P2 1 0.859469 0.859469 0.150383 0 . 1\n P P3 1 0.290914 0.290914 0.150383 0 . 1\n P P4 1 0.140531 0.140531 0.849617 0 . 1\n P P5 1 0.848797 0.848797 0.697594 0 . 1\n P P6 1 0.151203 0.151203 0.302406 0 . 1\n K K7 1 0.750000 0.250000 0.500000 0 . 1\n K K8 1 0.250000 0.750000 0.500000 0 . 1\n K K9 1 0.728497 0.271503 0.000000 0 . 1\n K K10 1 0.271503 0.728497 0.000000 0 . 1\n \n"}
|
K4 P6
1.0
6.017494 -0.009654 -2.251389
-1.406506 5.850817 -2.251389
0.008735 0.011065 8.424270
K P
4 6
direct
0.750000 0.250000 0.500000 K
0.250000 0.750000 0.500000 K
0.728497 0.271503 0.000000 K
0.271503 0.728497 0.000000 K
0.709086 0.709086 0.849617 P
0.859469 0.859469 0.150383 P
0.290914 0.290914 0.150383 P
0.140531 0.140531 0.849617 P
0.848797 0.848797 0.697594 P
0.151203 0.151203 0.302406 P
|
[[4.42312035, 0.71323379, -0.07259805], [0.7132491200000001, 4.76241146, -0.09206472], [-0.07260049, -0.0920295, 5.20289932]]
|
[[7.6628009299999995, 1.399223339999999, -0.0062562499999990005], [1.39923867, 8.33416818, -0.009569610000000001], [-0.006258689999999001, -0.00953439, 9.43956632]]
| 2.19
| 4.8
| 8.48
| 0.928396
| false
|
mp-1106
|
Sr2Si
| 12
| 62
| 402.723991
|
Full Formula (Sr8 Si4)
Reduced Formula: Sr2Si
abc : 5.149632 8.131755 9.617164
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- -------- --------
0 Sr 0.75 0.981182 0.1733
1 Sr 0.25 0.018818 0.8267
2 Sr 0.75 0.481182 0.3267
3 Sr 0.25 0.518818 0.6733
4 Sr 0.25 0.650486 0.077853
5 Sr 0.75 0.349514 0.922147
6 Sr 0.25 0.150486 0.422147
7 Sr 0.75 0.849514 0.577853
8 Si 0.25 0.252304 0.102456
9 Si 0.75 0.747696 0.897544
10 Si 0.25 0.752304 0.397544
11 Si 0.75 0.247696 0.602456
| 0.35
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Sr2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14963245
_cell_length_b 8.13175474
_cell_length_c 9.61716422
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Si
_chemical_formula_sum 'Sr8 Si4'
_cell_volume 402.724022732
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Si Si1 1 0.250000 0.252304 0.102456 0 . 1
Si Si2 1 0.750000 0.747696 0.897544 0 . 1
Si Si3 1 0.250000 0.752304 0.397544 0 . 1
Si Si4 1 0.750000 0.247696 0.602456 0 . 1
Sr Sr5 1 0.750000 0.981182 0.173300 0 . 1
Sr Sr6 1 0.250000 0.018818 0.826700 0 . 1
Sr Sr7 1 0.750000 0.481182 0.326700 0 . 1
Sr Sr8 1 0.250000 0.518818 0.673300 0 . 1
Sr Sr9 1 0.250000 0.650486 0.077853 0 . 1
Sr Sr10 1 0.750000 0.349514 0.922147 0 . 1
Sr Sr11 1 0.250000 0.150486 0.422147 0 . 1
Sr Sr12 1 0.750000 0.849514 0.577853 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 62, u'material_id': u'mp-1106', u'point_group': u'mmm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'Sr2Si', u'poscar': u'Sr8 Si4\n1.0\n5.149632 0.000000 0.000000\n0.000000 8.131755 0.000000\n0.000000 0.000000 9.617164\nSr Si\n8 4\ndirect\n0.750000 0.981182 0.173300 Sr\n0.250000 0.018818 0.826700 Sr\n0.750000 0.481182 0.326700 Sr\n0.250000 0.518818 0.673300 Sr\n0.250000 0.650486 0.077853 Sr\n0.750000 0.349514 0.922147 Sr\n0.250000 0.150486 0.422147 Sr\n0.750000 0.849514 0.577853 Sr\n0.250000 0.252304 0.102456 Si\n0.750000 0.747696 0.897544 Si\n0.250000 0.752304 0.397544 Si\n0.750000 0.247696 0.602456 Si\n', u'potcar': u'Sr_sv,Si', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_Sr2Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.14963245\n_cell_length_b 8.13175474\n_cell_length_c 9.61716422\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2Si\n_chemical_formula_sum 'Sr8 Si4'\n_cell_volume 402.724022732\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Si Si1 1 0.250000 0.252304 0.102456 0 . 1\n Si Si2 1 0.750000 0.747696 0.897544 0 . 1\n Si Si3 1 0.250000 0.752304 0.397544 0 . 1\n Si Si4 1 0.750000 0.247696 0.602456 0 . 1\n Sr Sr5 1 0.750000 0.981182 0.173300 0 . 1\n Sr Sr6 1 0.250000 0.018818 0.826700 0 . 1\n Sr Sr7 1 0.750000 0.481182 0.326700 0 . 1\n Sr Sr8 1 0.250000 0.518818 0.673300 0 . 1\n Sr Sr9 1 0.250000 0.650486 0.077853 0 . 1\n Sr Sr10 1 0.750000 0.349514 0.922147 0 . 1\n Sr Sr11 1 0.250000 0.150486 0.422147 0 . 1\n Sr Sr12 1 0.750000 0.849514 0.577853 0 . 1\n \n"}
|
Sr8 Si4
1.0
5.149632 0.000000 0.000000
0.000000 8.131755 0.000000
0.000000 0.000000 9.617164
Sr Si
8 4
direct
0.750000 0.981182 0.173300 Sr
0.250000 0.018818 0.826700 Sr
0.750000 0.481182 0.326700 Sr
0.250000 0.518818 0.673300 Sr
0.250000 0.650486 0.077853 Sr
0.750000 0.349514 0.922147 Sr
0.250000 0.150486 0.422147 Sr
0.750000 0.849514 0.577853 Sr
0.250000 0.252304 0.102456 Si
0.750000 0.747696 0.897544 Si
0.250000 0.752304 0.397544 Si
0.750000 0.247696 0.602456 Si
|
[[19.46307037, 0.00013975, -0.00020277], [-0.00011579, 16.21706859, -7.429000000000001e-05], [0.00010393, -0.00037257, 14.94400147]]
|
[[38.847148950000005, -0.0015669999999990002, 0.00036224], [-0.0018225399999990002, 31.30086263, -0.00166271], [0.00066894, -0.00196099, 26.34054007]]
| 4.11
| 16.87
| 32.16
| 1.507316
| false
|
mp-568536
|
BaI2
| 9
| 189
| 391.880471
|
Full Formula (Ba3 I6)
Reduced Formula: BaI2
abc : 9.278874 9.278873 5.255723
angles: 90.000000 90.000000 120.000002
Sites (9)
# SP a b c
--- ---- -------- -------- ---
0 Ba 0 0 0.5
1 Ba 0.666667 0.333333 0
2 Ba 0.333333 0.666667 0
3 I 0.591945 0 0.5
4 I 0 0.256569 0
5 I 0.256569 0 0
6 I 0 0.591945 0.5
7 I 0.408055 0.408055 0.5
8 I 0.743431 0.743431 0
| 3.05
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_BaI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27887402
_cell_length_b 9.27887380364
_cell_length_c 5.2557227
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000000771
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaI2
_chemical_formula_sum 'Ba3 I6'
_cell_volume 391.880467911
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ba Ba1 1 0.000000 0.000000 0.500000 0 . 1
Ba Ba2 1 0.666667 0.333333 0.000000 0 . 1
Ba Ba3 1 0.333333 0.666667 0.000000 0 . 1
I I4 1 0.591945 0.000000 0.500000 0 . 1
I I5 1 0.000000 0.256569 0.000000 0 . 1
I I6 1 0.256569 0.000000 0.000000 0 . 1
I I7 1 0.000000 0.591945 0.500000 0 . 1
I I8 1 0.408055 0.408055 0.500000 0 . 1
I I9 1 0.743431 0.743431 0.000000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 9*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 9, u'space_group': 189, u'material_id': u'mp-568536', u'point_group': u'-6m2', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'BaI2', u'poscar': u'Ba3 I6\n1.0\n9.278874 0.000000 0.000000\n-4.639437 8.035740 0.000000\n0.000000 0.000000 5.255723\nBa I\n3 6\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.000000 Ba\n0.333333 0.666667 0.000000 Ba\n0.591945 0.000000 0.500000 I\n0.000000 0.256569 0.000000 I\n0.256569 0.000000 0.000000 I\n0.000000 0.591945 0.500000 I\n0.408055 0.408055 0.500000 I\n0.743431 0.743431 0.000000 I\n', u'potcar': u'Ba_sv,I', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_BaI2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.27887402\n_cell_length_b 9.27887380364\n_cell_length_c 5.2557227\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.000000771\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaI2\n_chemical_formula_sum 'Ba3 I6'\n_cell_volume 391.880467911\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Ba Ba1 1 0.000000 0.000000 0.500000 0 . 1\n Ba Ba2 1 0.666667 0.333333 0.000000 0 . 1\n Ba Ba3 1 0.333333 0.666667 0.000000 0 . 1\n I I4 1 0.591945 0.000000 0.500000 0 . 1\n I I5 1 0.000000 0.256569 0.000000 0 . 1\n I I6 1 0.256569 0.000000 0.000000 0 . 1\n I I7 1 0.000000 0.591945 0.500000 0 . 1\n I I8 1 0.408055 0.408055 0.500000 0 . 1\n I I9 1 0.743431 0.743431 0.000000 0 . 1\n \n"}
|
Ba3 I6
1.0
9.278874 0.000000 0.000000
-4.639437 8.035740 0.000000
0.000000 0.000000 5.255723
Ba I
3 6
direct
0.000000 0.000000 0.500000 Ba
0.666667 0.333333 0.000000 Ba
0.333333 0.666667 0.000000 Ba
0.591945 0.000000 0.500000 I
0.000000 0.256569 0.000000 I
0.256569 0.000000 0.000000 I
0.000000 0.591945 0.500000 I
0.408055 0.408055 0.500000 I
0.743431 0.743431 0.000000 I
|
[[4.38415455, -1.1299999999999998e-06, 1.22e-06], [1.0099999999999999e-06, 4.38412593, -1.6e-07], [-7.4e-07, 2.7999999999999997e-07, 4.24917898]]
|
[[14.51436717, -0.002705099999999, 0.00016473], [-0.00270296, 14.51792495, 1.287e-05], [0.00016277000000000002, 1.3310000000000001e-05, 24.26097161]]
| 2.08
| 4.34
| 17.76
| 1.249443
| false
|
mp-2400
|
NaS
| 8
| 194
| 181.502093
|
Full Formula (Na4 S4)
Reduced Formula: NaS
abc : 4.514309 4.514310 10.284149
angles: 90.000000 90.000000 120.000001
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Na 0 0 0
1 Na 0 0 0.5
2 Na 0.333333 0.666667 0.25
3 Na 0.666667 0.333333 0.75
4 S 0.333333 0.666667 0.644551
5 S 0.666667 0.333333 0.144551
6 S 0.666667 0.333333 0.355449
7 S 0.333333 0.666667 0.855449
| 1.23
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_NaS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.5143094
_cell_length_b 4.51430939918
_cell_length_c 10.28414905
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000000006
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaS
_chemical_formula_sum 'Na4 S4'
_cell_volume 181.502092568
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Na Na1 1 0.000000 0.000000 0.000000 0 . 1
Na Na2 1 0.000000 0.000000 0.500000 0 . 1
Na Na3 1 0.333333 0.666667 0.250000 0 . 1
Na Na4 1 0.666667 0.333333 0.750000 0 . 1
S S5 1 0.333333 0.666667 0.644551 0 . 1
S S6 1 0.666667 0.333333 0.144551 0 . 1
S S7 1 0.666667 0.333333 0.355449 0 . 1
S S8 1 0.333333 0.666667 0.855449 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 194, u'material_id': u'mp-2400', u'point_group': u'6/mmm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'NaS', u'poscar': u'Na4 S4\n1.0\n4.514309 0.000000 0.000000\n-2.257155 3.909507 0.000000\n0.000000 0.000000 10.284149\nNa S\n4 4\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.333333 0.666667 0.250000 Na\n0.666667 0.333333 0.750000 Na\n0.333333 0.666667 0.644551 S\n0.666667 0.333333 0.144551 S\n0.666667 0.333333 0.355449 S\n0.333333 0.666667 0.855449 S\n', u'potcar': u'Na_pv,S', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_NaS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5143094\n_cell_length_b 4.51430939918\n_cell_length_c 10.28414905\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.000000006\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaS\n_chemical_formula_sum 'Na4 S4'\n_cell_volume 181.502092568\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Na Na1 1 0.000000 0.000000 0.000000 0 . 1\n Na Na2 1 0.000000 0.000000 0.500000 0 . 1\n Na Na3 1 0.333333 0.666667 0.250000 0 . 1\n Na Na4 1 0.666667 0.333333 0.750000 0 . 1\n S S5 1 0.333333 0.666667 0.644551 0 . 1\n S S6 1 0.666667 0.333333 0.144551 0 . 1\n S S7 1 0.666667 0.333333 0.355449 0 . 1\n S S8 1 0.333333 0.666667 0.855449 0 . 1\n \n"}
|
Na4 S4
1.0
4.514309 0.000000 0.000000
-2.257155 3.909507 0.000000
0.000000 0.000000 10.284149
Na S
4 4
direct
0.000000 0.000000 0.000000 Na
0.000000 0.000000 0.500000 Na
0.333333 0.666667 0.250000 Na
0.666667 0.333333 0.750000 Na
0.333333 0.666667 0.644551 S
0.666667 0.333333 0.144551 S
0.666667 0.333333 0.355449 S
0.333333 0.666667 0.855449 S
|
[[3.58088449, -0.00068694, -8.073000000000001e-05], [-0.00065392, 3.57949375, 0.0002308], [-8.34e-06, 0.00011938, 5.09413145]]
|
[[6.73234075, -9.721000000000004e-05, 1.4770000000000011e-05], [-6.419000000000001e-05, 6.73172394, -0.00013633000000000002], [8.716e-05, -0.00024775000000000003, 11.21394811]]
| 2.02
| 4.08
| 8.23
| 0.9154
| false
|
mp-2552
|
TeO3
| 8
| 167
| 97.264085
|
Full Formula (Te2 O6)
Reduced Formula: TeO3
abc : 5.284606 5.284606 5.284606
angles: 57.051402 57.051404 57.051401
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Te 0 0 0
1 Te 0.5 0.5 0.5
2 O 0.885891 0.614109 0.25
3 O 0.25 0.885891 0.614109
4 O 0.614109 0.25 0.885891
5 O 0.114109 0.385891 0.75
6 O 0.75 0.114109 0.385891
7 O 0.385891 0.75 0.114109
| 1.15
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_TeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28460602739
_cell_length_b 5.28460602344
_cell_length_c 5.28460601976
_cell_angle_alpha 57.0514007017
_cell_angle_beta 57.0514007325
_cell_angle_gamma 57.0514007684
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeO3
_chemical_formula_sum 'Te2 O6'
_cell_volume 97.2640748243
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
O O1 1 0.885891 0.614109 0.250000 0 . 1
O O2 1 0.250000 0.885891 0.614109 0 . 1
O O3 1 0.614109 0.250000 0.885891 0 . 1
O O4 1 0.114109 0.385891 0.750000 0 . 1
O O5 1 0.750000 0.114109 0.385891 0 . 1
O O6 1 0.385891 0.750000 0.114109 0 . 1
Te Te7 1 0.000000 0.000000 0.000000 0 . 1
Te Te8 1 0.500000 0.500000 0.500000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 167, u'material_id': u'mp-2552', u'point_group': u'-3m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'TeO3', u'poscar': u'Te2 O6\n1.0\n4.418501 -0.020326 2.898879\n1.554762 4.135973 2.898879\n-0.029500 -0.020326 5.284485\nTe O\n2 6\ndirect\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.885891 0.614109 0.250000 O\n0.250000 0.885891 0.614109 O\n0.614109 0.250000 0.885891 O\n0.114109 0.385891 0.750000 O\n0.750000 0.114109 0.385891 O\n0.385891 0.750000 0.114109 O\n', u'potcar': u'Te,O', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_TeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.28460602739\n_cell_length_b 5.28460602344\n_cell_length_c 5.28460601976\n_cell_angle_alpha 57.0514007017\n_cell_angle_beta 57.0514007325\n_cell_angle_gamma 57.0514007684\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeO3\n_chemical_formula_sum 'Te2 O6'\n_cell_volume 97.2640748243\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n O O1 1 0.885891 0.614109 0.250000 0 . 1\n O O2 1 0.250000 0.885891 0.614109 0 . 1\n O O3 1 0.614109 0.250000 0.885891 0 . 1\n O O4 1 0.114109 0.385891 0.750000 0 . 1\n O O5 1 0.750000 0.114109 0.385891 0 . 1\n O O6 1 0.385891 0.750000 0.114109 0 . 1\n Te Te7 1 0.000000 0.000000 0.000000 0 . 1\n Te Te8 1 0.500000 0.500000 0.500000 0 . 1\n \n"}
|
Te2 O6
1.0
4.418501 -0.020326 2.898879
1.554762 4.135973 2.898879
-0.029500 -0.020326 5.284485
Te O
2 6
direct
0.000000 0.000000 0.000000 Te
0.500000 0.500000 0.500000 Te
0.885891 0.614109 0.250000 O
0.250000 0.885891 0.614109 O
0.614109 0.250000 0.885891 O
0.114109 0.385891 0.750000 O
0.750000 0.114109 0.385891 O
0.385891 0.750000 0.114109 O
|
[[5.35539923, 0.14533066, 0.39709236000000003], [0.14705392, 5.24396668, 0.27212456], [0.39286572000000003, 0.27249494, 5.88010666]]
|
[[14.41339537, 0.579533499999999, 1.5986542099999999], [0.58125676, 13.960988949999999, 1.10108594], [1.5944275700000001, 1.10145632, 16.53130302]]
| 2.34
| 5.49
| 14.97
| 1.175222
| false
|
mp-6949
|
InF3
| 8
| 167
| 128.367454
|
Full Formula (In2 F6)
Reduced Formula: InF3
abc : 5.831108 5.831109 5.831109
angles: 56.351987 56.351980 56.351984
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 In 0.5 0.5 0.5
1 In 0 0 0
2 F 0.367536 0.75 0.132464
3 F 0.75 0.132464 0.367536
4 F 0.867536 0.632464 0.25
5 F 0.25 0.867536 0.632464
6 F 0.632464 0.25 0.867536
7 F 0.132464 0.367536 0.75
| 4.02
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_InF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83110862702
_cell_length_b 5.83110862994
_cell_length_c 5.83110862676
_cell_angle_alpha 56.3519787442
_cell_angle_beta 56.351978691
_cell_angle_gamma 56.351978728
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural InF3
_chemical_formula_sum 'In2 F6'
_cell_volume 128.367438234
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
F F1 1 0.367536 0.750000 0.132464 0 . 1
F F2 1 0.750000 0.132464 0.367536 0 . 1
F F3 1 0.867536 0.632464 0.250000 0 . 1
F F4 1 0.250000 0.867536 0.632464 0 . 1
F F5 1 0.632464 0.250000 0.867536 0 . 1
F F6 1 0.132464 0.367536 0.750000 0 . 1
In In7 1 0.500000 0.500000 0.500000 0 . 1
In In8 1 0.000000 0.000000 0.000000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 167, u'material_id': u'mp-6949', u'point_group': u'-3m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'InF3', u'poscar': u'In2 F6\n1.0\n4.856705 0.003182 3.227109\n1.731911 4.537409 3.227109\n0.004618 0.003182 5.831106\nIn F\n2 6\ndirect\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.367536 0.750000 0.132464 F\n0.750000 0.132464 0.367536 F\n0.867536 0.632464 0.250000 F\n0.250000 0.867536 0.632464 F\n0.632464 0.250000 0.867536 F\n0.132464 0.367536 0.750000 F\n', u'potcar': u'In_d,F', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_InF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.83110862702\n_cell_length_b 5.83110862994\n_cell_length_c 5.83110862676\n_cell_angle_alpha 56.3519787442\n_cell_angle_beta 56.351978691\n_cell_angle_gamma 56.351978728\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InF3\n_chemical_formula_sum 'In2 F6'\n_cell_volume 128.367438234\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n F F1 1 0.367536 0.750000 0.132464 0 . 1\n F F2 1 0.750000 0.132464 0.367536 0 . 1\n F F3 1 0.867536 0.632464 0.250000 0 . 1\n F F4 1 0.250000 0.867536 0.632464 0 . 1\n F F5 1 0.632464 0.250000 0.867536 0 . 1\n F F6 1 0.132464 0.367536 0.750000 0 . 1\n In In7 1 0.500000 0.500000 0.500000 0 . 1\n In In8 1 0.000000 0.000000 0.000000 0 . 1\n \n"}
|
In2 F6
1.0
4.856705 0.003182 3.227109
1.731911 4.537409 3.227109
0.004618 0.003182 5.831106
In F
2 6
direct
0.500000 0.500000 0.500000 In
0.000000 0.000000 0.000000 In
0.367536 0.750000 0.132464 F
0.750000 0.132464 0.367536 F
0.867536 0.632464 0.250000 F
0.250000 0.867536 0.632464 F
0.632464 0.250000 0.867536 F
0.132464 0.367536 0.750000 F
|
[[2.27017582, 0.00480208, 0.01600334], [0.0067046, 2.26529321, 0.00913469], [0.01417229, 0.01152942, 2.2900543]]
|
[[6.00208399, 0.10543721, 0.310165629999999], [0.10733973000000001, 5.911693919999999, 0.21005206], [0.308334579999999, 0.21244679000000002, 6.39330112]]
| 1.51
| 2.28
| 6.1
| 0.78533
| false
|
mp-8511
|
PF5
| 12
| 194
| 182.963081
|
Full Formula (P2 F10)
Reduced Formula: PF5
abc : 5.755288 5.755288 6.378208
angles: 90.000000 90.000000 119.999998
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 P 0.666667 0.333333 0.75
1 P 0.333333 0.666667 0.25
2 F 0.823158 0.646316 0.75
3 F 0.176842 0.823158 0.25
4 F 0.333333 0.666667 0.502649
5 F 0.666667 0.333333 0.002649
6 F 0.666667 0.333333 0.497351
7 F 0.333333 0.666667 0.997351
8 F 0.176842 0.353684 0.25
9 F 0.823158 0.176842 0.75
10 F 0.353684 0.176842 0.75
11 F 0.646316 0.823158 0.25
| 7.09
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_PF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75528826
_cell_length_b 5.75528826064
_cell_length_c 6.37820778
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999999996
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural PF5
_chemical_formula_sum 'P2 F10'
_cell_volume 182.963077221
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
F F1 1 0.823158 0.646316 0.750000 0 . 1
F F2 1 0.176842 0.823158 0.250000 0 . 1
F F3 1 0.333333 0.666667 0.502649 0 . 1
F F4 1 0.666667 0.333333 0.002649 0 . 1
F F5 1 0.666667 0.333333 0.497351 0 . 1
F F6 1 0.333333 0.666667 0.997351 0 . 1
F F7 1 0.176842 0.353684 0.250000 0 . 1
F F8 1 0.823158 0.176842 0.750000 0 . 1
F F9 1 0.353684 0.176842 0.750000 0 . 1
F F10 1 0.646316 0.823158 0.250000 0 . 1
P P11 1 0.666667 0.333333 0.750000 0 . 1
P P12 1 0.333333 0.666667 0.250000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 194, u'material_id': u'mp-8511', u'point_group': u'6/mmm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'PF5', u'poscar': u'P2 F10\n1.0\n5.755288 0.000000 0.000000\n-2.877644 4.984226 0.000000\n0.000000 0.000000 6.378208\nP F\n2 10\ndirect\n0.666667 0.333333 0.750000 P\n0.333333 0.666667 0.250000 P\n0.823158 0.646316 0.750000 F\n0.176842 0.823158 0.250000 F\n0.333333 0.666667 0.502649 F\n0.666667 0.333333 0.002649 F\n0.666667 0.333333 0.497351 F\n0.333333 0.666667 0.997351 F\n0.176842 0.353684 0.250000 F\n0.823158 0.176842 0.750000 F\n0.353684 0.176842 0.750000 F\n0.646316 0.823158 0.250000 F\n', u'potcar': u'P,F', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_PF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.75528826\n_cell_length_b 5.75528826064\n_cell_length_c 6.37820778\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.999999996\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PF5\n_chemical_formula_sum 'P2 F10'\n_cell_volume 182.963077221\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n F F1 1 0.823158 0.646316 0.750000 0 . 1\n F F2 1 0.176842 0.823158 0.250000 0 . 1\n F F3 1 0.333333 0.666667 0.502649 0 . 1\n F F4 1 0.666667 0.333333 0.002649 0 . 1\n F F5 1 0.666667 0.333333 0.497351 0 . 1\n F F6 1 0.333333 0.666667 0.997351 0 . 1\n F F7 1 0.176842 0.353684 0.250000 0 . 1\n F F8 1 0.823158 0.176842 0.750000 0 . 1\n F F9 1 0.353684 0.176842 0.750000 0 . 1\n F F10 1 0.646316 0.823158 0.250000 0 . 1\n P P11 1 0.666667 0.333333 0.750000 0 . 1\n P P12 1 0.333333 0.666667 0.250000 0 . 1\n \n"}
|
P2 F10
1.0
5.755288 0.000000 0.000000
-2.877644 4.984226 0.000000
0.000000 0.000000 6.378208
P F
2 10
direct
0.666667 0.333333 0.750000 P
0.333333 0.666667 0.250000 P
0.823158 0.646316 0.750000 F
0.176842 0.823158 0.250000 F
0.333333 0.666667 0.502649 F
0.666667 0.333333 0.002649 F
0.666667 0.333333 0.497351 F
0.333333 0.666667 0.997351 F
0.176842 0.353684 0.250000 F
0.823158 0.176842 0.750000 F
0.353684 0.176842 0.750000 F
0.646316 0.823158 0.250000 F
|
[[1.6870284999999998, 8.589999999999999e-06, -1.8120000000000003e-05], [-3.6360000000000004e-05, 1.68688986, -0.00036948], [2.062e-05, 0.00038815000000000003, 1.7289515400000002]]
|
[[2.02267781, -2.691e-05, -4.095e-05], [-7.186e-05, 2.02215027, -0.00081422], [-2.210000000000001e-06, -5.659000000000003e-05, 2.38993881]]
| 1.3
| 1.7
| 2.14
| 0.330414
| false
|
mp-22896
|
LaCl3
| 8
| 176
| 219.03584
|
Full Formula (La2 Cl6)
Reduced Formula: LaCl3
abc : 7.602965 7.602965 4.375408
angles: 90.000000 90.000000 120.000003
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 La 0.666667 0.333333 0.75
1 La 0.333333 0.666667 0.25
2 Cl 0.607999 0.694903 0.75
3 Cl 0.913095 0.607999 0.25
4 Cl 0.392001 0.305097 0.25
5 Cl 0.086905 0.392001 0.75
6 Cl 0.305097 0.913095 0.75
7 Cl 0.694903 0.086905 0.25
| 3.65
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_LaCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.6029651
_cell_length_b 7.60296510048
_cell_length_c 4.37540839
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000000017
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCl3
_chemical_formula_sum 'La2 Cl6'
_cell_volume 219.035859253
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Cl Cl1 1 0.607999 0.694903 0.750000 0 . 1
Cl Cl2 1 0.913095 0.607999 0.250000 0 . 1
Cl Cl3 1 0.392001 0.305097 0.250000 0 . 1
Cl Cl4 1 0.086905 0.392001 0.750000 0 . 1
Cl Cl5 1 0.305097 0.913095 0.750000 0 . 1
Cl Cl6 1 0.694903 0.086905 0.250000 0 . 1
La La7 1 0.666667 0.333333 0.750000 0 . 1
La La8 1 0.333333 0.666667 0.250000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 176, u'material_id': u'mp-22896', u'point_group': u'6/m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'LaCl3', u'poscar': u'La2 Cl6\n1.0\n7.602965 0.000000 0.000000\n-3.801483 6.584361 0.000000\n0.000000 0.000000 4.375408\nLa Cl\n2 6\ndirect\n0.666667 0.333333 0.750000 La\n0.333333 0.666667 0.250000 La\n0.607999 0.694903 0.750000 Cl\n0.913095 0.607999 0.250000 Cl\n0.392001 0.305097 0.250000 Cl\n0.086905 0.392001 0.750000 Cl\n0.305097 0.913095 0.750000 Cl\n0.694903 0.086905 0.250000 Cl\n', u'potcar': u'La,Cl', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_LaCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6029651\n_cell_length_b 7.60296510048\n_cell_length_c 4.37540839\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.000000017\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaCl3\n_chemical_formula_sum 'La2 Cl6'\n_cell_volume 219.035859253\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Cl Cl1 1 0.607999 0.694903 0.750000 0 . 1\n Cl Cl2 1 0.913095 0.607999 0.250000 0 . 1\n Cl Cl3 1 0.392001 0.305097 0.250000 0 . 1\n Cl Cl4 1 0.086905 0.392001 0.750000 0 . 1\n Cl Cl5 1 0.305097 0.913095 0.750000 0 . 1\n Cl Cl6 1 0.694903 0.086905 0.250000 0 . 1\n La La7 1 0.666667 0.333333 0.750000 0 . 1\n La La8 1 0.333333 0.666667 0.250000 0 . 1\n \n"}
|
La2 Cl6
1.0
7.602965 0.000000 0.000000
-3.801483 6.584361 0.000000
0.000000 0.000000 4.375408
La Cl
2 6
direct
0.666667 0.333333 0.750000 La
0.333333 0.666667 0.250000 La
0.607999 0.694903 0.750000 Cl
0.913095 0.607999 0.250000 Cl
0.392001 0.305097 0.250000 Cl
0.086905 0.392001 0.750000 Cl
0.305097 0.913095 0.750000 Cl
0.694903 0.086905 0.250000 Cl
|
[[3.61549745, -0.00073828, -3.949e-05], [0.00054959, 3.61492681, -1.3360000000000003e-05], [-0.00018513, 6.951000000000002e-05, 3.99053228]]
|
[[9.12316353, -0.00622218, -0.00017800999999900002], [-0.00493431, 9.10925424, -0.00038902], [-0.00032365000000000003, -0.00030615, 12.41588258]]
| 1.93
| 3.74
| 10.22
| 1.009451
| false
|
mp-8289
|
SnF3
| 8
| 225
| 170.418695
|
Full Formula (Sn2 F6)
Reduced Formula: SnF3
abc : 6.223157 6.223157 6.223157
angles: 59.999995 59.999996 59.999993
