material_id
stringlengths 4
9
| formula
stringlengths 1
11
| nsites
int64 2
152
| space_group
int64 4
229
| volume
float64 15.9
2.4k
| structure
stringlengths 226
6.19k
| cif
stringlengths 1.55k
9.72k
| poscar
stringlengths 156
4.68k
| elastic_anisotropy
float64 0
397
| G_Reuss
float64 1.87
521
| G_VRH
float64 2.72
523
| G_Voigt
float64 3.57
525
| K_Reuss
float64 4.71
436
| K_VRH
float64 6.48
436
| K_Voigt
float64 6.48
436
| poisson_ratio
float64 0.04
0.47
| compliance_tensor
stringlengths 450
606
| elastic_tensor
stringlengths 306
606
| elastic_tensor_original
stringlengths 306
606
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-11275
|
Be2Re
| 12
| 194
| 118.898174
|
Full Formula (Be8 Re4)
Reduced Formula: Be2Re
abc : 4.382726 4.382726 7.147528
angles: 90.000000 90.000000 120.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Be 0 0 0
1 Be 0 0 0.5
2 Be 0.831118 0.168882 0.75
3 Be 0.168882 0.337763 0.25
4 Be 0.662237 0.831118 0.25
5 Be 0.337763 0.168882 0.75
6 Be 0.831118 0.662237 0.75
7 Be 0.168882 0.831118 0.25
8 Re 0.333333 0.666667 0.938505
9 Re 0.666667 0.333333 0.438505
10 Re 0.666667 0.333333 0.061495
11 Re 0.333333 0.666667 0.561495
|
#\#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_Be2Re
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 4.38272649
_cell_length_b 4.38272600525
_cell_length_c 7.14752768
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999996036
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Be2Re
_chemical_formula_sum 'Be8 Re4'
_cell_volume 118.898173872
_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
Be Be1 1 0.000000 0.000000 0.000000 0 . 1
Be Be2 1 0.000000 0.000000 0.500000 0 . 1
Be Be3 1 0.831118 0.168882 0.750000 0 . 1
Be Be4 1 0.168882 0.337763 0.250000 0 . 1
Be Be5 1 0.662237 0.831118 0.250000 0 . 1
Be Be6 1 0.337763 0.168882 0.750000 0 . 1
Be Be7 1 0.831118 0.662237 0.750000 0 . 1
Be Be8 1 0.168882 0.831118 0.250000 0 . 1
Re Re9 1 0.333333 0.666667 0.938505 0 . 1
Re Re10 1 0.666667 0.333333 0.438505 0 . 1
Re Re11 1 0.666667 0.333333 0.061495 0 . 1
Re Re12 1 0.333333 0.666667 0.561495 0 . 1
|
Be8 Re4
1.0
4.382726 0.000000 0.000000
-2.191363 3.795552 0.000000
0.000000 0.000000 7.147528
Be Re
8 4
direct
0.000000 0.000000 0.000000 Be
0.000000 0.000000 0.500000 Be
0.831118 0.168882 0.750000 Be
0.168882 0.337763 0.250000 Be
0.662237 0.831118 0.250000 Be
0.337763 0.168882 0.750000 Be
0.831118 0.662237 0.750000 Be
0.168882 0.831118 0.250000 Be
0.333333 0.666667 0.938505 Re
0.666667 0.333333 0.438505 Re
0.666667 0.333333 0.061495 Re
0.333333 0.666667 0.561495 Re
| 0.003456
| 172.827664
| 172.886839
| 172.946014
| 242.300467
| 242.304359
| 242.30825
| 0.211791
|
[[ 0.00237292 -0.00043533 -0.00055554 0. 0. 0. ]
[-0.00043533 0.00237376 -0.00055286 0. 0. 0. ]
[-0.00055554 -0.00055286 0.00246787 0. 0. 0. ]
[ 0. 0. 0. 0.00578091 0. 0. ]
[ 0. 0. 0. 0. 0.00579575 0. ]
[ 0. 0. 0. 0. 0. 0.00567619]]
|
[[474.25021885 117.99420658 133.19113607 0. 0.
0. ]
[117.99420658 473.81952581 132.70733096 0. 0.
0. ]
[133.19113607 132.70733096 464.9191604 0. 0.
0. ]
[ 0. 0. 0. 172.98324027 0.
0. ]
[ 0. 0. 0. 0. 172.54031265
0. ]
[ 0. 0. 0. 0. 0.
176.17443826]]
|
[[474.25021885 117.99420658 133.19113607 0. 0.
0. ]
[117.99420658 473.81952581 132.70733096 0. 0.
0. ]
[133.19113607 132.70733096 464.9191604 0. 0.
0. ]
[ 0. 0. 0. 172.98324027 0.
0. ]
[ 0. 0. 0. 0. 172.54031265
0. ]
[ 0. 0. 0. 0. 0.
176.17443826]]
|
mp-11276
|
BeRh
| 2
| 221
| 21.68773
|
Full Formula (Be1 Rh1)
Reduced Formula: BeRh
abc : 2.788719 2.788719 2.788719
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Be 0 0 0
1 Rh 0.5 0.5 0.5
|
#\#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_BeRh
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 2.78871863
_cell_length_b 2.78871863
_cell_length_c 2.78871863
_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 221
_chemical_formula_structural BeRh
_chemical_formula_sum 'Be1 Rh1'
_cell_volume 21.687729804
_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
Be Be1 1 0.000000 0.000000 0.000000 0 . 1
Rh Rh2 1 0.500000 0.500000 0.500000 0 . 1
|
Be1 Rh1
1.0
2.788719 0.000000 0.000000
0.000000 2.788719 0.000000
0.000000 0.000000 2.788719
Be Rh
1 1
direct
0.000000 0.000000 0.000000 Be
0.500000 0.500000 0.500000 Rh
| 0.143774
| 98.455713
| 99.871152
| 101.286592
| 206.581699
| 206.58276
| 206.58382
| 0.291825
|
[[ 3.25906804e-03 -8.20335623e-04 -8.19199944e-04 0.00000000e+00
-2.37590288e-07 -1.64955386e-06]
[-8.20335623e-04 3.24276072e-03 -8.20432874e-04 0.00000000e+00
9.39186878e-07 -9.79331853e-07]
[-8.19199944e-04 -8.20432874e-04 3.25880797e-03 0.00000000e+00
-2.37618454e-07 8.86156954e-07]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.14953508e-02
0.00000000e+00 0.00000000e+00]
[-2.37590288e-07 9.39186878e-07 -2.37618454e-07 0.00000000e+00
1.14953664e-02 -2.83639684e-10]
[-1.64955386e-06 -9.79331853e-07 8.86156954e-07 0.00000000e+00
-2.83639684e-10 1.14993975e-02]]
|
[[ 3.69543649e+02 1.24946828e+02 1.24352394e+02 0.00000000e+00
0.00000000e+00 5.40681217e-02]
[ 1.24946828e+02 3.71603943e+02 1.24963633e+02 0.00000000e+00
-2.51949967e-02 3.99405883e-02]
[ 1.24352394e+02 1.24963633e+02 3.69581074e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 8.69916904e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 -2.51949967e-02 0.00000000e+00 0.00000000e+00
8.69915747e+01 0.00000000e+00]
[ 5.40681217e-02 3.99405883e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 8.69610892e+01]]
|
[[ 3.69543649e+02 1.24946828e+02 1.24352394e+02 0.00000000e+00
0.00000000e+00 5.40681217e-02]
[ 1.24946828e+02 3.71603943e+02 1.24963633e+02 0.00000000e+00
-2.51949967e-02 3.99405883e-02]
[ 1.24352394e+02 1.24963633e+02 3.69581074e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 8.69916904e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 -2.51949967e-02 0.00000000e+00 0.00000000e+00
8.69915747e+01 0.00000000e+00]
[ 5.40681217e-02 3.99405883e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 8.69610892e+01]]
|
mp-11277
|
ScBe5
| 6
| 191
| 62.444936
|
Full Formula (Sc1 Be5)
Reduced Formula: ScBe5
abc : 4.529522 4.529523 3.514485
angles: 90.000000 90.000000 120.000005
Sites (6)
# SP a b c
--- ---- -------- -------- ---
0 Sc 0 0 0
1 Be 0.333333 0.666667 0
2 Be 0.666667 0.333333 0
3 Be 0.5 0 0.5
4 Be 0.5 0.5 0.5
5 Be 0 0.5 0.5
|
#\#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_ScBe5
_symmetry_space_group_name_H-M P6/mmm
_cell_length_a 4.52952237
_cell_length_b 4.52952303869
_cell_length_c 3.51448524
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000002493
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 191
_chemical_formula_structural ScBe5
_chemical_formula_sum 'Sc1 Be5'
_cell_volume 62.4449362156
_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
Sc Sc1 1 0.000000 0.000000 0.000000 0 . 1
Be Be2 1 0.333333 0.666667 0.000000 0 . 1
Be Be3 1 0.666667 0.333333 0.000000 0 . 1
Be Be4 1 0.500000 0.000000 0.500000 0 . 1
Be Be5 1 0.500000 0.500000 0.500000 0 . 1
Be Be6 1 0.000000 0.500000 0.500000 0 . 1
|
Sc1 Be5
1.0
4.529522 0.000000 0.000000
-2.264762 3.922682 0.000000
0.000000 0.000000 3.514485
Sc Be
1 5
direct
0.000000 0.000000 0.000000 Sc
0.333333 0.666667 0.000000 Be
0.666667 0.333333 0.000000 Be
0.500000 0.000000 0.500000 Be
0.500000 0.500000 0.500000 Be
0.000000 0.500000 0.500000 Be
| 0.287066
| 100.809258
| 103.695233
| 106.581207
| 108.428577
| 108.471144
| 108.513711
| 0.137521
|
[[ 4.98452139e-03 -1.39173807e-03 -4.42261572e-04 0.00000000e+00
0.00000000e+00 1.08887816e-05]
[-1.39173807e-03 4.97612621e-03 -4.42026044e-04 0.00000000e+00
0.00000000e+00 -8.64904224e-06]
[-4.42261572e-04 -4.42026044e-04 3.81406470e-03 0.00000000e+00
0.00000000e+00 -2.74730132e-07]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 7.65305681e-03
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
7.65955732e-03 0.00000000e+00]
[ 1.08887816e-05 -8.64904224e-06 -2.74730132e-07 0.00000000e+00
0.00000000e+00 1.28850210e-02]]
|
[[ 2.21708015e+02 6.49601169e+01 3.32367093e+01 0.00000000e+00
0.00000000e+00 -1.43046428e-01]
[ 6.49601169e+01 2.22083341e+02 3.32705448e+01 0.00000000e+00
0.00000000e+00 9.48863100e-02]
[ 3.32367093e+01 3.32705448e+01 2.69897301e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.30666742e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.30555848e+02 0.00000000e+00]
[-1.43046428e-01 9.48863100e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 7.76096817e+01]]
|
[[ 2.21708015e+02 6.49601169e+01 3.32367093e+01 0.00000000e+00
0.00000000e+00 -1.43046428e-01]
[ 6.49601169e+01 2.22083341e+02 3.32705448e+01 0.00000000e+00
0.00000000e+00 9.48863100e-02]
[ 3.32367093e+01 3.32705448e+01 2.69897301e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.30666742e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.30555848e+02 0.00000000e+00]
[-1.43046428e-01 9.48863100e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 7.76096817e+01]]
|
mp-11278
|
Ta2Be
| 12
| 140
| 179.348331
|
Full Formula (Ta8 Be4)
Reduced Formula: Ta2Be
abc : 6.035721 6.035721 4.923104
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- ----
0 Ta 0.160718 0.660718 0
1 Ta 0.339282 0.160718 0
2 Ta 0.160718 0.339282 0.5
3 Ta 0.339282 0.839282 0.5
4 Ta 0.660718 0.160718 0.5
5 Ta 0.839282 0.660718 0.5
6 Ta 0.660718 0.839282 0
7 Ta 0.839282 0.339282 0
8 Be 0 0 0.25
9 Be 0 0 0.75
10 Be 0.5 0.5 0.75
11 Be 0.5 0.5 0.25
|
#\#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_Ta2Be
_symmetry_space_group_name_H-M I4/mcm
_cell_length_a 6.03572112
_cell_length_b 6.03572112
_cell_length_c 4.92310399
_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 140
_chemical_formula_structural Ta2Be
_chemical_formula_sum 'Ta8 Be4'
_cell_volume 179.348330974
_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
Ta Ta1 1 0.160718 0.660718 0.000000 0 . 1
Ta Ta2 1 0.339282 0.160718 0.000000 0 . 1
Ta Ta3 1 0.160718 0.339282 0.500000 0 . 1
Ta Ta4 1 0.339282 0.839282 0.500000 0 . 1
Ta Ta5 1 0.660718 0.160718 0.500000 0 . 1
Ta Ta6 1 0.839282 0.660718 0.500000 0 . 1
Ta Ta7 1 0.660718 0.839282 0.000000 0 . 1
Ta Ta8 1 0.839282 0.339282 0.000000 0 . 1
Be Be9 1 0.000000 0.000000 0.250000 0 . 1
Be Be10 1 0.000000 0.000000 0.750000 0 . 1
Be Be11 1 0.500000 0.500000 0.750000 0 . 1
Be Be12 1 0.500000 0.500000 0.250000 0 . 1
|
Ta8 Be4
1.0
6.035721 0.000000 0.000000
0.000000 6.035721 0.000000
0.000000 0.000000 4.923104
Ta Be
8 4
direct
0.160718 0.660718 0.000000 Ta
0.339282 0.160718 0.000000 Ta
0.160718 0.339282 0.500000 Ta
0.339282 0.839282 0.500000 Ta
0.660718 0.160718 0.500000 Ta
0.839282 0.660718 0.500000 Ta
0.660718 0.839282 0.000000 Ta
0.839282 0.339282 0.000000 Ta
0.000000 0.000000 0.250000 Be
0.000000 0.000000 0.750000 Be
0.500000 0.500000 0.750000 Be
0.500000 0.500000 0.250000 Be
| 0.115724
| 115.35447
| 116.684663
| 118.014856
| 186.779693
| 186.817992
| 186.856291
| 0.24152
|
[[ 0.0040403 -0.00106091 -0.00115116 0. 0. 0. ]
[-0.00106091 0.00404026 -0.00115114 0. 0. 0. ]
[-0.00115116 -0.00115114 0.00399976 0. 0. 0. ]
[ 0. 0. 0. 0.00745825 0. 0. ]
[ 0. 0. 0. 0. 0.00745826 0. ]
[ 0. 0. 0. 0. 0. 0.00783678]]
|
[[313.83409903 117.80228007 124.22782391 0. 0.
0. ]
[117.80228007 313.83597647 124.22720033 0. 0.
0. ]
[124.22782391 124.22720033 321.5219349 0. 0.
0. ]
[ 0. 0. 0. 134.07977241 0.
0. ]
[ 0. 0. 0. 0. 134.07951967
0. ]
[ 0. 0. 0. 0. 0.
127.6034211 ]]
|
[[313.83409903 117.80228007 124.22782391 0. 0.
0. ]
[117.80228007 313.83597647 124.22720033 0. 0.
0. ]
[124.22782391 124.22720033 321.5219349 0. 0.
0. ]
[ 0. 0. 0. 134.07977241 0.
0. ]
[ 0. 0. 0. 0. 134.07951967
0. ]
[ 0. 0. 0. 0. 0.
127.6034211 ]]
|
mp-11279
|
TiBe
| 2
| 221
| 25.210466
|
Full Formula (Ti1 Be1)
Reduced Formula: TiBe
abc : 2.932200 2.932200 2.932200
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Ti 0.5 0.5 0.5
1 Be 0 0 0
|
#\#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_TiBe
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 2.93220023
_cell_length_b 2.93220023
_cell_length_c 2.93220023
_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 221
_chemical_formula_structural TiBe
_chemical_formula_sum 'Ti1 Be1'
_cell_volume 25.2104658267
_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
Ti Ti1 1 0.500000 0.500000 0.500000 0 . 1
Be Be2 1 0.000000 0.000000 0.000000 0 . 1
|
Ti1 Be1
1.0
2.932200 0.000000 0.000000
0.000000 2.932200 0.000000
0.000000 0.000000 2.932200
Ti Be
1 1
direct
0.500000 0.500000 0.500000 Ti
0.000000 0.000000 0.000000 Be
| 1.399429
| 65.440785
| 74.598761
| 83.756737
| 125.896577
| 125.896577
| 125.896577
| 0.252596
|
[[ 0.00918531 -0.00326877 -0.00326878 0. 0. 0. ]
[-0.00326877 0.00918529 -0.00326881 0. 0. 0. ]
[-0.00326878 -0.00326881 0.00918515 0. 0. 0. ]
[ 0. 0. 0. 0.00886293 0. 0. ]
[ 0. 0. 0. 0. 0.00886294 0. ]
[ 0. 0. 0. 0. 0. 0.00886293]]
|
[[179.42501868 99.13046513 99.13175211 0. 0.
0. ]
[ 99.13046513 179.42586891 99.13227751 0. 0.
0. ]
[ 99.13175211 99.13227751 179.42931409 0. 0.
0. ]
[ 0. 0. 0. 112.82953517 0.
0. ]
[ 0. 0. 0. 0. 112.82942792
0. ]
[ 0. 0. 0. 0. 0.
112.82948859]]
|
[[179.42501868 99.13046513 99.13175211 0. 0.
0. ]
[ 99.13046513 179.42586891 99.13227751 0. 0.
0. ]
[ 99.13175211 99.13227751 179.42931409 0. 0.
0. ]
[ 0. 0. 0. 112.82953517 0.
0. ]
[ 0. 0. 0. 0. 112.82942792
0. ]
[ 0. 0. 0. 0. 0.
112.82948859]]
|
mp-1128
|
SiIr
| 8
| 62
| 115.388802
|
Full Formula (Si4 Ir4)
Reduced Formula: SiIr
abc : 3.256079 5.586747 6.343220
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- -------- --------
0 Si 0.25 0.682536 0.938043
1 Si 0.75 0.317464 0.061957
2 Si 0.25 0.182536 0.561957
3 Si 0.75 0.817464 0.438043
4 Ir 0.25 0.501863 0.294628
5 Ir 0.75 0.498137 0.705372
6 Ir 0.25 0.001863 0.205372
7 Ir 0.75 0.998137 0.794628
|
#\#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_SiIr
_symmetry_space_group_name_H-M Pmnb
_cell_length_a 3.25607854
_cell_length_b 5.58674703
_cell_length_c 6.34322019
_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 62
_chemical_formula_structural SiIr
_chemical_formula_sum 'Si4 Ir4'
_cell_volume 115.388802408
_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 0.682536 0.938043 0 . 1
Si Si2 1 0.750000 0.317464 0.061957 0 . 1
Si Si3 1 0.250000 0.182536 0.561957 0 . 1
Si Si4 1 0.750000 0.817464 0.438043 0 . 1
Ir Ir5 1 0.250000 0.501863 0.294628 0 . 1
Ir Ir6 1 0.750000 0.498137 0.705372 0 . 1
Ir Ir7 1 0.250000 0.001863 0.205372 0 . 1
Ir Ir8 1 0.750000 0.998137 0.794628 0 . 1
|
Si4 Ir4
1.0
3.256079 0.000000 0.000000
0.000000 5.586747 0.000000
0.000000 0.000000 6.343220
Si Ir
4 4
direct
0.250000 0.682536 0.938043 Si
0.750000 0.317464 0.061957 Si
0.250000 0.182536 0.561957 Si
0.750000 0.817464 0.438043 Si
0.250000 0.501863 0.294628 Ir
0.750000 0.498137 0.705372 Ir
0.250000 0.001863 0.205372 Ir
0.750000 0.998137 0.794628 Ir
| 1.517845
| 75.992185
| 86.63057
| 97.268955
| 202.906023
| 214.868679
| 226.831335
| 0.322293
|
[[ 2.86957230e-03 4.83345203e-05 -2.11254615e-03 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 4.83345203e-05 5.50521371e-03 -5.24536288e-03 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[-2.11254615e-03 -5.24536288e-03 1.11727529e-02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 8.55199122e-03
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.11736938e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.02610702e-02]]
|
[[459.22464082 142.39648511 153.68231025 0. 0.
0. ]
[142.39648511 372.81729309 201.95390952 0. 0.
0. ]
[153.68231025 201.95390952 213.37467374 0. 0.
0. ]
[ 0. 0. 0. 116.93183189 0.
0. ]
[ 0. 0. 0. 0. 89.49591972
0. ]
[ 0. 0. 0. 0. 0.
97.45572126]]
|
[[213.37467374 153.68231025 201.95390952 0. 0.
0. ]
[153.68231025 459.22464082 142.39648511 0. 0.
0. ]
[201.95390952 142.39648511 372.81729309 0. 0.
0. ]
[ 0. 0. 0. 97.45572126 0.
0. ]
[ 0. 0. 0. 0. 116.93183189
0. ]
[ 0. 0. 0. 0. 0.
89.49591972]]
|
mp-11280
|
TiBe12
| 13
| 191
| 113.718452
|
Full Formula (Ti1 Be12)
Reduced Formula: TiBe12
abc : 4.235251 4.235251 7.320523
angles: 90.000000 90.000000 119.999994
Sites (13)
# SP a b c
--- ---- -------- -------- --------
0 Ti 0 0 0
1 Be 0.333333 0.666667 0
2 Be 0.666667 0.333333 0
3 Be 0.333333 0.666667 0.5
4 Be 0.666667 0.333333 0.5
5 Be 0 0 0.653269
6 Be 0 0 0.346731
7 Be 0.5 0.5 0.759386
8 Be 0.5 0 0.759386
9 Be 0 0.5 0.759386
10 Be 0.5 0.5 0.240614
11 Be 0.5 0 0.240614
12 Be 0 0.5 0.240614
|
#\#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_TiBe12
_symmetry_space_group_name_H-M P6/mmm
_cell_length_a 4.2352506
_cell_length_b 4.23525050388
_cell_length_c 7.32052275
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000000751
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 191
_chemical_formula_structural TiBe12
_chemical_formula_sum 'Ti1 Be12'
_cell_volume 113.718451815
_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
Ti Ti1 1 0.000000 0.000000 0.000000 0 . 1
Be Be2 1 0.333333 0.666667 0.000000 0 . 1
Be Be3 1 0.666667 0.333333 0.000000 0 . 1
Be Be4 1 0.333333 0.666667 0.500000 0 . 1
Be Be5 1 0.666667 0.333333 0.500000 0 . 1
Be Be6 1 0.000000 0.000000 0.653269 0 . 1
Be Be7 1 0.000000 0.000000 0.346731 0 . 1
Be Be8 1 0.500000 0.500000 0.759386 0 . 1
Be Be9 1 0.500000 0.000000 0.759386 0 . 1
Be Be10 1 0.000000 0.500000 0.759386 0 . 1
Be Be11 1 0.500000 0.500000 0.240614 0 . 1
Be Be12 1 0.500000 0.000000 0.240614 0 . 1
Be Be13 1 0.000000 0.500000 0.240614 0 . 1
|
Ti1 Be12
1.0
4.235251 0.000000 0.000000
-2.117625 3.667835 0.000000
0.000000 0.000000 7.320523
Ti Be
1 12
direct
0.000000 0.000000 0.000000 Ti
0.333333 0.666667 0.000000 Be
0.666667 0.333333 0.000000 Be
0.333333 0.666667 0.500000 Be
0.666667 0.333333 0.500000 Be
0.000000 0.000000 0.653269 Be
0.000000 0.000000 0.346731 Be
0.500000 0.500000 0.759386 Be
0.500000 0.000000 0.759386 Be
0.000000 0.500000 0.759386 Be
0.500000 0.500000 0.240614 Be
0.500000 0.000000 0.240614 Be
0.000000 0.500000 0.240614 Be
| 5.657367
| 24.160084
| 37.828248
| 51.496413
| 121.632622
| 121.634689
| 121.636756
| 0.359106
|
[[ 9.58168966e-03 -6.69219395e-03 -1.14055741e-04 7.13695988e-21
-1.17341856e-18 -1.16555400e-04]
[-6.69219395e-03 9.50183039e-03 -8.37614086e-05 -6.88421730e-21
8.19557390e-19 1.12427800e-04]
[-1.14055741e-04 -8.37614086e-05 2.91798077e-03 -2.06555934e-23
-4.55820298e-18 3.37331440e-07]
[ 7.13695988e-21 -6.88421730e-21 -2.06555934e-23 6.26432965e-02
-8.74025507e-37 -1.90545235e-18]
[-1.17341856e-18 8.19557390e-19 -4.55820298e-18 -8.74025507e-37
7.46692154e-02 1.42739198e-20]
[-1.16555400e-04 1.12427800e-04 3.37331440e-07 -1.90545235e-18
1.42739198e-20 3.11183984e-02]]
|
[[ 2.05844800e+02 1.45082400e+02 1.22105000e+01 0.00000000e+00
2.38777347e-15 2.46700000e-01]
[ 1.45082400e+02 2.07530200e+02 1.16281000e+01 0.00000000e+00
7.12015772e-16 -2.06500000e-01]
[ 1.22105000e+01 1.16281000e+01 3.43513800e+02 0.00000000e+00
2.10341538e-14 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.59634000e+01
0.00000000e+00 9.77476336e-16]
[ 2.38777347e-15 7.12015772e-16 2.10341538e-14 0.00000000e+00
1.33924000e+01 0.00000000e+00]
[ 2.46700000e-01 -2.06500000e-01 0.00000000e+00 9.77476336e-16
0.00000000e+00 3.21370000e+01]]
|
[[ 2.058448e+02 1.450824e+02 1.221050e+01 0.000000e+00 0.000000e+00
2.467000e-01]
[ 1.450824e+02 2.075302e+02 1.162810e+01 0.000000e+00 0.000000e+00
-2.065000e-01]
[ 1.221050e+01 1.162810e+01 3.435138e+02 0.000000e+00 0.000000e+00
0.000000e+00]
[ 0.000000e+00 0.000000e+00 0.000000e+00 1.596340e+01 0.000000e+00
0.000000e+00]
[ 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 1.339240e+01
0.000000e+00]
[ 2.467000e-01 -2.065000e-01 0.000000e+00 0.000000e+00 0.000000e+00
3.213700e+01]]
|
mp-11281
|
Be2V
| 12
| 194
| 116.433695
|
Full Formula (Be8 V4)
Reduced Formula: Be2V
abc : 4.367736 4.367736 7.047505
angles: 90.000000 90.000000 120.000002
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Be 0 0 0
1 Be 0 0 0.5
2 Be 0.82868 0.65736 0.25
3 Be 0.17132 0.82868 0.75
4 Be 0.65736 0.82868 0.75
5 Be 0.34264 0.17132 0.25
6 Be 0.82868 0.17132 0.25
7 Be 0.17132 0.34264 0.75
8 V 0.333333 0.666667 0.067318
9 V 0.666667 0.333333 0.567318
10 V 0.666667 0.333333 0.932682
11 V 0.333333 0.666667 0.432682
|
#\#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_Be2V
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 4.36773555
_cell_length_b 4.36773538875
_cell_length_c 7.04750511
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000001146
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Be2V
_chemical_formula_sum 'Be8 V4'
_cell_volume 116.433695361
_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
Be Be1 1 0.000000 0.000000 0.000000 0 . 1
Be Be2 1 0.000000 0.000000 0.500000 0 . 1
Be Be3 1 0.828680 0.657360 0.250000 0 . 1
Be Be4 1 0.171320 0.828680 0.750000 0 . 1
Be Be5 1 0.657360 0.828680 0.750000 0 . 1
Be Be6 1 0.342640 0.171320 0.250000 0 . 1
Be Be7 1 0.828680 0.171320 0.250000 0 . 1
Be Be8 1 0.171320 0.342640 0.750000 0 . 1
V V9 1 0.333333 0.666667 0.067318 0 . 1
V V10 1 0.666667 0.333333 0.567318 0 . 1
V V11 1 0.666667 0.333333 0.932682 0 . 1
V V12 1 0.333333 0.666667 0.432682 0 . 1
|
Be8 V4
1.0
4.367736 0.000000 0.000000
-2.183868 3.782570 0.000000
0.000000 0.000000 7.047505
Be V
8 4
direct
0.000000 0.000000 0.000000 Be
0.000000 0.000000 0.500000 Be
0.828680 0.657360 0.250000 Be
0.171320 0.828680 0.750000 Be
0.657360 0.828680 0.750000 Be
0.342640 0.171320 0.250000 Be
0.828680 0.171320 0.250000 Be
0.171320 0.342640 0.750000 Be
0.333333 0.666667 0.067318 V
0.666667 0.333333 0.567318 V
0.666667 0.333333 0.932682 V
0.333333 0.666667 0.432682 V
| 0.012255
| 137.369528
| 137.535467
| 137.701407
| 160.042818
| 160.05687
| 160.070923
| 0.166017
|
[[ 0.00302819 -0.00040566 -0.00051262 0. 0. 0. ]
[-0.00040566 0.00302525 -0.00051272 0. 0. 0. ]
[-0.00051262 -0.00051272 0.00305686 0. 0. 0. ]
[ 0. 0. 0. 0.00769326 0. 0. ]
[ 0. 0. 0. 0. 0.00769814 0. ]
[ 0. 0. 0. 0. 0. 0.00695171]]
|
[[349.65088651 58.48441866 68.4438877 0. 0.
0. ]
[ 58.48441866 350.00440497 68.51238376 0. 0.
0. ]
[ 68.4438877 68.51238376 350.10163421 0. 0.
0. ]
[ 0. 0. 0. 129.98397239 0.
0. ]
[ 0. 0. 0. 0. 129.9015298
0. ]
[ 0. 0. 0. 0. 0.
143.84945353]]
|
[[349.65088651 58.48441866 68.4438877 0. 0.
0. ]
[ 58.48441866 350.00440497 68.51238376 0. 0.
0. ]
[ 68.4438877 68.51238376 350.10163421 0. 0.
0. ]
[ 0. 0. 0. 129.98397239 0.
0. ]
[ 0. 0. 0. 0. 129.9015298
0. ]
[ 0. 0. 0. 0. 0.
143.84945353]]
|
mp-11282
|
Be2W
| 12
| 194
| 126.35684
|
Full Formula (Be8 W4)
Reduced Formula: Be2W
abc : 4.459384 4.459384 7.336997
angles: 90.000000 90.000000 119.999999
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Be 0 0 0
1 Be 0 0 0.5
2 Be 0.830043 0.660086 0.25
3 Be 0.169957 0.830043 0.75
4 Be 0.660086 0.830043 0.75
5 Be 0.339914 0.169957 0.25
6 Be 0.830043 0.169957 0.25
7 Be 0.169957 0.339914 0.75
8 W 0.333333 0.666667 0.062832
9 W 0.666667 0.333333 0.562832
10 W 0.666667 0.333333 0.937168
11 W 0.333333 0.666667 0.437168
|
#\#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_Be2W
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 4.45938423
_cell_length_b 4.45938414727
_cell_length_c 7.33699713
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000000688
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Be2W
_chemical_formula_sum 'Be8 W4'
_cell_volume 126.356840266
_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
Be Be1 1 0.000000 0.000000 0.000000 0 . 1
Be Be2 1 0.000000 0.000000 0.500000 0 . 1
Be Be3 1 0.830043 0.660086 0.250000 0 . 1
Be Be4 1 0.169957 0.830043 0.750000 0 . 1
Be Be5 1 0.660086 0.830043 0.750000 0 . 1
Be Be6 1 0.339914 0.169957 0.250000 0 . 1
Be Be7 1 0.830043 0.169957 0.250000 0 . 1
Be Be8 1 0.169957 0.339914 0.750000 0 . 1
W W9 1 0.333333 0.666667 0.062832 0 . 1
W W10 1 0.666667 0.333333 0.562832 0 . 1
W W11 1 0.666667 0.333333 0.937168 0 . 1
W W12 1 0.333333 0.666667 0.437168 0 . 1
|
Be8 W4
1.0
4.459384 0.000000 0.000000
-2.229692 3.861940 0.000000
0.000000 0.000000 7.336997
Be W
8 4
direct
0.000000 0.000000 0.000000 Be
0.000000 0.000000 0.500000 Be
0.830043 0.660086 0.250000 Be
0.169957 0.830043 0.750000 Be
0.660086 0.830043 0.750000 Be
0.339914 0.169957 0.250000 Be
0.830043 0.169957 0.250000 Be
0.169957 0.339914 0.750000 Be
0.333333 0.666667 0.062832 W
0.666667 0.333333 0.562832 W
0.666667 0.333333 0.937168 W
0.333333 0.666667 0.437168 W
| 0.005749
| 169.537132
| 169.634379
| 169.731626
| 217.995312
| 217.99669
| 217.998067
| 0.191059
|
[[ 2.42421269e-03 -3.89934184e-04 -4.98441792e-04 0.00000000e+00
0.00000000e+00 4.25509520e-07]
[-3.89934184e-04 2.42218403e-03 -4.99246537e-04 0.00000000e+00
0.00000000e+00 -6.84431314e-08]
[-4.98441792e-04 -4.99246537e-04 2.51610292e-03 0.00000000e+00
0.00000000e+00 -8.74889109e-08]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 6.06286720e-03
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
6.07368467e-03 0.00000000e+00]
[ 4.25509520e-07 -6.84431314e-08 -8.74889109e-08 0.00000000e+00
0.00000000e+00 5.68868290e-03]]
|
[[ 4.49921592e+02 9.46732139e+01 1.07914900e+02 0.00000000e+00
0.00000000e+00 -3.08550917e-02]
[ 9.46732139e+01 4.50376278e+02 1.08118742e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 1.07914900e+02 1.08118742e+02 4.40271022e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.64938464e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.64644702e+02 0.00000000e+00]