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Sn 0.5 0.5 0.5
1 Sn 0 0 0
2 F 0.271393 0.728607 0.728607
3 F 0.271393 0.728607 0.271393
4 F 0.728607 0.271393 0.271393
5 F 0.728607 0.728607 0.271393
6 F 0.271393 0.271393 0.728607
7 F 0.728607 0.271393 0.728607
| 2.72
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_SnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22315703274
_cell_length_b 6.22315703355
_cell_length_c 6.22315704
_cell_angle_alpha 59.9999999657
_cell_angle_beta 59.9999999614
_cell_angle_gamma 60.0000000093
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnF3
_chemical_formula_sum 'Sn2 F6'
_cell_volume 170.418713452
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
F F1 1 0.271393 0.728607 0.728607 0 . 1
F F2 1 0.271393 0.728607 0.271393 0 . 1
F F3 1 0.728607 0.271393 0.271393 0 . 1
F F4 1 0.728607 0.728607 0.271393 0 . 1
F F5 1 0.271393 0.271393 0.728607 0 . 1
F F6 1 0.728607 0.271393 0.728607 0 . 1
Sn Sn7 1 0.500000 0.500000 0.500000 0 . 1
Sn Sn8 1 0.000000 0.000000 0.000000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 225, u'material_id': u'mp-8289', u'point_group': u'm-3m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'SnF3', u'poscar': u'Sn2 F6\n1.0\n5.389412 0.000000 3.111579\n1.796471 5.081186 3.111579\n0.000000 0.000000 6.223157\nSn F\n2 6\ndirect\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.271393 0.728607 0.728607 F\n0.271393 0.728607 0.271393 F\n0.728607 0.271393 0.271393 F\n0.728607 0.728607 0.271393 F\n0.271393 0.271393 0.728607 F\n0.728607 0.271393 0.728607 F\n', u'potcar': u'Sn_d,F', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_SnF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.22315703274\n_cell_length_b 6.22315703355\n_cell_length_c 6.22315704\n_cell_angle_alpha 59.9999999657\n_cell_angle_beta 59.9999999614\n_cell_angle_gamma 60.0000000093\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnF3\n_chemical_formula_sum 'Sn2 F6'\n_cell_volume 170.418713452\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n F F1 1 0.271393 0.728607 0.728607 0 . 1\n F F2 1 0.271393 0.728607 0.271393 0 . 1\n F F3 1 0.728607 0.271393 0.271393 0 . 1\n F F4 1 0.728607 0.728607 0.271393 0 . 1\n F F5 1 0.271393 0.271393 0.728607 0 . 1\n F F6 1 0.728607 0.271393 0.728607 0 . 1\n Sn Sn7 1 0.500000 0.500000 0.500000 0 . 1\n Sn Sn8 1 0.000000 0.000000 0.000000 0 . 1\n \n"}
|
Sn2 F6
1.0
5.389412 0.000000 3.111579
1.796471 5.081186 3.111579
0.000000 0.000000 6.223157
Sn F
2 6
direct
0.500000 0.500000 0.500000 Sn
0.000000 0.000000 0.000000 Sn
0.271393 0.728607 0.728607 F
0.271393 0.728607 0.271393 F
0.728607 0.271393 0.271393 F
0.728607 0.728607 0.271393 F
0.271393 0.271393 0.728607 F
0.728607 0.271393 0.728607 F
|
[[2.59861018, -0.00022539999999999998, 7.339000000000001e-05], [-0.00022932, 2.59856181, 4.519999999999999e-06], [7.252e-05, 2.2999999999999996e-06, 2.59816684]]
|
[[8.79007448, 0.00021512000000000001, 0.00023896], [0.00021119999999999998, 8.78614741, -0.00044261], [0.00023809, -0.00044483, 8.79135609]]
| 1.61
| 2.6
| 8.79
| 0.943989
| false
|
mp-23263
|
LaBr3
| 8
| 176
| 258.099709
|
Full Formula (La2 Br6)
Reduced Formula: LaBr3
abc : 8.127060 8.127060 4.512217
angles: 90.000000 90.000000 120.000001
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 La 0.666667 0.333333 0.75
1 La 0.333333 0.666667 0.25
2 Br 0.61088 0.697827 0.75
3 Br 0.913053 0.61088 0.25
4 Br 0.38912 0.302173 0.25
5 Br 0.086947 0.38912 0.75
6 Br 0.302173 0.913053 0.75
7 Br 0.697827 0.086947 0.25
| 2.92
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_LaBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12705955
_cell_length_b 8.12705955097
_cell_length_c 4.51221682
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999999989
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaBr3
_chemical_formula_sum 'La2 Br6'
_cell_volume 258.099685826
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Br Br1 1 0.610880 0.697827 0.750000 0 . 1
Br Br2 1 0.913053 0.610880 0.250000 0 . 1
Br Br3 1 0.389120 0.302173 0.250000 0 . 1
Br Br4 1 0.086947 0.389120 0.750000 0 . 1
Br Br5 1 0.302173 0.913053 0.750000 0 . 1
Br Br6 1 0.697827 0.086947 0.250000 0 . 1
La La7 1 0.666667 0.333333 0.750000 0 . 1
La La8 1 0.333333 0.666667 0.250000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 176, u'material_id': u'mp-23263', u'point_group': u'6/m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'LaBr3', u'poscar': u'La2 Br6\n1.0\n8.127060 0.000000 0.000000\n-4.063530 7.038240 0.000000\n0.000000 0.000000 4.512217\nLa Br\n2 6\ndirect\n0.666667 0.333333 0.750000 La\n0.333333 0.666667 0.250000 La\n0.610880 0.697827 0.750000 Br\n0.913053 0.610880 0.250000 Br\n0.389120 0.302173 0.250000 Br\n0.086947 0.389120 0.750000 Br\n0.302173 0.913053 0.750000 Br\n0.697827 0.086947 0.250000 Br\n', u'potcar': u'La,Br', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_LaBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.12705955\n_cell_length_b 8.12705955097\n_cell_length_c 4.51221682\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.999999989\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaBr3\n_chemical_formula_sum 'La2 Br6'\n_cell_volume 258.099685826\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Br Br1 1 0.610880 0.697827 0.750000 0 . 1\n Br Br2 1 0.913053 0.610880 0.250000 0 . 1\n Br Br3 1 0.389120 0.302173 0.250000 0 . 1\n Br Br4 1 0.086947 0.389120 0.750000 0 . 1\n Br Br5 1 0.302173 0.913053 0.750000 0 . 1\n Br Br6 1 0.697827 0.086947 0.250000 0 . 1\n La La7 1 0.666667 0.333333 0.750000 0 . 1\n La La8 1 0.333333 0.666667 0.250000 0 . 1\n \n"}
|
La2 Br6
1.0
8.127060 0.000000 0.000000
-4.063530 7.038240 0.000000
0.000000 0.000000 4.512217
La Br
2 6
direct
0.666667 0.333333 0.750000 La
0.333333 0.666667 0.250000 La
0.610880 0.697827 0.750000 Br
0.913053 0.610880 0.250000 Br
0.389120 0.302173 0.250000 Br
0.086947 0.389120 0.750000 Br
0.302173 0.913053 0.750000 Br
0.697827 0.086947 0.250000 Br
|
[[4.2596705, -0.00025105, -0.00044319], [0.0001424, 4.25850613, 0.00026859999999999997], [0.00035085, -0.00021769999999999998, 4.72260533]]
|
[[9.628752420000001, -0.009268299999999001, -0.0016316500000000001], [-0.00887485, 9.64464813, 0.00084161], [-0.0008376099999990001, 0.00035530999999900005, 12.804369000000001]]
| 2.1
| 4.41
| 10.69
| 1.028978
| false
|
mp-570589
|
SeBr
| 8
| 41
| 289.976151
|
Full Formula (Se4 Br4)
Reduced Formula: SeBr
abc : 4.469746 4.469745 15.112225
angles: 90.000000 90.000000 106.170833
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Se 0.685258 0.926381 0.54873
1 Se 0.426381 0.185258 0.04873
2 Se 0.185258 0.426381 0.95127
3 Se 0.926381 0.685258 0.45127
4 Br 0.947327 0.066233 0.835162
5 Br 0.447327 0.566233 0.664838
6 Br 0.066233 0.947327 0.164838
7 Br 0.566233 0.447327 0.335162
| 1.51
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_SeBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46974608297
_cell_length_b 4.46974516172
_cell_length_c 15.11222478
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 106.170836981
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural SeBr
_chemical_formula_sum 'Se4 Br4'
_cell_volume 289.976132872
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Se Se1 1 0.685258 0.926381 0.548730 0 . 1
Se Se2 1 0.426381 0.185258 0.048730 0 . 1
Se Se3 1 0.185258 0.426381 0.951270 0 . 1
Se Se4 1 0.926381 0.685258 0.451270 0 . 1
Br Br5 1 0.947327 0.066233 0.835162 0 . 1
Br Br6 1 0.447327 0.566233 0.664838 0 . 1
Br Br7 1 0.066233 0.947327 0.164838 0 . 1
Br Br8 1 0.566233 0.447327 0.335162 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 41, u'material_id': u'mp-570589', u'point_group': u'mm2', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'SeBr', u'poscar': u'Se4 Br4\n1.0\n4.468603 -0.101086 0.000000\n-1.147429 4.319957 0.000000\n0.000000 0.000000 15.112225\nSe Br\n4 4\ndirect\n0.685258 0.926381 0.548730 Se\n0.426381 0.185258 0.048730 Se\n0.185258 0.426381 0.951270 Se\n0.926381 0.685258 0.451270 Se\n0.947327 0.066233 0.835162 Br\n0.447327 0.566233 0.664838 Br\n0.066233 0.947327 0.164838 Br\n0.566233 0.447327 0.335162 Br\n', u'potcar': u'Se,Br', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_SeBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46974608297\n_cell_length_b 4.46974516172\n_cell_length_c 15.11222478\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 106.170836981\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SeBr\n_chemical_formula_sum 'Se4 Br4'\n_cell_volume 289.976132872\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Se Se1 1 0.685258 0.926381 0.548730 0 . 1\n Se Se2 1 0.426381 0.185258 0.048730 0 . 1\n Se Se3 1 0.185258 0.426381 0.951270 0 . 1\n Se Se4 1 0.926381 0.685258 0.451270 0 . 1\n Br Br5 1 0.947327 0.066233 0.835162 0 . 1\n Br Br6 1 0.447327 0.566233 0.664838 0 . 1\n Br Br7 1 0.066233 0.947327 0.164838 0 . 1\n Br Br8 1 0.566233 0.447327 0.335162 0 . 1\n \n"}
|
Se4 Br4
1.0
4.468603 -0.101086 0.000000
-1.147429 4.319957 0.000000
0.000000 0.000000 15.112225
Se Br
4 4
direct
0.685258 0.926381 0.548730 Se
0.426381 0.185258 0.048730 Se
0.185258 0.426381 0.951270 Se
0.926381 0.685258 0.451270 Se
0.947327 0.066233 0.835162 Br
0.447327 0.566233 0.664838 Br
0.066233 0.947327 0.164838 Br
0.566233 0.447327 0.335162 Br
|
[[4.16625032, 0.02740518, 4.5910000000000006e-05], [0.02693305, 4.17937693, -6.701000000000001e-05], [-4.845e-05, 6.467e-05, 5.59331978]]
|
[[4.79880781, -0.044334540000000006, 0.00010553], [-0.04480667000000001, 4.77656026, -4.374999999999999e-05], [1.1170000000000001e-05, 8.793000000000002e-05, 9.36351999]]
| 2.16
| 4.65
| 6.31
| 0.800029
| false
|
mp-25469
|
AlCl3
| 8
| 12
| 199.902781
|
Full Formula (Al2 Cl6)
Reduced Formula: AlCl3
abc : 6.024170 6.024170 6.653237
angles: 98.465010 98.465003 119.970237
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Al 0.833383 0.166617 0
1 Al 0.166617 0.833383 0
2 Cl 0.795473 0.795473 0.788733
3 Cl 0.204527 0.204527 0.211267
4 Cl 0.56832 0.931503 0.210368
5 Cl 0.068497 0.43168 0.789632
6 Cl 0.43168 0.068497 0.789632
7 Cl 0.931503 0.56832 0.210368
| 5.26
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_AlCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02417019595
_cell_length_b 6.0241702029
_cell_length_c 6.65323631962
_cell_angle_alpha 98.465008573
_cell_angle_beta 98.4650086142
_cell_angle_gamma 119.970238113
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCl3
_chemical_formula_sum 'Al2 Cl6'
_cell_volume 199.902752675
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Al Al1 1 0.833383 0.166617 0.000000 0 . 1
Al Al2 1 0.166617 0.833383 0.000000 0 . 1
Cl Cl3 1 0.795473 0.795473 0.788733 0 . 1
Cl Cl4 1 0.204527 0.204527 0.211267 0 . 1
Cl Cl5 1 0.568320 0.931503 0.210368 0 . 1
Cl Cl6 1 0.068497 0.431680 0.789632 0 . 1
Cl Cl7 1 0.431680 0.068497 0.789632 0 . 1
Cl Cl8 1 0.931503 0.568320 0.210368 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 12, u'material_id': u'mp-25469', u'point_group': u'2/m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'AlCl3', u'poscar': u'Al2 Cl6\n1.0\n5.949942 -0.000518 -0.942772\n-3.195864 5.018791 -0.942772\n0.062409 0.113716 6.651972\nAl Cl\n2 6\ndirect\n0.833383 0.166617 0.000000 Al\n0.166617 0.833383 0.000000 Al\n0.795473 0.795473 0.788733 Cl\n0.204527 0.204527 0.211267 Cl\n0.568320 0.931503 0.210368 Cl\n0.068497 0.431680 0.789632 Cl\n0.431680 0.068497 0.789632 Cl\n0.931503 0.568320 0.210368 Cl\n', u'potcar': u'Al,Cl', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_AlCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.02417019595\n_cell_length_b 6.0241702029\n_cell_length_c 6.65323631962\n_cell_angle_alpha 98.465008573\n_cell_angle_beta 98.4650086142\n_cell_angle_gamma 119.970238113\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlCl3\n_chemical_formula_sum 'Al2 Cl6'\n_cell_volume 199.902752675\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Al Al1 1 0.833383 0.166617 0.000000 0 . 1\n Al Al2 1 0.166617 0.833383 0.000000 0 . 1\n Cl Cl3 1 0.795473 0.795473 0.788733 0 . 1\n Cl Cl4 1 0.204527 0.204527 0.211267 0 . 1\n Cl Cl5 1 0.568320 0.931503 0.210368 0 . 1\n Cl Cl6 1 0.068497 0.431680 0.789632 0 . 1\n Cl Cl7 1 0.431680 0.068497 0.789632 0 . 1\n Cl Cl8 1 0.931503 0.568320 0.210368 0 . 1\n \n"}
|
Al2 Cl6
1.0
5.949942 -0.000518 -0.942772
-3.195864 5.018791 -0.942772
0.062409 0.113716 6.651972
Al Cl
2 6
direct
0.833383 0.166617 0.000000 Al
0.166617 0.833383 0.000000 Al
0.795473 0.795473 0.788733 Cl
0.204527 0.204527 0.211267 Cl
0.568320 0.931503 0.210368 Cl
0.068497 0.431680 0.789632 Cl
0.431680 0.068497 0.789632 Cl
0.931503 0.568320 0.210368 Cl
|
[[3.01085326, -0.02256387, -0.07581278], [-0.02292552, 2.98166702, -0.13930977], [-0.07623288, -0.13930889999999999, 2.54999868]]
|
[[6.47141439, -0.15102663, -0.52016826], [-0.15138828000000001, 6.29045359, -0.95124843], [-0.5205883600000001, -0.9512475600000001, 3.29706615]]
| 1.69
| 2.85
| 5.35
| 0.728354
| false
|
mp-558118
|
BeF2
| 9
| 180
| 112.862411
|
Full Formula (Be3 F6)
Reduced Formula: BeF2
abc : 4.916906 4.916906 5.390573
angles: 90.000000 90.000000 120.000003
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Be 0 0.5 0.666667
1 Be 0.5 0 0
2 Be 0.5 0.5 0.333333
3 F 0.79011 0.580221 0.5
4 F 0.20989 0.79011 0.833333
5 F 0.79011 0.20989 0.833333
6 F 0.419779 0.20989 0.166667
7 F 0.580221 0.79011 0.166667
8 F 0.20989 0.419779 0.5
| 8.09
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_BeF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.9169064
_cell_length_b 4.91690598394
_cell_length_c 5.39057264
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000002799
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeF2
_chemical_formula_sum 'Be3 F6'
_cell_volume 112.862422382
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Be Be1 1 0.000000 0.500000 0.666667 0 . 1
Be Be2 1 0.500000 0.000000 0.000000 0 . 1
Be Be3 1 0.500000 0.500000 0.333333 0 . 1
F F4 1 0.790110 0.580221 0.500000 0 . 1
F F5 1 0.209890 0.790110 0.833333 0 . 1
F F6 1 0.790110 0.209890 0.833333 0 . 1
F F7 1 0.419779 0.209890 0.166667 0 . 1
F F8 1 0.580221 0.790110 0.166667 0 . 1
F F9 1 0.209890 0.419779 0.500000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 9*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 9, u'space_group': 180, u'material_id': u'mp-558118', u'point_group': u'622', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'BeF2', u'poscar': u'Be3 F6\n1.0\n4.916906 0.000000 0.000000\n-2.458453 4.258165 0.000000\n0.000000 0.000000 5.390573\nBe F\n3 6\ndirect\n0.000000 0.500000 0.666667 Be\n0.500000 0.000000 0.000000 Be\n0.500000 0.500000 0.333333 Be\n0.790110 0.580221 0.500000 F\n0.209890 0.790110 0.833333 F\n0.790110 0.209890 0.833333 F\n0.419779 0.209890 0.166667 F\n0.580221 0.790110 0.166667 F\n0.209890 0.419779 0.500000 F\n', u'potcar': u'Be_sv,F', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_BeF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9169064\n_cell_length_b 4.91690598394\n_cell_length_c 5.39057264\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.000002799\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeF2\n_chemical_formula_sum 'Be3 F6'\n_cell_volume 112.862422382\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Be Be1 1 0.000000 0.500000 0.666667 0 . 1\n Be Be2 1 0.500000 0.000000 0.000000 0 . 1\n Be Be3 1 0.500000 0.500000 0.333333 0 . 1\n F F4 1 0.790110 0.580221 0.500000 0 . 1\n F F5 1 0.209890 0.790110 0.833333 0 . 1\n F F6 1 0.790110 0.209890 0.833333 0 . 1\n F F7 1 0.419779 0.209890 0.166667 0 . 1\n F F8 1 0.580221 0.790110 0.166667 0 . 1\n F F9 1 0.209890 0.419779 0.500000 0 . 1\n \n"}
|
Be3 F6
1.0
4.916906 0.000000 0.000000
-2.458453 4.258165 0.000000
0.000000 0.000000 5.390573
Be F
3 6
direct
0.000000 0.500000 0.666667 Be
0.500000 0.000000 0.000000 Be
0.500000 0.500000 0.333333 Be
0.790110 0.580221 0.500000 F
0.209890 0.790110 0.833333 F
0.790110 0.209890 0.833333 F
0.419779 0.209890 0.166667 F
0.580221 0.790110 0.166667 F
0.209890 0.419779 0.500000 F
|
[[1.74272626, -0.00037254000000000003, -1.9450000000000002e-05], [0.00038428000000000003, 1.7427416500000001, 4.17e-06], [2.0700000000000002e-05, -3.74e-06, 1.74913682]]
|
[[3.351768019999999, -0.00032176, 0.000234889999999], [0.000435059999999, 3.3522432, 1.840999999999999e-05], [0.00027504, 1.0500000000000001e-05, 3.47922865]]
| 1.32
| 1.74
| 3.39
| 0.5302
| true
|
mp-1340
|
Ga2Se3
| 10
| 9
| 262.145165
|
Full Formula (Ga4 Se6)
Reduced Formula: Ga2Se3
abc : 6.811549 6.769895 6.896578
angles: 80.952453 60.407016 71.431750
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Ga 0.719274 0.505142 0.497747
1 Ga 0.217022 0.005142 0.502253
2 Ga 0.416057 0.500989 0.170114
3 Ga 0.586171 0.000989 0.829886
4 Se 0.259621 0.886619 0.155944
5 Se 0.415565 0.386619 0.844056
6 Se 0.781329 0.362363 0.171773
7 Se 0.953102 0.862363 0.828227
8 Se 0.098503 0.392486 0.514453
9 Se 0.612957 0.892486 0.485547
| 1.04
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Ga2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81154892163
_cell_length_b 6.76989541331
_cell_length_c 6.89657798922
_cell_angle_alpha 80.9524542903
_cell_angle_beta 60.4070143037
_cell_angle_gamma 71.4317492301
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2Se3
_chemical_formula_sum 'Ga4 Se6'
_cell_volume 262.145186958
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ga Ga1 1 0.719274 0.505142 0.497747 0 . 1
Ga Ga2 1 0.217022 0.005142 0.502253 0 . 1
Ga Ga3 1 0.416057 0.500989 0.170114 0 . 1
Ga Ga4 1 0.586171 0.000989 0.829886 0 . 1
Se Se5 1 0.259621 0.886619 0.155944 0 . 1
Se Se6 1 0.415565 0.386619 0.844056 0 . 1
Se Se7 1 0.781329 0.362363 0.171773 0 . 1
Se Se8 1 0.953102 0.862363 0.828227 0 . 1
Se Se9 1 0.098503 0.392486 0.514453 0 . 1
Se Se10 1 0.612957 0.892486 0.485547 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 10*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 10, u'space_group': 9, u'material_id': u'mp-1340', u'point_group': u'm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'Ga2Se3', u'poscar': u'Ga4 Se6\n1.0\n5.913431 0.019626 3.380554\n1.855470 6.423673 1.060724\n-0.019571 0.009813 6.896543\nGa Se\n4 6\ndirect\n0.719274 0.505142 0.497747 Ga\n0.217022 0.005142 0.502253 Ga\n0.416057 0.500989 0.170114 Ga\n0.586171 0.000989 0.829886 Ga\n0.259621 0.886619 0.155944 Se\n0.415565 0.386619 0.844056 Se\n0.781329 0.362363 0.171773 Se\n0.953102 0.862363 0.828227 Se\n0.098503 0.392486 0.514453 Se\n0.612957 0.892486 0.485547 Se\n', u'potcar': u'Ga_d,Se', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_Ga2Se3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.81154892163\n_cell_length_b 6.76989541331\n_cell_length_c 6.89657798922\n_cell_angle_alpha 80.9524542903\n_cell_angle_beta 60.4070143037\n_cell_angle_gamma 71.4317492301\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga2Se3\n_chemical_formula_sum 'Ga4 Se6'\n_cell_volume 262.145186958\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Ga Ga1 1 0.719274 0.505142 0.497747 0 . 1\n Ga Ga2 1 0.217022 0.005142 0.502253 0 . 1\n Ga Ga3 1 0.416057 0.500989 0.170114 0 . 1\n Ga Ga4 1 0.586171 0.000989 0.829886 0 . 1\n Se Se5 1 0.259621 0.886619 0.155944 0 . 1\n Se Se6 1 0.415565 0.386619 0.844056 0 . 1\n Se Se7 1 0.781329 0.362363 0.171773 0 . 1\n Se Se8 1 0.953102 0.862363 0.828227 0 . 1\n Se Se9 1 0.098503 0.392486 0.514453 0 . 1\n Se Se10 1 0.612957 0.892486 0.485547 0 . 1\n \n"}
|
Ga4 Se6
1.0
5.913431 0.019626 3.380554
1.855470 6.423673 1.060724
-0.019571 0.009813 6.896543
Ga Se
4 6
direct
0.719274 0.505142 0.497747 Ga
0.217022 0.005142 0.502253 Ga
0.416057 0.500989 0.170114 Ga
0.586171 0.000989 0.829886 Ga
0.259621 0.886619 0.155944 Se
0.415565 0.386619 0.844056 Se
0.781329 0.362363 0.171773 Se
0.953102 0.862363 0.828227 Se
0.098503 0.392486 0.514453 Se
0.612957 0.892486 0.485547 Se
|
[[7.76244988, 0.21203678, 0.03196762], [0.21358062, 8.38988093, 0.12235729999999999], [0.032121699999999996, 0.12054107, 7.72452381]]
|
[[11.13199958, 0.90359888, -0.08993069000000001], [0.9051427200000001, 13.704556629999999, 0.52115423], [-0.08977660999999901, 0.519338, 11.24245902]]
| 2.82
| 7.96
| 12.03
| 1.080266
| false
|
mp-8484
|
ZnO2
| 12
| 205
| 121.826762
|
Full Formula (Zn4 O8)
Reduced Formula: ZnO2
abc : 4.957327 4.957327 4.957327
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Zn 0 0.5 0.5
1 Zn 0.5 0.5 0
2 Zn 0.5 0 0.5
3 Zn 0 0 0
4 O 0.412583 0.087417 0.912583
5 O 0.087417 0.912583 0.412583
6 O 0.912583 0.412583 0.087417
7 O 0.587417 0.587417 0.587417
8 O 0.412583 0.412583 0.412583
9 O 0.087417 0.587417 0.912583
10 O 0.912583 0.087417 0.587417
11 O 0.587417 0.912583 0.087417
| 2.13
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_ZnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95732651
_cell_length_b 4.95732651
_cell_length_c 4.95732651
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO2
_chemical_formula_sum 'Zn4 O8'
_cell_volume 121.826725942
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
O O1 1 0.412583 0.087417 0.912583 0 . 1
O O2 1 0.087417 0.912583 0.412583 0 . 1
O O3 1 0.912583 0.412583 0.087417 0 . 1
O O4 1 0.587417 0.587417 0.587417 0 . 1
O O5 1 0.412583 0.412583 0.412583 0 . 1
O O6 1 0.087417 0.587417 0.912583 0 . 1
O O7 1 0.912583 0.087417 0.587417 0 . 1
O O8 1 0.587417 0.912583 0.087417 0 . 1
Zn Zn9 1 0.000000 0.500000 0.500000 0 . 1
Zn Zn10 1 0.500000 0.500000 0.000000 0 . 1
Zn Zn11 1 0.500000 0.000000 0.500000 0 . 1
Zn Zn12 1 0.000000 0.000000 0.000000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 205, u'material_id': u'mp-8484', u'point_group': u'm-3', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'ZnO2', u'poscar': u'Zn4 O8\n1.0\n4.957327 0.000000 0.000000\n0.000000 4.957327 0.000000\n0.000000 0.000000 4.957327\nZn O\n4 8\ndirect\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.412583 0.087417 0.912583 O\n0.087417 0.912583 0.412583 O\n0.912583 0.412583 0.087417 O\n0.587417 0.587417 0.587417 O\n0.412583 0.412583 0.412583 O\n0.087417 0.587417 0.912583 O\n0.912583 0.087417 0.587417 O\n0.587417 0.912583 0.087417 O\n', u'potcar': u'Zn,O', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_ZnO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.95732651\n_cell_length_b 4.95732651\n_cell_length_c 4.95732651\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnO2\n_chemical_formula_sum 'Zn4 O8'\n_cell_volume 121.826725942\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n O O1 1 0.412583 0.087417 0.912583 0 . 1\n O O2 1 0.087417 0.912583 0.412583 0 . 1\n O O3 1 0.912583 0.412583 0.087417 0 . 1\n O O4 1 0.587417 0.587417 0.587417 0 . 1\n O O5 1 0.412583 0.412583 0.412583 0 . 1\n O O6 1 0.087417 0.587417 0.912583 0 . 1\n O O7 1 0.912583 0.087417 0.587417 0 . 1\n O O8 1 0.587417 0.912583 0.087417 0 . 1\n Zn Zn9 1 0.000000 0.500000 0.500000 0 . 1\n Zn Zn10 1 0.500000 0.500000 0.000000 0 . 1\n Zn Zn11 1 0.500000 0.000000 0.500000 0 . 1\n Zn Zn12 1 0.000000 0.000000 0.000000 0 . 1\n \n"}
|
Zn4 O8
1.0
4.957327 0.000000 0.000000
0.000000 4.957327 0.000000
0.000000 0.000000 4.957327
Zn O
4 8
direct
0.000000 0.500000 0.500000 Zn
0.500000 0.500000 0.000000 Zn
0.500000 0.000000 0.500000 Zn
0.000000 0.000000 0.000000 Zn
0.412583 0.087417 0.912583 O
0.087417 0.912583 0.412583 O
0.912583 0.412583 0.087417 O
0.587417 0.587417 0.587417 O
0.412583 0.412583 0.412583 O
0.087417 0.587417 0.912583 O
0.912583 0.087417 0.587417 O
0.587417 0.912583 0.087417 O
|
[[4.18153859, -0.00079787, 0.0016678700000000001], [-0.0031949400000000003, 4.18343994, -0.0041605], [0.00073382, -0.00116774, 4.17823805]]
|
[[10.79440518, -0.02638265, 0.00361387], [-0.02877972, 10.79730317, 0.013187899999999001], [0.0026798200000000003, 0.01618066, 10.79489429]]
| 2.04
| 4.18
| 10.8
| 1.033424
| false
|
mp-871
|
FeSi
| 8
| 198
| 88.133364
|
Full Formula (Fe4 Si4)
Reduced Formula: FeSi
abc : 4.450206 4.450206 4.450206
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Fe 0.863695 0.636305 0.363695
1 Fe 0.636305 0.363695 0.863695
2 Fe 0.363695 0.863695 0.636305
3 Fe 0.136305 0.136305 0.136305
4 Si 0.159199 0.340801 0.659199
5 Si 0.340801 0.659199 0.159199
6 Si 0.659199 0.159199 0.340801
7 Si 0.840801 0.840801 0.840801
| 0.18
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_FeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.4502061
_cell_length_b 4.4502061
_cell_length_c 4.4502061
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSi
_chemical_formula_sum 'Fe4 Si4'
_cell_volume 88.1333694528
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Si Si1 1 0.159199 0.340801 0.659199 0 . 1
Si Si2 1 0.340801 0.659199 0.159199 0 . 1
Si Si3 1 0.659199 0.159199 0.340801 0 . 1
Si Si4 1 0.840801 0.840801 0.840801 0 . 1
Fe Fe5 1 0.863695 0.636305 0.363695 0 . 1
Fe Fe6 1 0.636305 0.363695 0.863695 0 . 1
Fe Fe7 1 0.363695 0.863695 0.636305 0 . 1