[-3.08550917e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.75787617e+02]]
|
[[ 4.49921592e+02 9.46732139e+01 1.07914900e+02 0.00000000e+00
0.00000000e+00 -3.08550917e-02]
[ 9.46732139e+01 4.50376278e+02 1.08118742e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 1.07914900e+02 1.08118742e+02 4.40271022e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.64938464e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.64644702e+02 0.00000000e+00]
[-3.08550917e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.75787617e+02]]
|
mp-11286
|
CaHg
| 2
| 221
| 55.19559
|
Full Formula (Ca1 Hg1)
Reduced Formula: CaHg
abc : 3.807455 3.807455 3.807455
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Ca 0 0 0
1 Hg 0.5 0.5 0.5
|
#\#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_CaHg
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.80745513
_cell_length_b 3.80745513
_cell_length_c 3.80745513
_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 221
_chemical_formula_structural CaHg
_chemical_formula_sum 'Ca1 Hg1'
_cell_volume 55.1955902461
_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
Ca Ca1 1 0.000000 0.000000 0.000000 0 . 1
Hg Hg2 1 0.500000 0.500000 0.500000 0 . 1
|
Ca1 Hg1
1.0
3.807455 0.000000 0.000000
0.000000 3.807455 0.000000
0.000000 0.000000 3.807455
Ca Hg
1 1
direct
0.000000 0.000000 0.000000 Ca
0.500000 0.500000 0.500000 Hg
| 0.598015
| 18.396895
| 19.497057
| 20.597219
| 35.024466
| 35.024466
| 35.024466
| 0.265229
|
[[ 0.02904424 -0.00976348 -0.00976386 0. 0. 0. ]
[-0.00976348 0.02904421 -0.00976356 0. 0. 0. ]
[-0.00976386 -0.00976356 0.02904482 0. 0. 0. ]
[ 0. 0. 0. 0.03885098 0. 0. ]
[ 0. 0. 0. 0. 0.03885095 0. ]
[ 0. 0. 0. 0. 0. 0.03885082]]
|
[[52.20349707 26.43524606 26.43534753 0. 0. 0. ]
[26.43524606 52.20314825 26.43496158 0. 0. 0. ]
[26.43534753 26.43496158 52.20243998 0. 0. 0. ]
[ 0. 0. 0. 25.73937538 0. 0. ]
[ 0. 0. 0. 0. 25.73939537 0. ]
[ 0. 0. 0. 0. 0. 25.73948029]]
|
[[52.20349707 26.43524606 26.43534753 0. 0. 0. ]
[26.43524606 52.20314825 26.43496158 0. 0. 0. ]
[26.43534753 26.43496158 52.20243998 0. 0. 0. ]
[ 0. 0. 0. 25.73937538 0. 0. ]
[ 0. 0. 0. 0. 25.73939537 0. ]
[ 0. 0. 0. 0. 0. 25.73948029]]
|
mp-11287
|
CaHg2
| 3
| 191
| 79.460671
|
Full Formula (Ca1 Hg2)
Reduced Formula: CaHg2
abc : 5.028391 5.028390 3.628804
angles: 90.000000 90.000000 119.999997
Sites (3)
# SP a b c
--- ---- -------- -------- ---
0 Ca 0 0 0
1 Hg 0.333333 0.666667 0.5
2 Hg 0.666667 0.333333 0.5
|
#\#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_CaHg2
_symmetry_space_group_name_H-M P6/mmm
_cell_length_a 5.02839072
_cell_length_b 5.0283907428
_cell_length_c 3.6288044
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.99999985
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 191
_chemical_formula_structural CaHg2
_chemical_formula_sum 'Ca1 Hg2'
_cell_volume 79.4606706567
_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
Ca Ca1 1 0.000000 0.000000 0.000000 0 . 1
Hg Hg2 1 0.333333 0.666667 0.500000 0 . 1
Hg Hg3 1 0.666667 0.333333 0.500000 0 . 1
|
Ca1 Hg2
1.0
5.028391 0.000000 0.000000
-2.514195 4.354714 0.000000
0.000000 0.000000 3.628804
Ca Hg
1 2
direct
0.000000 0.000000 0.000000 Ca
0.333333 0.666667 0.500000 Hg
0.666667 0.333333 0.500000 Hg
| 0.913144
| 15.012233
| 16.127673
| 17.243113
| 34.588849
| 37.531039
| 40.473228
| 0.312062
|
[[ 0.01713892 -0.00820599 -0.00330262 0. 0. 0. ]
[-0.00820599 0.01698018 -0.00324914 0. 0. 0. ]
[-0.00330262 -0.00324914 0.02430745 0. 0. 0. ]
[ 0. 0. 0. 0.09320984 0. 0. ]
[ 0. 0. 0. 0. 0.09223165 0. ]
[ 0. 0. 0. 0. 0. 0.05004116]]
|
[[82.16424537 42.94187046 16.90351887 0. 0. 0. ]
[42.94187046 82.8809289 16.91302418 0. 0. 0. ]
[16.90351887 16.91302418 45.69705329 0. 0. 0. ]
[ 0. 0. 0. 10.72848124 0. 0. ]
[ 0. 0. 0. 0. 10.842265 0. ]
[ 0. 0. 0. 0. 0. 19.98354819]]
|
[[82.16424537 42.94187046 16.90351887 0. 0. 0. ]
[42.94187046 82.8809289 16.91302418 0. 0. 0. ]
[16.90351887 16.91302418 45.69705329 0. 0. 0. ]
[ 0. 0. 0. 10.72848124 0. 0. ]
[ 0. 0. 0. 0. 10.842265 0. ]
[ 0. 0. 0. 0. 0. 19.98354819]]
|
mp-11288
|
Ca3Hg2
| 10
| 127
| 310.724681
|
Full Formula (Ca6 Hg4)
Reduced Formula: Ca3Hg2
abc : 8.642097 8.642097 4.160423
angles: 90.000000 90.000000 90.000000
Sites (10)
# SP a b c
--- ---- -------- -------- ---
0 Ca 0 0 0
1 Ca 0.5 0.5 0
2 Ca 0.155003 0.655003 0.5
3 Ca 0.344997 0.155003 0.5
4 Ca 0.655003 0.844997 0.5
5 Ca 0.844997 0.344997 0.5
6 Hg 0.357018 0.857018 0
7 Hg 0.142982 0.357018 0
8 Hg 0.857018 0.642982 0
9 Hg 0.642982 0.142982 0
|
#\#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_Ca3Hg2
_symmetry_space_group_name_H-M P4/mbm
_cell_length_a 8.64209696
_cell_length_b 8.64209696
_cell_length_c 4.16042293
_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 127
_chemical_formula_structural Ca3Hg2
_chemical_formula_sum 'Ca6 Hg4'
_cell_volume 310.724680725
_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 0.000000 0 . 1
Ca Ca3 1 0.155003 0.655003 0.500000 0 . 1
Ca Ca4 1 0.344997 0.155003 0.500000 0 . 1
Ca Ca5 1 0.655003 0.844997 0.500000 0 . 1
Ca Ca6 1 0.844997 0.344997 0.500000 0 . 1
Hg Hg7 1 0.357018 0.857018 0.000000 0 . 1
Hg Hg8 1 0.142982 0.357018 0.000000 0 . 1
Hg Hg9 1 0.857018 0.642982 0.000000 0 . 1
Hg Hg10 1 0.642982 0.142982 0.000000 0 . 1
|
Ca6 Hg4
1.0
8.642097 0.000000 0.000000
0.000000 8.642097 0.000000
0.000000 0.000000 4.160423
Ca Hg
6 4
direct
0.000000 0.000000 0.000000 Ca
0.500000 0.500000 0.000000 Ca
0.155003 0.655003 0.500000 Ca
0.344997 0.155003 0.500000 Ca
0.655003 0.844997 0.500000 Ca
0.844997 0.344997 0.500000 Ca
0.357018 0.857018 0.000000 Hg
0.142982 0.357018 0.000000 Hg
0.857018 0.642982 0.000000 Hg
0.642982 0.142982 0.000000 Hg
| 1.427706
| 9.964201
| 11.385679
| 12.807158
| 30.362277
| 30.379282
| 30.396286
| 0.333419
|
[[ 0.0453119 -0.00454677 -0.0305836 0. 0. 0. ]
[-0.00454677 0.04530693 -0.03057934 0. 0. 0. ]
[-0.0305836 -0.03057934 0.07373619 0. 0. 0. ]
[ 0. 0. 0. 0.05256154 0. 0. ]
[ 0. 0. 0. 0. 0.05256166 0. ]
[ 0. 0. 0. 0. 0. 0.08992019]]
|
[[42.50423671 22.447487 26.93876209 0. 0. 0. ]
[22.447487 42.50611505 26.93838412 0. 0. 0. ]
[26.93876209 26.93838412 35.90695632 0. 0. 0. ]
[ 0. 0. 0. 19.02531674 0. 0. ]
[ 0. 0. 0. 0. 19.02527499 0. ]
[ 0. 0. 0. 0. 0. 11.12097241]]
|
[[42.50423671 22.447487 26.93876209 0. 0. 0. ]
[22.447487 42.50611505 26.93838412 0. 0. 0. ]
[26.93876209 26.93838412 35.90695632 0. 0. 0. ]
[ 0. 0. 0. 19.02531674 0. 0. ]
[ 0. 0. 0. 0. 19.02527499 0. ]
[ 0. 0. 0. 0. 0. 11.12097241]]
|
mp-1129
|
ScIr
| 2
| 221
| 33.818188
|
Full Formula (Sc1 Ir1)
Reduced Formula: ScIr
abc : 3.233827 3.233827 3.233827
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Sc 0.5 0.5 0.5
1 Ir 0 0 0
|
#\#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_ScIr
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.23382698
_cell_length_b 3.23382698
_cell_length_c 3.23382698
_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 221
_chemical_formula_structural ScIr
_chemical_formula_sum 'Sc1 Ir1'
_cell_volume 33.8181884725
_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
Sc Sc1 1 0.500000 0.500000 0.500000 0 . 1
Ir Ir2 1 0.000000 0.000000 0.000000 0 . 1
|
Sc1 Ir1
1.0
3.233827 0.000000 0.000000
0.000000 3.233827 0.000000
0.000000 0.000000 3.233827
Sc Ir
1 1
direct
0.500000 0.500000 0.500000 Sc
0.000000 0.000000 0.000000 Ir
| 0.066277
| 74.861443
| 75.357552
| 75.85366
| 165.68068
| 165.68125
| 165.681819
| 0.302523
|
[[ 0.00575607 -0.00187817 -0.00187327 0. 0. 0. ]
[-0.00187817 0.00575608 -0.00187327 0. 0. 0. ]
[-0.00187327 -0.00187327 0.00577298 0. 0. 0. ]
[ 0. 0. 0. 0.0120812 0. 0. ]
[ 0. 0. 0. 0. 0.0120812 0. ]
[ 0. 0. 0. 0. 0. 0.01208118]]
|
[[253.3097809 122.32081248 121.88816148 0. 0.
0. ]
[122.32081248 253.30918731 121.88801355 0. 0.
0. ]
[121.88816148 121.88801355 252.3234283 0. 0.
0. ]
[ 0. 0. 0. 82.77324382 0.
0. ]
[ 0. 0. 0. 0. 82.77320984
0. ]
[ 0. 0. 0. 0. 0.
82.77337781]]
|
[[253.3097809 122.32081248 121.88816148 0. 0.
0. ]
[122.32081248 253.30918731 121.88801355 0. 0.
0. ]
[121.88816148 121.88801355 252.3234283 0. 0.
0. ]
[ 0. 0. 0. 82.77324382 0.
0. ]
[ 0. 0. 0. 0. 82.77320984
0. ]
[ 0. 0. 0. 0. 0.
82.77337781]]
|
mp-11290
|
CaSn3
| 4
| 221
| 109.092405
|
Full Formula (Ca1 Sn3)
Reduced Formula: CaSn3
abc : 4.778206 4.778206 4.778206
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Ca 0 0 0
1 Sn 0 0.5 0.5
2 Sn 0.5 0.5 0
3 Sn 0.5 0 0.5
|
#\#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_CaSn3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 4.77820566
_cell_length_b 4.77820566
_cell_length_c 4.77820566
_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 221
_chemical_formula_structural CaSn3
_chemical_formula_sum 'Ca1 Sn3'
_cell_volume 109.09240477
_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
Ca Ca1 1 0.000000 0.000000 0.000000 0 . 1
Sn Sn2 1 0.000000 0.500000 0.500000 0 . 1
Sn Sn3 1 0.500000 0.500000 0.000000 0 . 1
Sn Sn4 1 0.500000 0.000000 0.500000 0 . 1
|
Ca1 Sn3
1.0
4.778206 0.000000 0.000000
0.000000 4.778206 0.000000
0.000000 0.000000 4.778206
Ca Sn
1 3
direct
0.000000 0.000000 0.000000 Ca
0.000000 0.500000 0.500000 Sn
0.500000 0.500000 0.000000 Sn
0.500000 0.000000 0.500000 Sn
| 0.070366
| 25.872347
| 26.054401
| 26.236454
| 43.35359
| 43.35359
| 43.35359
| 0.249662
|
[[ 0.0173508 -0.0048311 -0.004831 0. 0. 0. ]
[-0.0048311 0.01735066 -0.00483101 0. 0. 0. ]
[-0.004831 -0.00483101 0.0173509 0. 0. 0. ]
[ 0. 0. 0. 0.0348431 0. 0. ]
[ 0. 0. 0. 0. 0.03484304 0. ]
[ 0. 0. 0. 0. 0. 0.03484311]]
|
[[73.40825299 28.32664203 28.32597225 0. 0. 0. ]
[28.32664203 73.40892156 28.32619484 0. 0. 0. ]
[28.32597225 28.32619484 73.40751365 0. 0. 0. ]
[ 0. 0. 0. 28.70008786 0. 0. ]
[ 0. 0. 0. 0. 28.70013975 0. ]
[ 0. 0. 0. 0. 0. 28.70008217]]
|
[[73.40825299 28.32664203 28.32597225 0. 0. 0. ]
[28.32664203 73.40892156 28.32619484 0. 0. 0. ]
[28.32597225 28.32619484 73.40751365 0. 0. 0. ]
[ 0. 0. 0. 28.70008786 0. 0. ]
[ 0. 0. 0. 0. 28.70013975 0. ]
[ 0. 0. 0. 0. 0. 28.70008217]]
|
mp-11299
|
Cd2Hg
| 6
| 139
| 144.55626
|
Full Formula (Cd4 Hg2)
Reduced Formula: Cd2Hg
abc : 4.038342 4.038342 8.864022
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- --- --------
0 Cd 0.5 0.5 0.833681
1 Cd 0.5 0.5 0.166319
2 Cd 0 0 0.333681
3 Cd 0 0 0.666319
4 Hg 0 0 0
5 Hg 0.5 0.5 0.5
|
#\#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_Cd2Hg
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 4.03834156
_cell_length_b 4.03834156
_cell_length_c 8.86402164
_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 139
_chemical_formula_structural Cd2Hg
_chemical_formula_sum 'Cd4 Hg2'
_cell_volume 144.556260359
_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 0.500000 0.500000 0.833681 0 . 1
Cd Cd2 1 0.500000 0.500000 0.166319 0 . 1
Cd Cd3 1 0.000000 0.000000 0.333681 0 . 1
Cd Cd4 1 0.000000 0.000000 0.666319 0 . 1
Hg Hg5 1 0.000000 0.000000 0.000000 0 . 1
Hg Hg6 1 0.500000 0.500000 0.500000 0 . 1
|
Cd4 Hg2
1.0
4.038342 0.000000 0.000000
0.000000 4.038342 0.000000
0.000000 0.000000 8.864022
Cd Hg
4 2
direct
0.500000 0.500000 0.833681 Cd
0.500000 0.500000 0.166319 Cd
0.000000 0.000000 0.333681 Cd
0.000000 0.000000 0.666319 Cd
0.000000 0.000000 0.000000 Hg
0.500000 0.500000 0.500000 Hg
| 1.712603
| 11.314665
| 13.112413
| 14.910162
| 35.17498
| 37.351208
| 39.527437
| 0.34286
|
[[ 0.05331422 -0.03587658 -0.00470399 0. 0. 0. ]
[-0.03587658 0.05331358 -0.00470391 0. 0. 0. ]
[-0.00470399 -0.00470391 0.01237048 0. 0. 0. ]
[ 0. 0. 0. 0.06599826 0. 0. ]
[ 0. 0. 0. 0. 0.06599825 0. ]
[ 0. 0. 0. 0. 0. 0.0908642 ]]
|
[[ 41.68104207 30.46931605 27.43567327 0. 0.
0. ]
[ 30.46931605 41.68150823 27.43577562 0. 0.
0. ]
[ 27.43567327 27.43577562 101.70284884 0. 0.
0. ]
[ 0. 0. 0. 15.1519141 0.
0. ]
[ 0. 0. 0. 0. 15.15191778
0. ]
[ 0. 0. 0. 0. 0.
11.00543389]]
|
[[ 41.68104207 30.46931605 27.43567327 0. 0.
0. ]
[ 30.46931605 41.68150823 27.43577562 0. 0.
0. ]
[ 27.43567327 27.43577562 101.70284884 0. 0.
0. ]
[ 0. 0. 0. 15.1519141 0.
0. ]
[ 0. 0. 0. 0. 15.15191778
0. ]
[ 0. 0. 0. 0. 0.
11.00543389]]
|
mp-113
|
Tc
| 2
| 194
| 29.202238
|
Full Formula (Tc2)
Reduced Formula: Tc
abc : 2.761724 2.761724 4.421044
angles: 90.000000 90.000000 120.000001
Sites (2)
# SP a b c
--- ---- -------- -------- ----
0 Tc 0.333333 0.666667 0.75
1 Tc 0.666667 0.333333 0.25
|
#\#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_Tc
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 2.76172437
_cell_length_b 2.76172407689
_cell_length_c 4.42104408
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999991653
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Tc
_chemical_formula_sum Tc2
_cell_volume 29.2022377
_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
Tc Tc1 1 0.333333 0.666667 0.750000 0 . 1
Tc Tc2 1 0.666667 0.333333 0.250000 0 . 1
|
Tc2
1.0
2.761724 0.000000 0.000000
-1.380862 2.391723 0.000000
0.000000 0.000000 4.421044
Tc
2
direct
0.333333 0.666667 0.750000 Tc
0.666667 0.333333 0.250000 Tc
| 0.135613
| 139.998055
| 141.892759
| 143.787463
| 300.14604
| 300.187337
| 300.228634
| 0.295829
|
[[ 2.61229808e-03 -9.80014185e-04 -4.99926831e-04 0.00000000e+00
0.00000000e+00 -6.55164354e-06]
[-9.80014185e-04 2.61417636e-03 -5.05584325e-04 0.00000000e+00
0.00000000e+00 4.54254011e-06]
[-4.99926831e-04 -5.05584325e-04 2.07628769e-03 0.00000000e+00
0.00000000e+00 3.85333146e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 8.49440805e-03
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
7.45842465e-03 0.00000000e+00]
[-6.55164354e-06 4.54254011e-06 3.85333146e-06 0.00000000e+00
0.00000000e+00 7.37756604e-03]]
|
[[ 4.98841859e+02 2.20627367e+02 1.73833971e+02 0.00000000e+00
0.00000000e+00 2.16356650e-01]
[ 2.20627367e+02 4.99014345e+02 1.74634832e+02 0.00000000e+00
0.00000000e+00 -2.02539252e-01]
[ 1.73833971e+02 1.74634832e+02 5.66009163e+02 0.00000000e+00
0.00000000e+00 -2.48782378e-01]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.17724507e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.34076571e+02 0.00000000e+00]
[ 2.16356650e-01 -2.02539252e-01 -2.48782378e-01 0.00000000e+00
0.00000000e+00 1.35546506e+02]]
|
[[ 4.98841859e+02 2.20627367e+02 1.73833971e+02 0.00000000e+00
0.00000000e+00 2.16356650e-01]
[ 2.20627367e+02 4.99014345e+02 1.74634832e+02 0.00000000e+00
0.00000000e+00 -2.02539252e-01]
[ 1.73833971e+02 1.74634832e+02 5.66009163e+02 0.00000000e+00
0.00000000e+00 -2.48782378e-01]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.17724507e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.34076571e+02 0.00000000e+00]
[ 2.16356650e-01 -2.02539252e-01 -2.48782378e-01 0.00000000e+00
0.00000000e+00 1.35546506e+02]]
|
mp-11300
|
TiCdHg2
| 4
| 123
| 82.71951
|
Full Formula (Ti1 Cd1 Hg2)
Reduced Formula: TiCdHg2
abc : 4.465273 4.465273 4.148699
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Ti 0.5 0.5 0
1 Cd 0 0 0
2 Hg 0 0.5 0.5
3 Hg 0.5 0 0.5
|
#\#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_TiCdHg2
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 4.46527283
_cell_length_b 4.46527283
_cell_length_c 4.14869928
_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 123
_chemical_formula_structural TiCdHg2
_chemical_formula_sum 'Ti1 Cd1 Hg2'
_cell_volume 82.7195103866
_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
Ti Ti1 1 0.500000 0.500000 0.000000 0 . 1
Cd Cd2 1 0.000000 0.000000 0.000000 0 . 1
Hg Hg3 1 0.000000 0.500000 0.500000 0 . 1
Hg Hg4 1 0.500000 0.000000 0.500000 0 . 1
|
Ti1 Cd1 Hg2
1.0
4.465273 0.000000 0.000000
0.000000 4.465273 0.000000
0.000000 0.000000 4.148699
Ti Cd Hg
1 1 2
direct
0.500000 0.500000 0.000000 Ti
0.000000 0.000000 0.000000 Cd
0.000000 0.500000 0.500000 Hg
0.500000 0.000000 0.500000 Hg
| 0.995861
| 25.871781
| 28.447578
| 31.023375
| 72.686602
| 72.69604
| 72.705478
| 0.326916
|
[[ 0.01753149 -0.0014977 -0.01129685 0. 0. 0. ]
[-0.0014977 0.01753113 -0.01129648 0. 0. 0. ]
[-0.01129685 -0.01129648 0.02687714 0. 0. 0. ]
[ 0. 0. 0. 0.02421435 0. 0. ]
[ 0. 0. 0. 0. 0.02421427 0. ]
[ 0. 0. 0. 0. 0. 0.03012442]]
|
[[102.75780194 50.20663665 64.29248573 0. 0.
0. ]
[ 50.20663665 102.7581316 64.29189391 0. 0.
0. ]
[ 64.29248573 64.29189391 91.25133829 0. 0.
0. ]
[ 0. 0. 0. 41.2978239 0.
0. ]
[ 0. 0. 0. 0. 41.29797031
0. ]
[ 0. 0. 0. 0. 0.
33.19566382]]
|
[[102.75780194 50.20663665 64.29248573 0. 0.
0. ]
[ 50.20663665 102.7581316 64.29189391 0. 0.
0. ]
[ 64.29248573 64.29189391 91.25133829 0. 0.
0. ]
[ 0. 0. 0. 41.2978239 0.
0. ]
[ 0. 0. 0. 0. 41.29797031
0. ]
[ 0. 0. 0. 0. 0.
33.19566382]]
|
mp-11307
|
MgCd
| 4
| 51
| 86.553779
|
Full Formula (Mg2 Cd2)
Reduced Formula: MgCd
abc : 3.237377 5.054400 5.289605
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- ---- --------
0 Mg 0.5 0.25 0.683797
1 Mg 0.5 0.75 0.316203
2 Cd 0 0.25 0.182023
3 Cd 0 0.75 0.817977
|
#\#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_MgCd
_symmetry_space_group_name_H-M Pmmb
_cell_length_a 3.23737679
_cell_length_b 5.05439965
_cell_length_c 5.28960458
_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 51
_chemical_formula_structural MgCd
_chemical_formula_sum 'Mg2 Cd2'
_cell_volume 86.5537791887
_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
Mg Mg1 1 0.500000 0.250000 0.683797 0 . 1
Mg Mg2 1 0.500000 0.750000 0.316203 0 . 1
Cd Cd3 1 0.000000 0.250000 0.182023 0 . 1
Cd Cd4 1 0.000000 0.750000 0.817977 0 . 1
|
Mg2 Cd2
1.0
3.237377 0.000000 0.000000
0.000000 5.054400 0.000000
0.000000 0.000000 5.289605
Mg Cd
2 2
direct
0.500000 0.250000 0.683797 Mg
0.500000 0.750000 0.316203 Mg
0.000000 0.250000 0.182023 Cd
0.000000 0.750000 0.817977 Cd
| 0.16674
| 19.43059
| 19.751207
| 20.071825
| 43.201313
| 43.238747
| 43.276181
| 0.301784
|
[[ 0.02452726 -0.00499432 -0.01091877 0. 0. 0. ]
[-0.00499432 0.01577429 -0.00354398 0. 0. 0. ]
[-0.01091877 -0.00354398 0.02176005 0. 0. 0. ]
[ 0. 0. 0. 0.05039872 0. 0. ]
[ 0. 0. 0. 0. 0.04501532 0. ]
[ 0. 0. 0. 0. 0. 0.05322061]]
|
[[62.38228699 27.80082885 35.83004615 0. 0. 0. ]
[27.80082885 78.19157245 26.68468483 0. 0. 0. ]
[35.83004615 26.68468483 68.28064624 0. 0. 0. ]
[ 0. 0. 0. 19.84177212 0. 0. ]
[ 0. 0. 0. 0. 22.21465992 0. ]
[ 0. 0. 0. 0. 0. 18.78971168]]
|
[[68.28064624 35.83004615 26.68468483 0. 0. 0. ]
[35.83004615 62.38228699 27.80082885 0. 0. 0. ]
[26.68468483 27.80082885 78.19157245 0. 0. 0. ]
[ 0. 0. 0. 18.78971168 0. 0. ]
[ 0. 0. 0. 0. 19.84177212 0. ]
[ 0. 0. 0. 0. 0. 22.21465992]]
|
mp-1135
|
NbPd3
| 8
| 139
| 125.96885
|
Full Formula (Nb2 Pd6)
Reduced Formula: NbPd3
abc : 3.944359 3.944359 8.096743
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- --- --- ----
0 Nb 0 0 0
1 Nb 0.5 0.5 0.5
2 Pd 0.5 0.5 0
3 Pd 0.5 0 0.75
4 Pd 0 0.5 0.75
5 Pd 0 0 0.5
6 Pd 0 0.5 0.25
7 Pd 0.5 0 0.25
|
#\#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_NbPd3
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 3.94435882
_cell_length_b 3.94435882
_cell_length_c 8.09674261
_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 139
_chemical_formula_structural NbPd3
_chemical_formula_sum 'Nb2 Pd6'
_cell_volume 125.968850293
_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
Nb Nb1 1 0.000000 0.000000 0.000000 0 . 1
Nb Nb2 1 0.500000 0.500000 0.500000 0 . 1
Pd Pd3 1 0.500000 0.500000 0.000000 0 . 1
Pd Pd4 1 0.500000 0.000000 0.750000 0 . 1
Pd Pd5 1 0.000000 0.500000 0.750000 0 . 1
Pd Pd6 1 0.000000 0.000000 0.500000 0 . 1
Pd Pd7 1 0.000000 0.500000 0.250000 0 . 1
Pd Pd8 1 0.500000 0.000000 0.250000 0 . 1
|
Nb2 Pd6
1.0
3.944359 0.000000 0.000000
0.000000 3.944359 0.000000
0.000000 0.000000 8.096743
Nb Pd
2 6
direct
0.000000 0.000000 0.000000 Nb
0.500000 0.500000 0.500000 Nb
0.500000 0.500000 0.000000 Pd
0.500000 0.000000 0.750000 Pd
0.000000 0.500000 0.750000 Pd
0.000000 0.000000 0.500000 Pd
0.000000 0.500000 0.250000 Pd
0.500000 0.000000 0.250000 Pd
| 0.604123
| 79.107732
| 83.886738
| 88.665743
| 200.076306
| 200.077214
| 200.078122
| 0.31607
|
[[ 7.04840201e-03 -3.49338440e-03 -1.88088159e-03 0.00000000e+00
-3.02637963e-09 -1.03134022e-05]
[-3.49338440e-03 7.05176003e-03 -1.88559775e-03 0.00000000e+00
1.88535299e-09 6.42497179e-06]
[-1.88088159e-03 -1.88559775e-03 5.41765852e-03 0.00000000e+00
1.14558674e-09 3.90397053e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 9.33875939e-03
0.00000000e+00 0.00000000e+00]
[-3.02637963e-09 1.88535299e-09 1.14558674e-09 0.00000000e+00
9.33834717e-03 2.58940385e-06]
[-1.03134022e-05 6.42497179e-06 3.90397053e-06 0.00000000e+00
2.58940385e-06 8.82426089e-03]]
|
[[ 2.69901321e+02 1.75053964e+02 1.54630144e+02 0.00000000e+00
0.00000000e+00 1.19580845e-01]
[ 1.75053964e+02 2.69897883e+02 1.54711644e+02 0.00000000e+00
0.00000000e+00 -6.03647200e-02]
[ 1.54630144e+02 1.54711644e+02 2.92112386e+02 0.00000000e+00
0.00000000e+00 -6.11556283e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.07080604e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.07085340e+02 -3.14232767e-02]
[ 1.19580845e-01 -6.03647200e-02 -6.11556283e-02 0.00000000e+00
-3.14232767e-02 1.13324159e+02]]
|
[[ 2.69901321e+02 1.75053964e+02 1.54630144e+02 0.00000000e+00
0.00000000e+00 1.19580845e-01]
[ 1.75053964e+02 2.69897883e+02 1.54711644e+02 0.00000000e+00
0.00000000e+00 -6.03647200e-02]
[ 1.54630144e+02 1.54711644e+02 2.92112386e+02 0.00000000e+00
0.00000000e+00 -6.11556283e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.07080604e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.07085340e+02 -3.14232767e-02]
[ 1.19580845e-01 -6.03647200e-02 -6.11556283e-02 0.00000000e+00
-3.14232767e-02 1.13324159e+02]]
|
mp-11350
|
CaAl9Co2
| 12
| 191
| 208.014645
|
Full Formula (Ca1 Al9 Co2)
Reduced Formula: CaAl9Co2
abc : 7.892388 7.892388 3.856083
angles: 90.000000 90.000000 119.999998
Sites (12)
# SP a b c
--- ---- -------- -------- ---
0 Ca 0 0 0
1 Al 0.5 0 0
2 Al 0.5 0.5 0
3 Al 0 0.5 0
4 Al 0.212328 0.424654 0.5
5 Al 0.787672 0.212328 0.5
6 Al 0.424654 0.212328 0.5
7 Al 0.575346 0.787672 0.5
8 Al 0.212328 0.787672 0.5
9 Al 0.787672 0.575346 0.5
10 Co 0.333333 0.666667 0
11 Co 0.666667 0.333333 0
|
#\#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_CaAl9Co2
_symmetry_space_group_name_H-M P6/mmm
_cell_length_a 7.89238829
_cell_length_b 7.89238786438
_cell_length_c 3.8560833
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999997634
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 191
_chemical_formula_structural CaAl9Co2
_chemical_formula_sum 'Ca1 Al9 Co2'
_cell_volume 208.014645381
_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
Ca Ca1 1 0.000000 0.000000 0.000000 0 . 1
Al Al2 1 0.500000 0.000000 0.000000 0 . 1
Al Al3 1 0.500000 0.500000 0.000000 0 . 1
Al Al4 1 0.000000 0.500000 0.000000 0 . 1
Al Al5 1 0.212328 0.424654 0.500000 0 . 1
Al Al6 1 0.787672 0.212328 0.500000 0 . 1
Al Al7 1 0.424654 0.212328 0.500000 0 . 1
Al Al8 1 0.575346 0.787672 0.500000 0 . 1
Al Al9 1 0.212328 0.787672 0.500000 0 . 1
Al Al10 1 0.787672 0.575346 0.500000 0 . 1
Co Co11 1 0.333333 0.666667 0.000000 0 . 1
Co Co12 1 0.666667 0.333333 0.000000 0 . 1
|
Ca1 Al9 Co2
1.0
7.892388 0.000000 0.000000
-3.946194 6.835009 0.000000
0.000000 0.000000 3.856083
Ca Al Co
1 9 2
direct
0.000000 0.000000 0.000000 Ca
0.500000 0.000000 0.000000 Al
0.500000 0.500000 0.000000 Al
0.000000 0.500000 0.000000 Al
0.212328 0.424654 0.500000 Al
0.787672 0.212328 0.500000 Al
0.424654 0.212328 0.500000 Al
0.575346 0.787672 0.500000 Al
0.212328 0.787672 0.500000 Al
0.787672 0.575346 0.500000 Al
0.333333 0.666667 0.000000 Co
0.666667 0.333333 0.000000 Co
| 0.090545
| 55.404166
| 55.875635
| 56.347104
| 84.274879
| 84.50447
| 84.73406
| 0.2291
|
[[ 0.00773085 -0.0025358 -0.00153796 0. 0. 0. ]
[-0.0025358 0.00770854 -0.00153589 0. 0. 0. ]
[-0.00153796 -0.00153589 0.00764585 0. 0. 0. ]
[ 0. 0. 0. 0.0156027 0. 0. ]
[ 0. 0. 0. 0. 0.01558719 0. ]
[ 0. 0. 0. 0. 0. 0.02079617]]
|
[[158.03028341 60.75074879 43.99129468 0. 0.
0. ]
[ 60.75074879 158.48898792 44.05715377 0. 0.
0. ]
[ 43.99129468 44.05715377 148.48887839 0. 0.
0. ]
[ 0. 0. 0. 64.09148878 0.
0. ]
[ 0. 0. 0. 0. 64.15526233
0. ]
[ 0. 0. 0. 0. 0.
48.08578255]]
|
[[158.03028341 60.75074879 43.99129468 0. 0.
0. ]
[ 60.75074879 158.48898792 44.05715377 0. 0.
0. ]
[ 43.99129468 44.05715377 148.48887839 0. 0.
0. ]
[ 0. 0. 0. 64.09148878 0.
0. ]
[ 0. 0. 0. 0. 64.15526233
0. ]
[ 0. 0. 0. 0. 0.