Fe Fe8 1 0.136305 0.136305 0.136305 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*5 4*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 198, u'material_id': u'mp-871', u'point_group': u'23', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'FeSi', u'poscar': u'Fe4 Si4\n1.0\n4.450206 0.000000 0.000000\n0.000000 4.450206 0.000000\n0.000000 0.000000 4.450206\nFe Si\n4 4\ndirect\n0.863695 0.636305 0.363695 Fe\n0.636305 0.363695 0.863695 Fe\n0.363695 0.863695 0.636305 Fe\n0.136305 0.136305 0.136305 Fe\n0.159199 0.340801 0.659199 Si\n0.340801 0.659199 0.159199 Si\n0.659199 0.159199 0.340801 Si\n0.840801 0.840801 0.840801 Si\n', u'potcar': u'Fe_pv,Si', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_FeSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4502061\n_cell_length_b 4.4502061\n_cell_length_c 4.4502061\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeSi\n_chemical_formula_sum 'Fe4 Si4'\n_cell_volume 88.1333694528\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Si Si1 1 0.159199 0.340801 0.659199 0 . 1\n Si Si2 1 0.340801 0.659199 0.159199 0 . 1\n Si Si3 1 0.659199 0.159199 0.340801 0 . 1\n Si Si4 1 0.840801 0.840801 0.840801 0 . 1\n Fe Fe5 1 0.863695 0.636305 0.363695 0 . 1\n Fe Fe6 1 0.636305 0.363695 0.863695 0 . 1\n Fe Fe7 1 0.363695 0.863695 0.636305 0 . 1\n Fe Fe8 1 0.136305 0.136305 0.136305 0 . 1\n \n"}
|
Fe4 Si4
1.0
4.450206 0.000000 0.000000
0.000000 4.450206 0.000000
0.000000 0.000000 4.450206
Fe Si
4 4
direct
0.863695 0.636305 0.363695 Fe
0.636305 0.363695 0.863695 Fe
0.363695 0.863695 0.636305 Fe
0.136305 0.136305 0.136305 Fe
0.159199 0.340801 0.659199 Si
0.340801 0.659199 0.159199 Si
0.659199 0.159199 0.340801 Si
0.840801 0.840801 0.840801 Si
|
[[90.78525877, 0.10418519999999999, -0.28076815], [-0.10432939000000001, 90.78363907, -0.05840403], [0.28103725, 0.06349694, 90.78676746]]
|
[[112.32728829, 0.27649762, -0.27614369], [0.06798303, 112.36144339, -0.06700691], [0.28566171, 0.05489406, 112.31839901999999]]
| 9.53
| 90.79
| 112.34
| 2.050534
| false
|
mp-559091
|
SiO2
| 12
| 182
| 195.322942
|
Full Formula (Si4 O8)
Reduced Formula: SiO2
abc : 5.112299 5.112298 8.629591
angles: 90.000000 90.000000 120.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.666667 0.333333 0.937217
1 Si 0.666667 0.333333 0.562783
2 Si 0.333333 0.666667 0.062783
3 Si 0.333333 0.666667 0.437217
4 O 0 0.420647 0
5 O 0.420647 0.420647 0.5
6 O 0.579353 0 0.5
7 O 0.579353 0.579353 0
8 O 1 0.579353 0.5
9 O 0.666667 0.333333 0.75
10 O 0.333333 0.666667 0.25
11 O 0.420647 0 0
| 5.44
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11229872
_cell_length_b 5.11229847469
_cell_length_c 8.62959079
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000001587
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si4 O8'
_cell_volume 195.32293925
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Si Si1 1 0.666667 0.333333 0.937217 0 . 1
Si Si2 1 0.666667 0.333333 0.562783 0 . 1
Si Si3 1 0.333333 0.666667 0.062783 0 . 1
Si Si4 1 0.333333 0.666667 0.437217 0 . 1
O O5 1 0.000000 0.420647 0.000000 0 . 1
O O6 1 0.420647 0.420647 0.500000 0 . 1
O O7 1 0.579353 0.000000 0.500000 0 . 1
O O8 1 0.579353 0.579353 0.000000 0 . 1
O O9 1 1.000000 0.579353 0.500000 0 . 1
O O10 1 0.666667 0.333333 0.750000 0 . 1
O O11 1 0.333333 0.666667 0.250000 0 . 1
O O12 1 0.420647 0.000000 0.000000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 182, u'material_id': u'mp-559091', u'point_group': u'622', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'SiO2', u'poscar': u'Si4 O8\n1.0\n5.112299 0.000000 0.000000\n-2.556149 4.427380 0.000000\n0.000000 0.000000 8.629591\nSi O\n4 8\ndirect\n0.666667 0.333333 0.937217 Si\n0.666667 0.333333 0.562783 Si\n0.333333 0.666667 0.062783 Si\n0.333333 0.666667 0.437217 Si\n0.000000 0.420647 0.000000 O\n0.420647 0.420647 0.500000 O\n0.579353 0.000000 0.500000 O\n0.579353 0.579353 0.000000 O\n1.000000 0.579353 0.500000 O\n0.666667 0.333333 0.750000 O\n0.333333 0.666667 0.250000 O\n0.420647 0.000000 0.000000 O\n', u'potcar': u'Si,O', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.11229872\n_cell_length_b 5.11229847469\n_cell_length_c 8.62959079\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.000001587\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si4 O8'\n_cell_volume 195.32293925\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Si Si1 1 0.666667 0.333333 0.937217 0 . 1\n Si Si2 1 0.666667 0.333333 0.562783 0 . 1\n Si Si3 1 0.333333 0.666667 0.062783 0 . 1\n Si Si4 1 0.333333 0.666667 0.437217 0 . 1\n O O5 1 0.000000 0.420647 0.000000 0 . 1\n O O6 1 0.420647 0.420647 0.500000 0 . 1\n O O7 1 0.579353 0.000000 0.500000 0 . 1\n O O8 1 0.579353 0.579353 0.000000 0 . 1\n O O9 1 1.000000 0.579353 0.500000 0 . 1\n O O10 1 0.666667 0.333333 0.750000 0 . 1\n O O11 1 0.333333 0.666667 0.250000 0 . 1\n O O12 1 0.420647 0.000000 0.000000 0 . 1\n \n"}
|
Si4 O8
1.0
5.112299 0.000000 0.000000
-2.556149 4.427380 0.000000
0.000000 0.000000 8.629591
Si O
4 8
direct
0.666667 0.333333 0.937217 Si
0.666667 0.333333 0.562783 Si
0.333333 0.666667 0.062783 Si
0.333333 0.666667 0.437217 Si
0.000000 0.420647 0.000000 O
0.420647 0.420647 0.500000 O
0.579353 0.000000 0.500000 O
0.579353 0.579353 0.000000 O
1.000000 0.579353 0.500000 O
0.666667 0.333333 0.750000 O
0.333333 0.666667 0.250000 O
0.420647 0.000000 0.000000 O
|
[[2.14108024, -0.00025281, -0.00416931], [0.00023737, 2.14104125, -0.0011433300000000001], [0.00412119, 0.0012423900000000001, 2.15780722]]
|
[[3.78352896, -0.00027628, -0.014218370000000001], [0.00021390000000000002, 3.78250584, -0.00459199], [-0.00592787, -0.00220627, 3.96122013]]
| 1.47
| 2.15
| 3.84
| 0.584331
| true
|
mp-2030
|
RuS2
| 12
| 205
| 180.920258
|
Full Formula (Ru4 S8)
Reduced Formula: RuS2
abc : 5.655822 5.655822 5.655822
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Ru 0 0.5 0.5
1 Ru 0.5 0.5 0
2 Ru 0.5 0 0.5
3 Ru 0 0 0
4 S 0.387199 0.112801 0.887199
5 S 0.112801 0.887199 0.387199
6 S 0.887199 0.387199 0.112801
7 S 0.612801 0.612801 0.612801
8 S 0.387199 0.387199 0.387199
9 S 0.112801 0.612801 0.887199
10 S 0.887199 0.112801 0.612801
11 S 0.612801 0.887199 0.112801
| 0.67
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_RuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65582249
_cell_length_b 5.65582249
_cell_length_c 5.65582249
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural RuS2
_chemical_formula_sum 'Ru4 S8'
_cell_volume 180.920305137
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
S S1 1 0.387199 0.112801 0.887199 0 . 1
S S2 1 0.112801 0.887199 0.387199 0 . 1
S S3 1 0.887199 0.387199 0.112801 0 . 1
S S4 1 0.612801 0.612801 0.612801 0 . 1
S S5 1 0.387199 0.387199 0.387199 0 . 1
S S6 1 0.112801 0.612801 0.887199 0 . 1
S S7 1 0.887199 0.112801 0.612801 0 . 1
S S8 1 0.612801 0.887199 0.112801 0 . 1
Ru Ru9 1 0.000000 0.500000 0.500000 0 . 1
Ru Ru10 1 0.500000 0.500000 0.000000 0 . 1
Ru Ru11 1 0.500000 0.000000 0.500000 0 . 1
Ru Ru12 1 0.000000 0.000000 0.000000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 205, u'material_id': u'mp-2030', u'point_group': u'm-3', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'RuS2', u'poscar': u'Ru4 S8\n1.0\n5.655822 0.000000 0.000000\n0.000000 5.655822 0.000000\n0.000000 0.000000 5.655822\nRu S\n4 8\ndirect\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.387199 0.112801 0.887199 S\n0.112801 0.887199 0.387199 S\n0.887199 0.387199 0.112801 S\n0.612801 0.612801 0.612801 S\n0.387199 0.387199 0.387199 S\n0.112801 0.612801 0.887199 S\n0.887199 0.112801 0.612801 S\n0.612801 0.887199 0.112801 S\n', u'potcar': u'Ru_pv,S', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_RuS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.65582249\n_cell_length_b 5.65582249\n_cell_length_c 5.65582249\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RuS2\n_chemical_formula_sum 'Ru4 S8'\n_cell_volume 180.920305137\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n S S1 1 0.387199 0.112801 0.887199 0 . 1\n S S2 1 0.112801 0.887199 0.387199 0 . 1\n S S3 1 0.887199 0.387199 0.112801 0 . 1\n S S4 1 0.612801 0.612801 0.612801 0 . 1\n S S5 1 0.387199 0.387199 0.387199 0 . 1\n S S6 1 0.112801 0.612801 0.887199 0 . 1\n S S7 1 0.887199 0.112801 0.612801 0 . 1\n S S8 1 0.612801 0.887199 0.112801 0 . 1\n Ru Ru9 1 0.000000 0.500000 0.500000 0 . 1\n Ru Ru10 1 0.500000 0.500000 0.000000 0 . 1\n Ru Ru11 1 0.500000 0.000000 0.500000 0 . 1\n Ru Ru12 1 0.000000 0.000000 0.000000 0 . 1\n \n"}
|
Ru4 S8
1.0
5.655822 0.000000 0.000000
0.000000 5.655822 0.000000
0.000000 0.000000 5.655822
Ru S
4 8
direct
0.000000 0.500000 0.500000 Ru
0.500000 0.500000 0.000000 Ru
0.500000 0.000000 0.500000 Ru
0.000000 0.000000 0.000000 Ru
0.387199 0.112801 0.887199 S
0.112801 0.887199 0.387199 S
0.887199 0.387199 0.112801 S
0.612801 0.612801 0.612801 S
0.387199 0.387199 0.387199 S
0.112801 0.612801 0.887199 S
0.887199 0.112801 0.612801 S
0.612801 0.887199 0.112801 S
|
[[16.68694359, 3.943000000000001e-05, 0.00011426000000000001], [5.0350000000000004e-05, 16.68664661, 0.00011003], [0.00012019, 0.00011917, 16.68689546]]
|
[[20.695467049999998, -0.00018964, 0.00017597], [-0.00017872, 20.69471874, -0.00037189], [0.0001819, -0.00036275, 20.69449379]]
| 4.08
| 16.69
| 20.69
| 1.31576
| false
|
mp-20066
|
CO2
| 12
| 205
| 195.38451
|
Full Formula (C4 O8)
Reduced Formula: CO2
abc : 5.802699 5.802699 5.802699
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 C 0 0 0
1 C 0.5 0 0.5
2 C 0.5 0.5 0
3 C 0 0.5 0.5
4 O 0.116934 0.116934 0.116934
5 O 0.383066 0.883066 0.616934
6 O 0.616934 0.383066 0.883066
7 O 0.883066 0.616934 0.383066
8 O 0.883066 0.883066 0.883066
9 O 0.616934 0.116934 0.383066
10 O 0.383066 0.616934 0.116934
11 O 0.116934 0.383066 0.616934
| 6.63
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_CO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80269872
_cell_length_b 5.80269872
_cell_length_c 5.80269872
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural CO2
_chemical_formula_sum 'C4 O8'
_cell_volume 195.384481568
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
C C1 1 0.000000 0.000000 0.000000 0 . 1
C C2 1 0.500000 0.000000 0.500000 0 . 1
C C3 1 0.500000 0.500000 0.000000 0 . 1
C C4 1 0.000000 0.500000 0.500000 0 . 1
O O5 1 0.116934 0.116934 0.116934 0 . 1
O O6 1 0.383066 0.883066 0.616934 0 . 1
O O7 1 0.616934 0.383066 0.883066 0 . 1
O O8 1 0.883066 0.616934 0.383066 0 . 1
O O9 1 0.883066 0.883066 0.883066 0 . 1
O O10 1 0.616934 0.116934 0.383066 0 . 1
O O11 1 0.383066 0.616934 0.116934 0 . 1
O O12 1 0.116934 0.383066 0.616934 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 205, u'material_id': u'mp-20066', u'point_group': u'm-3', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'CO2', u'poscar': u'C4 O8\n1.0\n5.802699 0.000000 0.000000\n0.000000 5.802699 0.000000\n0.000000 0.000000 5.802699\nC O\n4 8\ndirect\n0.000000 0.000000 0.000000 C\n0.500000 0.000000 0.500000 C\n0.500000 0.500000 0.000000 C\n0.000000 0.500000 0.500000 C\n0.116934 0.116934 0.116934 O\n0.383066 0.883066 0.616934 O\n0.616934 0.383066 0.883066 O\n0.883066 0.616934 0.383066 O\n0.883066 0.883066 0.883066 O\n0.616934 0.116934 0.383066 O\n0.383066 0.616934 0.116934 O\n0.116934 0.383066 0.616934 O\n', u'potcar': u'C,O', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_CO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.80269872\n_cell_length_b 5.80269872\n_cell_length_c 5.80269872\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CO2\n_chemical_formula_sum 'C4 O8'\n_cell_volume 195.384481568\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n C C1 1 0.000000 0.000000 0.000000 0 . 1\n C C2 1 0.500000 0.000000 0.500000 0 . 1\n C C3 1 0.500000 0.500000 0.000000 0 . 1\n C C4 1 0.000000 0.500000 0.500000 0 . 1\n O O5 1 0.116934 0.116934 0.116934 0 . 1\n O O6 1 0.383066 0.883066 0.616934 0 . 1\n O O7 1 0.616934 0.383066 0.883066 0 . 1\n O O8 1 0.883066 0.616934 0.383066 0 . 1\n O O9 1 0.883066 0.883066 0.883066 0 . 1\n O O10 1 0.616934 0.116934 0.383066 0 . 1\n O O11 1 0.383066 0.616934 0.116934 0 . 1\n O O12 1 0.116934 0.383066 0.616934 0 . 1\n \n"}
|
C4 O8
1.0
5.802699 0.000000 0.000000
0.000000 5.802699 0.000000
0.000000 0.000000 5.802699
C O
4 8
direct
0.000000 0.000000 0.000000 C
0.500000 0.000000 0.500000 C
0.500000 0.500000 0.000000 C
0.000000 0.500000 0.500000 C
0.116934 0.116934 0.116934 O
0.383066 0.883066 0.616934 O
0.616934 0.383066 0.883066 O
0.883066 0.616934 0.383066 O
0.883066 0.883066 0.883066 O
0.616934 0.116934 0.383066 O
0.383066 0.616934 0.116934 O
0.116934 0.383066 0.616934 O
|
[[1.86595909, -0.00038646, 0.0005901], [0.00027445000000000003, 1.8646551599999999, -0.00037041], [-5.6750000000000004e-05, 0.00035832, 1.8647470099999999]]
|
[[2.07831885, -0.00051398, 0.0006923400000000001], [0.00014692999999900002, 2.07666302, -0.00059662], [4.549000000000001e-05, 0.00013211, 2.07750629]]
| 1.37
| 1.87
| 2.08
| 0.318063
| false
|
mp-468
|
AlF3
| 8
| 167
| 92.31022
|
Full Formula (Al2 F6)
Reduced Formula: AlF3
abc : 5.112226 5.112226 5.112226
angles: 58.995666 58.995672 58.995675
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Al 0.5 0.5 0.5
1 Al 0 0 0
2 F 0.685778 0.249999 0.814221
3 F 0.249999 0.814221 0.685778
4 F 0.185779 0.314222 0.750001
5 F 0.750001 0.185779 0.314222
6 F 0.314222 0.750001 0.185779
7 F 0.814221 0.685778 0.249999
| 7.6
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_AlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11222586324
_cell_length_b 5.11222586311
_cell_length_c 5.11222586585
_cell_angle_alpha 58.9956696533
_cell_angle_beta 58.9956695745
_cell_angle_gamma 58.9956695746
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlF3
_chemical_formula_sum 'Al2 F6'
_cell_volume 92.3102117423
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
F F1 1 0.685778 0.249999 0.814221 0 . 1
F F2 1 0.249999 0.814221 0.685778 0 . 1
F F3 1 0.185779 0.314222 0.750001 0 . 1
F F4 1 0.750001 0.185779 0.314222 0 . 1
F F5 1 0.314222 0.750001 0.185779 0 . 1
F F6 1 0.814221 0.685778 0.249999 0 . 1
Al Al7 1 0.500000 0.500000 0.500000 0 . 1
Al Al8 1 0.000000 0.000000 0.000000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 167, u'material_id': u'mp-468', u'point_group': u'-3m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'AlF3', u'poscar': u'Al2 F6\n1.0\n4.373324 -0.011528 2.647406\n1.486465 4.112970 2.647406\n-0.016470 -0.011527 5.112186\nAl F\n2 6\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.685778 0.249999 0.814221 F\n0.249999 0.814221 0.685778 F\n0.185779 0.314222 0.750001 F\n0.750001 0.185779 0.314222 F\n0.314222 0.750001 0.185779 F\n0.814221 0.685778 0.249999 F\n', u'potcar': u'Al,F', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_AlF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.11222586324\n_cell_length_b 5.11222586311\n_cell_length_c 5.11222586585\n_cell_angle_alpha 58.9956696533\n_cell_angle_beta 58.9956695745\n_cell_angle_gamma 58.9956695746\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlF3\n_chemical_formula_sum 'Al2 F6'\n_cell_volume 92.3102117423\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n F F1 1 0.685778 0.249999 0.814221 0 . 1\n F F2 1 0.249999 0.814221 0.685778 0 . 1\n F F3 1 0.185779 0.314222 0.750001 0 . 1\n F F4 1 0.750001 0.185779 0.314222 0 . 1\n F F5 1 0.314222 0.750001 0.185779 0 . 1\n F F6 1 0.814221 0.685778 0.249999 0 . 1\n Al Al7 1 0.500000 0.500000 0.500000 0 . 1\n Al Al8 1 0.000000 0.000000 0.000000 0 . 1\n \n"}
|
Al2 F6
1.0
4.373324 -0.011528 2.647406
1.486465 4.112970 2.647406
-0.016470 -0.011527 5.112186
Al F
2 6
direct
0.500000 0.500000 0.500000 Al
0.000000 0.000000 0.000000 Al
0.685778 0.249999 0.814221 F
0.249999 0.814221 0.685778 F
0.185779 0.314222 0.750001 F
0.750001 0.185779 0.314222 F
0.314222 0.750001 0.185779 F
0.814221 0.685778 0.249999 F
|
[[1.94254976, 0.00046794, 0.00114681], [0.00045224, 1.94216596, 0.00080224], [0.0011118200000000001, 0.0007913600000000001, 1.94401242]]
|
[[4.967866519999999, 0.02493718, 0.06317293], [0.02492148, 4.94932235, 0.04408091], [0.06313794, 0.044070029999999004, 5.05670299]]
| 1.39
| 1.94
| 4.99
| 0.698101
| false
|
mp-23297
|
BrF3
| 8
| 36
| 141.375171
|
Full Formula (Br2 F6)
Reduced Formula: BrF3
abc : 4.870299 4.870299 6.228833
angles: 90.000000 90.000000 106.887868
Sites (8)
# SP a b c
--- ---- -------- -------- ---------
0 Br 0.839809 0.160191 0.257768
1 Br 0.160191 0.839809 0.757768
2 F 0.067628 0.932372 0.090806
3 F 0.932372 0.067628 0.590806
4 F 0.262362 0.737638 0.498897
5 F 0.737638 0.262362 -0.001103
6 F 0.370132 0.629868 0.882529
7 F 0.629868 0.370132 0.382529
| 2.16
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_BrF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87029859433
_cell_length_b 4.87029859952
_cell_length_c 6.22883341
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 106.887869759
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural BrF3
_chemical_formula_sum 'Br2 F6'
_cell_volume 141.375173179
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
F F1 1 0.067628 0.932372 0.090806 0 . 1
F F2 1 0.932372 0.067628 0.590806 0 . 1
F F3 1 0.262362 0.737638 0.498897 0 . 1
F F4 1 0.737638 0.262362 -0.001103 0 . 1
F F5 1 0.370132 0.629868 0.882529 0 . 1
F F6 1 0.629868 0.370132 0.382529 0 . 1
Br Br7 1 0.839809 0.160191 0.257768 0 . 1
Br Br8 1 0.160191 0.839809 0.757768 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 36, u'material_id': u'mp-23297', u'point_group': u'mm2', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'BrF3', u'poscar': u'Br2 F6\n1.0\n4.870069 0.047304 0.000000\n-1.460017 4.646306 0.000000\n0.000000 0.000000 6.228833\nBr F\n2 6\ndirect\n0.839809 0.160191 0.257768 Br\n0.160191 0.839809 0.757768 Br\n0.067628 0.932372 0.090806 F\n0.932372 0.067628 0.590806 F\n0.262362 0.737638 0.498897 F\n0.737638 0.262362 -0.001103 F\n0.370132 0.629868 0.882529 F\n0.629868 0.370132 0.382529 F\n', u'potcar': u'Br,F', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_BrF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87029859433\n_cell_length_b 4.87029859952\n_cell_length_c 6.22883341\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 106.887869759\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BrF3\n_chemical_formula_sum 'Br2 F6'\n_cell_volume 141.375173179\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n F F1 1 0.067628 0.932372 0.090806 0 . 1\n F F2 1 0.932372 0.067628 0.590806 0 . 1\n F F3 1 0.262362 0.737638 0.498897 0 . 1\n F F4 1 0.737638 0.262362 -0.001103 0 . 1\n F F5 1 0.370132 0.629868 0.882529 0 . 1\n F F6 1 0.629868 0.370132 0.382529 0 . 1\n Br Br7 1 0.839809 0.160191 0.257768 0 . 1\n Br Br8 1 0.160191 0.839809 0.757768 0 . 1\n \n"}
|
Br2 F6
1.0
4.870069 0.047304 0.000000
-1.460017 4.646306 0.000000
0.000000 0.000000 6.228833
Br F
2 6
direct
0.839809 0.160191 0.257768 Br
0.160191 0.839809 0.757768 Br
0.067628 0.932372 0.090806 F
0.932372 0.067628 0.590806 F
0.262362 0.737638 0.498897 F
0.737638 0.262362 -0.001103 F
0.370132 0.629868 0.882529 F
0.629868 0.370132 0.382529 F
|
[[2.5467906300000003, -0.5270045800000001, 0.00190888], [-0.52701402, 2.20430408, -0.00164623], [-0.00190287, 0.00164772, 3.43597505]]
|
[[4.38512637, -1.56902987, 0.00974599], [-1.56903931, 3.36413202, -0.00840687], [0.005934239999999, -0.00511292, 19.16375472]]
| 1.65
| 2.73
| 8.97
| 0.952792
| false
|
mp-1771
|
NO2
| 12
| 14
| 185.006053
|
Full Formula (N4 O8)
Reduced Formula: NO2
abc : 4.951068 6.196458 6.717130
angles: 116.134949 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 N 0.996554 0.862299 0.021387
1 N 0.496554 0.637701 0.478613
2 N 0.003446 0.137701 0.978613
3 N 0.503446 0.362299 0.521387
4 O 0.813555 0.861211 0.138892
5 O 0.313555 0.638789 0.361108
6 O 0.186445 0.138789 0.861108
7 O 0.686445 0.361211 0.638892
8 O 0.176628 0.724803 0.925697
9 O 0.676628 0.775197 0.574303
10 O 0.823372 0.275197 0.074303
11 O 0.323372 0.224803 0.425697
| 2.69
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_NO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95106809
_cell_length_b 6.19645790043
_cell_length_c 6.71713023163
_cell_angle_alpha 116.134944196
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural NO2
_chemical_formula_sum 'N4 O8'
_cell_volume 185.006072605
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
N N1 1 0.996554 0.862299 0.021387 0 . 1
N N2 1 0.496554 0.637701 0.478613 0 . 1
N N3 1 0.003446 0.137701 0.978613 0 . 1
N N4 1 0.503446 0.362299 0.521387 0 . 1
O O5 1 0.813555 0.861211 0.138892 0 . 1
O O6 1 0.313555 0.638789 0.361108 0 . 1
O O7 1 0.186445 0.138789 0.861108 0 . 1
O O8 1 0.686445 0.361211 0.638892 0 . 1
O O9 1 0.176628 0.724803 0.925697 0 . 1
O O10 1 0.676628 0.775197 0.574303 0 . 1
O O11 1 0.823372 0.275197 0.074303 0 . 1
O O12 1 0.323372 0.224803 0.425697 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 14, u'material_id': u'mp-1771', u'point_group': u'2/m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'NO2', u'poscar': u'N4 O8\n1.0\n4.951068 0.000000 0.000000\n0.000000 5.560937 -2.733509\n0.000000 0.004892 6.717128\nN O\n4 8\ndirect\n0.996554 0.862299 0.021387 N\n0.496554 0.637701 0.478613 N\n0.003446 0.137701 0.978613 N\n0.503446 0.362299 0.521387 N\n0.813555 0.861211 0.138892 O\n0.313555 0.638789 0.361108 O\n0.186445 0.138789 0.861108 O\n0.686445 0.361211 0.638892 O\n0.176628 0.724803 0.925697 O\n0.676628 0.775197 0.574303 O\n0.823372 0.275197 0.074303 O\n0.323372 0.224803 0.425697 O\n', u'potcar': u'N,O', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_NO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.95106809\n_cell_length_b 6.19645790043\n_cell_length_c 6.71713023163\n_cell_angle_alpha 116.134944196\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NO2\n_chemical_formula_sum 'N4 O8'\n_cell_volume 185.006072605\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n N N1 1 0.996554 0.862299 0.021387 0 . 1\n N N2 1 0.496554 0.637701 0.478613 0 . 1\n N N3 1 0.003446 0.137701 0.978613 0 . 1\n N N4 1 0.503446 0.362299 0.521387 0 . 1\n O O5 1 0.813555 0.861211 0.138892 0 . 1\n O O6 1 0.313555 0.638789 0.361108 0 . 1\n O O7 1 0.186445 0.138789 0.861108 0 . 1\n O O8 1 0.686445 0.361211 0.638892 0 . 1\n O O9 1 0.176628 0.724803 0.925697 0 . 1\n O O10 1 0.676628 0.775197 0.574303 0 . 1\n O O11 1 0.823372 0.275197 0.074303 0 . 1\n O O12 1 0.323372 0.224803 0.425697 0 . 1\n \n"}
|
N4 O8
1.0
4.951068 0.000000 0.000000
0.000000 5.560937 -2.733509
0.000000 0.004892 6.717128
N O
4 8
direct
0.996554 0.862299 0.021387 N
0.496554 0.637701 0.478613 N
0.003446 0.137701 0.978613 N
0.503446 0.362299 0.521387 N
0.813555 0.861211 0.138892 O
0.313555 0.638789 0.361108 O
0.186445 0.138789 0.861108 O
0.686445 0.361211 0.638892 O
0.176628 0.724803 0.925697 O
0.676628 0.775197 0.574303 O
0.823372 0.275197 0.074303 O
0.323372 0.224803 0.425697 O
|
[[2.11571723, 0.0005695300000000001, -0.00017149], [-0.0001663, 2.44805294, -0.35038618], [0.00076168, -0.35038177, 2.12115227]]
|
[[2.32192682, 0.0006146999999990001, 0.00057913], [-0.00012113, 3.0005631, -0.55212607], [0.0015122999999999998, -0.55212166, 2.42210005]]
| 1.49
| 2.23
| 2.58
| 0.41162
| false
|
mp-19326
|
MnO2
| 12
| 62
| 128.018072
|
Full Formula (Mn4 O8)
Reduced Formula: MnO2
abc : 2.932471 4.646356 9.395612
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Mn 0.25 0.464912 0.635133
1 Mn 0.749999 0.535088 0.364867
2 Mn 0.749999 0.964914 0.864867
3 Mn 0.25 0.035087 0.135133
4 O 0.25 0.159758 0.775653
5 O 0.749999 0.840242 0.224348
6 O 0.749999 0.659757 0.724348
7 O 0.25 0.340243 0.275652
8 O 0.25 0.786012 0.968801
9 O 0.749999 0.213988 0.031199
10 O 0.25 0.713989 0.468801
11 O 0.749999 0.286011 0.531199
| 1
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_MnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93247079
_cell_length_b 4.64635562
_cell_length_c 9.39561218
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnO2
_chemical_formula_sum 'Mn4 O8'
_cell_volume 128.018054701
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
O O1 1 0.250000 0.159758 0.775653 0 . 1
O O2 1 0.749999 0.840242 0.224348 0 . 1
O O3 1 0.749999 0.659757 0.724348 0 . 1
O O4 1 0.250000 0.340243 0.275652 0 . 1
O O5 1 0.250000 0.786012 0.968801 0 . 1
O O6 1 0.749999 0.213988 0.031199 0 . 1
O O7 1 0.250000 0.713989 0.468801 0 . 1
O O8 1 0.749999 0.286011 0.531199 0 . 1
Mn Mn9 1 0.250000 0.464912 0.635133 0 . 1
Mn Mn10 1 0.749999 0.535088 0.364867 0 . 1
Mn Mn11 1 0.749999 0.964914 0.864867 0 . 1
Mn Mn12 1 0.250000 0.035087 0.135133 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 4*5 8*0.6\nLDAUL = 2 0\nLDAUJ = 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 3.9 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 62, u'material_id': u'mp-19326', u'point_group': u'mmm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'MnO2', u'poscar': u'Mn4 O8\n1.0\n2.932471 0.000000 0.000000\n0.000000 4.646356 0.000000\n0.000000 0.000000 9.395612\nMn O\n4 8\ndirect\n0.250000 0.464912 0.635133 Mn\n0.749999 0.535088 0.364867 Mn\n0.749999 0.964914 0.864867 Mn\n0.250000 0.035087 0.135133 Mn\n0.250000 0.159758 0.775653 O\n0.749999 0.840242 0.224348 O\n0.749999 0.659757 0.724348 O\n0.250000 0.340243 0.275652 O\n0.250000 0.786012 0.968801 O\n0.749999 0.213988 0.031199 O\n0.250000 0.713989 0.468801 O\n0.749999 0.286011 0.531199 O\n', u'potcar': u'Mn_pv,O', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_MnO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93247079\n_cell_length_b 4.64635562\n_cell_length_c 9.39561218\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnO2\n_chemical_formula_sum 'Mn4 O8'\n_cell_volume 128.018054701\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n O O1 1 0.250000 0.159758 0.775653 0 . 1\n O O2 1 0.749999 0.840242 0.224348 0 . 1\n O O3 1 0.749999 0.659757 0.724348 0 . 1\n O O4 1 0.250000 0.340243 0.275652 0 . 1\n O O5 1 0.250000 0.786012 0.968801 0 . 1\n O O6 1 0.749999 0.213988 0.031199 0 . 1\n O O7 1 0.250000 0.713989 0.468801 0 . 1\n O O8 1 0.749999 0.286011 0.531199 0 . 1\n Mn Mn9 1 0.250000 0.464912 0.635133 0 . 1\n Mn Mn10 1 0.749999 0.535088 0.364867 0 . 1\n Mn Mn11 1 0.749999 0.964914 0.864867 0 . 1\n Mn Mn12 1 0.250000 0.035087 0.135133 0 . 1\n \n"}
|
Mn4 O8
1.0
2.932471 0.000000 0.000000
0.000000 4.646356 0.000000
0.000000 0.000000 9.395612
Mn O
4 8
direct
0.250000 0.464912 0.635133 Mn
0.749999 0.535088 0.364867 Mn
0.749999 0.964914 0.864867 Mn
0.250000 0.035087 0.135133 Mn
0.250000 0.159758 0.775653 O
0.749999 0.840242 0.224348 O
0.749999 0.659757 0.724348 O
0.250000 0.340243 0.275652 O
0.250000 0.786012 0.968801 O
0.749999 0.213988 0.031199 O
0.250000 0.713989 0.468801 O
0.749999 0.286011 0.531199 O
|
[[11.35477176, -0.00018354, -0.00125082], [0.0004747, 6.76936206, -0.02278378], [0.00136136, 0.02216225, 12.28723753]]
|
[[18.756388, -0.0003046, -0.00617763], [0.00035364, 9.76505306, -0.0001488], [-0.0035654500000000004, 0.04479723, 23.42756]]
| 3.18
| 10.14
| 17.32
| 1.238548
| false
|
mp-556197
|
FeF3
| 8
| 167
| 109.798892
|
Full Formula (Fe2 F6)
Reduced Formula: FeF3
abc : 5.457386 5.457385 5.457385
angles: 58.052638 58.052649 58.052642
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Fe 0 0 0
1 Fe 0.5 0.5 0.5
2 F 0.75 0.340703 0.159297
3 F 0.340703 0.159297 0.75
4 F 0.25 0.659297 0.840703
5 F 0.159297 0.75 0.340703
6 F 0.840703 0.25 0.659297
7 F 0.659297 0.840703 0.25
| 3.11
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_FeF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45738580474
_cell_length_b 5.45738489996
_cell_length_c 5.4573851995
_cell_angle_alpha 58.0526387507
_cell_angle_beta 58.0526446946
_cell_angle_gamma 58.0526425937
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeF3
_chemical_formula_sum 'Fe2 F6'
_cell_volume 109.798893992
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Fe Fe1 1 0.000000 0.000000 0.000000 0 . 1
Fe Fe2 1 0.500000 0.500000 0.500000 0 . 1
F F3 1 0.750000 0.340703 0.159297 0 . 1
F F4 1 0.340703 0.159297 0.750000 0 . 1
F F5 1 0.250000 0.659297 0.840703 0 . 1
F F6 1 0.159297 0.750000 0.340703 0 . 1
F F7 1 0.840703 0.250000 0.659297 0 . 1
F F8 1 0.659297 0.840703 0.250000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 2*5 6*0.6\nLDAUL = 2 0\nLDAUJ = 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 5.3 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 167, u'material_id': u'mp-556197', u'point_group': u'-3m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'FeF3', u'poscar': u'Fe2 F6\n1.0\n4.631131 0.000461 2.887159\n1.602570 4.345012 2.887159\n0.000661 0.000461 5.457385\nFe F\n2 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.750000 0.340703 0.159297 F\n0.340703 0.159297 0.750000 F\n0.250000 0.659297 0.840703 F\n0.159297 0.750000 0.340703 F\n0.840703 0.250000 0.659297 F\n0.659297 0.840703 0.250000 F\n', u'potcar': u'Fe_pv,F', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_FeF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.45738580474\n_cell_length_b 5.45738489996\n_cell_length_c 5.4573851995\n_cell_angle_alpha 58.0526387507\n_cell_angle_beta 58.0526446946\n_cell_angle_gamma 58.0526425937\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeF3\n_chemical_formula_sum 'Fe2 F6'\n_cell_volume 109.798893992\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Fe Fe1 1 0.000000 0.000000 0.000000 0 . 1\n Fe Fe2 1 0.500000 0.500000 0.500000 0 . 1\n F F3 1 0.750000 0.340703 0.159297 0 . 1\n F F4 1 0.340703 0.159297 0.750000 0 . 1\n F F5 1 0.250000 0.659297 0.840703 0 . 1\n F F6 1 0.159297 0.750000 0.340703 0 . 1\n F F7 1 0.840703 0.250000 0.659297 0 . 1\n F F8 1 0.659297 0.840703 0.250000 0 . 1\n \n"}
|
Fe2 F6
1.0
4.631131 0.000461 2.887159
1.602570 4.345012 2.887159
0.000661 0.000461 5.457385
Fe F
2 6
direct
0.000000 0.000000 0.000000 Fe
0.500000 0.500000 0.500000 Fe
0.750000 0.340703 0.159297 F
0.340703 0.159297 0.750000 F
0.250000 0.659297 0.840703 F
0.159297 0.750000 0.340703 F
0.840703 0.250000 0.659297 F
0.659297 0.840703 0.250000 F
|
[[2.66310604, 0.00834164, 0.02129568], [0.00812819, 2.65724955, 0.01495206], [0.02136019, 0.01475766, 2.68997491]]
|
[[8.49850835, 0.12879423, 0.33094028000000003], [0.12858078, 8.40470935, 0.2311559], [0.33100479, 0.23096150000000001, 8.91191683]]
| 1.63
| 2.67
| 8.61
| 0.935003
| false
|
mp-1880
|
SbF3
| 8
| 40
| 140.216302
|
Full Formula (Sb2 F6)
Reduced Formula: SbF3
abc : 4.620419 4.620419 7.116117
angles: 90.000000 90.000000 112.634171
Sites (8)
# SP a b c
--- ---- -------- -------- -------
0 Sb 0.23007 0.793844 0.25
1 Sb 0.793844 0.23007 0.75
2 F 0.309141 0.402991 0.25
3 F 0.402991 0.309141 0.75
4 F 0.968276 0.574702 0.93801
5 F 0.574702 0.968276 0.06199
6 F 0.968276 0.574702 0.56199
7 F 0.574702 0.968276 0.43801
| 4.44
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_SbF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62041924833
_cell_length_b 4.62041925534
_cell_length_c 7.11611695
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 112.634180564
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbF3
_chemical_formula_sum 'Sb2 F6'
_cell_volume 140.216302803
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
F F1 1 0.309141 0.402991 0.250000 0 . 1
F F2 1 0.402991 0.309141 0.750000 0 . 1
F F3 1 0.968276 0.574702 0.938010 0 . 1
F F4 1 0.574702 0.968276 0.061990 0 . 1
F F5 1 0.968276 0.574702 0.561990 0 . 1
F F6 1 0.574702 0.968276 0.438010 0 . 1
Sb Sb7 1 0.230070 0.793844 0.250000 0 . 1
Sb Sb8 1 0.793844 0.230070 0.750000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 40, u'material_id': u'mp-1880', u'point_group': u'mm2', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'SbF3', u'poscar': u'Sb2 F6\n1.0\n4.620384 0.017979 0.000000\n-1.794730 4.257607 0.000000\n0.000000 0.000000 7.116117\nSb F\n2 6\ndirect\n0.230070 0.793844 0.250000 Sb\n0.793844 0.230070 0.750000 Sb\n0.309141 0.402991 0.250000 F\n0.402991 0.309141 0.750000 F\n0.968276 0.574702 0.938010 F\n0.574702 0.968276 0.061990 F\n0.968276 0.574702 0.561990 F\n0.574702 0.968276 0.438010 F\n', u'potcar': u'Sb,F', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_SbF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62041924833\n_cell_length_b 4.62041925534\n_cell_length_c 7.11611695\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 112.634180564\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbF3\n_chemical_formula_sum 'Sb2 F6'\n_cell_volume 140.216302803\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n F F1 1 0.309141 0.402991 0.250000 0 . 1\n F F2 1 0.402991 0.309141 0.750000 0 . 1\n F F3 1 0.968276 0.574702 0.938010 0 . 1\n F F4 1 0.574702 0.968276 0.061990 0 . 1\n F F5 1 0.968276 0.574702 0.561990 0 . 1\n F F6 1 0.574702 0.968276 0.438010 0 . 1\n Sb Sb7 1 0.230070 0.793844 0.250000 0 . 1\n Sb Sb8 1 0.793844 0.230070 0.750000 0 . 1\n \n"}
|
Sb2 F6
1.0
4.620384 0.017979 0.000000
-1.794730 4.257607 0.000000
0.000000 0.000000 7.116117
Sb F
2 6
direct
0.230070 0.793844 0.250000 Sb
0.793844 0.230070 0.750000 Sb
0.309141 0.402991 0.250000 F
0.402991 0.309141 0.750000 F
0.968276 0.574702 0.938010 F
0.574702 0.968276 0.061990 F
0.968276 0.574702 0.561990 F
0.574702 0.968276 0.438010 F
|
[[2.672716, 0.10141045, -0.00013841], [0.10096937, 2.7589473, -0.00047805], [0.00013597000000000001, 0.00048089, 3.06172286]]
|
[[5.71849092, 1.47085855, -0.00080222], [1.4704174700000001, 6.96873492, -0.00221344], [-0.00052784, -0.0012545, 15.746145819999999]]
| 1.68
| 2.83
| 9.48
| 0.976808
| false
|
mp-27871
|
RhBr3
| 8
| 12
| 230.82692
|
Full Formula (Rh2 Br6)
Reduced Formula: RhBr3
abc : 6.440461 6.440461 6.777505
angles: 99.202224 99.202227 119.944179
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Rh 0.83323 0.16677 0
1 Rh 0.16677 0.83323 1
2 Br 0.781154 0.781154 0.780495
3 Br 0.218846 0.218846 0.219505
4 Br 0.573681 0.928918 0.219121
5 Br 0.071082 0.426319 0.780879
6 Br 0.426319 0.071082 0.780879
7 Br 0.928918 0.573681 0.219121
| 1.26
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_RhBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44046115573
_cell_length_b 6.44046079082
_cell_length_c 6.77750508545
_cell_angle_alpha 99.2022303875
_cell_angle_beta 99.2022297048
_cell_angle_gamma 119.944171119
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural RhBr3
_chemical_formula_sum 'Rh2 Br6'
_cell_volume 230.826912672
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Rh Rh1 1 0.833230 0.166770 0.000000 0 . 1
Rh Rh2 1 0.166770 0.833230 1.000000 0 . 1
Br Br3 1 0.781154 0.781154 0.780495 0 . 1
Br Br4 1 0.218846 0.218846 0.219505 0 . 1
Br Br5 1 0.573681 0.928918 0.219121 0 . 1
Br Br6 1 0.071082 0.426319 0.780879 0 . 1
Br Br7 1 0.426319 0.071082 0.780879 0 . 1
Br Br8 1 0.928918 0.573681 0.219121 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 8*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 8, u'space_group': 12, u'material_id': u'mp-27871', u'point_group': u'2/m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'RhBr3', u'poscar': u'Rh2 Br6\n1.0\n6.352671 -0.002630 -1.059768\n-3.433802 5.344664 -1.059768\n0.031776 0.058156 6.777181\nRh Br\n2 6\ndirect\n0.833230 0.166770 0.000000 Rh\n0.166770 0.833230 1.000000 Rh\n0.781154 0.781154 0.780495 Br\n0.218846 0.218846 0.219505 Br\n0.573681 0.928918 0.219121 Br\n0.071082 0.426319 0.780879 Br\n0.426319 0.071082 0.780879 Br\n0.928918 0.573681 0.219121 Br\n', u'potcar': u'Rh_pv,Br', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_RhBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.44046115573\n_cell_length_b 6.44046079082\n_cell_length_c 6.77750508545\n_cell_angle_alpha 99.2022303875\n_cell_angle_beta 99.2022297048\n_cell_angle_gamma 119.944171119\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RhBr3\n_chemical_formula_sum 'Rh2 Br6'\n_cell_volume 230.826912672\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Rh Rh1 1 0.833230 0.166770 0.000000 0 . 1\n Rh Rh2 1 0.166770 0.833230 1.000000 0 . 1\n Br Br3 1 0.781154 0.781154 0.780495 0 . 1\n Br Br4 1 0.218846 0.218846 0.219505 0 . 1\n Br Br5 1 0.573681 0.928918 0.219121 0 . 1\n Br Br6 1 0.071082 0.426319 0.780879 0 . 1\n Br Br7 1 0.426319 0.071082 0.780879 0 . 1\n Br Br8 1 0.928918 0.573681 0.219121 0 . 1\n \n"}
|
Rh2 Br6
1.0
6.352671 -0.002630 -1.059768
-3.433802 5.344664 -1.059768
0.031776 0.058156 6.777181
Rh Br
2 6
direct
0.833230 0.166770 0.000000 Rh
0.166770 0.833230 1.000000 Rh
0.781154 0.781154 0.780495 Br
0.218846 0.218846 0.219505 Br
0.573681 0.928918 0.219121 Br
0.071082 0.426319 0.780879 Br
0.426319 0.071082 0.780879 Br
0.928918 0.573681 0.219121 Br
|
[[7.06330711, -0.13569928, -0.48934929], [-0.1356514, 6.8895474100000005, -0.89466607], [-0.48934406, -0.89467785, 4.4204396599999995]]
|
[[7.69226734, -0.13400172000000002, -0.5499673900000001], [-0.13395384000000002, 7.514256939999999, -1.00735492], [-0.54996216, -1.0073667, 4.6742483]]
| 2.47
| 6.12
| 6.63
| 0.821514
| false
|
mp-19399
|
Cr2O3
| 10
| 167
| 103.163278
|
Full Formula (Cr4 O6)
Reduced Formula: Cr2O3
abc : 5.453310 5.453310 5.453310
angles: 55.673452 55.673454 55.673457
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Cr 0.849715 0.849715 0.849715
1 Cr 0.650285 0.650285 0.650285
2 Cr 0.150285 0.150285 0.150285
3 Cr 0.349715 0.349715 0.349715
4 O 0.05089 0.75 0.44911
5 O 0.75 0.44911 0.05089
6 O 0.44911 0.05089 0.75
7 O 0.94911 0.25 0.55089
8 O 0.55089 0.94911 0.25
9 O 0.25 0.55089 0.94911
| 2.44
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Cr2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45330971845
_cell_length_b 5.45330971655
_cell_length_c 5.45330971516
_cell_angle_alpha 55.6734521846
_cell_angle_beta 55.6734521495
_cell_angle_gamma 55.6734521744
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2O3
_chemical_formula_sum 'Cr4 O6'
_cell_volume 103.163257166
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
O O1 1 0.050890 0.750000 0.449110 0 . 1
O O2 1 0.750000 0.449110 0.050890 0 . 1
O O3 1 0.449110 0.050890 0.750000 0 . 1
O O4 1 0.949110 0.250000 0.550890 0 . 1
O O5 1 0.550890 0.949110 0.250000 0 . 1
O O6 1 0.250000 0.550890 0.949110 0 . 1
Cr Cr7 1 0.849715 0.849715 0.849715 0 . 1
Cr Cr8 1 0.650285 0.650285 0.650285 0 . 1
Cr Cr9 1 0.150285 0.150285 0.150285 0 . 1
Cr Cr10 1 0.349715 0.349715 0.349715 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 4*5 6*0.6\nLDAUL = 2 0\nLDAUJ = 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 3.7 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 10, u'space_group': 167, u'material_id': u'mp-19399', u'point_group': u'-3m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'Cr2O3', u'poscar': u'Cr4 O6\n1.0\n4.488569 -0.018067 3.096936\n1.616215 4.187532 3.096936\n-0.026453 -0.018067 5.453216\nCr O\n4 6\ndirect\n0.849715 0.849715 0.849715 Cr\n0.650285 0.650285 0.650285 Cr\n0.150285 0.150285 0.150285 Cr\n0.349715 0.349715 0.349715 Cr\n0.050890 0.750000 0.449110 O\n0.750000 0.449110 0.050890 O\n0.449110 0.050890 0.750000 O\n0.949110 0.250000 0.550890 O\n0.550890 0.949110 0.250000 O\n0.250000 0.550890 0.949110 O\n', u'potcar': u'Cr_pv,O', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_Cr2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.45330971845\n_cell_length_b 5.45330971655\n_cell_length_c 5.45330971516\n_cell_angle_alpha 55.6734521846\n_cell_angle_beta 55.6734521495\n_cell_angle_gamma 55.6734521744\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr2O3\n_chemical_formula_sum 'Cr4 O6'\n_cell_volume 103.163257166\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n O O1 1 0.050890 0.750000 0.449110 0 . 1\n O O2 1 0.750000 0.449110 0.050890 0 . 1\n O O3 1 0.449110 0.050890 0.750000 0 . 1\n O O4 1 0.949110 0.250000 0.550890 0 . 1\n O O5 1 0.550890 0.949110 0.250000 0 . 1\n O O6 1 0.250000 0.550890 0.949110 0 . 1\n Cr Cr7 1 0.849715 0.849715 0.849715 0 . 1\n Cr Cr8 1 0.650285 0.650285 0.650285 0 . 1\n Cr Cr9 1 0.150285 0.150285 0.150285 0 . 1\n Cr Cr10 1 0.349715 0.349715 0.349715 0 . 1\n \n"}
|
Cr4 O6
1.0
4.488569 -0.018067 3.096936
1.616215 4.187532 3.096936
-0.026453 -0.018067 5.453216
Cr O
4 6
direct
0.849715 0.849715 0.849715 Cr
0.650285 0.650285 0.650285 Cr
0.150285 0.150285 0.150285 Cr
0.349715 0.349715 0.349715 Cr
0.050890 0.750000 0.449110 O
0.750000 0.449110 0.050890 O
0.449110 0.050890 0.750000 O
0.949110 0.250000 0.550890 O
0.550890 0.949110 0.250000 O
0.250000 0.550890 0.949110 O
|
[[6.28259551, 0.03312593, 0.09447381], [0.03422826, 6.2565232, 0.06375731], [0.09452239999999999, 0.06516261, 6.41458394]]
|
[[10.81707708, 0.22729682, 0.64035244], [0.22839915000000002, 10.63251742, 0.43225639], [0.64040103, 0.43366169, 11.69884975]]
| 2.51
| 6.32
| 11.05
| 1.043362
| false
|
mp-23739
|
SiH4
| 20
| 14
| 285.584256
|
Full Formula (Si4 H16)
Reduced Formula: SiH4
abc : 5.041148 7.658035 7.613529
angles: 103.680124 90.000000 90.000000
Sites (20)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.925553 0.864394 0.248986
1 Si 0.425553 0.635606 0.751014
2 Si 0.074447 0.135606 0.751014
3 Si 0.574447 0.364394 0.248986
4 H 0.062535 0.021413 0.205115
5 H 0.562535 0.478587 0.794885
6 H 0.937465 0.978587 0.794885
7 H 0.437465 0.521413 0.205115
8 H 0.572357 0.210301 0.087226
9 H 0.072357 0.289699 0.912774
10 H 0.427643 0.789699 0.912774
11 H 0.927643 0.710301 0.087226
12 H 0.853918 0.414073 0.303346
13 H 0.353918 0.085927 0.696654
14 H 0.146082 0.585927 0.696654
15 H 0.646082 0.914073 0.303346
16 H 0.433637 0.311761 0.400986
17 H 0.933637 0.188239 0.599014
18 H 0.566363 0.688239 0.599014
19 H 0.066363 0.811761 0.400986
| 6.56
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_SiH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04114828
_cell_length_b 7.65803465286
_cell_length_c 7.61352904717
_cell_angle_alpha 103.680120373
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiH4
_chemical_formula_sum 'Si4 H16'
_cell_volume 285.584265679
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
H H1 1 0.062535 0.021413 0.205115 0 . 1
H H2 1 0.562535 0.478587 0.794885 0 . 1
H H3 1 0.937465 0.978587 0.794885 0 . 1
H H4 1 0.437465 0.521413 0.205115 0 . 1
H H5 1 0.572357 0.210301 0.087226 0 . 1
H H6 1 0.072357 0.289699 0.912774 0 . 1
H H7 1 0.427643 0.789699 0.912774 0 . 1
H H8 1 0.927643 0.710301 0.087226 0 . 1
H H9 1 0.853918 0.414073 0.303346 0 . 1
H H10 1 0.353918 0.085927 0.696654 0 . 1
H H11 1 0.146082 0.585927 0.696654 0 . 1
H H12 1 0.646082 0.914073 0.303346 0 . 1
H H13 1 0.433637 0.311761 0.400986 0 . 1
H H14 1 0.933637 0.188239 0.599014 0 . 1
H H15 1 0.566363 0.688239 0.599014 0 . 1
H H16 1 0.066363 0.811761 0.400986 0 . 1
Si Si17 1 0.925553 0.864394 0.248986 0 . 1
Si Si18 1 0.425553 0.635606 0.751014 0 . 1
Si Si19 1 0.074447 0.135606 0.751014 0 . 1
Si Si20 1 0.574447 0.364394 0.248986 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 20*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 20, u'space_group': 14, u'material_id': u'mp-23739', u'point_group': u'2/m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'SiH4', u'poscar': u'Si4 H16\n1.0\n5.041148 0.000000 0.000000\n0.000000 7.433347 -1.841426\n0.000000 0.031011 7.613466\nSi H\n4 16\ndirect\n0.925553 0.864394 0.248986 Si\n0.425553 0.635606 0.751014 Si\n0.074447 0.135606 0.751014 Si\n0.574447 0.364394 0.248986 Si\n0.062535 0.021413 0.205115 H\n0.562535 0.478587 0.794885 H\n0.937465 0.978587 0.794885 H\n0.437465 0.521413 0.205115 H\n0.572357 0.210301 0.087226 H\n0.072357 0.289699 0.912774 H\n0.427643 0.789699 0.912774 H\n0.927643 0.710301 0.087226 H\n0.853918 0.414073 0.303346 H\n0.353918 0.085927 0.696654 H\n0.146082 0.585927 0.696654 H\n0.646082 0.914073 0.303346 H\n0.433637 0.311761 0.400986 H\n0.933637 0.188239 0.599014 H\n0.566363 0.688239 0.599014 H\n0.066363 0.811761 0.400986 H\n', u'potcar': u'Si,H', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_SiH4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04114828\n_cell_length_b 7.65803465286\n_cell_length_c 7.61352904717\n_cell_angle_alpha 103.680120373\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiH4\n_chemical_formula_sum 'Si4 H16'\n_cell_volume 285.584265679\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n H H1 1 0.062535 0.021413 0.205115 0 . 1\n H H2 1 0.562535 0.478587 0.794885 0 . 1\n H H3 1 0.937465 0.978587 0.794885 0 . 1\n H H4 1 0.437465 0.521413 0.205115 0 . 1\n H H5 1 0.572357 0.210301 0.087226 0 . 1\n H H6 1 0.072357 0.289699 0.912774 0 . 1\n H H7 1 0.427643 0.789699 0.912774 0 . 1\n H H8 1 0.927643 0.710301 0.087226 0 . 1\n H H9 1 0.853918 0.414073 0.303346 0 . 1\n H H10 1 0.353918 0.085927 0.696654 0 . 1\n H H11 1 0.146082 0.585927 0.696654 0 . 1\n H H12 1 0.646082 0.914073 0.303346 0 . 1\n H H13 1 0.433637 0.311761 0.400986 0 . 1\n H H14 1 0.933637 0.188239 0.599014 0 . 1\n H H15 1 0.566363 0.688239 0.599014 0 . 1\n H H16 1 0.066363 0.811761 0.400986 0 . 1\n Si Si17 1 0.925553 0.864394 0.248986 0 . 1\n Si Si18 1 0.425553 0.635606 0.751014 0 . 1\n Si Si19 1 0.074447 0.135606 0.751014 0 . 1\n Si Si20 1 0.574447 0.364394 0.248986 0 . 1\n \n"}
|
Si4 H16
1.0
5.041148 0.000000 0.000000
0.000000 7.433347 -1.841426
0.000000 0.031011 7.613466
Si H
4 16
direct
0.925553 0.864394 0.248986 Si
0.425553 0.635606 0.751014 Si
0.074447 0.135606 0.751014 Si
0.574447 0.364394 0.248986 Si
0.062535 0.021413 0.205115 H
0.562535 0.478587 0.794885 H
0.937465 0.978587 0.794885 H
0.437465 0.521413 0.205115 H
0.572357 0.210301 0.087226 H
0.072357 0.289699 0.912774 H
0.427643 0.789699 0.912774 H
0.927643 0.710301 0.087226 H
0.853918 0.414073 0.303346 H
0.353918 0.085927 0.696654 H
0.146082 0.585927 0.696654 H
0.646082 0.914073 0.303346 H
0.433637 0.311761 0.400986 H
0.933637 0.188239 0.599014 H
0.566363 0.688239 0.599014 H
0.066363 0.811761 0.400986 H
|
[[2.1808576, -4.195e-05, -0.00010256000000000001], [0.00016527, 2.22783247, 0.0269744], [4.108e-05, 0.02697881, 2.23712907]]
|
[[2.40541584, 0.00021433000000000002, -9.053e-05], [0.00042155000000000003, 2.49120547, 0.061636699999999996], [5.3110000000000005e-05, 0.06164111, 2.52715169]]
| 1.49
| 2.22
| 2.47
| 0.392697
| false
|
mp-1707
|
BaN6
| 14
| 11
| 237.79667
|
Full Formula (Ba2 N12)
Reduced Formula: BaN6
abc : 4.442183 5.527773 9.806525
angles: 99.063003 90.000000 90.000000
Sites (14)
# SP a b c
--- ---- ---- -------- --------
0 Ba 0.75 0.829355 0.781228
1 Ba 0.25 0.170645 0.218772
2 N 0.75 0.29191 0.661893
3 N 0.25 0.70809 0.338107
4 N 0.25 0.140862 0.903747
5 N 0.75 0.859138 0.096253
6 N 0.25 0.351048 0.889997
7 N 0.75 0.648952 0.110003
8 N 0.25 0.559844 0.878458
9 N 0.75 0.440156 0.121542
10 N 0.25 0.778847 0.583149
11 N 0.75 0.221153 0.416851
12 N 0.25 0.743549 0.460544
13 N 0.75 0.256451 0.539456
| 3.82
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_BaN6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44218281
_cell_length_b 5.52777312366
_cell_length_c 9.80652460693
_cell_angle_alpha 99.0630050272
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaN6
_chemical_formula_sum 'Ba2 N12'
_cell_volume 237.796675023
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
N N1 1 0.750000 0.291910 0.661893 0 . 1
N N2 1 0.250000 0.708090 0.338107 0 . 1
N N3 1 0.250000 0.140862 0.903747 0 . 1
N N4 1 0.750000 0.859138 0.096253 0 . 1
N N5 1 0.250000 0.351048 0.889997 0 . 1
N N6 1 0.750000 0.648952 0.110003 0 . 1
N N7 1 0.250000 0.559844 0.878458 0 . 1
N N8 1 0.750000 0.440156 0.121542 0 . 1
N N9 1 0.250000 0.778847 0.583149 0 . 1
N N10 1 0.750000 0.221153 0.416851 0 . 1
N N11 1 0.250000 0.743549 0.460544 0 . 1
N N12 1 0.750000 0.256451 0.539456 0 . 1
Ba Ba13 1 0.750000 0.829355 0.781228 0 . 1
Ba Ba14 1 0.250000 0.170645 0.218772 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 14*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 14, u'space_group': 11, u'material_id': u'mp-1707', u'point_group': u'2/m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'BaN6', u'poscar': u'Ba2 N12\n1.0\n4.442183 0.000000 0.000000\n0.000000 5.454841 -0.894975\n0.000000 0.043558 9.806428\nBa N\n2 12\ndirect\n0.750000 0.829355 0.781228 Ba\n0.250000 0.170645 0.218772 Ba\n0.750000 0.291910 0.661893 N\n0.250000 0.708090 0.338107 N\n0.250000 0.140862 0.903747 N\n0.750000 0.859138 0.096253 N\n0.250000 0.351048 0.889997 N\n0.750000 0.648952 0.110003 N\n0.250000 0.559844 0.878458 N\n0.750000 0.440156 0.121542 N\n0.250000 0.778847 0.583149 N\n0.750000 0.221153 0.416851 N\n0.250000 0.743549 0.460544 N\n0.750000 0.256451 0.539456 N\n', u'potcar': u'Ba_sv,N', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_BaN6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44218281\n_cell_length_b 5.52777312366\n_cell_length_c 9.80652460693\n_cell_angle_alpha 99.0630050272\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaN6\n_chemical_formula_sum 'Ba2 N12'\n_cell_volume 237.796675023\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n N N1 1 0.750000 0.291910 0.661893 0 . 1\n N N2 1 0.250000 0.708090 0.338107 0 . 1\n N N3 1 0.250000 0.140862 0.903747 0 . 1\n N N4 1 0.750000 0.859138 0.096253 0 . 1\n N N5 1 0.250000 0.351048 0.889997 0 . 1\n N N6 1 0.750000 0.648952 0.110003 0 . 1\n N N7 1 0.250000 0.559844 0.878458 0 . 1\n N N8 1 0.750000 0.440156 0.121542 0 . 1\n N N9 1 0.250000 0.778847 0.583149 0 . 1\n N N10 1 0.750000 0.221153 0.416851 0 . 1\n N N11 1 0.250000 0.743549 0.460544 0 . 1\n N N12 1 0.750000 0.256451 0.539456 0 . 1\n Ba Ba13 1 0.750000 0.829355 0.781228 0 . 1\n Ba Ba14 1 0.250000 0.170645 0.218772 0 . 1\n \n"}
|
Ba2 N12
1.0
4.442183 0.000000 0.000000
0.000000 5.454841 -0.894975
0.000000 0.043558 9.806428
Ba N
2 12
direct
0.750000 0.829355 0.781228 Ba
0.250000 0.170645 0.218772 Ba
0.750000 0.291910 0.661893 N
0.250000 0.708090 0.338107 N
0.250000 0.140862 0.903747 N
0.750000 0.859138 0.096253 N
0.250000 0.351048 0.889997 N
0.750000 0.648952 0.110003 N
0.250000 0.559844 0.878458 N
0.750000 0.440156 0.121542 N
0.250000 0.778847 0.583149 N
0.750000 0.221153 0.416851 N
0.250000 0.743549 0.460544 N
0.750000 0.256451 0.539456 N
|
[[2.38378275, 4.9199999999999995e-06, 2.182e-05], [-6.7e-06, 3.30279749, -0.19876034], [-2.385e-05, -0.19878712, 3.24745199]]
|
[[5.7933338800000005, -4.6490000000000004e-05, 1.594e-05], [-5.8110000000000004e-05, 8.53435715, -0.36638624000000003], [-2.973e-05, -0.36641302000000003, 8.38010612]]
| 1.73
| 2.98
| 7.57
| 0.879096
| false
|
mp-504769
|
N2O5
| 14
| 194
| 178.375071
|
Full Formula (N4 O10)
Reduced Formula: N2O5
abc : 5.536690 5.536689 6.718978
angles: 90.000000 90.000000 120.000006
Sites (14)
# SP a b c
--- ---- -------- -------- --------
0 N 0.666667 0.333333 0.25
1 N 0 0 0.75
2 N 0.333333 0.666667 0.75
3 N 0 0 0.25
4 O 0.333333 0.666667 0.580158