48.08578255]]
|
mp-11358
|
TaCo3
| 4
| 221
| 48.545131
|
Full Formula (Ta1 Co3)
Reduced Formula: TaCo3
abc : 3.647947 3.647947 3.647947
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Ta 0 0 0
1 Co 0 0.5 0.5
2 Co 0.5 0.5 0
3 Co 0.5 0 0.5
|
#\#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_TaCo3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.64794732
_cell_length_b 3.64794732
_cell_length_c 3.64794732
_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 221
_chemical_formula_structural TaCo3
_chemical_formula_sum 'Ta1 Co3'
_cell_volume 48.5451306412
_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
Ta Ta1 1 0.000000 0.000000 0.000000 0 . 1
Co Co2 1 0.000000 0.500000 0.500000 0 . 1
Co Co3 1 0.500000 0.500000 0.000000 0 . 1
Co Co4 1 0.500000 0.000000 0.500000 0 . 1
|
Ta1 Co3
1.0
3.647947 0.000000 0.000000
0.000000 3.647947 0.000000
0.000000 0.000000 3.647947
Ta Co
1 3
direct
0.000000 0.000000 0.000000 Ta
0.000000 0.500000 0.500000 Co
0.500000 0.500000 0.000000 Co
0.500000 0.000000 0.500000 Co
| 0.751763
| 106.945201
| 114.983761
| 123.022321
| 146.842609
| 146.850756
| 146.858903
| 0.189533
|
[[ 5.35458855e-03 -1.54568286e-03 -1.54580707e-03 -5.88589456e-06
4.00287006e-07 -1.81164224e-05]
[-1.54568286e-03 5.36123069e-03 -1.54192307e-03 -4.51670257e-06
3.35274052e-06 -1.83020465e-05]
[-1.54580707e-03 -1.54192307e-03 5.36101926e-03 -4.45065331e-06
-1.30168112e-07 -3.08140800e-05]
[-5.88589456e-06 -4.51670257e-06 -4.45065331e-06 6.38044439e-03
-7.75239879e-09 1.45708816e-07]
[ 4.00287006e-07 3.35274052e-06 -1.30168112e-07 -7.75239879e-09
6.38094157e-03 -3.33478861e-08]
[-1.81164224e-05 -1.83020465e-05 -3.08140800e-05 1.45708816e-07
-3.33478861e-08 6.37786157e-03]]
|
[[ 2.43716423e+02 9.86440978e+01 9.86540998e+01 3.63438375e-01
-6.50988133e-02 1.45198177e+00]
[ 9.86440978e+01 2.43276388e+02 9.84224174e+01 3.31833790e-01
-1.31997140e-01 1.45382231e+00]
[ 9.86540998e+01 9.84224174e+01 2.43296089e+02 3.30350860e-01
-5.29302550e-02 1.73811961e+00]
[ 3.63438375e-01 3.31833790e-01 3.30350860e-01 1.56729696e+02
0.00000000e+00 0.00000000e+00]
[-6.50988133e-02 -1.31997140e-01 -5.29302550e-02 0.00000000e+00
1.56716756e+02 0.00000000e+00]
[ 1.45198177e+00 1.45382231e+00 1.73811961e+00 0.00000000e+00
0.00000000e+00 1.56809059e+02]]
|
[[ 2.43716423e+02 9.86440978e+01 9.86540998e+01 3.63438375e-01
-6.50988133e-02 1.45198177e+00]
[ 9.86440978e+01 2.43276388e+02 9.84224174e+01 3.31833790e-01
-1.31997140e-01 1.45382231e+00]
[ 9.86540998e+01 9.84224174e+01 2.43296089e+02 3.30350860e-01
-5.29302550e-02 1.73811961e+00]
[ 3.63438375e-01 3.31833790e-01 3.30350860e-01 1.56729696e+02
0.00000000e+00 0.00000000e+00]
[-6.50988133e-02 -1.31997140e-01 -5.29302550e-02 0.00000000e+00
1.56716756e+02 0.00000000e+00]
[ 1.45198177e+00 1.45382231e+00 1.73811961e+00 0.00000000e+00
0.00000000e+00 1.56809059e+02]]
|
mp-11361
|
MgCuSn
| 12
| 216
| 243.969271
|
Full Formula (Mg4 Cu4 Sn4)
Reduced Formula: MgCuSn
abc : 6.248537 6.248537 6.248537
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- ---- ----
0 Mg 0.25 0.25 0.25
1 Mg 0.25 0.75 0.75
2 Mg 0.75 0.25 0.75
3 Mg 0.75 0.75 0.25
4 Cu 0 0 0
5 Cu 0 0.5 0.5
6 Cu 0.5 0 0.5
7 Cu 0.5 0.5 0
8 Sn 0.75 0.25 0.25
9 Sn 0.75 0.75 0.75
10 Sn 0.25 0.25 0.75
11 Sn 0.25 0.75 0.25
|
#\#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_MgCuSn
_symmetry_space_group_name_H-M F-43m
_cell_length_a 6.24853744
_cell_length_b 6.24853744
_cell_length_c 6.24853744
_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 216
_chemical_formula_structural MgCuSn
_chemical_formula_sum 'Mg4 Cu4 Sn4'
_cell_volume 243.969271355
_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 0.250000 0.250000 0.250000 0 . 1
Mg Mg2 1 0.250000 0.750000 0.750000 0 . 1
Mg Mg3 1 0.750000 0.250000 0.750000 0 . 1
Mg Mg4 1 0.750000 0.750000 0.250000 0 . 1
Cu Cu5 1 0.000000 0.000000 0.000000 0 . 1
Cu Cu6 1 0.000000 0.500000 0.500000 0 . 1
Cu Cu7 1 0.500000 0.000000 0.500000 0 . 1
Cu Cu8 1 0.500000 0.500000 0.000000 0 . 1
Sn Sn9 1 0.750000 0.250000 0.250000 0 . 1
Sn Sn10 1 0.750000 0.750000 0.750000 0 . 1
Sn Sn11 1 0.250000 0.250000 0.750000 0 . 1
Sn Sn12 1 0.250000 0.750000 0.250000 0 . 1
|
Mg4 Cu4 Sn4
1.0
6.248537 0.000000 0.000000
0.000000 6.248537 0.000000
0.000000 0.000000 6.248537
Mg Cu Sn
4 4 4
direct
0.250000 0.250000 0.250000 Mg
0.250000 0.750000 0.750000 Mg
0.750000 0.250000 0.750000 Mg
0.750000 0.750000 0.250000 Mg
0.000000 0.000000 0.000000 Cu
0.000000 0.500000 0.500000 Cu
0.500000 0.000000 0.500000 Cu
0.500000 0.500000 0.000000 Cu
0.750000 0.250000 0.250000 Sn
0.750000 0.750000 0.750000 Sn
0.250000 0.250000 0.750000 Sn
0.250000 0.750000 0.250000 Sn
| 0.146221
| 29.380856
| 29.810051
| 30.239246
| 63.14308
| 63.147533
| 63.151986
| 0.296057
|
[[ 0.015231 -0.00530949 -0.00473175 0. 0. 0. ]
[-0.00530949 0.01607564 -0.00530907 0. 0. 0. ]
[-0.00473175 -0.00530907 0.01523101 0. 0. 0. ]
[ 0. 0. 0. 0.02922024 0. 0. ]
[ 0. 0. 0. 0. 0.02922096 0. ]
[ 0. 0. 0. 0. 0. 0.02922038]]
|
[[96.55506267 47.23425419 46.46074998 0. 0. 0. ]
[47.23425419 93.4052285 47.23227307 0. 0. 0. ]
[46.46074998 47.23227307 96.55303174 0. 0. 0. ]
[ 0. 0. 0. 34.22284908 0. 0. ]
[ 0. 0. 0. 0. 34.22201482 0. ]
[ 0. 0. 0. 0. 0. 34.22268511]]
|
[[96.55506267 47.23425419 46.46074998 0. 0. 0. ]
[47.23425419 93.4052285 47.23227307 0. 0. 0. ]
[46.46074998 47.23227307 96.55303174 0. 0. 0. ]
[ 0. 0. 0. 34.22284908 0. 0. ]
[ 0. 0. 0. 0. 34.22201482 0. ]
[ 0. 0. 0. 0. 0. 34.22268511]]
|
mp-11364
|
TiCu
| 2
| 221
| 29.401224
|
Full Formula (Ti1 Cu1)
Reduced Formula: TiCu
abc : 3.088574 3.088574 3.082118
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Ti 0.5 0.5 0.5
1 Cu 0 0 0
|
#\#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_TiCu
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 3.08857441
_cell_length_b 3.08857441
_cell_length_c 3.08211813
_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 123
_chemical_formula_structural TiCu
_chemical_formula_sum 'Ti1 Cu1'
_cell_volume 29.4012244695
_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
Ti Ti1 1 0.500000 0.500000 0.500000 0 . 1
Cu Cu2 1 0.000000 0.000000 0.000000 0 . 1
|
Ti1 Cu1
1.0
3.088574 0.000000 0.000000
0.000000 3.088574 0.000000
0.000000 0.000000 3.082118
Ti Cu
1 1
direct
0.500000 0.500000 0.500000 Ti
0.000000 0.000000 0.000000 Cu
| 1.836483
| 36.814243
| 43.575114
| 50.335984
| 128.365773
| 128.36579
| 128.365807
| 0.347523
|
[[ 0.01639894 -0.00704363 -0.00676131 0. 0. 0. ]
[-0.00704363 0.01639865 -0.00676116 0. 0. 0. ]
[-0.00676131 -0.00676116 0.01612486 0. 0. 0. ]
[ 0. 0. 0. 0.01441767 0. 0. ]
[ 0. 0. 0. 0. 0.01441773 0. ]
[ 0. 0. 0. 0. 0. 0.01433021]]
|
[[157.00869348 114.35193772 113.78310151 0. 0.
0. ]
[114.35193772 157.01059265 113.7835016 0. 0.
0. ]
[113.78310151 113.7835016 157.43589551 0. 0.
0. ]
[ 0. 0. 0. 69.35934343 0.
0. ]
[ 0. 0. 0. 0. 69.35905019
0. ]
[ 0. 0. 0. 0. 0.
69.78264801]]
|
[[157.00869348 114.35193772 113.78310151 0. 0.
0. ]
[114.35193772 157.01059265 113.7835016 0. 0.
0. ]
[113.78310151 113.7835016 157.43589551 0. 0.
0. ]
[ 0. 0. 0. 69.35934343 0.
0. ]
[ 0. 0. 0. 0. 69.35905019
0. ]
[ 0. 0. 0. 0. 0.
69.78264801]]
|
mp-1138
|
LiF
| 8
| 225
| 67.991524
|
Full Formula (Li4 F4)
Reduced Formula: LiF
abc : 4.081486 4.081486 4.081486
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- --- --- ---
0 Li 0 0 0
1 Li 0 0.5 0.5
2 Li 0.5 0 0.5
3 Li 0.5 0.5 0
4 F 0 0.5 0
5 F 0 0 0.5
6 F 0.5 0.5 0.5
7 F 0.5 0 0
|
#\#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_LiF
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 4.0814855
_cell_length_b 4.0814855
_cell_length_c 4.0814855
_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 225
_chemical_formula_structural LiF
_chemical_formula_sum 'Li4 F4'
_cell_volume 67.991523695
_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
Li Li1 1 0.000000 0.000000 0.000000 0 . 1
Li Li2 1 0.000000 0.500000 0.500000 0 . 1
Li Li3 1 0.500000 0.000000 0.500000 0 . 1
Li Li4 1 0.500000 0.500000 0.000000 0 . 1
F F5 1 0.000000 0.500000 0.000000 0 . 1
F F6 1 0.000000 0.000000 0.500000 0 . 1
F F7 1 0.500000 0.500000 0.500000 0 . 1
F F8 1 0.500000 0.000000 0.000000 0 . 1
|
Li4 F4
1.0
4.081486 0.000000 0.000000
0.000000 4.081486 0.000000
0.000000 0.000000 4.081486
Li F
4 4
direct
0.000000 0.000000 0.000000 Li
0.000000 0.500000 0.500000 Li
0.500000 0.000000 0.500000 Li
0.500000 0.500000 0.000000 Li
0.000000 0.500000 0.000000 F
0.000000 0.000000 0.500000 F
0.500000 0.500000 0.500000 F
0.500000 0.000000 0.000000 F
| 0.158681
| 50.147699
| 50.943394
| 51.739089
| 69.880749
| 69.881126
| 69.881504
| 0.206758
|
[[ 9.71659649e-03 -2.47328050e-03 -2.47366970e-03 0.00000000e+00
0.00000000e+00 1.71091913e-05]
[-2.47328050e-03 9.71724104e-03 -2.47314250e-03 0.00000000e+00
0.00000000e+00 1.70334742e-05]
[-2.47366970e-03 -2.47314250e-03 9.71644070e-03 0.00000000e+00
0.00000000e+00 1.70858544e-05]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.69814048e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.69814144e-02 0.00000000e+00]
[ 1.71091913e-05 1.70334742e-05 1.70858544e-05 0.00000000e+00
0.00000000e+00 1.69821576e-02]]
|
[[124.57436742 42.53499484 42.541766 0. 0.
-0.2109713 ]
[ 42.53499484 124.56184993 42.53412788 0. 0.
-0.21058527]
[ 42.541766 42.53412788 124.57553927 0. 0.
-0.21085888]
[ 0. 0. 0. 58.887943 0.
0. ]
[ 0. 0. 0. 0. 58.88790967
0. ]
[ -0.2109713 -0.21058527 -0.21085888 0. 0.
58.88596847]]
|
[[124.57436742 42.53499484 42.541766 0. 0.
-0.2109713 ]
[ 42.53499484 124.56184993 42.53412788 0. 0.
-0.21058527]
[ 42.541766 42.53412788 124.57553927 0. 0.
-0.21085888]
[ 0. 0. 0. 58.887943 0.
0. ]
[ 0. 0. 0. 0. 58.88790967
0. ]
[ -0.2109713 -0.21058527 -0.21085888 0. 0.
58.88596847]]
|
mp-11385
|
YFe5
| 6
| 191
| 86.107467
|
Full Formula (Y1 Fe5)
Reduced Formula: YFe5
abc : 5.021627 5.021628 3.942949
angles: 90.000000 90.000000 120.000002
Sites (6)
# SP a b c
--- ---- -------- -------- ---
0 Y 0 0 0
1 Fe 0.333333 0.666667 0
2 Fe 0.666667 0.333333 0
3 Fe 0.5 0 0.5
4 Fe 0.5 0.5 0.5
5 Fe 0 0.5 0.5
|
#\#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_YFe5
_symmetry_space_group_name_H-M P6/mmm
_cell_length_a 5.02162719
_cell_length_b 5.02162788861
_cell_length_c 3.94294934
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000002051
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 191
_chemical_formula_structural YFe5
_chemical_formula_sum 'Y1 Fe5'
_cell_volume 86.1074671525
_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
Y Y1 1 0.000000 0.000000 0.000000 0 . 1
Fe Fe2 1 0.333333 0.666667 0.000000 0 . 1
Fe Fe3 1 0.666667 0.333333 0.000000 0 . 1
Fe Fe4 1 0.500000 0.000000 0.500000 0 . 1
Fe Fe5 1 0.500000 0.500000 0.500000 0 . 1
Fe Fe6 1 0.000000 0.500000 0.500000 0 . 1
|
Y1 Fe5
1.0
5.021627 0.000000 0.000000
-2.510814 4.348857 0.000000
0.000000 0.000000 3.942949
Y Fe
1 5
direct
0.000000 0.000000 0.000000 Y
0.333333 0.666667 0.000000 Fe
0.666667 0.333333 0.000000 Fe
0.500000 0.000000 0.500000 Fe
0.500000 0.500000 0.500000 Fe
0.000000 0.500000 0.500000 Fe
| 0.133918
| 67.276293
| 67.77449
| 68.272687
| 101.717555
| 104.762264
| 107.806972
| 0.233912
|
[[ 6.96516150e-03 -1.20120269e-03 -1.57789936e-03 0.00000000e+00
0.00000000e+00 -5.02591857e-07]
[-1.20120269e-03 6.83123998e-03 -1.62508496e-03 0.00000000e+00
0.00000000e+00 2.85824001e-06]
[-1.57789936e-03 -1.62508496e-03 4.84311720e-03 0.00000000e+00
0.00000000e+00 -6.79947249e-07]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.41964131e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.41795406e-02 0.00000000e+00]
[-5.02591857e-07 2.85824001e-06 -6.79947249e-07 0.00000000e+00
0.00000000e+00 1.52194906e-02]]
|
[[ 1.67375508e+02 4.60821296e+01 6.99939871e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 4.60821296e+01 1.71772359e+02 7.26510647e+01 0.00000000e+00
0.00000000e+00 -2.74915400e-02]
[ 6.99939871e+01 7.26510647e+01 2.53660518e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 7.04403282e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
7.05241466e+01 0.00000000e+00]
[ 0.00000000e+00 -2.74915400e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 6.57052265e+01]]
|
[[ 1.67375508e+02 4.60821296e+01 6.99939871e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 4.60821296e+01 1.71772359e+02 7.26510647e+01 0.00000000e+00
0.00000000e+00 -2.74915400e-02]
[ 6.99939871e+01 7.26510647e+01 2.53660518e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 7.04403282e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
7.05241466e+01 0.00000000e+00]
[ 0.00000000e+00 -2.74915400e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 6.57052265e+01]]
|
mp-1139
|
Co3Mo
| 8
| 194
| 92.570284
|
Full Formula (Co6 Mo2)
Reduced Formula: Co3Mo
abc : 5.113244 5.113244 4.088349
angles: 90.000000 90.000000 120.000001
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 Co 0.837999 0.675998 0.25
1 Co 0.162001 0.837999 0.75
2 Co 0.675998 0.837999 0.75
3 Co 0.324002 0.162001 0.25
4 Co 0.837999 0.162001 0.25
5 Co 0.162001 0.324002 0.75
6 Mo 0.333333 0.666667 0.25
7 Mo 0.666667 0.333333 0.75
|
#\#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_Co3Mo
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 5.1132443
_cell_length_b 5.11324372996
_cell_length_c 4.08834856
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999997218
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Co3Mo
_chemical_formula_sum 'Co6 Mo2'
_cell_volume 92.5702840925
_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 0.837999 0.675998 0.250000 0 . 1
Co Co2 1 0.162001 0.837999 0.750000 0 . 1
Co Co3 1 0.675998 0.837999 0.750000 0 . 1
Co Co4 1 0.324002 0.162001 0.250000 0 . 1
Co Co5 1 0.837999 0.162001 0.250000 0 . 1
Co Co6 1 0.162001 0.324002 0.750000 0 . 1
Mo Mo7 1 0.333333 0.666667 0.250000 0 . 1
Mo Mo8 1 0.666667 0.333333 0.750000 0 . 1
|
Co6 Mo2
1.0
5.113244 0.000000 0.000000
-2.556622 4.428199 0.000000
0.000000 0.000000 4.088349
Co Mo
6 2
direct
0.837999 0.675998 0.250000 Co
0.162001 0.837999 0.750000 Co
0.675998 0.837999 0.750000 Co
0.324002 0.162001 0.250000 Co
0.837999 0.162001 0.250000 Co
0.162001 0.324002 0.750000 Co
0.333333 0.666667 0.250000 Mo
0.666667 0.333333 0.750000 Mo
| 0.133807
| 131.45394
| 133.206402
| 134.958863
| 260.360536
| 260.424716
| 260.488895
| 0.281505
|
[[ 2.71422770e-03 -9.19167740e-04 -5.43785354e-04 0.00000000e+00
0.00000000e+00 5.74248798e-07]
[-9.19167740e-04 2.77851785e-03 -5.14000120e-04 0.00000000e+00
0.00000000e+00 1.33304386e-06]
[-5.43785354e-04 -5.14000120e-04 2.30198873e-03 0.00000000e+00
0.00000000e+00 8.68859152e-07]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 8.84516845e-03