5 O 0.666667 0.333333 0.419842
6 O 0.867512 0.735025 0.75
7 O 0.666667 0.333333 0.080158
8 O 0.264975 0.132488 0.75
9 O 0.132488 0.264975 0.25
10 O 0.132488 0.867512 0.25
11 O 0.867512 0.132488 0.75
12 O 0.333333 0.666667 0.919842
13 O 0.735025 0.867512 0.25
| 0.66
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_N2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53668951
_cell_length_b 5.5366891154
_cell_length_c 6.71897819
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000002417
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural N2O5
_chemical_formula_sum 'N4 O10'
_cell_volume 178.375071674
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
N N1 1 0.666667 0.333333 0.250000 0 . 1
N N2 1 0.000000 0.000000 0.750000 0 . 1
N N3 1 0.333333 0.666667 0.750000 0 . 1
N N4 1 0.000000 0.000000 0.250000 0 . 1
O O5 1 0.333333 0.666667 0.580158 0 . 1
O O6 1 0.666667 0.333333 0.419842 0 . 1
O O7 1 0.867512 0.735025 0.750000 0 . 1
O O8 1 0.666667 0.333333 0.080158 0 . 1
O O9 1 0.264975 0.132488 0.750000 0 . 1
O O10 1 0.132488 0.264975 0.250000 0 . 1
O O11 1 0.132488 0.867512 0.250000 0 . 1
O O12 1 0.867512 0.132488 0.750000 0 . 1
O O13 1 0.333333 0.666667 0.919842 0 . 1
O O14 1 0.735025 0.867512 0.250000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 14*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 14, u'space_group': 194, u'material_id': u'mp-504769', u'point_group': u'6/mmm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'N2O5', u'poscar': u'N4 O10\n1.0\n5.536690 0.000000 0.000000\n-2.768345 4.794913 0.000000\n0.000000 0.000000 6.718978\nN O\n4 10\ndirect\n0.666667 0.333333 0.250000 N\n0.000000 0.000000 0.750000 N\n0.333333 0.666667 0.750000 N\n0.000000 0.000000 0.250000 N\n0.333333 0.666667 0.580158 O\n0.666667 0.333333 0.419842 O\n0.867512 0.735025 0.750000 O\n0.666667 0.333333 0.080158 O\n0.264975 0.132488 0.750000 O\n0.132488 0.264975 0.250000 O\n0.132488 0.867512 0.250000 O\n0.867512 0.132488 0.750000 O\n0.333333 0.666667 0.919842 O\n0.735025 0.867512 0.250000 O\n', u'potcar': u'N,O', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_N2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.53668951\n_cell_length_b 5.5366891154\n_cell_length_c 6.71897819\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.000002417\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural N2O5\n_chemical_formula_sum 'N4 O10'\n_cell_volume 178.375071674\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n N N1 1 0.666667 0.333333 0.250000 0 . 1\n N N2 1 0.000000 0.000000 0.750000 0 . 1\n N N3 1 0.333333 0.666667 0.750000 0 . 1\n N N4 1 0.000000 0.000000 0.250000 0 . 1\n O O5 1 0.333333 0.666667 0.580158 0 . 1\n O O6 1 0.666667 0.333333 0.419842 0 . 1\n O O7 1 0.867512 0.735025 0.750000 0 . 1\n O O8 1 0.666667 0.333333 0.080158 0 . 1\n O O9 1 0.264975 0.132488 0.750000 0 . 1\n O O10 1 0.132488 0.264975 0.250000 0 . 1\n O O11 1 0.132488 0.867512 0.250000 0 . 1\n O O12 1 0.867512 0.132488 0.750000 0 . 1\n O O13 1 0.333333 0.666667 0.919842 0 . 1\n O O14 1 0.735025 0.867512 0.250000 0 . 1\n \n"}
|
N4 O10
1.0
5.536690 0.000000 0.000000
-2.768345 4.794913 0.000000
0.000000 0.000000 6.718978
N O
4 10
direct
0.666667 0.333333 0.250000 N
0.000000 0.000000 0.750000 N
0.333333 0.666667 0.750000 N
0.000000 0.000000 0.250000 N
0.333333 0.666667 0.580158 O
0.666667 0.333333 0.419842 O
0.867512 0.735025 0.750000 O
0.666667 0.333333 0.080158 O
0.264975 0.132488 0.750000 O
0.132488 0.264975 0.250000 O
0.132488 0.867512 0.250000 O
0.867512 0.132488 0.750000 O
0.333333 0.666667 0.919842 O
0.735025 0.867512 0.250000 O
|
[[3.06671688, 2.94e-06, 5.195000000000001e-05], [-1.266e-05, 3.06672099, 0.00035892], [6.035e-05, -0.00036916, 2.96558817]]
|
[[3.6402936, 6.670000000000001e-05, 0.00019317], [5.1099999999999995e-05, 3.6427051699999993, 0.0006523999999999999], [0.00020157, -7.568000000000002e-05, 4.76101155]]
| 1.74
| 3.03
| 4.01
| 0.603144
| true
|
mp-1317
|
CoSb3
| 16
| 204
| 378.6799
|
Full Formula (Co4 Sb12)
Reduced Formula: CoSb3
abc : 7.894016 7.894017 7.894017
angles: 109.471221 109.471222 109.471218
Sites (16)
# SP a b c
--- ---- -------- -------- --------
0 Co 0.5 0.5 0.5
1 Co 0 0.5 0
2 Co 0 0 0.5
3 Co 0.5 0 0
4 Sb 0.492862 0.15952 0.333342
5 Sb 0.15952 0.666658 0.826178
6 Sb 0.333342 0.173822 0.84048
7 Sb 0.84048 0.666658 0.507138
8 Sb 0.666658 0.826178 0.15952
9 Sb 0.84048 0.333342 0.173822
10 Sb 0.666658 0.507138 0.84048
11 Sb 0.333342 0.492862 0.15952
12 Sb 0.15952 0.333342 0.492862
13 Sb 0.826178 0.15952 0.666658
14 Sb 0.173822 0.84048 0.333342
15 Sb 0.507138 0.84048 0.666658
| 0.17
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_CoSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89401665975
_cell_length_b 7.89401665858
_cell_length_c 7.89401666
_cell_angle_alpha 109.471220664
_cell_angle_beta 109.471220661
_cell_angle_gamma 109.471220611
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoSb3
_chemical_formula_sum 'Co4 Sb12'
_cell_volume 378.679874791
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Co Co1 1 0.500000 0.500000 0.500000 0 . 1
Co Co2 1 0.000000 0.500000 0.000000 0 . 1
Co Co3 1 0.000000 0.000000 0.500000 0 . 1
Co Co4 1 0.500000 0.000000 0.000000 0 . 1
Sb Sb5 1 0.492862 0.159520 0.333342 0 . 1
Sb Sb6 1 0.159520 0.666658 0.826178 0 . 1
Sb Sb7 1 0.333342 0.173822 0.840480 0 . 1
Sb Sb8 1 0.840480 0.666658 0.507138 0 . 1
Sb Sb9 1 0.666658 0.826178 0.159520 0 . 1
Sb Sb10 1 0.840480 0.333342 0.173822 0 . 1
Sb Sb11 1 0.666658 0.507138 0.840480 0 . 1
Sb Sb12 1 0.333342 0.492862 0.159520 0 . 1
Sb Sb13 1 0.159520 0.333342 0.492862 0 . 1
Sb Sb14 1 0.826178 0.159520 0.666658 0 . 1
Sb Sb15 1 0.173822 0.840480 0.333342 0 . 1
Sb Sb16 1 0.507138 0.840480 0.666658 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*5 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 16, u'space_group': 204, u'material_id': u'mp-1317', u'point_group': u'm-3', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'CoSb3', u'poscar': u'Co4 Sb12\n1.0\n7.442550 0.000000 -2.631339\n-3.721275 6.445438 -2.631339\n0.000000 0.000000 7.894017\nCo Sb\n4 12\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.492862 0.159520 0.333342 Sb\n0.159520 0.666658 0.826178 Sb\n0.333342 0.173822 0.840480 Sb\n0.840480 0.666658 0.507138 Sb\n0.666658 0.826178 0.159520 Sb\n0.840480 0.333342 0.173822 Sb\n0.666658 0.507138 0.840480 Sb\n0.333342 0.492862 0.159520 Sb\n0.159520 0.333342 0.492862 Sb\n0.826178 0.159520 0.666658 Sb\n0.173822 0.840480 0.333342 Sb\n0.507138 0.840480 0.666658 Sb\n', u'potcar': u'Co,Sb', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_CoSb3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.89401665975\n_cell_length_b 7.89401665858\n_cell_length_c 7.89401666\n_cell_angle_alpha 109.471220664\n_cell_angle_beta 109.471220661\n_cell_angle_gamma 109.471220611\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoSb3\n_chemical_formula_sum 'Co4 Sb12'\n_cell_volume 378.679874791\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Co Co1 1 0.500000 0.500000 0.500000 0 . 1\n Co Co2 1 0.000000 0.500000 0.000000 0 . 1\n Co Co3 1 0.000000 0.000000 0.500000 0 . 1\n Co Co4 1 0.500000 0.000000 0.000000 0 . 1\n Sb Sb5 1 0.492862 0.159520 0.333342 0 . 1\n Sb Sb6 1 0.159520 0.666658 0.826178 0 . 1\n Sb Sb7 1 0.333342 0.173822 0.840480 0 . 1\n Sb Sb8 1 0.840480 0.666658 0.507138 0 . 1\n Sb Sb9 1 0.666658 0.826178 0.159520 0 . 1\n Sb Sb10 1 0.840480 0.333342 0.173822 0 . 1\n Sb Sb11 1 0.666658 0.507138 0.840480 0 . 1\n Sb Sb12 1 0.333342 0.492862 0.159520 0 . 1\n Sb Sb13 1 0.159520 0.333342 0.492862 0 . 1\n Sb Sb14 1 0.826178 0.159520 0.666658 0 . 1\n Sb Sb15 1 0.173822 0.840480 0.333342 0 . 1\n Sb Sb16 1 0.507138 0.840480 0.666658 0 . 1\n \n"}
|
Co4 Sb12
1.0
7.442550 0.000000 -2.631339
-3.721275 6.445438 -2.631339
0.000000 0.000000 7.894017
Co Sb
4 12
direct
0.500000 0.500000 0.500000 Co
0.000000 0.500000 0.000000 Co
0.000000 0.000000 0.500000 Co
0.500000 0.000000 0.000000 Co
0.492862 0.159520 0.333342 Sb
0.159520 0.666658 0.826178 Sb
0.333342 0.173822 0.840480 Sb
0.840480 0.666658 0.507138 Sb
0.666658 0.826178 0.159520 Sb
0.840480 0.333342 0.173822 Sb
0.666658 0.507138 0.840480 Sb
0.333342 0.492862 0.159520 Sb
0.159520 0.333342 0.492862 Sb
0.826178 0.159520 0.666658 Sb
0.173822 0.840480 0.333342 Sb
0.507138 0.840480 0.666658 Sb
|
[[81.92488277, -3.799e-05, -7.797e-05], [-7.219000000000001e-05, 81.9247449, -7.139999999999999e-06], [-9.415e-05, -1.7480000000000002e-05, 81.92532723]]
|
[[92.28365894, 0.01937206, -0.01304796], [0.019337860000000002, 92.30052452999999, 0.01421502], [-0.01306414, 0.014204679999999002, 92.22222409999999]]
| 9.05
| 81.92
| 92.27
| 1.965061
| false
|
mp-28395
|
B6P
| 14
| 166
| 122.945303
|
Full Formula (B12 P2)
Reduced Formula: B6P
abc : 5.253135 5.253134 5.253135
angles: 69.559939 69.559943 69.559942
Sites (14)
# SP a b c
--- ---- -------- -------- --------
0 B 0.183865 0.717582 0.183865
1 B 0.183865 0.183865 0.717582
2 B 0.717582 0.183865 0.183865
3 B 0.282418 0.816135 0.816135
4 B 0.816135 0.282418 0.816135
5 B 0.816135 0.816135 0.282418
6 B 0.012809 0.326438 0.012809
7 B 0.012809 0.012809 0.326438
8 B 0.326438 0.012809 0.012809
9 B 0.673562 0.987191 0.987191
10 B 0.987191 0.673562 0.987191
11 B 0.987191 0.987191 0.673562
12 P 0.405139 0.405139 0.405139
13 P 0.594861 0.594861 0.594861
| 2.48
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_B6P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25313501812
_cell_length_b 5.25313501807
_cell_length_c 5.25313502689
_cell_angle_alpha 69.559939301
_cell_angle_beta 69.5599392862
_cell_angle_gamma 69.5599392885
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural B6P
_chemical_formula_sum 'B12 P2'
_cell_volume 122.945315967
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
B B1 1 0.183865 0.717582 0.183865 0 . 1
B B2 1 0.183865 0.183865 0.717582 0 . 1
B B3 1 0.717582 0.183865 0.183865 0 . 1
B B4 1 0.282418 0.816135 0.816135 0 . 1
B B5 1 0.816135 0.282418 0.816135 0 . 1
B B6 1 0.816135 0.816135 0.282418 0 . 1
B B7 1 0.012809 0.326438 0.012809 0 . 1
B B8 1 0.012809 0.012809 0.326438 0 . 1
B B9 1 0.326438 0.012809 0.012809 0 . 1
B B10 1 0.673562 0.987191 0.987191 0 . 1
B B11 1 0.987191 0.673562 0.987191 0 . 1
B B12 1 0.987191 0.987191 0.673562 0 . 1
P P13 1 0.405139 0.405139 0.405139 0 . 1
P P14 1 0.594861 0.594861 0.594861 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 14*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 14, u'space_group': 166, u'material_id': u'mp-28395', u'point_group': u'-3m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'B6P', u'poscar': u'B12 P2\n1.0\n4.923274 0.001951 1.832156\n1.273746 4.755649 1.832156\n0.002541 0.001951 5.253134\nB P\n12 2\ndirect\n0.183865 0.717582 0.183865 B\n0.183865 0.183865 0.717582 B\n0.717582 0.183865 0.183865 B\n0.282418 0.816135 0.816135 B\n0.816135 0.282418 0.816135 B\n0.816135 0.816135 0.282418 B\n0.012809 0.326438 0.012809 B\n0.012809 0.012809 0.326438 B\n0.326438 0.012809 0.012809 B\n0.673562 0.987191 0.987191 B\n0.987191 0.673562 0.987191 B\n0.987191 0.987191 0.673562 B\n0.405139 0.405139 0.405139 P\n0.594861 0.594861 0.594861 P\n', u'potcar': u'B,P', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_B6P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.25313501812\n_cell_length_b 5.25313501807\n_cell_length_c 5.25313502689\n_cell_angle_alpha 69.559939301\n_cell_angle_beta 69.5599392862\n_cell_angle_gamma 69.5599392885\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B6P\n_chemical_formula_sum 'B12 P2'\n_cell_volume 122.945315967\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n B B1 1 0.183865 0.717582 0.183865 0 . 1\n B B2 1 0.183865 0.183865 0.717582 0 . 1\n B B3 1 0.717582 0.183865 0.183865 0 . 1\n B B4 1 0.282418 0.816135 0.816135 0 . 1\n B B5 1 0.816135 0.282418 0.816135 0 . 1\n B B6 1 0.816135 0.816135 0.282418 0 . 1\n B B7 1 0.012809 0.326438 0.012809 0 . 1\n B B8 1 0.012809 0.012809 0.326438 0 . 1\n B B9 1 0.326438 0.012809 0.012809 0 . 1\n B B10 1 0.673562 0.987191 0.987191 0 . 1\n B B11 1 0.987191 0.673562 0.987191 0 . 1\n B B12 1 0.987191 0.987191 0.673562 0 . 1\n P P13 1 0.405139 0.405139 0.405139 0 . 1\n P P14 1 0.594861 0.594861 0.594861 0 . 1\n \n"}
|
B12 P2
1.0
4.923274 0.001951 1.832156
1.273746 4.755649 1.832156
0.002541 0.001951 5.253134
B P
12 2
direct
0.183865 0.717582 0.183865 B
0.183865 0.183865 0.717582 B
0.717582 0.183865 0.183865 B
0.282418 0.816135 0.816135 B
0.816135 0.282418 0.816135 B
0.816135 0.816135 0.282418 B
0.012809 0.326438 0.012809 B
0.012809 0.012809 0.326438 B
0.326438 0.012809 0.012809 B
0.673562 0.987191 0.987191 B
0.987191 0.673562 0.987191 B
0.987191 0.987191 0.673562 B
0.405139 0.405139 0.405139 P
0.594861 0.594861 0.594861 P
|
[[7.52805241, -0.00158124, -0.00311891], [-0.00158136, 7.5289086, -0.00239156], [-0.0031206100000000002, -0.00239183, 7.5256442]]
|
[[7.80062836, 0.07006725, 0.13105866], [0.070067129999999, 7.763019610000001, 0.1006526], [0.13105696, 0.10065233, 7.8983826000000015]]
| 2.74
| 7.53
| 7.82
| 0.893207
| false
|
mp-624
|
B6As
| 14
| 166
| 130.681862
|
Full Formula (B12 As2)
Reduced Formula: B6As
abc : 5.334233 5.334233 5.334232
angles: 70.554656 70.554655 70.554660
Sites (14)
# SP a b c
--- ---- -------- -------- --------
0 B 0.015386 0.015386 0.324736
1 B 0.015386 0.324736 0.015386
2 B 0.82226 0.271746 0.82226
3 B 0.82226 0.82226 0.271746
4 B 0.271746 0.82226 0.82226
5 B 0.728254 0.17774 0.17774
6 B 0.17774 0.728254 0.17774
7 B 0.17774 0.17774 0.728254
8 B 0.984614 0.675264 0.984614
9 B 0.984614 0.984614 0.675264
10 B 0.675264 0.984614 0.984614
11 B 0.324736 0.015386 0.015386
12 As 0.60103 0.60103 0.60103
13 As 0.39897 0.39897 0.39897
| 2.65
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_B6As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33423288388
_cell_length_b 5.33423288381
_cell_length_c 5.33423288326
_cell_angle_alpha 70.5546569305
_cell_angle_beta 70.5546569188
_cell_angle_gamma 70.5546569049
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural B6As
_chemical_formula_sum 'B12 As2'
_cell_volume 130.681877878
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
B B1 1 0.015386 0.015386 0.324736 0 . 1
B B2 1 0.015386 0.324736 0.015386 0 . 1
B B3 1 0.822260 0.271746 0.822260 0 . 1
B B4 1 0.822260 0.822260 0.271746 0 . 1
B B5 1 0.271746 0.822260 0.822260 0 . 1
B B6 1 0.728254 0.177740 0.177740 0 . 1
B B7 1 0.177740 0.728254 0.177740 0 . 1
B B8 1 0.177740 0.177740 0.728254 0 . 1
B B9 1 0.984614 0.675264 0.984614 0 . 1
B B10 1 0.984614 0.984614 0.675264 0 . 1
B B11 1 0.675264 0.984614 0.984614 0 . 1
B B12 1 0.324736 0.015386 0.015386 0 . 1
As As13 1 0.601030 0.601030 0.601030 0 . 1
As As14 1 0.398970 0.398970 0.398970 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 14*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 14, u'space_group': 166, u'material_id': u'mp-624', u'point_group': u'-3m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'B6As', u'poscar': u'B12 As2\n1.0\n5.024744 -0.012047 1.790486\n1.258835 4.864518 1.790486\n-0.015600 -0.012047 5.334196\nB As\n12 2\ndirect\n0.015386 0.015386 0.324736 B\n0.015386 0.324736 0.015386 B\n0.822260 0.271746 0.822260 B\n0.822260 0.822260 0.271746 B\n0.271746 0.822260 0.822260 B\n0.728254 0.177740 0.177740 B\n0.177740 0.728254 0.177740 B\n0.177740 0.177740 0.728254 B\n0.984614 0.675264 0.984614 B\n0.984614 0.984614 0.675264 B\n0.675264 0.984614 0.984614 B\n0.324736 0.015386 0.015386 B\n0.601030 0.601030 0.601030 As\n0.398970 0.398970 0.398970 As\n', u'potcar': u'B,As', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_B6As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.33423288388\n_cell_length_b 5.33423288381\n_cell_length_c 5.33423288326\n_cell_angle_alpha 70.5546569305\n_cell_angle_beta 70.5546569188\n_cell_angle_gamma 70.5546569049\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B6As\n_chemical_formula_sum 'B12 As2'\n_cell_volume 130.681877878\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n B B1 1 0.015386 0.015386 0.324736 0 . 1\n B B2 1 0.015386 0.324736 0.015386 0 . 1\n B B3 1 0.822260 0.271746 0.822260 0 . 1\n B B4 1 0.822260 0.822260 0.271746 0 . 1\n B B5 1 0.271746 0.822260 0.822260 0 . 1\n B B6 1 0.728254 0.177740 0.177740 0 . 1\n B B7 1 0.177740 0.728254 0.177740 0 . 1\n B B8 1 0.177740 0.177740 0.728254 0 . 1\n B B9 1 0.984614 0.675264 0.984614 0 . 1\n B B10 1 0.984614 0.984614 0.675264 0 . 1\n B B11 1 0.675264 0.984614 0.984614 0 . 1\n B B12 1 0.324736 0.015386 0.015386 0 . 1\n As As13 1 0.601030 0.601030 0.601030 0 . 1\n As As14 1 0.398970 0.398970 0.398970 0 . 1\n \n"}
|
B12 As2
1.0
5.024744 -0.012047 1.790486
1.258835 4.864518 1.790486
-0.015600 -0.012047 5.334196
B As
12 2
direct
0.015386 0.015386 0.324736 B
0.015386 0.324736 0.015386 B
0.822260 0.271746 0.822260 B
0.822260 0.822260 0.271746 B
0.271746 0.822260 0.822260 B
0.728254 0.177740 0.177740 B
0.177740 0.728254 0.177740 B
0.177740 0.177740 0.728254 B
0.984614 0.675264 0.984614 B
0.984614 0.984614 0.675264 B
0.675264 0.984614 0.984614 B
0.324736 0.015386 0.015386 B
0.601030 0.601030 0.601030 As
0.398970 0.398970 0.398970 As
|
[[7.66412081, 0.03854149, 0.07097603], [0.03854621, 7.64318577, 0.05496756], [0.0709691, 0.05496228, 7.71452153]]
|
[[8.03215678, 0.16353008, 0.30143719], [0.163534799999999, 7.947490719999999, 0.2325236], [0.30143026, 0.23251832, 8.24956353]]
| 2.77
| 7.67
| 8.08
| 0.907411
| false
|
mp-988
|
Si3N4
| 14
| 176
| 148.648834
|
Full Formula (Si6 N8)
Reduced Formula: Si3N4
abc : 7.660307 7.660308 2.925085
angles: 90.000000 90.000000 120.000001
Sites (14)
# SP a b c
--- ---- -------- -------- ----
0 Si 0.231244 0.825137 0.75
1 Si 0.406107 0.231244 0.25
2 Si 0.825137 0.593893 0.25
3 Si 0.174863 0.406107 0.75
4 Si 0.593893 0.768756 0.75
5 Si 0.768756 0.174863 0.25
6 N 0.333333 0.666667 0.75
7 N 0.666667 0.333333 0.25
8 N 0.969321 0.670057 0.75
9 N 0.299265 0.969321 0.25
10 N 0.670057 0.700735 0.25
11 N 0.329943 0.299265 0.75
12 N 0.030679 0.329943 0.25
13 N 0.700735 0.030679 0.75
| 4.25
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Si3N4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66030722
_cell_length_b 7.66030721713
_cell_length_c 2.92508486
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000000012
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si3N4
_chemical_formula_sum 'Si6 N8'
_cell_volume 148.648823597
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
N N1 1 0.333333 0.666667 0.750000 0 . 1
N N2 1 0.666667 0.333333 0.250000 0 . 1
N N3 1 0.969321 0.670057 0.750000 0 . 1
N N4 1 0.299265 0.969321 0.250000 0 . 1
N N5 1 0.670057 0.700735 0.250000 0 . 1
N N6 1 0.329943 0.299265 0.750000 0 . 1
N N7 1 0.030679 0.329943 0.250000 0 . 1
N N8 1 0.700735 0.030679 0.750000 0 . 1
Si Si9 1 0.231244 0.825137 0.750000 0 . 1
Si Si10 1 0.406107 0.231244 0.250000 0 . 1
Si Si11 1 0.825137 0.593893 0.250000 0 . 1
Si Si12 1 0.174863 0.406107 0.750000 0 . 1
Si Si13 1 0.593893 0.768756 0.750000 0 . 1
Si Si14 1 0.768756 0.174863 0.250000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 14*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 14, u'space_group': 176, u'material_id': u'mp-988', u'point_group': u'6/m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'Si3N4', u'poscar': u'Si6 N8\n1.0\n7.660307 0.000000 0.000000\n-3.830154 6.634021 0.000000\n0.000000 0.000000 2.925085\nSi N\n6 8\ndirect\n0.231244 0.825137 0.750000 Si\n0.406107 0.231244 0.250000 Si\n0.825137 0.593893 0.250000 Si\n0.174863 0.406107 0.750000 Si\n0.593893 0.768756 0.750000 Si\n0.768756 0.174863 0.250000 Si\n0.333333 0.666667 0.750000 N\n0.666667 0.333333 0.250000 N\n0.969321 0.670057 0.750000 N\n0.299265 0.969321 0.250000 N\n0.670057 0.700735 0.250000 N\n0.329943 0.299265 0.750000 N\n0.030679 0.329943 0.250000 N\n0.700735 0.030679 0.750000 N\n', u'potcar': u'Si,N', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_Si3N4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.66030722\n_cell_length_b 7.66030721713\n_cell_length_c 2.92508486\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.000000012\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si3N4\n_chemical_formula_sum 'Si6 N8'\n_cell_volume 148.648823597\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n N N1 1 0.333333 0.666667 0.750000 0 . 1\n N N2 1 0.666667 0.333333 0.250000 0 . 1\n N N3 1 0.969321 0.670057 0.750000 0 . 1\n N N4 1 0.299265 0.969321 0.250000 0 . 1\n N N5 1 0.670057 0.700735 0.250000 0 . 1\n N N6 1 0.329943 0.299265 0.750000 0 . 1\n N N7 1 0.030679 0.329943 0.250000 0 . 1\n N N8 1 0.700735 0.030679 0.750000 0 . 1\n Si Si9 1 0.231244 0.825137 0.750000 0 . 1\n Si Si10 1 0.406107 0.231244 0.250000 0 . 1\n Si Si11 1 0.825137 0.593893 0.250000 0 . 1\n Si Si12 1 0.174863 0.406107 0.750000 0 . 1\n Si Si13 1 0.593893 0.768756 0.750000 0 . 1\n Si Si14 1 0.768756 0.174863 0.250000 0 . 1\n \n"}
|
Si6 N8
1.0
7.660307 0.000000 0.000000
-3.830154 6.634021 0.000000
0.000000 0.000000 2.925085
Si N
6 8
direct
0.231244 0.825137 0.750000 Si
0.406107 0.231244 0.250000 Si
0.825137 0.593893 0.250000 Si
0.174863 0.406107 0.750000 Si
0.593893 0.768756 0.750000 Si
0.768756 0.174863 0.250000 Si
0.333333 0.666667 0.750000 N
0.666667 0.333333 0.250000 N
0.969321 0.670057 0.750000 N
0.299265 0.969321 0.250000 N
0.670057 0.700735 0.250000 N
0.329943 0.299265 0.750000 N
0.030679 0.329943 0.250000 N
0.700735 0.030679 0.750000 N
|
[[4.23671008, -1.2100000000000001e-05, -4.8e-07], [-7.23e-06, 4.23664259, -1.49e-06], [1.87e-06, -5e-07, 4.3200845900000004]]
|
[[8.1725929, -0.00022787, -1.2010000000000002e-05], [-0.000223, 8.17222451, -6.28e-06], [-9.659999999999997e-06, -5.29e-06, 8.128679459999999]]
| 2.07
| 4.26
| 8.16
| 0.91169
| false
|
mp-18759
|
Mn3O4
| 14
| 141
| 165.455008
|
Full Formula (Mn6 O8)
Reduced Formula: Mn3O4
abc : 5.874284 6.349992 5.876142
angles: 62.287421 90.000010 62.448705
Sites (14)
# SP a b c
--- ---- -------- -------- --------
0 Mn 0.125146 0.249709 0.374018
1 Mn 0.874854 0.750291 0.625982
2 Mn 0.5 0.5 0.5
3 Mn 0 0 0
4 Mn 0.5 0 0
5 Mn 0.5 0.5 0
6 O 0.269925 0.515114 0.241417
7 O 0.257947 0.984106 0.22856
8 O 0.741692 0.016615 0.214397
9 O 0.742053 0.015894 0.77144
10 O 0.285039 0.484886 0.758583
11 O 0.730075 0.484886 0.758583
12 O 0.714961 0.515114 0.241417
13 O 0.258308 0.983385 0.785603
| 0.69
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Mn3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87428361407
_cell_length_b 6.3499926294
_cell_length_c 5.8761425153
_cell_angle_alpha 62.2874177399
_cell_angle_beta 90.0000028295
_cell_angle_gamma 62.4487008687
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3O4
_chemical_formula_sum 'Mn6 O8'
_cell_volume 165.455010037
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Mn Mn1 1 0.125146 0.249709 0.374018 0 . 1
Mn Mn2 1 0.874854 0.750291 0.625982 0 . 1
Mn Mn3 1 0.500000 0.500000 0.500000 0 . 1
Mn Mn4 1 0.000000 0.000000 0.000000 0 . 1
Mn Mn5 1 0.500000 0.000000 0.000000 0 . 1
Mn Mn6 1 0.500000 0.500000 0.000000 0 . 1
O O7 1 0.269925 0.515114 0.241417 0 . 1
O O8 1 0.257947 0.984106 0.228560 0 . 1
O O9 1 0.741692 0.016615 0.214397 0 . 1
O O10 1 0.742053 0.015894 0.771440 0 . 1
O O11 1 0.285039 0.484886 0.758583 0 . 1
O O12 1 0.730075 0.484886 0.758583 0 . 1
O O13 1 0.714961 0.515114 0.241417 0 . 1
O O14 1 0.258308 0.983385 0.785603 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 6*5 8*0.6\nLDAUL = 2 0\nLDAUJ = 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 3.9 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 14, u'space_group': 141, u'material_id': u'mp-18759', u'point_group': u'4/mmm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'Mn3O4', u'poscar': u'Mn6 O8\n1.0\n-1.409559 5.017395 -2.710369\n3.799262 5.003885 0.921491\n5.216880 0.004757 -2.704291\nMn O\n6 8\ndirect\n0.125146 0.249709 0.374018 Mn\n0.874854 0.750291 0.625982 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.269925 0.515114 0.241417 O\n0.257947 0.984106 0.228560 O\n0.741692 0.016615 0.214397 O\n0.742053 0.015894 0.771440 O\n0.285039 0.484886 0.758583 O\n0.730075 0.484886 0.758583 O\n0.714961 0.515114 0.241417 O\n0.258308 0.983385 0.785603 O\n', u'potcar': u'Mn_pv,O', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_Mn3O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.87428361407\n_cell_length_b 6.3499926294\n_cell_length_c 5.8761425153\n_cell_angle_alpha 62.2874177399\n_cell_angle_beta 90.0000028295\n_cell_angle_gamma 62.4487008687\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3O4\n_chemical_formula_sum 'Mn6 O8'\n_cell_volume 165.455010037\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Mn Mn1 1 0.125146 0.249709 0.374018 0 . 1\n Mn Mn2 1 0.874854 0.750291 0.625982 0 . 1\n Mn Mn3 1 0.500000 0.500000 0.500000 0 . 1\n Mn Mn4 1 0.000000 0.000000 0.000000 0 . 1\n Mn Mn5 1 0.500000 0.000000 0.000000 0 . 1\n Mn Mn6 1 0.500000 0.500000 0.000000 0 . 1\n O O7 1 0.269925 0.515114 0.241417 0 . 1\n O O8 1 0.257947 0.984106 0.228560 0 . 1\n O O9 1 0.741692 0.016615 0.214397 0 . 1\n O O10 1 0.742053 0.015894 0.771440 0 . 1\n O O11 1 0.285039 0.484886 0.758583 0 . 1\n O O12 1 0.730075 0.484886 0.758583 0 . 1\n O O13 1 0.714961 0.515114 0.241417 0 . 1\n O O14 1 0.258308 0.983385 0.785603 0 . 1\n \n"}
|
Mn6 O8
1.0
-1.409559 5.017395 -2.710369
3.799262 5.003885 0.921491
5.216880 0.004757 -2.704291
Mn O
6 8
direct
0.125146 0.249709 0.374018 Mn
0.874854 0.750291 0.625982 Mn
0.500000 0.500000 0.500000 Mn
0.000000 0.000000 0.000000 Mn
0.500000 0.000000 0.000000 Mn
0.500000 0.500000 0.000000 Mn
0.269925 0.515114 0.241417 O
0.257947 0.984106 0.228560 O
0.741692 0.016615 0.214397 O
0.742053 0.015894 0.771440 O
0.285039 0.484886 0.758583 O
0.730075 0.484886 0.758583 O
0.714961 0.515114 0.241417 O
0.258308 0.983385 0.785603 O
|
[[6.60107546, -0.4317914, -0.6229300000000001], [-0.43100635, 6.36191264, -0.84082768], [-0.62325737, -0.84108318, 5.70433181]]
|
[[12.799181489999999, -0.12258692999999901, -0.214468969999999], [-0.12180187999999902, 12.72217627, -0.23138538999999902], [-0.21479634000000003, -0.23164089000000002, 12.53561082]]
| 2.49
| 6.22
| 12.69
| 1.103462
| false
|
mp-25620
|
V2O5
| 14
| 59
| 197.794364
|
Full Formula (V4 O10)
Reduced Formula: V2O5
abc : 3.625558 4.717938 11.563434
angles: 90.000000 90.000000 90.000000
Sites (14)
# SP a b c
--- ---- -------- --------- --------
0 V 0.018571 0.889401 0.149507
1 V 0.518571 0.110599 0.350493
2 V 0.518571 0.110599 0.649508
3 V 0.018571 0.889401 0.850493
4 O 0.51857 0.99134 0.181661
5 O 0.01857 0.00866 0.318338
6 O 0.01857 0.00866 0.681661
7 O 0.51857 0.99134 0.818338
8 O 0.018569 0.548691 0.855117
9 O 0.518569 0.451309 0.644883
10 O 0.518569 0.451309 0.355118
11 O 0.518576 -0.000468 0.5
12 O 0.018576 1.00047 0
13 O 0.018569 0.548691 0.144882
| 2.16
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_V2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62555764
_cell_length_b 4.71793755
_cell_length_c 11.56343401
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2O5
_chemical_formula_sum 'V4 O10'
_cell_volume 197.794325632
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
O O1 1 0.518570 0.991340 0.181661 0 . 1
O O2 1 0.018570 0.008660 0.318338 0 . 1
O O3 1 0.018570 0.008660 0.681661 0 . 1
O O4 1 0.518570 0.991340 0.818338 0 . 1
O O5 1 0.018569 0.548691 0.855117 0 . 1
O O6 1 0.518569 0.451309 0.644883 0 . 1
O O7 1 0.518569 0.451309 0.355118 0 . 1
O O8 1 0.518576 -0.000468 0.500000 0 . 1
O O9 1 0.018576 1.000468 0.000000 0 . 1
O O10 1 0.018569 0.548691 0.144882 0 . 1
V V11 1 0.018571 0.889401 0.149507 0 . 1
V V12 1 0.518571 0.110599 0.350493 0 . 1
V V13 1 0.518571 0.110599 0.649508 0 . 1
V V14 1 0.018571 0.889401 0.850493 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLDAUTYPE = 2\nLWAVE = False\nSIGMA = 0.05\nLDAUPRINT = 1\nMAGMOM = 4*5 10*0.6\nLDAUL = 2 0\nLDAUJ = 0 0\nENCUT = 600\nISIF = 3\nLDAUU = 3.25 0\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nLDAU = True\nLMAXMIX = 4\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 14, u'space_group': 59, u'material_id': u'mp-25620', u'point_group': u'mmm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'V2O5', u'poscar': u'V4 O10\n1.0\n3.625558 0.000000 0.000000\n0.000000 4.717938 0.000000\n0.000000 0.000000 11.563434\nV O\n4 10\ndirect\n0.018571 0.889401 0.149507 V\n0.518571 0.110599 0.350493 V\n0.518571 0.110599 0.649508 V\n0.018571 0.889401 0.850493 V\n0.518570 0.991340 0.181661 O\n0.018570 0.008660 0.318338 O\n0.018570 0.008660 0.681661 O\n0.518570 0.991340 0.818338 O\n0.018569 0.548691 0.855117 O\n0.518569 0.451309 0.644883 O\n0.518569 0.451309 0.355118 O\n0.518576 -0.000468 0.500000 O\n0.018576 1.000468 0.000000 O\n0.018569 0.548691 0.144882 O\n', u'potcar': u'V_pv,O', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_V2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.62555764\n_cell_length_b 4.71793755\n_cell_length_c 11.56343401\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2O5\n_chemical_formula_sum 'V4 O10'\n_cell_volume 197.794325632\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n O O1 1 0.518570 0.991340 0.181661 0 . 1\n O O2 1 0.018570 0.008660 0.318338 0 . 1\n O O3 1 0.018570 0.008660 0.681661 0 . 1\n O O4 1 0.518570 0.991340 0.818338 0 . 1\n O O5 1 0.018569 0.548691 0.855117 0 . 1\n O O6 1 0.518569 0.451309 0.644883 0 . 1\n O O7 1 0.518569 0.451309 0.355118 0 . 1\n O O8 1 0.518576 -0.000468 0.500000 0 . 1\n O O9 1 0.018576 1.000468 0.000000 0 . 1\n O O10 1 0.018569 0.548691 0.144882 0 . 1\n V V11 1 0.018571 0.889401 0.149507 0 . 1\n V V12 1 0.518571 0.110599 0.350493 0 . 1\n V V13 1 0.518571 0.110599 0.649508 0 . 1\n V V14 1 0.018571 0.889401 0.850493 0 . 1\n \n"}
|
V4 O10
1.0
3.625558 0.000000 0.000000
0.000000 4.717938 0.000000
0.000000 0.000000 11.563434
V O
4 10
direct
0.018571 0.889401 0.149507 V
0.518571 0.110599 0.350493 V
0.518571 0.110599 0.649508 V
0.018571 0.889401 0.850493 V
0.518570 0.991340 0.181661 O
0.018570 0.008660 0.318338 O
0.018570 0.008660 0.681661 O
0.518570 0.991340 0.818338 O
0.018569 0.548691 0.855117 O
0.518569 0.451309 0.644883 O
0.518569 0.451309 0.355118 O
0.518576 -0.000468 0.500000 O
0.018576 1.000468 0.000000 O
0.018569 0.548691 0.144882 O
|
[[5.35483951, 4.108e-05, 0.0007108500000000001], [-6.386e-05, 3.39991821, 0.00161228], [0.00106014, -0.0017844, 5.89568315]]
|
[[17.48875833, 0.00012654, 0.00324391], [2.159999999999999e-05, 4.18729133, -0.00036967], [0.0035932000000000004, -0.00376635, 19.32609342]]
| 2.21
| 4.88
| 13.67
| 1.135769
| false
|
mp-23237
|
BiF3
| 16
| 62
| 233.04124
|
Full Formula (Bi4 F12)
Reduced Formula: BiF3
abc : 5.010450 6.547458 7.103679
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- -------- -------- --------
0 Bi 0.970163 0.63471 0.75
1 Bi 0.470163 0.86529 0.25
2 Bi 0.529837 0.13471 0.75
3 Bi 0.029837 0.36529 0.25
4 F 0.351552 0.160718 0.439655
5 F 0.851552 0.339282 0.560345
6 F 0.148448 0.660718 0.060345
7 F 0.648448 0.839282 0.939655
8 F 0.637008 0.54054 0.25
9 F 0.137008 0.95946 0.75
10 F 0.862992 0.04054 0.25
11 F 0.362992 0.45946 0.75
12 F 0.351552 0.160718 0.060345
13 F 0.851552 0.339282 0.939655
14 F 0.148448 0.660718 0.439655
15 F 0.648448 0.839282 0.560345
| 4.68
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_BiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01044966
_cell_length_b 6.54745772
_cell_length_c 7.10367931
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiF3
_chemical_formula_sum 'Bi4 F12'
_cell_volume 233.041224247
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
F F1 1 0.351552 0.160718 0.439655 0 . 1
F F2 1 0.851552 0.339282 0.560345 0 . 1
F F3 1 0.148448 0.660718 0.060345 0 . 1
F F4 1 0.648448 0.839282 0.939655 0 . 1
F F5 1 0.637008 0.540540 0.250000 0 . 1
F F6 1 0.137008 0.959460 0.750000 0 . 1
F F7 1 0.862992 0.040540 0.250000 0 . 1
F F8 1 0.362992 0.459460 0.750000 0 . 1
F F9 1 0.351552 0.160718 0.060345 0 . 1
F F10 1 0.851552 0.339282 0.939655 0 . 1
F F11 1 0.148448 0.660718 0.439655 0 . 1
F F12 1 0.648448 0.839282 0.560345 0 . 1
Bi Bi13 1 0.970163 0.634710 0.750000 0 . 1
Bi Bi14 1 0.470163 0.865290 0.250000 0 . 1
Bi Bi15 1 0.529837 0.134710 0.750000 0 . 1
Bi Bi16 1 0.029837 0.365290 0.250000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 16*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 16, u'space_group': 62, u'material_id': u'mp-23237', u'point_group': u'mmm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'BiF3', u'poscar': u'Bi4 F12\n1.0\n5.010450 0.000000 0.000000\n0.000000 6.547458 0.000000\n0.000000 0.000000 7.103679\nBi F\n4 12\ndirect\n0.970163 0.634710 0.750000 Bi\n0.470163 0.865290 0.250000 Bi\n0.529837 0.134710 0.750000 Bi\n0.029837 0.365290 0.250000 Bi\n0.351552 0.160718 0.439655 F\n0.851552 0.339282 0.560345 F\n0.148448 0.660718 0.060345 F\n0.648448 0.839282 0.939655 F\n0.637008 0.540540 0.250000 F\n0.137008 0.959460 0.750000 F\n0.862992 0.040540 0.250000 F\n0.362992 0.459460 0.750000 F\n0.351552 0.160718 0.060345 F\n0.851552 0.339282 0.939655 F\n0.148448 0.660718 0.439655 F\n0.648448 0.839282 0.560345 F\n', u'potcar': u'Bi,F', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_BiF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.01044966\n_cell_length_b 6.54745772\n_cell_length_c 7.10367931\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiF3\n_chemical_formula_sum 'Bi4 F12'\n_cell_volume 233.041224247\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n F F1 1 0.351552 0.160718 0.439655 0 . 1\n F F2 1 0.851552 0.339282 0.560345 0 . 1\n F F3 1 0.148448 0.660718 0.060345 0 . 1\n F F4 1 0.648448 0.839282 0.939655 0 . 1\n F F5 1 0.637008 0.540540 0.250000 0 . 1\n F F6 1 0.137008 0.959460 0.750000 0 . 1\n F F7 1 0.862992 0.040540 0.250000 0 . 1\n F F8 1 0.362992 0.459460 0.750000 0 . 1\n F F9 1 0.351552 0.160718 0.060345 0 . 1\n F F10 1 0.851552 0.339282 0.939655 0 . 1\n F F11 1 0.148448 0.660718 0.439655 0 . 1\n F F12 1 0.648448 0.839282 0.560345 0 . 1\n Bi Bi13 1 0.970163 0.634710 0.750000 0 . 1\n Bi Bi14 1 0.470163 0.865290 0.250000 0 . 1\n Bi Bi15 1 0.529837 0.134710 0.750000 0 . 1\n Bi Bi16 1 0.029837 0.365290 0.250000 0 . 1\n \n"}
|
Bi4 F12
1.0
5.010450 0.000000 0.000000
0.000000 6.547458 0.000000
0.000000 0.000000 7.103679
Bi F
4 12
direct
0.970163 0.634710 0.750000 Bi
0.470163 0.865290 0.250000 Bi
0.529837 0.134710 0.750000 Bi
0.029837 0.365290 0.250000 Bi
0.351552 0.160718 0.439655 F
0.851552 0.339282 0.560345 F
0.148448 0.660718 0.060345 F
0.648448 0.839282 0.939655 F
0.637008 0.540540 0.250000 F
0.137008 0.959460 0.750000 F
0.862992 0.040540 0.250000 F
0.362992 0.459460 0.750000 F
0.351552 0.160718 0.060345 F
0.851552 0.339282 0.939655 F
0.148448 0.660718 0.439655 F
0.648448 0.839282 0.560345 F
|
[[3.3614770800000002, 0.0008767800000000001, -0.00041304], [-0.00076465, 3.65440865, -0.0002734], [0.00068419, 0.0002891, 3.6072632000000002]]
|
[[21.19653615, -0.00607916, -0.01042661], [-0.007720589999999, 40.67256316, 0.02331228], [-0.00932938, 0.02387478, 61.7039641]]
| 1.88
| 3.54
| 41.19
| 1.614792
| false
|
mp-1346
|
B6O
| 14
| 166
| 103.448872
|
Full Formula (B12 O2)
Reduced Formula: B6O
abc : 5.153484 5.153483 5.153483
angles: 63.106205 63.106212 63.106203
Sites (14)
# SP a b c
--- ---- -------- -------- --------
0 B 0.798829 0.323721 0.798829
1 B 0.798829 0.798829 0.323721
2 B 0.323721 0.798829 0.798829
3 B 0.676279 0.201171 0.201171
4 B 0.201171 0.676279 0.201171
5 B 0.201171 0.201171 0.676279
6 B 0.997697 0.666837 0.997697
7 B 0.997697 0.997697 0.666837
8 B 0.666837 0.997697 0.997697
9 B 0.333163 0.002303 0.002303
10 B 0.002303 0.333163 0.002303
11 B 0.002303 0.002303 0.333163
12 O 0.377733 0.377733 0.377733
13 O 0.622267 0.622267 0.622267
| 1.85
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_B6O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15348338012
_cell_length_b 5.15348337802
_cell_length_c 5.15348338347
_cell_angle_alpha 63.1062105537
_cell_angle_beta 63.1062105224
_cell_angle_gamma 63.1062105523
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural B6O
_chemical_formula_sum 'B12 O2'
_cell_volume 103.448876705
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
B B1 1 0.798829 0.323721 0.798829 0 . 1
B B2 1 0.798829 0.798829 0.323721 0 . 1
B B3 1 0.323721 0.798829 0.798829 0 . 1
B B4 1 0.676279 0.201171 0.201171 0 . 1
B B5 1 0.201171 0.676279 0.201171 0 . 1
B B6 1 0.201171 0.201171 0.676279 0 . 1
B B7 1 0.997697 0.666837 0.997697 0 . 1
B B8 1 0.997697 0.997697 0.666837 0 . 1
B B9 1 0.666837 0.997697 0.997697 0 . 1
B B10 1 0.333163 0.002303 0.002303 0 . 1
B B11 1 0.002303 0.333163 0.002303 0 . 1
B B12 1 0.002303 0.002303 0.333163 0 . 1
O O13 1 0.377733 0.377733 0.377733 0 . 1
O O14 1 0.622267 0.622267 0.622267 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 14*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 14, u'space_group': 166, u'material_id': u'mp-1346', u'point_group': u'-3m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'B6O', u'poscar': u'B12 O2\n1.0\n4.594875 -0.001987 2.333563\n1.431276 4.366271 2.333563\n-0.002744 -0.001987 5.153482\nB O\n12 2\ndirect\n0.798829 0.323721 0.798829 B\n0.798829 0.798829 0.323721 B\n0.323721 0.798829 0.798829 B\n0.676279 0.201171 0.201171 B\n0.201171 0.676279 0.201171 B\n0.201171 0.201171 0.676279 B\n0.997697 0.666837 0.997697 B\n0.997697 0.997697 0.666837 B\n0.666837 0.997697 0.997697 B\n0.333163 0.002303 0.002303 B\n0.002303 0.333163 0.002303 B\n0.002303 0.002303 0.333163 B\n0.377733 0.377733 0.377733 O\n0.622267 0.622267 0.622267 O\n', u'potcar': u'B,O', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_B6O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.15348338012\n_cell_length_b 5.15348337802\n_cell_length_c 5.15348338347\n_cell_angle_alpha 63.1062105537\n_cell_angle_beta 63.1062105224\n_cell_angle_gamma 63.1062105523\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B6O\n_chemical_formula_sum 'B12 O2'\n_cell_volume 103.448876705\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n B B1 1 0.798829 0.323721 0.798829 0 . 1\n B B2 1 0.798829 0.798829 0.323721 0 . 1\n B B3 1 0.323721 0.798829 0.798829 0 . 1\n B B4 1 0.676279 0.201171 0.201171 0 . 1\n B B5 1 0.201171 0.676279 0.201171 0 . 1\n B B6 1 0.201171 0.201171 0.676279 0 . 1\n B B7 1 0.997697 0.666837 0.997697 0 . 1\n B B8 1 0.997697 0.997697 0.666837 0 . 1\n B B9 1 0.666837 0.997697 0.997697 0 . 1\n B B10 1 0.333163 0.002303 0.002303 0 . 1\n B B11 1 0.002303 0.333163 0.002303 0 . 1\n B B12 1 0.002303 0.002303 0.333163 0 . 1\n O O13 1 0.377733 0.377733 0.377733 0 . 1\n O O14 1 0.622267 0.622267 0.622267 0 . 1\n \n"}
|
B12 O2
1.0
4.594875 -0.001987 2.333563
1.431276 4.366271 2.333563
-0.002744 -0.001987 5.153482
B O
12 2
direct
0.798829 0.323721 0.798829 B
0.798829 0.798829 0.323721 B
0.323721 0.798829 0.798829 B
0.676279 0.201171 0.201171 B
0.201171 0.676279 0.201171 B
0.201171 0.201171 0.676279 B
0.997697 0.666837 0.997697 B
0.997697 0.997697 0.666837 B
0.666837 0.997697 0.997697 B
0.333163 0.002303 0.002303 B
0.002303 0.333163 0.002303 B
0.002303 0.002303 0.333163 B
0.377733 0.377733 0.377733 O
0.622267 0.622267 0.622267 O
|
[[5.6895959099999995, 0.11497744, 0.25881438], [0.11497763, 5.61414146, 0.18743082], [0.25881348, 0.18743012, 5.95278643]]
|
[[6.40302367, -0.0038352900000000003, -0.008676889999999], [-0.0038351, 6.40560664, -0.006330479999999], [-0.008677790000000001, -0.006331179999999, 6.394107219999999]]
| 2.4
| 5.75
| 6.4
| 0.80618
| false
|
mp-1582
|
As2O3
| 20
| 14
| 363.328413
|
Full Formula (As8 O12)
Reduced Formula: As2O3
abc : 4.658531 5.659153 13.822793
angles: 90.000000 90.000000 94.425632
Sites (20)
# SP a b c
--- ---- --------- -------- --------
0 As 0.501798 0.129276 0.15553
1 As -0.001798 0.370724 0.65553
2 As 0.498202 0.870724 0.84447
3 As 1.0018 0.629276 0.34447
4 As 0.465658 0.243658 0.392339
5 As 0.034342 0.256342 0.892339
6 As 0.534342 0.756342 0.607661
7 As 0.965658 0.743658 0.107661
8 O 0.366923 0.535342 0.352643
9 O 0.133077 0.964658 0.852643
10 O 0.633077 0.464658 0.647357
11 O 0.866923 0.035342 0.147357
12 O 0.347811 0.840845 0.110258
13 O 0.152189 0.659155 0.610258
14 O 0.652189 0.159155 0.889742
15 O 0.847811 0.340845 0.389742
16 O 0.934042 0.564216 0.216306
17 O 0.565958 0.935784 0.716306
18 O 0.065958 0.435784 0.783694
19 O 0.434042 0.064216 0.283694
| 4.03
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_As2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65853147598
_cell_length_b 5.65915326582
_cell_length_c 13.8227928
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 94.4256317918
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural As2O3
_chemical_formula_sum 'As8 O12'
_cell_volume 363.328471487
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
O O1 1 0.366923 0.535342 0.352643 0 . 1
O O2 1 0.133077 0.964658 0.852643 0 . 1
O O3 1 0.633077 0.464658 0.647357 0 . 1
O O4 1 0.866923 0.035342 0.147357 0 . 1
O O5 1 0.347811 0.840845 0.110258 0 . 1
O O6 1 0.152189 0.659155 0.610258 0 . 1
O O7 1 0.652189 0.159155 0.889742 0 . 1
O O8 1 0.847811 0.340845 0.389742 0 . 1
O O9 1 0.934042 0.564216 0.216306 0 . 1
O O10 1 0.565958 0.935784 0.716306 0 . 1
O O11 1 0.065958 0.435784 0.783694 0 . 1
O O12 1 0.434042 0.064216 0.283694 0 . 1
As As13 1 0.501798 0.129276 0.155530 0 . 1
As As14 1 -0.001798 0.370724 0.655530 0 . 1
As As15 1 0.498202 0.870724 0.844470 0 . 1
As As16 1 1.001798 0.629276 0.344470 0 . 1
As As17 1 0.465658 0.243658 0.392339 0 . 1
As As18 1 0.034342 0.256342 0.892339 0 . 1
As As19 1 0.534342 0.756342 0.607661 0 . 1
As As20 1 0.965658 0.743658 0.107661 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 20*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 20, u'space_group': 14, u'material_id': u'mp-1582', u'point_group': u'2/m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'As2O3', u'poscar': u'As8 O12\n1.0\n4.658418 -0.032449 0.000000\n-0.397377 5.645184 0.000000\n0.000000 0.000000 13.822793\nAs O\n8 12\ndirect\n0.501798 0.129276 0.155530 As\n-0.001798 0.370724 0.655530 As\n0.498202 0.870724 0.844470 As\n1.001798 0.629276 0.344470 As\n0.465658 0.243658 0.392339 As\n0.034342 0.256342 0.892339 As\n0.534342 0.756342 0.607661 As\n0.965658 0.743658 0.107661 As\n0.366923 0.535342 0.352643 O\n0.133077 0.964658 0.852643 O\n0.633077 0.464658 0.647357 O\n0.866923 0.035342 0.147357 O\n0.347811 0.840845 0.110258 O\n0.152189 0.659155 0.610258 O\n0.652189 0.159155 0.889742 O\n0.847811 0.340845 0.389742 O\n0.934042 0.564216 0.216306 O\n0.565958 0.935784 0.716306 O\n0.065958 0.435784 0.783694 O\n0.434042 0.064216 0.283694 O\n', u'potcar': u'As,O', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_As2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65853147598\n_cell_length_b 5.65915326582\n_cell_length_c 13.8227928\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 94.4256317918\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As2O3\n_chemical_formula_sum 'As8 O12'\n_cell_volume 363.328471487\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n O O1 1 0.366923 0.535342 0.352643 0 . 1\n O O2 1 0.133077 0.964658 0.852643 0 . 1\n O O3 1 0.633077 0.464658 0.647357 0 . 1\n O O4 1 0.866923 0.035342 0.147357 0 . 1\n O O5 1 0.347811 0.840845 0.110258 0 . 1\n O O6 1 0.152189 0.659155 0.610258 0 . 1\n O O7 1 0.652189 0.159155 0.889742 0 . 1\n O O8 1 0.847811 0.340845 0.389742 0 . 1\n O O9 1 0.934042 0.564216 0.216306 0 . 1\n O O10 1 0.565958 0.935784 0.716306 0 . 1\n O O11 1 0.065958 0.435784 0.783694 0 . 1\n O O12 1 0.434042 0.064216 0.283694 0 . 1\n As As13 1 0.501798 0.129276 0.155530 0 . 1\n As As14 1 -0.001798 0.370724 0.655530 0 . 1\n As As15 1 0.498202 0.870724 0.844470 0 . 1\n As As16 1 1.001798 0.629276 0.344470 0 . 1\n As As17 1 0.465658 0.243658 0.392339 0 . 1\n As As18 1 0.034342 0.256342 0.892339 0 . 1\n As As19 1 0.534342 0.756342 0.607661 0 . 1\n As As20 1 0.965658 0.743658 0.107661 0 . 1\n \n"}
|
As8 O12
1.0
4.658418 -0.032449 0.000000
-0.397377 5.645184 0.000000
0.000000 0.000000 13.822793
As O
8 12
direct
0.501798 0.129276 0.155530 As
-0.001798 0.370724 0.655530 As
0.498202 0.870724 0.844470 As
1.001798 0.629276 0.344470 As
0.465658 0.243658 0.392339 As
0.034342 0.256342 0.892339 As
0.534342 0.756342 0.607661 As
0.965658 0.743658 0.107661 As
0.366923 0.535342 0.352643 O
0.133077 0.964658 0.852643 O
0.633077 0.464658 0.647357 O
0.866923 0.035342 0.147357 O
0.347811 0.840845 0.110258 O
0.152189 0.659155 0.610258 O
0.652189 0.159155 0.889742 O
0.847811 0.340845 0.389742 O
0.934042 0.564216 0.216306 O
0.565958 0.935784 0.716306 O
0.065958 0.435784 0.783694 O
0.434042 0.064216 0.283694 O
|
[[3.90494302, 0.04513064, 0.00012028000000000001], [0.04513851, 3.35509566, -6.336e-05], [0.00039063, 0.00026151, 3.28923709]]
|
[[8.06413564, -0.06944476000000001, -0.005329639999999], [-0.06943689, 5.953887099999999, -0.00759092], [-0.005059289999999, -0.0072660500000000005, 5.41504563]]
| 1.88
| 3.52
| 6.48
| 0.811575
| true
|
mp-28027
|
AsF3
| 16
| 33
| 286.027405
|
Full Formula (As4 F12)
Reduced Formula: AsF3
abc : 5.379914 7.117942 7.469265
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- -------- -------- --------
0 As 0.456586 0.215586 0.248132
1 As 0.543414 0.784414 0.748132
2 As 0.043414 0.715586 0.248132
3 As 0.956586 0.284414 0.748132
4 F 0.193259 0.320543 0.353255
5 F 0.806741 0.679457 0.853255
6 F 0.306741 0.820543 0.353255
7 F 0.693259 0.179457 0.853255
8 F 0.090089 0.06463 0.691005
9 F 0.909911 0.93537 0.191005
10 F 0.409911 0.56463 0.691005
11 F 0.590089 0.43537 0.191005
12 F 0.123284 0.306079 0.952808
13 F 0.876716 0.693921 0.452808
14 F 0.376716 0.806079 0.952808
15 F 0.623284 0.193921 0.452808
| 5.36
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_AsF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37991364
_cell_length_b 7.11794183
_cell_length_c 7.4692646
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsF3
_chemical_formula_sum 'As4 F12'
_cell_volume 286.027363836
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
F F1 1 0.193259 0.320543 0.353255 0 . 1
F F2 1 0.806741 0.679457 0.853255 0 . 1
F F3 1 0.306741 0.820543 0.353255 0 . 1
F F4 1 0.693259 0.179457 0.853255 0 . 1
F F5 1 0.090089 0.064630 0.691005 0 . 1
F F6 1 0.909911 0.935370 0.191005 0 . 1
F F7 1 0.409911 0.564630 0.691005 0 . 1
F F8 1 0.590089 0.435370 0.191005 0 . 1
F F9 1 0.123284 0.306079 0.952808 0 . 1
F F10 1 0.876716 0.693921 0.452808 0 . 1
F F11 1 0.376716 0.806079 0.952808 0 . 1
F F12 1 0.623284 0.193921 0.452808 0 . 1
As As13 1 0.456586 0.215586 0.248132 0 . 1
As As14 1 0.543414 0.784414 0.748132 0 . 1
As As15 1 0.043414 0.715586 0.248132 0 . 1
As As16 1 0.956586 0.284414 0.748132 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 16*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 16, u'space_group': 33, u'material_id': u'mp-28027', u'point_group': u'mm2', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'AsF3', u'poscar': u'As4 F12\n1.0\n5.379914 0.000000 0.000000\n0.000000 7.117942 0.000000\n0.000000 0.000000 7.469265\nAs F\n4 12\ndirect\n0.456586 0.215586 0.248132 As\n0.543414 0.784414 0.748132 As\n0.043414 0.715586 0.248132 As\n0.956586 0.284414 0.748132 As\n0.193259 0.320543 0.353255 F\n0.806741 0.679457 0.853255 F\n0.306741 0.820543 0.353255 F\n0.693259 0.179457 0.853255 F\n0.090089 0.064630 0.691005 F\n0.909911 0.935370 0.191005 F\n0.409911 0.564630 0.691005 F\n0.590089 0.435370 0.191005 F\n0.123284 0.306079 0.952808 F\n0.876716 0.693921 0.452808 F\n0.376716 0.806079 0.952808 F\n0.623284 0.193921 0.452808 F\n', u'potcar': u'As,F', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_AsF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.37991364\n_cell_length_b 7.11794183\n_cell_length_c 7.4692646\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsF3\n_chemical_formula_sum 'As4 F12'\n_cell_volume 286.027363836\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n F F1 1 0.193259 0.320543 0.353255 0 . 1\n F F2 1 0.806741 0.679457 0.853255 0 . 1\n F F3 1 0.306741 0.820543 0.353255 0 . 1\n F F4 1 0.693259 0.179457 0.853255 0 . 1\n F F5 1 0.090089 0.064630 0.691005 0 . 1\n F F6 1 0.909911 0.935370 0.191005 0 . 1\n F F7 1 0.409911 0.564630 0.691005 0 . 1\n F F8 1 0.590089 0.435370 0.191005 0 . 1\n F F9 1 0.123284 0.306079 0.952808 0 . 1\n F F10 1 0.876716 0.693921 0.452808 0 . 1\n F F11 1 0.376716 0.806079 0.952808 0 . 1\n F F12 1 0.623284 0.193921 0.452808 0 . 1\n As As13 1 0.456586 0.215586 0.248132 0 . 1\n As As14 1 0.543414 0.784414 0.748132 0 . 1\n As As15 1 0.043414 0.715586 0.248132 0 . 1\n As As16 1 0.956586 0.284414 0.748132 0 . 1\n \n"}
|
As4 F12
1.0
5.379914 0.000000 0.000000
0.000000 7.117942 0.000000
0.000000 0.000000 7.469265
As F
4 12
direct
0.456586 0.215586 0.248132 As
0.543414 0.784414 0.748132 As
0.043414 0.715586 0.248132 As
0.956586 0.284414 0.748132 As
0.193259 0.320543 0.353255 F
0.806741 0.679457 0.853255 F
0.306741 0.820543 0.353255 F
0.693259 0.179457 0.853255 F
0.090089 0.064630 0.691005 F
0.909911 0.935370 0.191005 F
0.409911 0.564630 0.691005 F
0.590089 0.435370 0.191005 F
0.123284 0.306079 0.952808 F
0.876716 0.693921 0.452808 F
0.376716 0.806079 0.952808 F
0.623284 0.193921 0.452808 F
|
[[2.21886862, 0.00016834, 0.00350965], [2.767e-05, 2.15100903, -0.00010455000000000001], [-0.00303024, -0.00038561, 2.19310609]]
|
[[9.03669893, 0.00079385, 0.1019974], [0.0006531800000000001, 3.20247996, -0.0031172500000000002], [0.09545751, -0.00339831, 3.46906389]]
| 1.48
| 2.19
| 5.24
| 0.719331
| false
|
mp-306
|
B2O3
| 15
| 152
| 147.972054
|
Full Formula (B6 O9)
Reduced Formula: B2O3
abc : 4.402575 4.402575 8.815268
angles: 90.000000 90.000000 120.000004
Sites (15)
# SP a b c
--- ---- -------- -------- --------
0 B 0.114697 0.26352 0.900248
1 B 0.148824 0.885303 0.566914
2 B 0.73648 0.851176 0.233581
3 B 0.552165 0.481959 0.681766
4 B 0.929794 0.447835 0.348433
5 B 0.518041 0.070206 0.0151
6 O 0.457181 0.200098 0.586766
7 O 0.799902 0.257083 0.9201
8 O 0.742917 0.542819 0.253433
9 O 0.333336 0.487736 0.790932
10 O 0.1544 0.666664 0.457599
11 O 0.512264 0.8456 0.124265
12 O 0.867004 0.790234 0.661954
13 O 0.92323 0.132996 0.328621
14 O 0.209766 0.07677 0.995288
| 6.3
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_B2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40257519