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
8.84972086e-03 0.00000000e+00]
[ 5.74248798e-07 1.33304386e-06 8.68859152e-07 0.00000000e+00
0.00000000e+00 7.31233040e-03]]
|
[[ 4.58869361e+02 1.79256221e+02 1.48421331e+02 0.00000000e+00
0.00000000e+00 -8.63498750e-02]
[ 1.79256221e+02 4.45436777e+02 1.41804153e+02 0.00000000e+00
0.00000000e+00 -1.12130090e-01]
[ 1.48421331e+02 1.41804153e+02 5.01130508e+02 0.00000000e+00
0.00000000e+00 -9.70516533e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.13056072e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.12997914e+02 0.00000000e+00]
[-8.63498750e-02 -1.12130090e-01 -9.70516533e-02 0.00000000e+00
0.00000000e+00 1.36755347e+02]]
|
[[ 4.58869361e+02 1.79256221e+02 1.48421331e+02 0.00000000e+00
0.00000000e+00 -8.63498750e-02]
[ 1.79256221e+02 4.45436777e+02 1.41804153e+02 0.00000000e+00
0.00000000e+00 -1.12130090e-01]
[ 1.48421331e+02 1.41804153e+02 5.01130508e+02 0.00000000e+00
0.00000000e+00 -9.70516533e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.13056072e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.12997914e+02 0.00000000e+00]
[-8.63498750e-02 -1.12130090e-01 -9.70516533e-02 0.00000000e+00
0.00000000e+00 1.36755347e+02]]
|
mp-1143
|
Al2O3
| 30
| 167
| 262.216321
|
Full Formula (Al12 O18)
Reduced Formula: Al2O3
abc : 4.805406 4.805407 13.111997
angles: 90.000000 90.000000 120.000008
Sites (30)
# SP a b c
--- ---- -------- -------- --------
0 Al 0 0 0.352161
1 Al 0.666667 0.333333 0.685495
2 Al 0.333333 0.666667 0.018828
3 Al 0 0 0.147839
4 Al 0.666667 0.333333 0.481172
5 Al 0.333333 0.666667 0.814505
6 Al 0 0 0.852161
7 Al 0.666667 0.333333 0.185495
8 Al 0.333333 0.666667 0.518828
9 Al 0 0 0.647839
10 Al 0.666667 0.333333 0.981172
11 Al 0.333333 0.666667 0.314505
12 O 0.666667 0.02717 0.583333
13 O 0.333333 0.360503 0.916667
14 O 0 0.693836 0.25
15 O 0.02717 0.360503 0.416667
16 O 0.693836 0.693836 0.75
17 O 0.360503 0.02717 0.083333
18 O 0.97283 0.639497 0.583333
19 O 0.639497 0.97283 0.916667
20 O 0.306164 0.306164 0.25
21 O 0.360503 0.333333 0.583333
22 O 0.02717 0.666667 0.916667
23 O 0.693836 0 0.25
24 O 0.639497 0.666667 0.416667
25 O 0.306164 0 0.75
26 O 0.97283 0.333333 0.083333
27 O 0.333333 0.97283 0.416667
28 O 0 0.306164 0.75
29 O 0.666667 0.639497 0.083333
|
#\#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 R-3c
_cell_length_a 4.80540602
_cell_length_b 4.80540674734
_cell_length_c 13.1119974
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000001877
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 167
_chemical_formula_structural Al2O3
_chemical_formula_sum 'Al12 O18'
_cell_volume 262.216321069
_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
Al Al1 1 0.000000 0.000000 0.352161 0 . 1
Al Al2 1 0.666667 0.333333 0.685495 0 . 1
Al Al3 1 0.333333 0.666667 0.018828 0 . 1
Al Al4 1 0.000000 0.000000 0.147839 0 . 1
Al Al5 1 0.666667 0.333333 0.481172 0 . 1
Al Al6 1 0.333333 0.666667 0.814505 0 . 1
Al Al7 1 0.000000 0.000000 0.852161 0 . 1
Al Al8 1 0.666667 0.333333 0.185495 0 . 1
Al Al9 1 0.333333 0.666667 0.518828 0 . 1
Al Al10 1 0.000000 0.000000 0.647839 0 . 1
Al Al11 1 0.666667 0.333333 0.981172 0 . 1
Al Al12 1 0.333333 0.666667 0.314505 0 . 1
O O13 1 0.666667 0.027170 0.583333 0 . 1
O O14 1 0.333333 0.360503 0.916667 0 . 1
O O15 1 0.000000 0.693836 0.250000 0 . 1
O O16 1 0.027170 0.360503 0.416667 0 . 1
O O17 1 0.693836 0.693836 0.750000 0 . 1
O O18 1 0.360503 0.027170 0.083333 0 . 1
O O19 1 0.972830 0.639497 0.583333 0 . 1
O O20 1 0.639497 0.972830 0.916667 0 . 1
O O21 1 0.306164 0.306164 0.250000 0 . 1
O O22 1 0.360503 0.333333 0.583333 0 . 1
O O23 1 0.027170 0.666667 0.916667 0 . 1
O O24 1 0.693836 0.000000 0.250000 0 . 1
O O25 1 0.639497 0.666667 0.416667 0 . 1
O O26 1 0.306164 0.000000 0.750000 0 . 1
O O27 1 0.972830 0.333333 0.083333 0 . 1
O O28 1 0.333333 0.972830 0.416667 0 . 1
O O29 1 0.000000 0.306164 0.750000 0 . 1
O O30 1 0.666667 0.639497 0.083333 0 . 1
|
Al12 O18
1.0
4.805406 0.000000 0.000000
-2.402704 4.161604 0.000000
0.000000 0.000000 13.111997
Al O
12 18
direct
0.000000 0.000000 0.352161 Al
0.666667 0.333333 0.685495 Al
0.333333 0.666667 0.018828 Al
0.000000 0.000000 0.147839 Al
0.666667 0.333333 0.481172 Al
0.333333 0.666667 0.814505 Al
0.000000 0.000000 0.852161 Al
0.666667 0.333333 0.185495 Al
0.333333 0.666667 0.518828 Al
0.000000 0.000000 0.647839 Al
0.666667 0.333333 0.981172 Al
0.333333 0.666667 0.314505 Al
0.666667 0.027170 0.583333 O
0.333333 0.360503 0.916667 O
0.000000 0.693836 0.250000 O
0.027170 0.360503 0.416667 O
0.693836 0.693836 0.750000 O
0.360503 0.027170 0.083333 O
0.972830 0.639497 0.583333 O
0.639497 0.972830 0.916667 O
0.306164 0.306164 0.250000 O
0.360503 0.333333 0.583333 O
0.027170 0.666667 0.916667 O
0.693836 0.000000 0.250000 O
0.639497 0.666667 0.416667 O
0.306164 0.000000 0.750000 O
0.972830 0.333333 0.083333 O
0.333333 0.972830 0.416667 O
0.000000 0.306164 0.750000 O
0.666667 0.639497 0.083333 O
| 0.155
| 145.085
| 147.32
| 149.555
| 232.166
| 232.321
| 232.476
| 0.238
|
[[ 2.59285319e-03 -7.76863789e-04 -4.31444913e-04 -5.15364998e-04
-1.98697043e-09 2.65916745e-10]
[-7.76863789e-04 2.59180737e-03 -4.31126988e-04 5.15060404e-04
1.98579607e-09 -2.65759581e-10]
[-4.31444913e-04 -4.31126988e-04 2.40146138e-03 4.98014839e-08
1.92007754e-13 -2.56964453e-14]
[-5.15364998e-04 5.15060404e-04 4.98014839e-08 7.71106894e-03
2.97297372e-08 -3.97873810e-09]
[-1.98697043e-09 1.98579607e-09 1.92007754e-13 2.97297372e-08
7.71092501e-03 -1.03195501e-03]
[ 2.65916745e-10 -2.65759581e-10 -2.56964453e-14 -3.97873810e-09
-1.03195501e-03 6.74016135e-03]]
|
[[ 4.525220e+02 1.496050e+02 1.081575e+02 2.025050e+01 0.000000e+00
0.000000e+00]
[ 1.496050e+02 4.526850e+02 1.081475e+02 -2.023900e+01 0.000000e+00
0.000000e+00]
[ 1.081575e+02 1.081475e+02 4.552600e+02 2.000000e-03 0.000000e+00
0.000000e+00]
[ 2.025050e+01 -2.023900e+01 2.000000e-03 1.323890e+02 -5.000000e-04
0.000000e+00]
[ 0.000000e+00 0.000000e+00 0.000000e+00 -5.000000e-04 1.323990e+02
2.027100e+01]
[ 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 2.027100e+01
1.514680e+02]]
|
[[ 4.525220e+02 1.496050e+02 1.081575e+02 2.025050e+01 0.000000e+00
0.000000e+00]
[ 1.496050e+02 4.526850e+02 1.081475e+02 -2.023900e+01 0.000000e+00
0.000000e+00]
[ 1.081575e+02 1.081475e+02 4.552600e+02 2.000000e-03 0.000000e+00
0.000000e+00]
[ 2.025050e+01 -2.023900e+01 2.000000e-03 1.323890e+02 -5.000000e-04
0.000000e+00]
[ 0.000000e+00 0.000000e+00 0.000000e+00 -5.000000e-04 1.323990e+02
2.027100e+01]
[ 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 2.027100e+01
1.514680e+02]]
|
mp-11449
|
HfMn2
| 12
| 194
| 169.526861
|
Full Formula (Hf4 Mn8)
Reduced Formula: HfMn2
abc : 4.899896 4.899894 8.153316
angles: 90.000000 90.000000 119.999998
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Hf 0.333333 0.666667 0.436303
1 Hf 0.666667 0.333333 0.936303
2 Hf 0.666667 0.333333 0.563697
3 Hf 0.333333 0.666667 0.063697
4 Mn 0.170545 0.34109 0.75
5 Mn 0.829455 0.170545 0.25
6 Mn 0.34109 0.170545 0.25
7 Mn 0.65891 0.829455 0.75
8 Mn 0 0 0
9 Mn 0 0 0.5
10 Mn 0.829455 0.65891 0.25
11 Mn 0.170545 0.829455 0.75
|
#\#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_HfMn2
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 4.89989586
_cell_length_b 4.89989445876
_cell_length_c 8.15331637
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999995958
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural HfMn2
_chemical_formula_sum 'Hf4 Mn8'
_cell_volume 169.526860492
_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
Hf Hf1 1 0.333333 0.666667 0.436303 0 . 1
Hf Hf2 1 0.666667 0.333333 0.936303 0 . 1
Hf Hf3 1 0.666667 0.333333 0.563697 0 . 1
Hf Hf4 1 0.333333 0.666667 0.063697 0 . 1
Mn Mn5 1 0.170545 0.341090 0.750000 0 . 1
Mn Mn6 1 0.829455 0.170545 0.250000 0 . 1
Mn Mn7 1 0.341090 0.170545 0.250000 0 . 1
Mn Mn8 1 0.658910 0.829455 0.750000 0 . 1
Mn Mn9 1 0.000000 0.000000 0.000000 0 . 1
Mn Mn10 1 0.000000 0.000000 0.500000 0 . 1
Mn Mn11 1 0.829455 0.658910 0.250000 0 . 1
Mn Mn12 1 0.170545 0.829455 0.750000 0 . 1
|
Hf4 Mn8
1.0
4.899896 0.000000 0.000000
-2.449947 4.243433 0.000000
0.000000 0.000000 8.153316
Hf Mn
4 8
direct
0.333333 0.666667 0.436303 Hf
0.666667 0.333333 0.936303 Hf
0.666667 0.333333 0.563697 Hf
0.333333 0.666667 0.063697 Hf
0.170545 0.341090 0.750000 Mn
0.829455 0.170545 0.250000 Mn
0.341090 0.170545 0.250000 Mn
0.658910 0.829455 0.750000 Mn
0.000000 0.000000 0.000000 Mn
0.000000 0.000000 0.500000 Mn
0.829455 0.658910 0.250000 Mn
0.170545 0.829455 0.750000 Mn
| 0.595867
| 50.111143
| 53.078368
| 56.045594
| 191.963165
| 192.32195
| 192.680734
| 0.373632
|
[[ 9.14116839e-03 -6.11702700e-03 -1.43050860e-03 0.00000000e+00
0.00000000e+00 -1.13198153e-05]
[-6.11702700e-03 9.04168562e-03 -1.32384658e-03 0.00000000e+00
0.00000000e+00 2.14707202e-05]
[-1.43050860e-03 -1.32384658e-03 4.76924309e-03 0.00000000e+00
0.00000000e+00 2.26334979e-05]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.61459279e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.61395602e-02 0.00000000e+00]
[-1.13198153e-05 2.14707202e-05 2.26334979e-05 0.00000000e+00
0.00000000e+00 2.50614127e-02]]
|
[[ 2.61769192e+02 1.96582394e+02 1.33084402e+02 0.00000000e+00
0.00000000e+00 -1.70371570e-01]
[ 1.96582394e+02 2.62913322e+02 1.31944520e+02 0.00000000e+00
0.00000000e+00 -2.55613205e-01]
[ 1.33084402e+02 1.31944520e+02 2.86221462e+02 0.00000000e+00
0.00000000e+00 -3.11420828e-01]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 6.19351212e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
6.19595569e+01 0.00000000e+00]
[-1.70371570e-01 -2.55613205e-01 -3.11420828e-01 0.00000000e+00
0.00000000e+00 3.99024037e+01]]
|
[[ 2.61769192e+02 1.96582394e+02 1.33084402e+02 0.00000000e+00
0.00000000e+00 -1.70371570e-01]
[ 1.96582394e+02 2.62913322e+02 1.31944520e+02 0.00000000e+00
0.00000000e+00 -2.55613205e-01]
[ 1.33084402e+02 1.31944520e+02 2.86221462e+02 0.00000000e+00
0.00000000e+00 -3.11420828e-01]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 6.19351212e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
6.19595569e+01 0.00000000e+00]
[-1.70371570e-01 -2.55613205e-01 -3.11420828e-01 0.00000000e+00
0.00000000e+00 3.99024037e+01]]
|
mp-1145
|
TiB2
| 3
| 191
| 25.719456
|
Full Formula (Ti1 B2)
Reduced Formula: TiB2
abc : 3.035351 3.035352 3.223392
angles: 90.000000 90.000000 119.999999
Sites (3)
# SP a b c
--- ---- -------- -------- ---
0 Ti 0 0 0
1 B 0.333333 0.666667 0.5
2 B 0.666667 0.333333 0.5
|
#\#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_TiB2
_symmetry_space_group_name_H-M P6/mmm
_cell_length_a 3.03535107
_cell_length_b 3.03535162154
_cell_length_c 3.22339249
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999994098
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 191
_chemical_formula_structural TiB2
_chemical_formula_sum 'Ti1 B2'
_cell_volume 25.719456339
_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
Ti Ti1 1 0.000000 0.000000 0.000000 0 . 1
B B2 1 0.333333 0.666667 0.500000 0 . 1
B B3 1 0.666667 0.333333 0.500000 0 . 1
|
Ti1 B2
1.0
3.035351 0.000000 0.000000
-1.517676 2.628692 0.000000
0.000000 0.000000 3.223392
Ti B
1 2
direct
0.000000 0.000000 0.000000 Ti
0.333333 0.666667 0.500000 B
0.666667 0.333333 0.500000 B
| 0.140201
| 249.763046
| 252.737516
| 255.711986
| 250.646142
| 253.291634
| 255.937126
| 0.125616
|
[[ 1.64759064e-03 -1.44440153e-04 -3.62655123e-04 0.00000000e+00
0.00000000e+00 -1.53210051e-07]
[-1.44440153e-04 1.64398092e-03 -3.58387178e-04 0.00000000e+00
0.00000000e+00 1.34315422e-08]
[-3.62655123e-04 -3.58387178e-04 2.42908171e-03 0.00000000e+00
0.00000000e+00 3.37234313e-08]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 3.87788845e-03
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
3.87633485e-03 0.00000000e+00]
[-1.53210051e-07 1.34315422e-08 3.37234313e-08 0.00000000e+00
0.00000000e+00 3.48323672e-03]]
|
[[6.37421310e+02 7.93004068e+01 1.06865220e+02 0.00000000e+00
0.00000000e+00 2.66965383e-02]
[7.93004068e+01 6.38359883e+02 1.06023068e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[1.06865220e+02 1.06023068e+02 4.43275548e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 2.57872296e+02
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.57975649e+02 0.00000000e+00]
[2.66965383e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 2.87089303e+02]]
|
[[6.37421310e+02 7.93004068e+01 1.06865220e+02 0.00000000e+00
0.00000000e+00 2.66965383e-02]
[7.93004068e+01 6.38359883e+02 1.06023068e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[1.06865220e+02 1.06023068e+02 4.43275548e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 2.57872296e+02
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.57975649e+02 0.00000000e+00]
[2.66965383e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 2.87089303e+02]]
|
mp-11452
|
HfOs
| 2
| 221
| 34.641799
|
Full Formula (Hf1 Os1)
Reduced Formula: HfOs
abc : 3.259869 3.259869 3.259869
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Hf 0 0 0
1 Os 0.5 0.5 0.5
|
#\#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_HfOs
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.25986899
_cell_length_b 3.25986899
_cell_length_c 3.25986899
_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 221
_chemical_formula_structural HfOs
_chemical_formula_sum 'Hf1 Os1'
_cell_volume 34.6417992022
_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
Hf Hf1 1 0.000000 0.000000 0.000000 0 . 1
Os Os2 1 0.500000 0.500000 0.500000 0 . 1
|
Hf1 Os1
1.0
3.259869 0.000000 0.000000
0.000000 3.259869 0.000000
0.000000 0.000000 3.259869
Hf Os
1 1
direct
0.000000 0.000000 0.000000 Hf
0.500000 0.500000 0.500000 Os
| 0.070483
| 116.160659
| 116.9794
| 117.798141
| 229.23093
| 229.23093
| 229.23093
| 0.281937
|
[[ 0.00294979 -0.00074783 -0.00074782 0. 0. 0. ]
[-0.00074783 0.00294979 -0.00074783 0. 0. 0. ]
[-0.00074782 -0.00074783 0.00294979 0. 0. 0. ]
[ 0. 0. 0. 0.0094178 0. 0. ]
[ 0. 0. 0. 0. 0.0094178 0. ]
[ 0. 0. 0. 0. 0. 0.00941778]]
|
[[409.52722604 139.08266867 139.08245694 0. 0.
0. ]
[139.08266867 409.52758219 139.08288933 0. 0.
0. ]
[139.08245694 139.08288933 409.52753518 0. 0.
0. ]
[ 0. 0. 0. 106.18186628 0.
0. ]
[ 0. 0. 0. 0. 106.18188221
0. ]
[ 0. 0. 0. 0. 0.
106.18218027]]
|
[[409.52722604 139.08266867 139.08245694 0. 0.
0. ]
[139.08266867 409.52758219 139.08288933 0. 0.
0. ]
[139.08245694 139.08288933 409.52753518 0. 0.
0. ]
[ 0. 0. 0. 106.18186628 0.
0. ]
[ 0. 0. 0. 0. 106.18188221
0. ]
[ 0. 0. 0. 0. 0.