_cell_length_b 4.40257518883
_cell_length_c 8.81526782
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999999885
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural B2O3
_chemical_formula_sum 'B6 O9'
_cell_volume 147.972055642
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
B B1 1 0.114697 0.263520 0.900248 0 . 1
B B2 1 0.148824 0.885303 0.566914 0 . 1
B B3 1 0.736480 0.851176 0.233581 0 . 1
B B4 1 0.552165 0.481959 0.681766 0 . 1
B B5 1 0.929794 0.447835 0.348433 0 . 1
B B6 1 0.518041 0.070206 0.015100 0 . 1
O O7 1 0.457181 0.200098 0.586766 0 . 1
O O8 1 0.799902 0.257083 0.920100 0 . 1
O O9 1 0.742917 0.542819 0.253433 0 . 1
O O10 1 0.333336 0.487736 0.790932 0 . 1
O O11 1 0.154400 0.666664 0.457599 0 . 1
O O12 1 0.512264 0.845600 0.124265 0 . 1
O O13 1 0.867004 0.790234 0.661954 0 . 1
O O14 1 0.923230 0.132996 0.328621 0 . 1
O O15 1 0.209766 0.076770 0.995288 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 15*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 15, u'space_group': 152, u'material_id': u'mp-306', u'point_group': u'32', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'B2O3', u'poscar': u'B6 O9\n1.0\n4.402575 0.000000 0.000000\n-2.201288 3.812742 0.000000\n0.000000 0.000000 8.815268\nB O\n6 9\ndirect\n0.114697 0.263520 0.900248 B\n0.148824 0.885303 0.566914 B\n0.736480 0.851176 0.233581 B\n0.552165 0.481959 0.681766 B\n0.929794 0.447835 0.348433 B\n0.518041 0.070206 0.015100 B\n0.457181 0.200098 0.586766 O\n0.799902 0.257083 0.920100 O\n0.742917 0.542819 0.253433 O\n0.333336 0.487736 0.790932 O\n0.154400 0.666664 0.457599 O\n0.512264 0.845600 0.124265 O\n0.867004 0.790234 0.661954 O\n0.923230 0.132996 0.328621 O\n0.209766 0.076770 0.995288 O\n', u'potcar': u'B,O', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_B2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.40257519\n_cell_length_b 4.40257518883\n_cell_length_c 8.81526782\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.999999885\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B2O3\n_chemical_formula_sum 'B6 O9'\n_cell_volume 147.972055642\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n B B1 1 0.114697 0.263520 0.900248 0 . 1\n B B2 1 0.148824 0.885303 0.566914 0 . 1\n B B3 1 0.736480 0.851176 0.233581 0 . 1\n B B4 1 0.552165 0.481959 0.681766 0 . 1\n B B5 1 0.929794 0.447835 0.348433 0 . 1\n B B6 1 0.518041 0.070206 0.015100 0 . 1\n O O7 1 0.457181 0.200098 0.586766 0 . 1\n O O8 1 0.799902 0.257083 0.920100 0 . 1\n O O9 1 0.742917 0.542819 0.253433 0 . 1\n O O10 1 0.333336 0.487736 0.790932 0 . 1\n O O11 1 0.154400 0.666664 0.457599 0 . 1\n O O12 1 0.512264 0.845600 0.124265 0 . 1\n O O13 1 0.867004 0.790234 0.661954 0 . 1\n O O14 1 0.923230 0.132996 0.328621 0 . 1\n O O15 1 0.209766 0.076770 0.995288 0 . 1\n \n"}
|
B6 O9
1.0
4.402575 0.000000 0.000000
-2.201288 3.812742 0.000000
0.000000 0.000000 8.815268
B O
6 9
direct
0.114697 0.263520 0.900248 B
0.148824 0.885303 0.566914 B
0.736480 0.851176 0.233581 B
0.552165 0.481959 0.681766 B
0.929794 0.447835 0.348433 B
0.518041 0.070206 0.015100 B
0.457181 0.200098 0.586766 O
0.799902 0.257083 0.920100 O
0.742917 0.542819 0.253433 O
0.333336 0.487736 0.790932 O
0.154400 0.666664 0.457599 O
0.512264 0.845600 0.124265 O
0.867004 0.790234 0.661954 O
0.923230 0.132996 0.328621 O
0.209766 0.076770 0.995288 O
|
[[2.72315876, 1.8880000000000002e-05, 3.0430000000000005e-05], [-2.161e-05, 2.7231454299999998, 4.66e-06], [-2.08e-05, -1.077e-05, 2.7141441]]
|
[[4.899821660000001, 0.00126285, 0.00117414], [0.00122236, 4.903262120000001, -0.00218435], [0.00112291, -0.002199779999999, 4.55760321]]
| 1.65
| 2.72
| 4.79
| 0.680336
| false
|
mp-730
|
P2Pt
| 12
| 205
| 190.583786
|
Full Formula (P8 Pt4)
Reduced Formula: P2Pt
abc : 5.754779 5.754779 5.754779
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 P 0.389965 0.389965 0.389965
1 P 0.110035 0.610035 0.889965
2 P 0.889965 0.110035 0.610035
3 P 0.610035 0.889965 0.110035
4 P 0.610035 0.610035 0.610035
5 P 0.889965 0.389965 0.110035
6 P 0.110035 0.889965 0.389965
7 P 0.389965 0.110035 0.889965
8 Pt 0 0 0
9 Pt 0.5 0 0.5
10 Pt 0.5 0.5 0
11 Pt 0 0.5 0.5
| 1.02
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_P2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75477911
_cell_length_b 5.75477911
_cell_length_c 5.75477911
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2Pt
_chemical_formula_sum 'P8 Pt4'
_cell_volume 190.58379707
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
P P1 1 0.389965 0.389965 0.389965 0 . 1
P P2 1 0.110035 0.610035 0.889965 0 . 1
P P3 1 0.889965 0.110035 0.610035 0 . 1
P P4 1 0.610035 0.889965 0.110035 0 . 1
P P5 1 0.610035 0.610035 0.610035 0 . 1
P P6 1 0.889965 0.389965 0.110035 0 . 1
P P7 1 0.110035 0.889965 0.389965 0 . 1
P P8 1 0.389965 0.110035 0.889965 0 . 1
Pt Pt9 1 0.000000 0.000000 0.000000 0 . 1
Pt Pt10 1 0.500000 0.000000 0.500000 0 . 1
Pt Pt11 1 0.500000 0.500000 0.000000 0 . 1
Pt Pt12 1 0.000000 0.500000 0.500000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 205, u'material_id': u'mp-730', u'point_group': u'm-3', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'P2Pt', u'poscar': u'P8 Pt4\n1.0\n5.754779 0.000000 0.000000\n0.000000 5.754779 0.000000\n0.000000 0.000000 5.754779\nP Pt\n8 4\ndirect\n0.389965 0.389965 0.389965 P\n0.110035 0.610035 0.889965 P\n0.889965 0.110035 0.610035 P\n0.610035 0.889965 0.110035 P\n0.610035 0.610035 0.610035 P\n0.889965 0.389965 0.110035 P\n0.110035 0.889965 0.389965 P\n0.389965 0.110035 0.889965 P\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n', u'potcar': u'P,Pt', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_P2Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.75477911\n_cell_length_b 5.75477911\n_cell_length_c 5.75477911\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P2Pt\n_chemical_formula_sum 'P8 Pt4'\n_cell_volume 190.58379707\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n P P1 1 0.389965 0.389965 0.389965 0 . 1\n P P2 1 0.110035 0.610035 0.889965 0 . 1\n P P3 1 0.889965 0.110035 0.610035 0 . 1\n P P4 1 0.610035 0.889965 0.110035 0 . 1\n P P5 1 0.610035 0.610035 0.610035 0 . 1\n P P6 1 0.889965 0.389965 0.110035 0 . 1\n P P7 1 0.110035 0.889965 0.389965 0 . 1\n P P8 1 0.389965 0.110035 0.889965 0 . 1\n Pt Pt9 1 0.000000 0.000000 0.000000 0 . 1\n Pt Pt10 1 0.500000 0.000000 0.500000 0 . 1\n Pt Pt11 1 0.500000 0.500000 0.000000 0 . 1\n Pt Pt12 1 0.000000 0.500000 0.500000 0 . 1\n \n"}
|
P8 Pt4
1.0
5.754779 0.000000 0.000000
0.000000 5.754779 0.000000
0.000000 0.000000 5.754779
P Pt
8 4
direct
0.389965 0.389965 0.389965 P
0.110035 0.610035 0.889965 P
0.889965 0.110035 0.610035 P
0.610035 0.889965 0.110035 P
0.610035 0.610035 0.610035 P
0.889965 0.389965 0.110035 P
0.110035 0.889965 0.389965 P
0.389965 0.110035 0.889965 P
0.000000 0.000000 0.000000 Pt
0.500000 0.000000 0.500000 Pt
0.500000 0.500000 0.000000 Pt
0.000000 0.500000 0.500000 Pt
|
[[19.64532909, -0.00019772, -0.00032394], [0.00041148, 19.645831049999998, 0.00067284], [0.00057122, 0.00035668, 19.64520116]]
|
[[22.827492460000002, -4.601e-05, -0.00466429], [0.00056319, 22.82870631, -0.0015550999999990002], [-0.00376913, -0.0018712599999990002, 22.82865846]]
| 4.43
| 19.65
| 22.83
| 1.358506
| false
|
mp-23291
|
PbCl2
| 12
| 62
| 333.735241
|
Full Formula (Pb4 Cl8)
Reduced Formula: PbCl2
abc : 4.579241 7.789873 9.355741
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- -------- --------
0 Pb 0.25 0.764558 0.415922
1 Pb 0.75 0.235442 0.584078
2 Pb 0.25 0.264558 0.084078
3 Pb 0.75 0.735442 0.915922
4 Cl 0.25 0.988497 0.654463
5 Cl 0.75 0.011503 0.345537
6 Cl 0.25 0.488497 0.845537
7 Cl 0.75 0.511503 0.154463
8 Cl 0.75 0.142144 0.91726
9 Cl 0.25 0.857856 0.08274
10 Cl 0.75 0.642144 0.58274
11 Cl 0.25 0.357856 0.41726
| 3.79
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_PbCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57924101
_cell_length_b 7.78987344
_cell_length_c 9.35574134
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbCl2
_chemical_formula_sum 'Pb4 Cl8'
_cell_volume 333.735272448
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Cl Cl1 1 0.250000 0.988497 0.654463 0 . 1
Cl Cl2 1 0.750000 0.011503 0.345537 0 . 1
Cl Cl3 1 0.250000 0.488497 0.845537 0 . 1
Cl Cl4 1 0.750000 0.511503 0.154463 0 . 1
Cl Cl5 1 0.750000 0.142144 0.917260 0 . 1
Cl Cl6 1 0.250000 0.857856 0.082740 0 . 1
Cl Cl7 1 0.750000 0.642144 0.582740 0 . 1
Cl Cl8 1 0.250000 0.357856 0.417260 0 . 1
Pb Pb9 1 0.250000 0.764558 0.415922 0 . 1
Pb Pb10 1 0.750000 0.235442 0.584078 0 . 1
Pb Pb11 1 0.250000 0.264558 0.084078 0 . 1
Pb Pb12 1 0.750000 0.735442 0.915922 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 62, u'material_id': u'mp-23291', u'point_group': u'mmm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'PbCl2', u'poscar': u'Pb4 Cl8\n1.0\n4.579241 0.000000 0.000000\n0.000000 7.789873 0.000000\n0.000000 0.000000 9.355741\nPb Cl\n4 8\ndirect\n0.250000 0.764558 0.415922 Pb\n0.750000 0.235442 0.584078 Pb\n0.250000 0.264558 0.084078 Pb\n0.750000 0.735442 0.915922 Pb\n0.250000 0.988497 0.654463 Cl\n0.750000 0.011503 0.345537 Cl\n0.250000 0.488497 0.845537 Cl\n0.750000 0.511503 0.154463 Cl\n0.750000 0.142144 0.917260 Cl\n0.250000 0.857856 0.082740 Cl\n0.750000 0.642144 0.582740 Cl\n0.250000 0.357856 0.417260 Cl\n', u'potcar': u'Pb_d,Cl', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_PbCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57924101\n_cell_length_b 7.78987344\n_cell_length_c 9.35574134\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbCl2\n_chemical_formula_sum 'Pb4 Cl8'\n_cell_volume 333.735272448\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Cl Cl1 1 0.250000 0.988497 0.654463 0 . 1\n Cl Cl2 1 0.750000 0.011503 0.345537 0 . 1\n Cl Cl3 1 0.250000 0.488497 0.845537 0 . 1\n Cl Cl4 1 0.750000 0.511503 0.154463 0 . 1\n Cl Cl5 1 0.750000 0.142144 0.917260 0 . 1\n Cl Cl6 1 0.250000 0.857856 0.082740 0 . 1\n Cl Cl7 1 0.750000 0.642144 0.582740 0 . 1\n Cl Cl8 1 0.250000 0.357856 0.417260 0 . 1\n Pb Pb9 1 0.250000 0.764558 0.415922 0 . 1\n Pb Pb10 1 0.750000 0.235442 0.584078 0 . 1\n Pb Pb11 1 0.250000 0.264558 0.084078 0 . 1\n Pb Pb12 1 0.750000 0.735442 0.915922 0 . 1\n \n"}
|
Pb4 Cl8
1.0
4.579241 0.000000 0.000000
0.000000 7.789873 0.000000
0.000000 0.000000 9.355741
Pb Cl
4 8
direct
0.250000 0.764558 0.415922 Pb
0.750000 0.235442 0.584078 Pb
0.250000 0.264558 0.084078 Pb
0.750000 0.735442 0.915922 Pb
0.250000 0.988497 0.654463 Cl
0.750000 0.011503 0.345537 Cl
0.250000 0.488497 0.845537 Cl
0.750000 0.511503 0.154463 Cl
0.750000 0.142144 0.917260 Cl
0.250000 0.857856 0.082740 Cl
0.750000 0.642144 0.582740 Cl
0.250000 0.357856 0.417260 Cl
|
[[4.93473294, 0.00038779, 0.0017916100000000001], [0.00027233, 4.74918681, 0.00266006], [0.00068862, 0.00039675, 4.45497621]]
|
[[47.939618960000004, -0.00646031, -0.00031404], [-0.00657577, 42.071684129999994, -0.007301419999999], [-0.0014170300000000001, -0.00956473, 13.644725769999999]]
| 2.17
| 4.71
| 34.55
| 1.538448
| false
|
mp-554089
|
SiO2
| 12
| 33
| 181.163943
|
Full Formula (Si4 O8)
Reduced Formula: SiO2
abc : 5.064598 5.082290 7.038293
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.999571 0.045523 0.624829
1 Si 0.499571 0.454477 0.124829
2 Si 0.499571 0.954477 0.375171
3 Si 0.999571 0.545523 0.875171
4 O 0.447258 0.655751 0.30101
5 O 0.947258 0.344249 0.69899
6 O 0.447258 0.155751 0.19899
7 O 0.303181 0.515959 0.947686
8 O 0.803181 0.984041 0.447686
9 O 0.947258 0.844249 0.80101
10 O 0.303181 0.015959 0.552314
11 O 0.803181 0.484041 0.052314
| 5.66
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06459772
_cell_length_b 5.08228974
_cell_length_c 7.03829278
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si4 O8'
_cell_volume 181.163917907
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Si Si1 1 0.999571 0.045523 0.624829 0 . 1
Si Si2 1 0.499571 0.454477 0.124829 0 . 1
Si Si3 1 0.499571 0.954477 0.375171 0 . 1
Si Si4 1 0.999571 0.545523 0.875171 0 . 1
O O5 1 0.447258 0.655751 0.301010 0 . 1
O O6 1 0.947258 0.344249 0.698990 0 . 1
O O7 1 0.447258 0.155751 0.198990 0 . 1
O O8 1 0.303181 0.515959 0.947686 0 . 1
O O9 1 0.803181 0.984041 0.447686 0 . 1
O O10 1 0.947258 0.844249 0.801010 0 . 1
O O11 1 0.303181 0.015959 0.552314 0 . 1
O O12 1 0.803181 0.484041 0.052314 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 33, u'material_id': u'mp-554089', u'point_group': u'mm2', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'SiO2', u'poscar': u'Si4 O8\n1.0\n5.064598 0.000000 0.000000\n0.000000 5.082290 0.000000\n0.000000 0.000000 7.038293\nSi O\n4 8\ndirect\n0.999571 0.045523 0.624829 Si\n0.499571 0.454477 0.124829 Si\n0.499571 0.954477 0.375171 Si\n0.999571 0.545523 0.875171 Si\n0.447258 0.655751 0.301010 O\n0.947258 0.344249 0.698990 O\n0.447258 0.155751 0.198990 O\n0.303181 0.515959 0.947686 O\n0.803181 0.984041 0.447686 O\n0.947258 0.844249 0.801010 O\n0.303181 0.015959 0.552314 O\n0.803181 0.484041 0.052314 O\n', u'potcar': u'Si,O', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.06459772\n_cell_length_b 5.08228974\n_cell_length_c 7.03829278\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si4 O8'\n_cell_volume 181.163917907\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Si Si1 1 0.999571 0.045523 0.624829 0 . 1\n Si Si2 1 0.499571 0.454477 0.124829 0 . 1\n Si Si3 1 0.499571 0.954477 0.375171 0 . 1\n Si Si4 1 0.999571 0.545523 0.875171 0 . 1\n O O5 1 0.447258 0.655751 0.301010 0 . 1\n O O6 1 0.947258 0.344249 0.698990 0 . 1\n O O7 1 0.447258 0.155751 0.198990 0 . 1\n O O8 1 0.303181 0.515959 0.947686 0 . 1\n O O9 1 0.803181 0.984041 0.447686 0 . 1\n O O10 1 0.947258 0.844249 0.801010 0 . 1\n O O11 1 0.303181 0.015959 0.552314 0 . 1\n O O12 1 0.803181 0.484041 0.052314 0 . 1\n \n"}
|
Si4 O8
1.0
5.064598 0.000000 0.000000
0.000000 5.082290 0.000000
0.000000 0.000000 7.038293
Si O
4 8
direct
0.999571 0.045523 0.624829 Si
0.499571 0.454477 0.124829 Si
0.499571 0.954477 0.375171 Si
0.999571 0.545523 0.875171 Si
0.447258 0.655751 0.301010 O
0.947258 0.344249 0.698990 O
0.447258 0.155751 0.198990 O
0.303181 0.515959 0.947686 O
0.803181 0.984041 0.447686 O
0.947258 0.844249 0.801010 O
0.303181 0.015959 0.552314 O
0.803181 0.484041 0.052314 O
|
[[2.25303316, 0.00745425, -0.0038250999999999997], [-0.00741483, 2.25056858, -0.00211843], [0.00535232, -0.00079909, 2.23653755]]
|
[[4.03310438, -0.003437679999999, 0.005138520000000001], [-0.018306760000000002, 4.10427498, -0.0028471900000000003], [0.014315940000000001, -0.001527849999999, 3.84274212]]
| 1.5
| 2.25
| 3.99
| 0.600973
| false
|
mp-409
|
NaS
| 12
| 189
| 275.730756
|
Full Formula (Na6 S6)
Reduced Formula: NaS
abc : 7.684991 7.684990 5.390982
angles: 90.000000 90.000000 119.999998
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Na 0.310468 0 0
1 Na 0.689532 0.689532 0
2 Na 0 0.310468 0
3 Na 0.644014 0 0.5
4 Na 0.355986 0.355986 0.5
5 Na 0 0.644014 0.5
6 S 0 0 0.301771
7 S 0 0 0.698229
8 S 0.333333 0.666667 0.199757
9 S 0.333333 0.666667 0.800243
10 S 0.666667 0.333333 0.800243
11 S 0.666667 0.333333 0.199757
| 0.87
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_NaS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.6849909
_cell_length_b 7.68499090238
_cell_length_c 5.39098243
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.99999999
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaS
_chemical_formula_sum 'Na6 S6'
_cell_volume 275.730788922
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Na Na1 1 0.310468 0.000000 0.000000 0 . 1
Na Na2 1 0.689532 0.689532 0.000000 0 . 1
Na Na3 1 0.000000 0.310468 0.000000 0 . 1
Na Na4 1 0.644014 0.000000 0.500000 0 . 1
Na Na5 1 0.355986 0.355986 0.500000 0 . 1
Na Na6 1 0.000000 0.644014 0.500000 0 . 1
S S7 1 0.000000 0.000000 0.301771 0 . 1
S S8 1 0.000000 0.000000 0.698229 0 . 1
S S9 1 0.333333 0.666667 0.199757 0 . 1
S S10 1 0.333333 0.666667 0.800243 0 . 1
S S11 1 0.666667 0.333333 0.800243 0 . 1
S S12 1 0.666667 0.333333 0.199757 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 189, u'material_id': u'mp-409', u'point_group': u'-6m2', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'NaS', u'poscar': u'Na6 S6\n1.0\n7.684991 0.000000 0.000000\n-3.842495 6.655397 0.000000\n0.000000 0.000000 5.390982\nNa S\n6 6\ndirect\n0.310468 0.000000 0.000000 Na\n0.689532 0.689532 0.000000 Na\n0.000000 0.310468 0.000000 Na\n0.644014 0.000000 0.500000 Na\n0.355986 0.355986 0.500000 Na\n0.000000 0.644014 0.500000 Na\n0.000000 0.000000 0.301771 S\n0.000000 0.000000 0.698229 S\n0.333333 0.666667 0.199757 S\n0.333333 0.666667 0.800243 S\n0.666667 0.333333 0.800243 S\n0.666667 0.333333 0.199757 S\n', u'potcar': u'Na_pv,S', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_NaS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6849909\n_cell_length_b 7.68499090238\n_cell_length_c 5.39098243\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99999999\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaS\n_chemical_formula_sum 'Na6 S6'\n_cell_volume 275.730788922\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Na Na1 1 0.310468 0.000000 0.000000 0 . 1\n Na Na2 1 0.689532 0.689532 0.000000 0 . 1\n Na Na3 1 0.000000 0.310468 0.000000 0 . 1\n Na Na4 1 0.644014 0.000000 0.500000 0 . 1\n Na Na5 1 0.355986 0.355986 0.500000 0 . 1\n Na Na6 1 0.000000 0.644014 0.500000 0 . 1\n S S7 1 0.000000 0.000000 0.301771 0 . 1\n S S8 1 0.000000 0.000000 0.698229 0 . 1\n S S9 1 0.333333 0.666667 0.199757 0 . 1\n S S10 1 0.333333 0.666667 0.800243 0 . 1\n S S11 1 0.666667 0.333333 0.800243 0 . 1\n S S12 1 0.666667 0.333333 0.199757 0 . 1\n \n"}
|
Na6 S6
1.0
7.684991 0.000000 0.000000
-3.842495 6.655397 0.000000
0.000000 0.000000 5.390982
Na S
6 6
direct
0.310468 0.000000 0.000000 Na
0.689532 0.689532 0.000000 Na
0.000000 0.310468 0.000000 Na
0.644014 0.000000 0.500000 Na
0.355986 0.355986 0.500000 Na
0.000000 0.644014 0.500000 Na
0.000000 0.000000 0.301771 S
0.000000 0.000000 0.698229 S
0.333333 0.666667 0.199757 S
0.333333 0.666667 0.800243 S
0.666667 0.333333 0.800243 S
0.666667 0.333333 0.199757 S
|
[[3.13375131, 0.00030466, -1.662e-05], [-0.0009603999999999999, 3.13217978, 7.349999999999999e-06], [-1.8750000000000002e-05, -9.99e-06, 4.79339572]]
|
[[6.13692351, 0.0036092100000000003, 1.2219999999999991e-05], [0.002344149999999, 6.15433508, -1.3630000000000002e-05], [1.009e-05, -3.0969999999999997e-05, 9.986580400000001]]
| 1.92
| 3.69
| 7.43
| 0.870989
| false
|
mp-7440
|
NaP
| 16
| 19
| 349.265992
|
Full Formula (Na8 P8)
Reduced Formula: NaP
abc : 5.669552 6.064427 10.158224
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- -------- -------- --------
0 Na 0.095241 0.585984 0.965521
1 Na 0.595241 0.414016 0.534479
2 Na 0.404759 0.085984 0.034479
3 Na 0.904759 0.914016 0.465521
4 Na 0.365783 0.864714 0.667918
5 Na 0.865783 0.135286 0.832082
6 Na 0.134217 0.364714 0.332082
7 Na 0.634217 0.635286 0.167918
8 P 0.862857 0.692071 0.715445
9 P 0.362857 0.307929 0.784555
10 P 0.637143 0.192071 0.284555
11 P 0.137143 0.807929 0.215445
12 P 0.597405 0.570894 0.865551
13 P 0.097405 0.429106 0.634449
14 P 0.902595 0.070894 0.134449
15 P 0.402595 0.929106 0.365551
| 0.87
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_NaP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66955242
_cell_length_b 6.06442713
_cell_length_c 10.15822402
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaP
_chemical_formula_sum 'Na8 P8'
_cell_volume 349.266026322
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Na Na1 1 0.095241 0.585984 0.965521 0 . 1
Na Na2 1 0.595241 0.414016 0.534479 0 . 1
Na Na3 1 0.404759 0.085984 0.034479 0 . 1
Na Na4 1 0.904759 0.914016 0.465521 0 . 1
Na Na5 1 0.365783 0.864714 0.667918 0 . 1
Na Na6 1 0.865783 0.135286 0.832082 0 . 1
Na Na7 1 0.134217 0.364714 0.332082 0 . 1
Na Na8 1 0.634217 0.635286 0.167918 0 . 1
P P9 1 0.862857 0.692071 0.715445 0 . 1
P P10 1 0.362857 0.307929 0.784555 0 . 1
P P11 1 0.637143 0.192071 0.284555 0 . 1
P P12 1 0.137143 0.807929 0.215445 0 . 1
P P13 1 0.597405 0.570894 0.865551 0 . 1
P P14 1 0.097405 0.429106 0.634449 0 . 1
P P15 1 0.902595 0.070894 0.134449 0 . 1
P P16 1 0.402595 0.929106 0.365551 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 16*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 16, u'space_group': 19, u'material_id': u'mp-7440', u'point_group': u'222', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'NaP', u'poscar': u'Na8 P8\n1.0\n5.669552 0.000000 0.000000\n0.000000 6.064427 0.000000\n0.000000 0.000000 10.158224\nNa P\n8 8\ndirect\n0.095241 0.585984 0.965521 Na\n0.595241 0.414016 0.534479 Na\n0.404759 0.085984 0.034479 Na\n0.904759 0.914016 0.465521 Na\n0.365783 0.864714 0.667918 Na\n0.865783 0.135286 0.832082 Na\n0.134217 0.364714 0.332082 Na\n0.634217 0.635286 0.167918 Na\n0.862857 0.692071 0.715445 P\n0.362857 0.307929 0.784555 P\n0.637143 0.192071 0.284555 P\n0.137143 0.807929 0.215445 P\n0.597405 0.570894 0.865551 P\n0.097405 0.429106 0.634449 P\n0.902595 0.070894 0.134449 P\n0.402595 0.929106 0.365551 P\n', u'potcar': u'Na_pv,P', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_NaP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.66955242\n_cell_length_b 6.06442713\n_cell_length_c 10.15822402\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaP\n_chemical_formula_sum 'Na8 P8'\n_cell_volume 349.266026322\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Na Na1 1 0.095241 0.585984 0.965521 0 . 1\n Na Na2 1 0.595241 0.414016 0.534479 0 . 1\n Na Na3 1 0.404759 0.085984 0.034479 0 . 1\n Na Na4 1 0.904759 0.914016 0.465521 0 . 1\n Na Na5 1 0.365783 0.864714 0.667918 0 . 1\n Na Na6 1 0.865783 0.135286 0.832082 0 . 1\n Na Na7 1 0.134217 0.364714 0.332082 0 . 1\n Na Na8 1 0.634217 0.635286 0.167918 0 . 1\n P P9 1 0.862857 0.692071 0.715445 0 . 1\n P P10 1 0.362857 0.307929 0.784555 0 . 1\n P P11 1 0.637143 0.192071 0.284555 0 . 1\n P P12 1 0.137143 0.807929 0.215445 0 . 1\n P P13 1 0.597405 0.570894 0.865551 0 . 1\n P P14 1 0.097405 0.429106 0.634449 0 . 1\n P P15 1 0.902595 0.070894 0.134449 0 . 1\n P P16 1 0.402595 0.929106 0.365551 0 . 1\n \n"}
|
Na8 P8
1.0
5.669552 0.000000 0.000000
0.000000 6.064427 0.000000
0.000000 0.000000 10.158224
Na P
8 8
direct
0.095241 0.585984 0.965521 Na
0.595241 0.414016 0.534479 Na
0.404759 0.085984 0.034479 Na
0.904759 0.914016 0.465521 Na
0.365783 0.864714 0.667918 Na
0.865783 0.135286 0.832082 Na
0.134217 0.364714 0.332082 Na
0.634217 0.635286 0.167918 Na
0.862857 0.692071 0.715445 P
0.362857 0.307929 0.784555 P
0.637143 0.192071 0.284555 P
0.137143 0.807929 0.215445 P
0.597405 0.570894 0.865551 P
0.097405 0.429106 0.634449 P
0.902595 0.070894 0.134449 P
0.402595 0.929106 0.365551 P
|
[[10.62697816, 0.00238155, 0.011824340000000001], [-0.00057757, 6.98537072, 0.00014675000000000002], [-0.01104657, -0.00016788, 6.93818012]]
|
[[16.80747685, -0.005225540000000001, 0.004825339999999], [-0.00818466, 16.92485667, 0.0038656100000000002], [-0.01804557, 0.00355098, 12.242910810000001]]
| 2.86
| 8.18
| 15.33
| 1.185542
| false
|
mp-7457
|
SnF2
| 12
| 92
| 232.28839
|
Full Formula (Sn4 F8)
Reduced Formula: SnF2
abc : 5.230188 5.230188 8.491666
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Sn 0.003779 0.003779 0.5
1 Sn 0.496221 0.503779 0.75
2 Sn 0.503779 0.496221 0.25
3 Sn 0.996221 0.996221 0
4 F 0.743306 0.857917 0.328532
5 F 0.256694 0.142083 0.828532
6 F 0.857917 0.743306 0.671468
7 F 0.357917 0.756694 0.078532
8 F 0.142083 0.256694 0.171468
9 F 0.243306 0.642083 0.421468
10 F 0.756694 0.357917 0.921468
11 F 0.642083 0.243306 0.578532
| 3.25
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_SnF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23018752
_cell_length_b 5.23018752
_cell_length_c 8.49166622
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnF2
_chemical_formula_sum 'Sn4 F8'
_cell_volume 232.288353304
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
F F1 1 0.743306 0.857917 0.328532 0 . 1
F F2 1 0.256694 0.142083 0.828532 0 . 1
F F3 1 0.857917 0.743306 0.671468 0 . 1
F F4 1 0.357917 0.756694 0.078532 0 . 1
F F5 1 0.142083 0.256694 0.171468 0 . 1
F F6 1 0.243306 0.642083 0.421468 0 . 1
F F7 1 0.756694 0.357917 0.921468 0 . 1
F F8 1 0.642083 0.243306 0.578532 0 . 1
Sn Sn9 1 0.003779 0.003779 0.500000 0 . 1
Sn Sn10 1 0.496221 0.503779 0.750000 0 . 1
Sn Sn11 1 0.503779 0.496221 0.250000 0 . 1