106.18218027]]
|
mp-11453
|
HfPd3
| 16
| 194
| 259.015383
|
Full Formula (Hf4 Pd12)
Reduced Formula: HfPd3
abc : 5.670289 5.670288 9.302176
angles: 90.000000 90.000000 119.999997
Sites (16)
# SP a b c
--- ---- -------- -------- ----
0 Hf 0.666667 0.333333 0.75
1 Hf 0.333333 0.666667 0.25
2 Hf 0 0 0.5
3 Hf 0 0 0
4 Pd 0.168802 0.337603 0.75
5 Pd 0.831198 0.168802 0.25
6 Pd 0.337603 0.168802 0.25
7 Pd 0.662397 0.831198 0.75
8 Pd 0.5 0 0
9 Pd 0.5 0.5 0.5
10 Pd 0 0.5 0.5
11 Pd 0 0.5 0
12 Pd 0.5 0.5 0
13 Pd 0.5 0 0.5
14 Pd 0.831198 0.662397 0.25
15 Pd 0.168802 0.831198 0.75
|
#\#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_HfPd3
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 5.67028897
_cell_length_b 5.67028879012
_cell_length_c 9.30217616
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000000991
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural HfPd3
_chemical_formula_sum 'Hf4 Pd12'
_cell_volume 259.015382774
_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
Hf Hf1 1 0.666667 0.333333 0.750000 0 . 1
Hf Hf2 1 0.333333 0.666667 0.250000 0 . 1
Hf Hf3 1 0.000000 0.000000 0.500000 0 . 1
Hf Hf4 1 0.000000 0.000000 0.000000 0 . 1
Pd Pd5 1 0.168802 0.337603 0.750000 0 . 1
Pd Pd6 1 0.831198 0.168802 0.250000 0 . 1
Pd Pd7 1 0.337603 0.168802 0.250000 0 . 1
Pd Pd8 1 0.662397 0.831198 0.750000 0 . 1
Pd Pd9 1 0.500000 0.000000 0.000000 0 . 1
Pd Pd10 1 0.500000 0.500000 0.500000 0 . 1
Pd Pd11 1 0.000000 0.500000 0.500000 0 . 1
Pd Pd12 1 0.000000 0.500000 0.000000 0 . 1
Pd Pd13 1 0.500000 0.500000 0.000000 0 . 1
Pd Pd14 1 0.500000 0.000000 0.500000 0 . 1
Pd Pd15 1 0.831198 0.662397 0.250000 0 . 1
Pd Pd16 1 0.168802 0.831198 0.750000 0 . 1
|
Hf4 Pd12
1.0
5.670289 0.000000 0.000000
-2.835144 4.910614 0.000000
0.000000 0.000000 9.302176
Hf Pd
4 12
direct
0.666667 0.333333 0.750000 Hf
0.333333 0.666667 0.250000 Hf
0.000000 0.000000 0.500000 Hf
0.000000 0.000000 0.000000 Hf
0.168802 0.337603 0.750000 Pd
0.831198 0.168802 0.250000 Pd
0.337603 0.168802 0.250000 Pd
0.662397 0.831198 0.750000 Pd
0.500000 0.000000 0.000000 Pd
0.500000 0.500000 0.500000 Pd
0.000000 0.500000 0.500000 Pd
0.000000 0.500000 0.000000 Pd
0.500000 0.500000 0.000000 Pd
0.500000 0.000000 0.500000 Pd
0.831198 0.662397 0.250000 Pd
0.168802 0.831198 0.750000 Pd
| 0.096533
| 83.809469
| 84.61827
| 85.427071
| 178.514078
| 178.516568
| 178.519057
| 0.295334
|
[[ 4.18629190e-03 -1.30232839e-03 -1.02352873e-03 0.00000000e+00
0.00000000e+00 2.54010828e-06]
[-1.30232839e-03 4.16910855e-03 -1.01485363e-03 0.00000000e+00
0.00000000e+00 -4.31970149e-06]
[-1.02352873e-03 -1.01485363e-03 3.92782012e-03 0.00000000e+00
0.00000000e+00 2.85703268e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.39079877e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.38997452e-02 0.00000000e+00]
[ 2.54010828e-06 -4.31970149e-06 2.85703268e-06 0.00000000e+00
0.00000000e+00 1.10194887e-02]]
|
[[ 3.03836090e+02 1.21847446e+02 1.10657419e+02 0.00000000e+00
0.00000000e+00 -5.09627850e-02]
[ 1.21847446e+02 3.04822321e+02 1.10510209e+02 0.00000000e+00
0.00000000e+00 6.27528617e-02]
[ 1.10657419e+02 1.10510209e+02 3.11982951e+02 0.00000000e+00
0.00000000e+00 -6.30751767e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 7.19011276e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
7.19437646e+01 0.00000000e+00]
[-5.09627850e-02 6.27528617e-02 -6.30751767e-02 0.00000000e+00
0.00000000e+00 9.07483647e+01]]
|
[[ 3.03836090e+02 1.21847446e+02 1.10657419e+02 0.00000000e+00
0.00000000e+00 -5.09627850e-02]
[ 1.21847446e+02 3.04822321e+02 1.10510209e+02 0.00000000e+00
0.00000000e+00 6.27528617e-02]
[ 1.10657419e+02 1.10510209e+02 3.11982951e+02 0.00000000e+00
0.00000000e+00 -6.30751767e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 7.19011276e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
7.19437646e+01 0.00000000e+00]
[-5.09627850e-02 6.27528617e-02 -6.30751767e-02 0.00000000e+00
0.00000000e+00 9.07483647e+01]]
|
mp-11454
|
Hf2Pd
| 6
| 139
| 117.384987
|
Full Formula (Hf4 Pd2)
Reduced Formula: Hf2Pd
abc : 3.289463 3.289463 10.848324
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- --- --------
0 Hf 0.5 0.5 0.158251
1 Hf 0.5 0.5 0.841749
2 Hf 0 0 0.658251
3 Hf 0 0 0.341749
4 Pd 0 0 0
5 Pd 0.5 0.5 0.5
|
#\#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_Hf2Pd
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 3.28946259
_cell_length_b 3.28946259
_cell_length_c 10.84832411
_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 139
_chemical_formula_structural Hf2Pd
_chemical_formula_sum 'Hf4 Pd2'
_cell_volume 117.384986746
_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
Hf Hf1 1 0.500000 0.500000 0.158251 0 . 1
Hf Hf2 1 0.500000 0.500000 0.841749 0 . 1
Hf Hf3 1 0.000000 0.000000 0.658251 0 . 1
Hf Hf4 1 0.000000 0.000000 0.341749 0 . 1
Pd Pd5 1 0.000000 0.000000 0.000000 0 . 1
Pd Pd6 1 0.500000 0.500000 0.500000 0 . 1
|
Hf4 Pd2
1.0
3.289463 0.000000 0.000000
0.000000 3.289463 0.000000
0.000000 0.000000 10.848324
Hf Pd
4 2
direct
0.500000 0.500000 0.158251 Hf
0.500000 0.500000 0.841749 Hf
0.000000 0.000000 0.658251 Hf
0.000000 0.000000 0.341749 Hf
0.000000 0.000000 0.000000 Pd
0.500000 0.500000 0.500000 Pd
| 0.995841
| 50.246916
| 55.156891
| 60.066866
| 135.536374
| 136.801694
| 138.067013
| 0.322289
|
[[ 0.00743968 0.00015082 -0.00581215 0. 0. 0. ]
[ 0.00015082 0.00743967 -0.00581214 0. 0. 0. ]
[-0.00581215 -0.00581214 0.01544568 0. 0. 0. ]
[ 0. 0. 0. 0.0137196 0. 0. ]
[ 0. 0. 0. 0. 0.01371963 0. ]
[ 0. 0. 0. 0. 0. 0.01633802]]
|
[[224.0546998 86.85908326 116.99562359 0. 0.
0. ]
[ 86.85908326 224.05494529 116.99556903 0. 0.
0. ]
[116.99562359 116.99556903 152.79292344 0. 0.
0. ]
[ 0. 0. 0. 72.88841038 0.
0. ]
[ 0. 0. 0. 0. 72.88824013
0. ]
[ 0. 0. 0. 0. 0.
61.20691515]]
|
[[224.0546998 86.85908326 116.99562359 0. 0.
0. ]
[ 86.85908326 224.05494529 116.99556903 0. 0.
0. ]
[116.99562359 116.99556903 152.79292344 0. 0.
0. ]
[ 0. 0. 0. 72.88841038 0.
0. ]
[ 0. 0. 0. 0. 72.88824013
0. ]
[ 0. 0. 0. 0. 0.
61.20691515]]
|
mp-11455
|
HfPt
| 2
| 221
| 36.942609
|
Full Formula (Hf1 Pt1)
Reduced Formula: HfPt
abc : 3.330498 3.330498 3.330498
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Hf 0 0 0
1 Pt 0.5 0.5 0.5
|
#\#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_HfPt
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.33049808
_cell_length_b 3.33049808
_cell_length_c 3.33049808
_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 221
_chemical_formula_structural HfPt
_chemical_formula_sum 'Hf1 Pt1'
_cell_volume 36.9426089564
_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
Hf Hf1 1 0.000000 0.000000 0.000000 0 . 1
Pt Pt2 1 0.500000 0.500000 0.500000 0 . 1
|
Hf1 Pt1
1.0
3.330498 0.000000 0.000000
0.000000 3.330498 0.000000
0.000000 0.000000 3.330498
Hf Pt
1 1
direct
0.000000 0.000000 0.000000 Hf
0.500000 0.500000 0.500000 Pt
| 1.298574
| 27.75845
| 31.363089
| 34.967728
| 184.791823
| 184.791823
| 184.791823
| 0.419683
|
[[ 0.01993498 -0.00906559 -0.00906557 0. 0. 0. ]
[-0.00906559 0.01993518 -0.00906577 0. 0. 0. ]
[-0.00906557 -0.00906577 0.01993518 0. 0. 0. ]
[ 0. 0. 0. 0.02137413 0. 0. ]
[ 0. 0. 0. 0. 0.02137407 0. ]
[ 0. 0. 0. 0. 0. 0.0213741 ]]
|
[[207.77996374 173.29788737 173.29774472 0. 0.
0. ]
[173.29788737 207.77971709 173.29797813 0. 0.
0. ]
[173.29774472 173.29797813 207.77950536 0. 0.
0. ]
[ 0. 0. 0. 46.78553767 0.
0. ]
[ 0. 0. 0. 0. 46.78565224
0. ]
[ 0. 0. 0. 0. 0.
46.78559323]]
|
[[207.77996374 173.29788737 173.29774472 0. 0.
0. ]
[173.29788737 207.77971709 173.29797813 0. 0.
0. ]
[173.29774472 173.29797813 207.77950536 0. 0.
0. ]
[ 0. 0. 0. 46.78553767 0.
0. ]
[ 0. 0. 0. 0. 46.78565224
0. ]
[ 0. 0. 0. 0. 0.
46.78559323]]
|
mp-11456
|
HfPt3
| 16
| 194
| 262.939692
|
Full Formula (Hf4 Pt12)
Reduced Formula: HfPt3
abc : 5.707433 5.707432 9.320602
angles: 90.000000 90.000000 120.000001
Sites (16)
# SP a b c
--- ---- -------- -------- ----
0 Hf 0 0 0
1 Hf 0 0 0.5
2 Hf 0.333333 0.666667 0.25
3 Hf 0.666667 0.333333 0.75
4 Pt 0.5 0 0
5 Pt 0.5 0.5 0.5
6 Pt 0 0.5 0.5
7 Pt 0 0.5 0
8 Pt 0.5 0.5 0
9 Pt 0.5 0 0.5
10 Pt 0.830755 0.661509 0.25
11 Pt 0.169245 0.830755 0.75
12 Pt 0.661509 0.830755 0.75
13 Pt 0.338491 0.169245 0.25
14 Pt 0.830755 0.169245 0.25
15 Pt 0.169245 0.338491 0.75
|
#\#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_HfPt3
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 5.70743266
_cell_length_b 5.70743230151
_cell_length_c 9.32060196
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000002078
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural HfPt3
_chemical_formula_sum 'Hf4 Pt12'
_cell_volume 262.939691581
_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
Hf Hf1 1 0.000000 0.000000 0.000000 0 . 1
Hf Hf2 1 0.000000 0.000000 0.500000 0 . 1
Hf Hf3 1 0.333333 0.666667 0.250000 0 . 1
Hf Hf4 1 0.666667 0.333333 0.750000 0 . 1
Pt Pt5 1 0.500000 0.000000 0.000000 0 . 1
Pt Pt6 1 0.500000 0.500000 0.500000 0 . 1
Pt Pt7 1 0.000000 0.500000 0.500000 0 . 1
Pt Pt8 1 0.000000 0.500000 0.000000 0 . 1
Pt Pt9 1 0.500000 0.500000 0.000000 0 . 1
Pt Pt10 1 0.500000 0.000000 0.500000 0 . 1
Pt Pt11 1 0.830755 0.661509 0.250000 0 . 1
Pt Pt12 1 0.169245 0.830755 0.750000 0 . 1
Pt Pt13 1 0.661509 0.830755 0.750000 0 . 1
Pt Pt14 1 0.338491 0.169245 0.250000 0 . 1
Pt Pt15 1 0.830755 0.169245 0.250000 0 . 1
Pt Pt16 1 0.169245 0.338491 0.750000 0 . 1
|
Hf4 Pt12
1.0
5.707433 0.000000 0.000000
-2.853716 4.942781 0.000000
0.000000 0.000000 9.320602
Hf Pt
4 12
direct
0.000000 0.000000 0.000000 Hf
0.000000 0.000000 0.500000 Hf
0.333333 0.666667 0.250000 Hf
0.666667 0.333333 0.750000 Hf
0.500000 0.000000 0.000000 Pt
0.500000 0.500000 0.500000 Pt
0.000000 0.500000 0.500000 Pt
0.000000 0.500000 0.000000 Pt
0.500000 0.500000 0.000000 Pt
0.500000 0.000000 0.500000 Pt
0.830755 0.661509 0.250000 Pt
0.169245 0.830755 0.750000 Pt
0.661509 0.830755 0.750000 Pt
0.338491 0.169245 0.250000 Pt
0.830755 0.169245 0.250000 Pt
0.169245 0.338491 0.750000 Pt
| 0.078649
| 104.990447
| 105.815961
| 106.641475
| 232.920321
| 232.92283
| 232.925338
| 0.302726
|
[[ 3.35360740e-03 -1.07214260e-03 -8.53218632e-04 0.00000000e+00
0.00000000e+00 -1.73171083e-06]
[-1.07214260e-03 3.34620019e-03 -8.54792773e-04 0.00000000e+00
0.00000000e+00 -1.64714258e-06]
[-8.53218632e-04 -8.54792773e-04 3.15381410e-03 0.00000000e+00
0.00000000e+00 -1.18926120e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.09459795e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.09231120e-02 0.00000000e+00]
[-1.73171083e-06 -1.64714258e-06 -1.18926120e-06 0.00000000e+00
0.00000000e+00 8.90925474e-03]]
|
[[3.87999364e+02 1.62373704e+02 1.48976538e+02 0.00000000e+00
0.00000000e+00 1.25322195e-01]
[1.62373704e+02 3.89028335e+02 1.49368039e+02 0.00000000e+00
0.00000000e+00 1.23423012e-01]
[1.48976538e+02 1.49368039e+02 3.97863783e+02 0.00000000e+00
0.00000000e+00 1.09681307e-01]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 9.13577444e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
9.15490015e+01 0.00000000e+00]
[1.25322195e-01 1.23423012e-01 1.09681307e-01 0.00000000e+00
0.00000000e+00 1.12242896e+02]]
|
[[3.87999364e+02 1.62373704e+02 1.48976538e+02 0.00000000e+00
0.00000000e+00 1.25322195e-01]
[1.62373704e+02 3.89028335e+02 1.49368039e+02 0.00000000e+00
0.00000000e+00 1.23423012e-01]
[1.48976538e+02 1.49368039e+02 3.97863783e+02 0.00000000e+00
0.00000000e+00 1.09681307e-01]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 9.13577444e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
9.15490015e+01 0.00000000e+00]
[1.25322195e-01 1.23423012e-01 1.09681307e-01 0.00000000e+00
0.00000000e+00 1.12242896e+02]]
|
mp-11460
|
HfTc
| 2
| 221
| 34.859055
|
Full Formula (Hf1 Tc1)
Reduced Formula: HfTc
abc : 3.266670 3.266670 3.266670
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Hf 0 0 0
1 Tc 0.5 0.5 0.5
|
#\#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_HfTc
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.26666953
_cell_length_b 3.26666953
_cell_length_c 3.26666953
_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 221
_chemical_formula_structural HfTc
_chemical_formula_sum 'Hf1 Tc1'
_cell_volume 34.8590546279
_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
Hf Hf1 1 0.000000 0.000000 0.000000 0 . 1
Tc Tc2 1 0.500000 0.500000 0.500000 0 . 1
|
Hf1 Tc1
1.0
3.266670 0.000000 0.000000
0.000000 3.266670 0.000000
0.000000 0.000000 3.266670
Hf Tc
1 1
direct
0.000000 0.000000 0.000000 Hf
0.500000 0.500000 0.500000 Tc
| 0.332669
| 73.373599
| 75.814507
| 78.255416
| 191.9431
| 191.9431
| 191.9431
| 0.325485
|
[[ 0.00380119 -0.00103228 -0.00103228 0. 0. 0. ]
[-0.00103228 0.00380119 -0.00103228 0. 0. 0. ]
[-0.00103228 -0.00103228 0.00380119 0. 0. 0. ]
[ 0. 0. 0. 0.01627018 0. 0. ]
[ 0. 0. 0. 0. 0.01627017 0. ]
[ 0. 0. 0. 0. 0. 0.01627016]]
|
[[329.87049852 122.97951501 122.97967175 0. 0.
0. ]
[122.97951501 329.86995863 122.97956138 0. 0.
0. ]
[122.97967175 122.97956138 329.86995046 0. 0.
0. ]
[ 0. 0. 0. 61.46213675 0.