Sn Sn12 1 0.996221 0.996221 0.000000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 92, u'material_id': u'mp-7457', u'point_group': u'422', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'SnF2', u'poscar': u'Sn4 F8\n1.0\n5.230188 0.000000 0.000000\n0.000000 5.230188 0.000000\n0.000000 0.000000 8.491666\nSn F\n4 8\ndirect\n0.003779 0.003779 0.500000 Sn\n0.496221 0.503779 0.750000 Sn\n0.503779 0.496221 0.250000 Sn\n0.996221 0.996221 0.000000 Sn\n0.743306 0.857917 0.328532 F\n0.256694 0.142083 0.828532 F\n0.857917 0.743306 0.671468 F\n0.357917 0.756694 0.078532 F\n0.142083 0.256694 0.171468 F\n0.243306 0.642083 0.421468 F\n0.756694 0.357917 0.921468 F\n0.642083 0.243306 0.578532 F\n', u'potcar': u'Sn_d,F', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_SnF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.23018752\n_cell_length_b 5.23018752\n_cell_length_c 8.49166622\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnF2\n_chemical_formula_sum 'Sn4 F8'\n_cell_volume 232.288353304\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n F F1 1 0.743306 0.857917 0.328532 0 . 1\n F F2 1 0.256694 0.142083 0.828532 0 . 1\n F F3 1 0.857917 0.743306 0.671468 0 . 1\n F F4 1 0.357917 0.756694 0.078532 0 . 1\n F F5 1 0.142083 0.256694 0.171468 0 . 1\n F F6 1 0.243306 0.642083 0.421468 0 . 1\n F F7 1 0.756694 0.357917 0.921468 0 . 1\n F F8 1 0.642083 0.243306 0.578532 0 . 1\n Sn Sn9 1 0.003779 0.003779 0.500000 0 . 1\n Sn Sn10 1 0.496221 0.503779 0.750000 0 . 1\n Sn Sn11 1 0.503779 0.496221 0.250000 0 . 1\n Sn Sn12 1 0.996221 0.996221 0.000000 0 . 1\n \n"}
|
Sn4 F8
1.0
5.230188 0.000000 0.000000
0.000000 5.230188 0.000000
0.000000 0.000000 8.491666
Sn F
4 8
direct
0.003779 0.003779 0.500000 Sn
0.496221 0.503779 0.750000 Sn
0.503779 0.496221 0.250000 Sn
0.996221 0.996221 0.000000 Sn
0.743306 0.857917 0.328532 F
0.256694 0.142083 0.828532 F
0.857917 0.743306 0.671468 F
0.357917 0.756694 0.078532 F
0.142083 0.256694 0.171468 F
0.243306 0.642083 0.421468 F
0.756694 0.357917 0.921468 F
0.642083 0.243306 0.578532 F
|
[[3.31123554, 0.00186818, -0.00321531], [-0.00156112, 3.31187845, 0.00097288], [0.00353775, 0.00099285, 3.33633291]]
|
[[14.24601884, 0.0006331100000000001, 0.05677771], [-0.00279619, 14.25198484, 0.00446799], [0.06353077, 0.00448796, 17.10945699]]
| 1.82
| 3.32
| 15.2
| 1.181844
| false
|
mp-2858
|
ZrO2
| 12
| 14
| 147.11041
|
Full Formula (Zr4 O8)
Reduced Formula: ZrO2
abc : 5.233649 5.268460 5.418476
angles: 90.000000 100.054843 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- ---------
0 Zr 0.724019 0.95582 0.789744
1 Zr 0.724019 0.54418 0.289744
2 Zr 0.275981 0.45582 0.710256
3 Zr 0.275981 0.04418 0.210256
4 O 0.061015 0.180178 0.854613
5 O 0.061015 0.319822 0.354613
6 O 0.54701 0.255674 0.021936
7 O 0.45299 0.755674 0.478064
8 O 0.54701 0.244326 0.521936
9 O 0.45299 0.744326 -0.021936
10 O 0.938985 0.680178 0.645387
11 O 0.938985 0.819822 0.145387
| 3.47
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_ZrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23364915111
_cell_length_b 5.2684599
_cell_length_c 5.41847620703
_cell_angle_alpha 90.0
_cell_angle_beta 100.054845177
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrO2
_chemical_formula_sum 'Zr4 O8'
_cell_volume 147.110410117
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Zr Zr1 1 0.724019 0.955820 0.789744 0 . 1
Zr Zr2 1 0.724019 0.544180 0.289744 0 . 1
Zr Zr3 1 0.275981 0.455820 0.710256 0 . 1
Zr Zr4 1 0.275981 0.044180 0.210256 0 . 1
O O5 1 0.061015 0.180178 0.854613 0 . 1
O O6 1 0.061015 0.319822 0.354613 0 . 1
O O7 1 0.547010 0.255674 0.021936 0 . 1
O O8 1 0.452990 0.755674 0.478064 0 . 1
O O9 1 0.547010 0.244326 0.521936 0 . 1
O O10 1 0.452990 0.744326 -0.021936 0 . 1
O O11 1 0.938985 0.680178 0.645387 0 . 1
O O12 1 0.938985 0.819822 0.145387 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 14, u'material_id': u'mp-2858', u'point_group': u'2/m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'ZrO2', u'poscar': u'Zr4 O8\n1.0\n5.158851 0.000000 -0.881670\n0.000000 5.268460 0.000000\n-0.033709 0.000000 5.418371\nZr O\n4 8\ndirect\n0.724019 0.955820 0.789744 Zr\n0.724019 0.544180 0.289744 Zr\n0.275981 0.455820 0.710256 Zr\n0.275981 0.044180 0.210256 Zr\n0.061015 0.180178 0.854613 O\n0.061015 0.319822 0.354613 O\n0.547010 0.255674 0.021936 O\n0.452990 0.755674 0.478064 O\n0.547010 0.244326 0.521936 O\n0.452990 0.744326 -0.021936 O\n0.938985 0.680178 0.645387 O\n0.938985 0.819822 0.145387 O\n', u'potcar': u'Zr_sv,O', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_ZrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.23364915111\n_cell_length_b 5.2684599\n_cell_length_c 5.41847620703\n_cell_angle_alpha 90.0\n_cell_angle_beta 100.054845177\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrO2\n_chemical_formula_sum 'Zr4 O8'\n_cell_volume 147.110410117\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Zr Zr1 1 0.724019 0.955820 0.789744 0 . 1\n Zr Zr2 1 0.724019 0.544180 0.289744 0 . 1\n Zr Zr3 1 0.275981 0.455820 0.710256 0 . 1\n Zr Zr4 1 0.275981 0.044180 0.210256 0 . 1\n O O5 1 0.061015 0.180178 0.854613 0 . 1\n O O6 1 0.061015 0.319822 0.354613 0 . 1\n O O7 1 0.547010 0.255674 0.021936 0 . 1\n O O8 1 0.452990 0.755674 0.478064 0 . 1\n O O9 1 0.547010 0.244326 0.521936 0 . 1\n O O10 1 0.452990 0.744326 -0.021936 0 . 1\n O O11 1 0.938985 0.680178 0.645387 0 . 1\n O O12 1 0.938985 0.819822 0.145387 0 . 1\n \n"}
|
Zr4 O8
1.0
5.158851 0.000000 -0.881670
0.000000 5.268460 0.000000
-0.033709 0.000000 5.418371
Zr O
4 8
direct
0.724019 0.955820 0.789744 Zr
0.724019 0.544180 0.289744 Zr
0.275981 0.455820 0.710256 Zr
0.275981 0.044180 0.210256 Zr
0.061015 0.180178 0.854613 O
0.061015 0.319822 0.354613 O
0.547010 0.255674 0.021936 O
0.452990 0.755674 0.478064 O
0.547010 0.244326 0.521936 O
0.452990 0.744326 -0.021936 O
0.938985 0.680178 0.645387 O
0.938985 0.819822 0.145387 O
|
[[5.49620835, 0.0025412300000000002, 0.09029472], [-0.0018580600000000001, 5.45387064, 0.00072919], [0.09030957, 0.0009071600000000001, 5.09340674]]
|
[[24.11834493, 0.00478974, 0.38587956], [0.00039045000000000003, 21.87812221, 0.02698891], [0.38589441, 0.02716688, 17.84450588]]
| 2.31
| 5.35
| 21.28
| 1.327972
| false
|
mp-2632
|
TlF3
| 16
| 62
| 216.374884
|
Full Formula (Tl4 F12)
Reduced Formula: TlF3
abc : 5.036053 5.909777 7.270185
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- -------- -------- --------
0 Tl 0.960762 0.629389 0.75
1 Tl 0.460762 0.870611 0.25
2 Tl 0.539238 0.129389 0.75
3 Tl 0.039238 0.370611 0.25
4 F 0.330799 0.158058 0.429709
5 F 0.830799 0.341942 0.570291
6 F 0.169201 0.658058 0.070291
7 F 0.669201 0.841942 0.929709
8 F 0.64281 0.540168 0.25
9 F 0.14281 0.959832 0.75
10 F 0.85719 0.040168 0.25
11 F 0.35719 0.459832 0.75
12 F 0.330799 0.158058 0.070291
13 F 0.830799 0.341942 0.929709
14 F 0.169201 0.658058 0.429709
15 F 0.669201 0.841942 0.570291
| 1.26
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_TlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03605312
_cell_length_b 5.90977673
_cell_length_c 7.27018506
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlF3
_chemical_formula_sum 'Tl4 F12'
_cell_volume 216.374880899
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
F F1 1 0.330799 0.158058 0.429709 0 . 1
F F2 1 0.830799 0.341942 0.570291 0 . 1
F F3 1 0.169201 0.658058 0.070291 0 . 1
F F4 1 0.669201 0.841942 0.929709 0 . 1
F F5 1 0.642810 0.540168 0.250000 0 . 1
F F6 1 0.142810 0.959832 0.750000 0 . 1
F F7 1 0.857190 0.040168 0.250000 0 . 1
F F8 1 0.357190 0.459832 0.750000 0 . 1
F F9 1 0.330799 0.158058 0.070291 0 . 1
F F10 1 0.830799 0.341942 0.929709 0 . 1
F F11 1 0.169201 0.658058 0.429709 0 . 1
F F12 1 0.669201 0.841942 0.570291 0 . 1
Tl Tl13 1 0.960762 0.629389 0.750000 0 . 1
Tl Tl14 1 0.460762 0.870611 0.250000 0 . 1
Tl Tl15 1 0.539238 0.129389 0.750000 0 . 1
Tl Tl16 1 0.039238 0.370611 0.250000 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 16*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 16, u'space_group': 62, u'material_id': u'mp-2632', u'point_group': u'mmm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'TlF3', u'poscar': u'Tl4 F12\n1.0\n5.036053 0.000000 0.000000\n0.000000 5.909777 0.000000\n0.000000 0.000000 7.270185\nTl F\n4 12\ndirect\n0.960762 0.629389 0.750000 Tl\n0.460762 0.870611 0.250000 Tl\n0.539238 0.129389 0.750000 Tl\n0.039238 0.370611 0.250000 Tl\n0.330799 0.158058 0.429709 F\n0.830799 0.341942 0.570291 F\n0.169201 0.658058 0.070291 F\n0.669201 0.841942 0.929709 F\n0.642810 0.540168 0.250000 F\n0.142810 0.959832 0.750000 F\n0.857190 0.040168 0.250000 F\n0.357190 0.459832 0.750000 F\n0.330799 0.158058 0.070291 F\n0.830799 0.341942 0.929709 F\n0.169201 0.658058 0.429709 F\n0.669201 0.841942 0.570291 F\n', u'potcar': u'Tl_d,F', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_TlF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03605312\n_cell_length_b 5.90977673\n_cell_length_c 7.27018506\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlF3\n_chemical_formula_sum 'Tl4 F12'\n_cell_volume 216.374880899\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n F F1 1 0.330799 0.158058 0.429709 0 . 1\n F F2 1 0.830799 0.341942 0.570291 0 . 1\n F F3 1 0.169201 0.658058 0.070291 0 . 1\n F F4 1 0.669201 0.841942 0.929709 0 . 1\n F F5 1 0.642810 0.540168 0.250000 0 . 1\n F F6 1 0.142810 0.959832 0.750000 0 . 1\n F F7 1 0.857190 0.040168 0.250000 0 . 1\n F F8 1 0.357190 0.459832 0.750000 0 . 1\n F F9 1 0.330799 0.158058 0.070291 0 . 1\n F F10 1 0.830799 0.341942 0.929709 0 . 1\n F F11 1 0.169201 0.658058 0.429709 0 . 1\n F F12 1 0.669201 0.841942 0.570291 0 . 1\n Tl Tl13 1 0.960762 0.629389 0.750000 0 . 1\n Tl Tl14 1 0.460762 0.870611 0.250000 0 . 1\n Tl Tl15 1 0.539238 0.129389 0.750000 0 . 1\n Tl Tl16 1 0.039238 0.370611 0.250000 0 . 1\n \n"}
|
Tl4 F12
1.0
5.036053 0.000000 0.000000
0.000000 5.909777 0.000000
0.000000 0.000000 7.270185
Tl F
4 12
direct
0.960762 0.629389 0.750000 Tl
0.460762 0.870611 0.250000 Tl
0.539238 0.129389 0.750000 Tl
0.039238 0.370611 0.250000 Tl
0.330799 0.158058 0.429709 F
0.830799 0.341942 0.570291 F
0.169201 0.658058 0.070291 F
0.669201 0.841942 0.929709 F
0.642810 0.540168 0.250000 F
0.142810 0.959832 0.750000 F
0.857190 0.040168 0.250000 F
0.357190 0.459832 0.750000 F
0.330799 0.158058 0.070291 F
0.830799 0.341942 0.929709 F
0.169201 0.658058 0.429709 F
0.669201 0.841942 0.570291 F
|
[[3.83683893, -0.00039488, -0.00011218], [0.00027004, 4.04311121, -0.00147524], [-9.336000000000001e-05, 0.00166129, 3.77737028]]
|
[[14.811150439999999, -0.04240618, -0.003042109999999], [-0.04174126, 9.226925040000001, -0.007984439999999001], [-0.003023289999999, -0.004847909999999, 23.87463724]]
| 1.97
| 3.89
| 15.97
| 1.203305
| true
|
mp-27488
|
Ta3N5
| 16
| 63
| 208.844023
|
Full Formula (Ta6 N10)
Reduced Formula: Ta3N5
abc : 3.904767 5.520777 10.357106
angles: 90.000000 90.000000 110.710299
Sites (16)
# SP a b c
--- ---- -------- -------- --------
0 Ta 0.80305 0.606101 0.75
1 Ta 0.133628 0.267257 0.94057
2 Ta 0.866372 0.732743 0.05943
3 Ta 0.866372 0.732743 0.44057
4 Ta 0.19695 0.393899 0.25
5 Ta 0.133628 0.267257 0.55943
6 N 0.953299 0.906598 0.880746
7 N 0.308274 0.616548 0.074069
8 N 0.691726 0.383452 0.925931
9 N 0.308274 0.616548 0.425931
10 N 0.762564 0.525127 0.25
11 N 0.691726 0.383452 0.574069
12 N 0.953299 0.906598 0.619254
13 N 0.046701 0.093402 0.380746
14 N 0.237436 0.474873 0.75
15 N 0.046701 0.093402 0.119254
| 1.21
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Ta3N5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90476732
_cell_length_b 5.52077721404
_cell_length_c 10.35710603
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 110.710293716
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3N5
_chemical_formula_sum 'Ta6 N10'
_cell_volume 208.844056918
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ta Ta1 1 0.803050 0.606101 0.750000 0 . 1
Ta Ta2 1 0.133628 0.267257 0.940570 0 . 1
Ta Ta3 1 0.866372 0.732743 0.059430 0 . 1
Ta Ta4 1 0.866372 0.732743 0.440570 0 . 1
Ta Ta5 1 0.196950 0.393899 0.250000 0 . 1
Ta Ta6 1 0.133628 0.267257 0.559430 0 . 1
N N7 1 0.953299 0.906598 0.880746 0 . 1
N N8 1 0.308274 0.616548 0.074069 0 . 1
N N9 1 0.691726 0.383452 0.925931 0 . 1
N N10 1 0.308274 0.616548 0.425931 0 . 1
N N11 1 0.762564 0.525127 0.250000 0 . 1
N N12 1 0.691726 0.383452 0.574069 0 . 1
N N13 1 0.953299 0.906598 0.619254 0 . 1
N N14 1 0.046701 0.093402 0.380746 0 . 1
N N15 1 0.237436 0.474873 0.750000 0 . 1
N N16 1 0.046701 0.093402 0.119254 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 16*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 16, u'space_group': 63, u'material_id': u'mp-27488', u'point_group': u'mmm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'Ta3N5', u'poscar': u'Ta6 N10\n1.0\n3.904767 0.000000 0.000000\n-1.952384 5.164027 0.000000\n0.000000 0.000000 10.357106\nTa N\n6 10\ndirect\n0.803050 0.606101 0.750000 Ta\n0.133628 0.267257 0.940570 Ta\n0.866372 0.732743 0.059430 Ta\n0.866372 0.732743 0.440570 Ta\n0.196950 0.393899 0.250000 Ta\n0.133628 0.267257 0.559430 Ta\n0.953299 0.906598 0.880746 N\n0.308274 0.616548 0.074069 N\n0.691726 0.383452 0.925931 N\n0.308274 0.616548 0.425931 N\n0.762564 0.525127 0.250000 N\n0.691726 0.383452 0.574069 N\n0.953299 0.906598 0.619254 N\n0.046701 0.093402 0.380746 N\n0.237436 0.474873 0.750000 N\n0.046701 0.093402 0.119254 N\n', u'potcar': u'Ta_pv,N', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_Ta3N5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.90476732\n_cell_length_b 5.52077721404\n_cell_length_c 10.35710603\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 110.710293716\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta3N5\n_chemical_formula_sum 'Ta6 N10'\n_cell_volume 208.844056918\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Ta Ta1 1 0.803050 0.606101 0.750000 0 . 1\n Ta Ta2 1 0.133628 0.267257 0.940570 0 . 1\n Ta Ta3 1 0.866372 0.732743 0.059430 0 . 1\n Ta Ta4 1 0.866372 0.732743 0.440570 0 . 1\n Ta Ta5 1 0.196950 0.393899 0.250000 0 . 1\n Ta Ta6 1 0.133628 0.267257 0.559430 0 . 1\n N N7 1 0.953299 0.906598 0.880746 0 . 1\n N N8 1 0.308274 0.616548 0.074069 0 . 1\n N N9 1 0.691726 0.383452 0.925931 0 . 1\n N N10 1 0.308274 0.616548 0.425931 0 . 1\n N N11 1 0.762564 0.525127 0.250000 0 . 1\n N N12 1 0.691726 0.383452 0.574069 0 . 1\n N N13 1 0.953299 0.906598 0.619254 0 . 1\n N N14 1 0.046701 0.093402 0.380746 0 . 1\n N N15 1 0.237436 0.474873 0.750000 0 . 1\n N N16 1 0.046701 0.093402 0.119254 0 . 1\n \n"}
|
Ta6 N10
1.0
3.904767 0.000000 0.000000
-1.952384 5.164027 0.000000
0.000000 0.000000 10.357106
Ta N
6 10
direct
0.803050 0.606101 0.750000 Ta
0.133628 0.267257 0.940570 Ta
0.866372 0.732743 0.059430 Ta
0.866372 0.732743 0.440570 Ta
0.196950 0.393899 0.250000 Ta
0.133628 0.267257 0.559430 Ta
0.953299 0.906598 0.880746 N
0.308274 0.616548 0.074069 N
0.691726 0.383452 0.925931 N
0.308274 0.616548 0.425931 N
0.762564 0.525127 0.250000 N
0.691726 0.383452 0.574069 N
0.953299 0.906598 0.619254 N
0.046701 0.093402 0.380746 N
0.237436 0.474873 0.750000 N
0.046701 0.093402 0.119254 N
|
[[11.27373271, -0.0008568100000000001, -0.0024302], [-0.00085028, 10.89080201, -0.00130546], [0.00178487, -0.0022815, 10.32653938]]
|
[[38.420267710000005, -0.00480567, -0.01404578], [-0.00479914, 42.55308907, -0.017913830000000002], [-0.00983071, -0.01888987, 64.45417066]]
| 3.29
| 10.83
| 48.48
| 1.685563
| false
|
mp-570553
|
FeP4
| 20
| 15
| 292.018393
|
Full Formula (Fe4 P16)
Reduced Formula: FeP4
abc : 5.056209 5.787980 11.093967
angles: 89.578269 89.034441 64.101051
Sites (20)
# SP a b c
--- ---- -------- -------- --------
0 Fe 0.924097 0.151806 0.75
1 Fe 0.075903 0.848194 0.25
2 Fe 0 0.5 0.5
3 Fe 0.5 0.5 0
4 P 0.456804 0.206446 0.475917
5 P 0.66325 0.793554 0.975917
6 P 0.131468 0.813574 0.449999
7 P 0.054957 0.813574 0.050001
8 P 0.543196 0.793554 0.524083
9 P 0.629245 0.14447 0.284139
10 P 0.773715 0.85553 0.784139
11 P 0.945043 0.186426 0.949999
12 P 0.469781 0.464233 0.79303
13 P 0.370755 0.85553 0.715861
14 P 0.33675 0.206446 0.024083
15 P 0.226285 0.14447 0.215861
16 P 0.934014 0.535767 0.29303
17 P 0.868532 0.186426 0.550001
18 P 0.065986 0.464233 0.70697
19 P 0.530219 0.535767 0.20697
| 0.8
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_FeP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05620896388
_cell_length_b 5.78798035239
_cell_length_c 11.093967341
_cell_angle_alpha 89.5782745807
_cell_angle_beta 89.0344419423
_cell_angle_gamma 64.1010529179
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeP4
_chemical_formula_sum 'Fe4 P16'
_cell_volume 292.018396906
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Fe Fe1 1 0.924097 0.151806 0.750000 0 . 1
Fe Fe2 1 0.075903 0.848194 0.250000 0 . 1
Fe Fe3 1 0.000000 0.500000 0.500000 0 . 1
Fe Fe4 1 0.500000 0.500000 0.000000 0 . 1
P P5 1 0.456804 0.206446 0.475917 0 . 1
P P6 1 0.663250 0.793554 0.975917 0 . 1
P P7 1 0.131468 0.813574 0.449999 0 . 1
P P8 1 0.054957 0.813574 0.050001 0 . 1
P P9 1 0.543196 0.793554 0.524083 0 . 1
P P10 1 0.629245 0.144470 0.284139 0 . 1
P P11 1 0.773715 0.855530 0.784139 0 . 1
P P12 1 0.945043 0.186426 0.949999 0 . 1
P P13 1 0.469781 0.464233 0.793030 0 . 1
P P14 1 0.370755 0.855530 0.715861 0 . 1
P P15 1 0.336750 0.206446 0.024083 0 . 1
P P16 1 0.226285 0.144470 0.215861 0 . 1
P P17 1 0.934014 0.535767 0.293030 0 . 1
P P18 1 0.868532 0.186426 0.550001 0 . 1
P P19 1 0.065986 0.464233 0.706970 0 . 1
P P20 1 0.530219 0.535767 0.206970 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 4*5 16*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 20, u'space_group': 15, u'material_id': u'mp-570553', u'point_group': u'2/m', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'FeP4', u'poscar': u'Fe4 P16\n1.0\n5.055354 0.000000 0.092991\n2.527677 5.206669 0.046496\n-0.017088 0.000000 11.093954\nFe P\n4 16\ndirect\n0.924097 0.151806 0.750000 Fe\n0.075903 0.848194 0.250000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.456804 0.206446 0.475917 P\n0.663250 0.793554 0.975917 P\n0.131468 0.813574 0.449999 P\n0.054957 0.813574 0.050001 P\n0.543196 0.793554 0.524083 P\n0.629245 0.144470 0.284139 P\n0.773715 0.855530 0.784139 P\n0.945043 0.186426 0.949999 P\n0.469781 0.464233 0.793030 P\n0.370755 0.855530 0.715861 P\n0.336750 0.206446 0.024083 P\n0.226285 0.144470 0.215861 P\n0.934014 0.535767 0.293030 P\n0.868532 0.186426 0.550001 P\n0.065986 0.464233 0.706970 P\n0.530219 0.535767 0.206970 P\n', u'potcar': u'Fe_pv,P', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_FeP4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.05620896388\n_cell_length_b 5.78798035239\n_cell_length_c 11.093967341\n_cell_angle_alpha 89.5782745807\n_cell_angle_beta 89.0344419423\n_cell_angle_gamma 64.1010529179\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeP4\n_chemical_formula_sum 'Fe4 P16'\n_cell_volume 292.018396906\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Fe Fe1 1 0.924097 0.151806 0.750000 0 . 1\n Fe Fe2 1 0.075903 0.848194 0.250000 0 . 1\n Fe Fe3 1 0.000000 0.500000 0.500000 0 . 1\n Fe Fe4 1 0.500000 0.500000 0.000000 0 . 1\n P P5 1 0.456804 0.206446 0.475917 0 . 1\n P P6 1 0.663250 0.793554 0.975917 0 . 1\n P P7 1 0.131468 0.813574 0.449999 0 . 1\n P P8 1 0.054957 0.813574 0.050001 0 . 1\n P P9 1 0.543196 0.793554 0.524083 0 . 1\n P P10 1 0.629245 0.144470 0.284139 0 . 1\n P P11 1 0.773715 0.855530 0.784139 0 . 1\n P P12 1 0.945043 0.186426 0.949999 0 . 1\n P P13 1 0.469781 0.464233 0.793030 0 . 1\n P P14 1 0.370755 0.855530 0.715861 0 . 1\n P P15 1 0.336750 0.206446 0.024083 0 . 1\n P P16 1 0.226285 0.144470 0.215861 0 . 1\n P P17 1 0.934014 0.535767 0.293030 0 . 1\n P P18 1 0.868532 0.186426 0.550001 0 . 1\n P P19 1 0.065986 0.464233 0.706970 0 . 1\n P P20 1 0.530219 0.535767 0.206970 0 . 1\n \n"}
|
Fe4 P16
1.0
5.055354 0.000000 0.092991
2.527677 5.206669 0.046496
-0.017088 0.000000 11.093954
Fe P
4 16
direct
0.924097 0.151806 0.750000 Fe
0.075903 0.848194 0.250000 Fe
0.000000 0.500000 0.500000 Fe
0.500000 0.500000 0.000000 Fe
0.456804 0.206446 0.475917 P
0.663250 0.793554 0.975917 P
0.131468 0.813574 0.449999 P
0.054957 0.813574 0.050001 P
0.543196 0.793554 0.524083 P
0.629245 0.144470 0.284139 P
0.773715 0.855530 0.784139 P
0.945043 0.186426 0.949999 P
0.469781 0.464233 0.793030 P
0.370755 0.855530 0.715861 P
0.336750 0.206446 0.024083 P
0.226285 0.144470 0.215861 P
0.934014 0.535767 0.293030 P
0.868532 0.186426 0.550001 P
0.065986 0.464233 0.706970 P
0.530219 0.535767 0.206970 P
|
[[18.88422853, -4.206000000000001e-05, -0.15414214], [1.1670000000000002e-05, 18.32975888, -0.000148], [-0.15413373, 0.00014466000000000001, 21.18398321]]
|
[[22.9504431, -0.00439823, 0.22351899], [-0.004344499999999999, 23.28393145, -0.0010685999999999998], [0.22352740000000001, -0.00077594, 24.78374287]]
| 4.41
| 19.47
| 23.67
| 1.374198
| false
|
mp-555235
|
SiO2
| 12
| 9
| 192.255007
|
Full Formula (Si4 O8)
Reduced Formula: SiO2
abc : 5.090491 5.090492 8.532968
angles: 90.795112 90.795119 119.563692
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.230993 0.61743 0.288052
1 Si 0.564385 0.282663 0.162468
2 Si 0.61743 0.230993 0.788052
3 Si 0.282663 0.564385 0.662468
4 O 0.578463 0.242529 0.975193
5 O 0.38968 0.317302 0.695882
6 O 0.537564 0.891618 0.733736
7 O 0.242529 0.578463 0.475193
8 O 0.891618 0.537564 0.233736
9 O 0.467959 0.965014 0.24697
10 O 0.317302 0.38968 0.195882
11 O 0.965014 0.467959 0.74697
| 5.5
|
#\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09049107126
_cell_length_b 5.09049190424
_cell_length_c 8.5329678301
_cell_angle_alpha 90.7951195126
_cell_angle_beta 90.7951196129
_cell_angle_gamma 119.563691717
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si4 O8'
_cell_volume 192.255013577
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Si Si1 1 0.230993 0.617430 0.288052 0 . 1
Si Si2 1 0.564385 0.282663 0.162468 0 . 1
Si Si3 1 0.617430 0.230993 0.788052 0 . 1
Si Si4 1 0.282663 0.564385 0.662468 0 . 1
O O5 1 0.578463 0.242529 0.975193 0 . 1
O O6 1 0.389680 0.317302 0.695882 0 . 1
O O7 1 0.537564 0.891618 0.733736 0 . 1
O O8 1 0.242529 0.578463 0.475193 0 . 1
O O9 1 0.891618 0.537564 0.233736 0 . 1
O O10 1 0.467959 0.965014 0.246970 0 . 1
O O11 1 0.317302 0.389680 0.195882 0 . 1
O O12 1 0.965014 0.467959 0.746970 0 . 1
|
{u'incar': u'NELM = 100\nIBRION = 8\nLWAVE = False\nSIGMA = 0.05\nMAGMOM = 12*0.6\nENCUT = 600\nISIF = 3\nEDIFF = 1.0E-6\nLEPSILON = True\nLREAL = False\nISMEAR = -5\nPREC = Accurate\nNWRITE = 3\nALGO = Fast\nISPIN = 2\nLORBIT = 11\nICHARG = 1\n', u'nsites': 12, u'space_group': 9, u'material_id': u'mp-555235', u'point_group': u'm', u'high_forces': False, u'kpoint_density': 3000, u'formula': u'SiO2', u'poscar': u'Si4 O8\n1.0\n5.090015 0.000926 -0.069618\n-2.513594 4.426071 -0.069618\n-0.001714 -0.002944 8.532967\nSi O\n4 8\ndirect\n0.230993 0.617430 0.288052 Si\n0.564385 0.282663 0.162468 Si\n0.617430 0.230993 0.788052 Si\n0.282663 0.564385 0.662468 Si\n0.578463 0.242529 0.975193 O\n0.389680 0.317302 0.695882 O\n0.537564 0.891618 0.733736 O\n0.242529 0.578463 0.475193 O\n0.891618 0.537564 0.233736 O\n0.467959 0.965014 0.246970 O\n0.317302 0.389680 0.195882 O\n0.965014 0.467959 0.746970 O\n', u'potcar': u'Si,O', u'structure': u"#\\#CIF1.1\n##########################################################################\n# Crystallographic Information Format file \n# Produced by PyCifRW module\n# \n# This is a CIF file. CIF has been adopted by the International\n# Union of Crystallography as the standard for data archiving and \n# transmission.\n#\n# For information on this file format, follow the CIF links at\n# http://www.iucr.org\n##########################################################################\n\ndata_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.09049107126\n_cell_length_b 5.09049190424\n_cell_length_c 8.5329678301\n_cell_angle_alpha 90.7951195126\n_cell_angle_beta 90.7951196129\n_cell_angle_gamma 119.563691717\n_chemical_name_systematic 'Generated by pymatgen'\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si4 O8'\n_cell_volume 192.255013577\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\n \nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_attached_hydrogens\n _atom_site_B_iso_or_equiv\n _atom_site_occupancy\n Si Si1 1 0.230993 0.617430 0.288052 0 . 1\n Si Si2 1 0.564385 0.282663 0.162468 0 . 1\n Si Si3 1 0.617430 0.230993 0.788052 0 . 1\n Si Si4 1 0.282663 0.564385 0.662468 0 . 1\n O O5 1 0.578463 0.242529 0.975193 0 . 1\n O O6 1 0.389680 0.317302 0.695882 0 . 1\n O O7 1 0.537564 0.891618 0.733736 0 . 1\n O O8 1 0.242529 0.578463 0.475193 0 . 1\n O O9 1 0.891618 0.537564 0.233736 0 . 1\n O O10 1 0.467959 0.965014 0.246970 0 . 1\n O O11 1 0.317302 0.389680 0.195882 0 . 1\n O O12 1 0.965014 0.467959 0.746970 0 . 1\n \n"}
|
Si4 O8
1.0
5.090015 0.000926 -0.069618
-2.513594 4.426071 -0.069618
-0.001714 -0.002944 8.532967
Si O
4 8
direct
0.230993 0.617430 0.288052 Si
0.564385 0.282663 0.162468 Si
0.617430 0.230993 0.788052 Si
0.282663 0.564385 0.662468 Si
0.578463 0.242529 0.975193 O
0.389680 0.317302 0.695882 O
0.537564 0.891618 0.733736 O
0.242529 0.578463 0.475193 O
0.891618 0.537564 0.233736 O
0.467959 0.965014 0.246970 O
0.317302 0.389680 0.195882 O
0.965014 0.467959 0.746970 O
|
[[2.16249284, 2.03e-05, -0.00218466], [6.705e-05, 2.16259686, -0.0039027700000000003], [-0.0023093700000000003, -0.00376536, 2.17532107]]
|
[[3.86518708, 0.00485536, -0.03753388], [0.00490211, 3.871398649999999, -0.06500396], [-0.03765859, -0.06486655, 3.96678003]]
| 1.47
| 2.17
| 3.9
| 0.591065
| true
|
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