0. ]
[ 0. 0. 0. 0. 61.46219155
0. ]
[ 0. 0. 0. 0. 0.
61.4621984 ]]
|
[[329.87049852 122.97951501 122.97967175 0. 0.
0. ]
[122.97951501 329.86995863 122.97956138 0. 0.
0. ]
[122.97967175 122.97956138 329.86995046 0. 0.
0. ]
[ 0. 0. 0. 61.46213675 0.
0. ]
[ 0. 0. 0. 0. 61.46219155
0. ]
[ 0. 0. 0. 0. 0.
61.4621984 ]]
|
mp-11464
|
MgHg2
| 6
| 139
| 137.868608
|
Full Formula (Mg2 Hg4)
Reduced Formula: MgHg2
abc : 3.931623 3.931623 8.919111
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- --- --------
0 Mg 0 0 0
1 Mg 0.5 0.5 0.5
2 Hg 0.5 0.5 0.166716
3 Hg 0.5 0.5 0.833284
4 Hg 0 0 0.666716
5 Hg 0 0 0.333284
|
#\#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_MgHg2
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 3.93162342
_cell_length_b 3.93162342
_cell_length_c 8.9191109
_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 139
_chemical_formula_structural MgHg2
_chemical_formula_sum 'Mg2 Hg4'
_cell_volume 137.868608025
_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
Mg Mg1 1 0.000000 0.000000 0.000000 0 . 1
Mg Mg2 1 0.500000 0.500000 0.500000 0 . 1
Hg Hg3 1 0.500000 0.500000 0.166716 0 . 1
Hg Hg4 1 0.500000 0.500000 0.833284 0 . 1
Hg Hg5 1 0.000000 0.000000 0.666716 0 . 1
Hg Hg6 1 0.000000 0.000000 0.333284 0 . 1
|
Mg2 Hg4
1.0
3.931623 0.000000 0.000000
0.000000 3.931623 0.000000
0.000000 0.000000 8.919111
Mg Hg
2 4
direct
0.000000 0.000000 0.000000 Mg
0.500000 0.500000 0.500000 Mg
0.500000 0.500000 0.166716 Hg
0.500000 0.500000 0.833284 Hg
0.000000 0.000000 0.666716 Hg
0.000000 0.000000 0.333284 Hg
| 1.344317
| 10.956729
| 12.371156
| 13.785582
| 39.571253
| 40.627734
| 41.684214
| 0.361779
|
[[ 0.04309061 -0.0285764 -0.00409291 0. 0. 0. ]
[-0.0285764 0.04309272 -0.00409364 0. 0. 0. ]
[-0.00409291 -0.00409364 0.01261345 0. 0. 0. ]
[ 0. 0. 0. 0.07915478 0. 0. ]
[ 0. 0. 0. 0. 0.07915404 0. ]
[ 0. 0. 0. 0. 0. 0.11728545]]
|
[[49.14110331 35.18692781 27.36544666 0. 0. 0. ]
[35.18692781 49.13918392 27.36563208 0. 0. 0. ]
[27.36544666 27.36563208 97.04162733 0. 0. 0. ]
[ 0. 0. 0. 12.63347518 0. 0. ]
[ 0. 0. 0. 0. 12.63359331 0. ]
[ 0. 0. 0. 0. 0. 8.52620645]]
|
[[49.14110331 35.18692781 27.36544666 0. 0. 0. ]
[35.18692781 49.13918392 27.36563208 0. 0. 0. ]
[27.36544666 27.36563208 97.04162733 0. 0. 0. ]
[ 0. 0. 0. 12.63347518 0. 0. ]
[ 0. 0. 0. 0. 12.63359331 0. ]
[ 0. 0. 0. 0. 0. 8.52620645]]
|
mp-11465
|
Mg5Hg3
| 16
| 193
| 357.460985
|
Full Formula (Mg10 Hg6)
Reduced Formula: Mg5Hg3
abc : 8.311869 8.311868 5.974488
angles: 90.000000 90.000000 119.999999
Sites (16)
# SP a b c
--- ---- -------- -------- ----
0 Mg 0.748377 0 0.75
1 Mg 0.748377 0.748377 0.25
2 Mg 0 0.251623 0.25
3 Mg 0 0.748377 0.75
4 Mg 0.251623 0.251623 0.75
5 Mg 0.251623 0 0.25
6 Mg 0.333333 0.666667 0
7 Mg 0.666667 0.333333 0.5
8 Mg 0.666667 0.333333 0
9 Mg 0.333333 0.666667 0.5
10 Hg 0.388388 0 0.75
11 Hg 0.388388 0.388388 0.25
12 Hg 0 0.611612 0.25
13 Hg 0 0.388388 0.75
14 Hg 0.611612 0.611612 0.75
15 Hg 0.611612 0 0.25
|
#\#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_Mg5Hg3
_symmetry_space_group_name_H-M 'P6_3/mcm'
_cell_length_a 8.31186873
_cell_length_b 8.31186867785
_cell_length_c 5.97448765
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000000247
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 193
_chemical_formula_structural Mg5Hg3
_chemical_formula_sum 'Mg10 Hg6'
_cell_volume 357.460984488
_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
Mg Mg1 1 0.748377 0.000000 0.750000 0 . 1
Mg Mg2 1 0.748377 0.748377 0.250000 0 . 1
Mg Mg3 1 0.000000 0.251623 0.250000 0 . 1
Mg Mg4 1 0.000000 0.748377 0.750000 0 . 1
Mg Mg5 1 0.251623 0.251623 0.750000 0 . 1
Mg Mg6 1 0.251623 0.000000 0.250000 0 . 1
Mg Mg7 1 0.333333 0.666667 0.000000 0 . 1
Mg Mg8 1 0.666667 0.333333 0.500000 0 . 1
Mg Mg9 1 0.666667 0.333333 0.000000 0 . 1
Mg Mg10 1 0.333333 0.666667 0.500000 0 . 1
Hg Hg11 1 0.388388 0.000000 0.750000 0 . 1
Hg Hg12 1 0.388388 0.388388 0.250000 0 . 1
Hg Hg13 1 0.000000 0.611612 0.250000 0 . 1
Hg Hg14 1 0.000000 0.388388 0.750000 0 . 1
Hg Hg15 1 0.611612 0.611612 0.750000 0 . 1
Hg Hg16 1 0.611612 0.000000 0.250000 0 . 1
|
Mg10 Hg6
1.0
8.311869 0.000000 0.000000
-4.155934 7.198289 0.000000
0.000000 0.000000 5.974488
Mg Hg
10 6
direct
0.748377 0.000000 0.750000 Mg
0.748377 0.748377 0.250000 Mg
0.000000 0.251623 0.250000 Mg
0.000000 0.748377 0.750000 Mg
0.251623 0.251623 0.750000 Mg
0.251623 0.000000 0.250000 Mg
0.333333 0.666667 0.000000 Mg
0.666667 0.333333 0.500000 Mg
0.666667 0.333333 0.000000 Mg
0.333333 0.666667 0.500000 Mg
0.388388 0.000000 0.750000 Hg
0.388388 0.388388 0.250000 Hg
0.000000 0.611612 0.250000 Hg
0.000000 0.388388 0.750000 Hg
0.611612 0.611612 0.750000 Hg
0.611612 0.000000 0.250000 Hg
| 0.172822
| 21.530215
| 21.858285
| 22.186355
| 42.5609
| 42.995993
| 43.431085
| 0.282643
|
[[ 0.01582858 -0.00623621 -0.00295122 0. 0. 0. ]
[-0.00623621 0.0158187 -0.0029253 0. 0. 0. ]
[-0.00295122 -0.0029253 0.01607393 0. 0. 0. ]
[ 0. 0. 0. 0.05452501 0. 0. ]
[ 0. 0. 0. 0. 0.05414668 0. ]
[ 0. 0. 0. 0. 0. 0.04378149]]
|
[[81.39674639 36.06655074 21.50844443 0. 0. 0. ]
[36.06655074 81.3988883 21.43574892 0. 0. 0. ]
[21.50844443 21.43574892 70.06264423 0. 0. 0. ]
[ 0. 0. 0. 18.34020734 0. 0. ]
[ 0. 0. 0. 0. 18.46835442 0. ]
[ 0. 0. 0. 0. 0. 22.8407033 ]]
|
[[81.39674639 36.06655074 21.50844443 0. 0. 0. ]
[36.06655074 81.3988883 21.43574892 0. 0. 0. ]
[21.50844443 21.43574892 70.06264423 0. 0. 0. ]
[ 0. 0. 0. 18.34020734 0. 0. ]
[ 0. 0. 0. 0. 18.46835442 0. ]
[ 0. 0. 0. 0. 0. 22.8407033 ]]
|
mp-11470
|
Hg2Pt
| 3
| 123
| 70.118101
|
Full Formula (Hg2 Pt1)
Reduced Formula: Hg2Pt
abc : 4.848665 4.848665 2.982537
angles: 90.000000 90.000000 90.000000
Sites (3)
# SP a b c
--- ---- --- --- ---
0 Hg 0.5 0 0.5
1 Hg 0 0.5 0.5
2 Pt 0 0 0
|
#\#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_Hg2Pt
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 4.84866478
_cell_length_b 4.84866478
_cell_length_c 2.98253692
_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 123
_chemical_formula_structural Hg2Pt
_chemical_formula_sum 'Hg2 Pt1'
_cell_volume 70.1181012914
_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
Hg Hg1 1 0.500000 0.000000 0.500000 0 . 1
Hg Hg2 1 0.000000 0.500000 0.500000 0 . 1
Pt Pt3 1 0.000000 0.000000 0.000000 0 . 1
|
Hg2 Pt1
1.0
4.848665 0.000000 0.000000
0.000000 4.848665 0.000000
0.000000 0.000000 2.982537
Hg Pt
2 1
direct
0.500000 0.000000 0.500000 Hg
0.000000 0.500000 0.500000 Hg
0.000000 0.000000 0.000000 Pt
| 1.794326
| 22.64111
| 26.542484
| 30.443858
| 80.607513
| 83.476676
| 86.34584
| 0.356254
|
[[ 0.00936683 -0.00089486 -0.00305221 0. 0. 0. ]
[-0.00089486 0.00936685 -0.00305222 0. 0. 0. ]
[-0.00305221 -0.00305222 0.0076707 0. 0. 0. ]
[ 0. 0. 0. 0.04152346 0. 0. ]
[ 0. 0. 0. 0. 0.04152351 0. ]
[ 0. 0. 0. 0. 0. 0.09325202]]
|
[[131.46553407 34.01563765 65.84587228 0. 0.
0. ]
[ 34.01563765 131.46523712 65.84586114 0. 0.
0. ]
[ 65.84587228 65.84586114 182.76704787 0. 0.
0. ]
[ 0. 0. 0. 24.08276993 0.
0. ]
[ 0. 0. 0. 0. 24.08274351
0. ]
[ 0. 0. 0. 0. 0.
10.7236285 ]]
|
[[131.46553407 34.01563765 65.84587228 0. 0.
0. ]
[ 34.01563765 131.46523712 65.84586114 0. 0.
0. ]
[ 65.84587228 65.84586114 182.76704787 0. 0.
0. ]
[ 0. 0. 0. 24.08276993 0.
0. ]
[ 0. 0. 0. 0. 24.08274351
0. ]
[ 0. 0. 0. 0. 0.
10.7236285 ]]
|
mp-11471
|
ScHg
| 2
| 221
| 44.040655
|
Full Formula (Sc1 Hg1)
Reduced Formula: ScHg
abc : 3.531435 3.531435 3.531435
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Sc 0.5 0.5 0.5
1 Hg 0 0 0
|
#\#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_ScHg
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.53143531
_cell_length_b 3.53143531
_cell_length_c 3.53143531
_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 221
_chemical_formula_structural ScHg
_chemical_formula_sum 'Sc1 Hg1'
_cell_volume 44.0406545827
_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
Sc Sc1 1 0.500000 0.500000 0.500000 0 . 1
Hg Hg2 1 0.000000 0.000000 0.000000 0 . 1
|
Sc1 Hg1
1.0
3.531435 0.000000 0.000000
0.000000 3.531435 0.000000
0.000000 0.000000 3.531435
Sc Hg
1 1
direct
0.500000 0.500000 0.500000 Sc
0.000000 0.000000 0.000000 Hg
| 2.219426
| 23.731559
| 28.998602
| 34.265645
| 75.833381
| 75.833381
| 75.833381
| 0.330417
|
[[ 0.02618979 -0.01089713 -0.01089719 0. 0. 0. ]
[-0.01089713 0.02618978 -0.01089701 0. 0. 0. ]
[-0.01089719 -0.01089701 0.0261899 0. 0. 0. ]
[ 0. 0. 0. 0.02078073 0. 0. ]
[ 0. 0. 0. 0. 0.02078077 0. ]
[ 0. 0. 0. 0. 0. 0.02078067]]
|
[[93.80966871 66.84567288 66.84561793 0. 0. 0. ]
[66.84567288 93.80906117 66.84517864 0. 0. 0. ]
[66.84561793 66.84517864 93.80876419 0. 0. 0. ]
[ 0. 0. 0. 48.12149818 0. 0. ]
[ 0. 0. 0. 0. 48.12140791 0. ]
[ 0. 0. 0. 0. 0. 48.12164429]]
|
[[93.80966871 66.84567288 66.84561793 0. 0. 0. ]
[66.84567288 93.80906117 66.84517864 0. 0. 0. ]
[66.84561793 66.84517864 93.80876419 0. 0. 0. ]
[ 0. 0. 0. 48.12149818 0. 0. ]
[ 0. 0. 0. 0. 48.12140791 0. ]
[ 0. 0. 0. 0. 0. 48.12164429]]
|
mp-11482
|
MoIr3
| 8
| 194
| 117.85408
|
Full Formula (Mo2 Ir6)
Reduced Formula: MoIr3
abc : 5.548129 5.548129 4.421004
angles: 90.000000 90.000000 119.999994
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 Mo 0.333333 0.666667 0.25
1 Mo 0.666667 0.333333 0.75
2 Ir 0.833632 0.667266 0.25
3 Ir 0.166368 0.833632 0.75
4 Ir 0.667266 0.833632 0.75
5 Ir 0.332734 0.166368 0.25
6 Ir 0.833632 0.166368 0.25
7 Ir 0.166368 0.332734 0.75
|
#\#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_MoIr3
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 5.54812898
_cell_length_b 5.54812863461
_cell_length_c 4.42100394
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999996097
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural MoIr3
_chemical_formula_sum 'Mo2 Ir6'
_cell_volume 117.854079791
_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
Ir Ir3 1 0.833632 0.667266 0.250000 0 . 1
Ir Ir4 1 0.166368 0.833632 0.750000 0 . 1
Ir Ir5 1 0.667266 0.833632 0.750000 0 . 1
Ir Ir6 1 0.332734 0.166368 0.250000 0 . 1
Ir Ir7 1 0.833632 0.166368 0.250000 0 . 1
Ir Ir8 1 0.166368 0.332734 0.750000 0 . 1
|
Mo2 Ir6
1.0
5.548129 0.000000 0.000000
-2.774064 4.804821 0.000000
0.000000 0.000000 4.421004
Mo Ir
2 6
direct
0.333333 0.666667 0.250000 Mo
0.666667 0.333333 0.750000 Mo
0.833632 0.667266 0.250000 Ir
0.166368 0.833632 0.750000 Ir
0.667266 0.833632 0.750000 Ir
0.332734 0.166368 0.250000 Ir
0.833632 0.166368 0.250000 Ir
0.166368 0.332734 0.750000 Ir
| 0.090942
| 186.041041
| 187.708715
| 189.376389
| 336.73924
| 336.958408
| 337.177577
| 0.265087
|
[[ 1.97172893e-03 -5.10322520e-04 -4.32539106e-04 0.00000000e+00
0.00000000e+00 -6.59178258e-07]
[-5.10322520e-04 1.96749744e-03 -4.30246137e-04 0.00000000e+00
0.00000000e+00 4.75649790e-07]
[-4.32539106e-04 -4.30246137e-04 1.77664604e-03 0.00000000e+00
0.00000000e+00 5.44926932e-08]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 6.23519658e-03
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
6.21629910e-03 0.00000000e+00]
[-6.59178258e-07 4.75649790e-07 5.44926932e-08 0.00000000e+00
0.00000000e+00 4.97232107e-03]]
|
[[ 6.01181274e+02 1.98447424e+02 1.94420069e+02 0.00000000e+00
0.00000000e+00 5.85842450e-02]
[ 1.98447424e+02 6.02187252e+02 1.94143912e+02 0.00000000e+00
0.00000000e+00 -3.34245183e-02]
[ 1.94420069e+02 1.94143912e+02 6.57206853e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.60379867e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.60867420e+02 0.00000000e+00]
[ 5.85842450e-02 -3.34245183e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 2.01113331e+02]]
|
[[ 6.01181274e+02 1.98447424e+02 1.94420069e+02 0.00000000e+00
0.00000000e+00 5.85842450e-02]
[ 1.98447424e+02 6.02187252e+02 1.94143912e+02 0.00000000e+00
0.00000000e+00 -3.34245183e-02]
[ 1.94420069e+02 1.94143912e+02 6.57206853e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.60379867e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.60867420e+02 0.00000000e+00]
[ 5.85842450e-02 -3.34245183e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 2.01113331e+02]]
|
mp-11489
|
Li3Pd
| 16
| 225
| 236.973584
|
Full Formula (Li12 Pd4)
Reduced Formula: Li3Pd
abc : 6.188233 6.188233 6.188233
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- ---- ---- ----
0 Li 0 0.5 0
1 Li 0.75 0.25 0.25
2 Li 0.25 0.75 0.75
3 Li 0 0 0.5
4 Li 0.75 0.75 0.75
5 Li 0.25 0.25 0.25
6 Li 0.5 0.5 0.5
7 Li 0.25 0.25 0.75
8 Li 0.75 0.75 0.25
9 Li 0.5 0 0
10 Li 0.25 0.75 0.25
11 Li 0.75 0.25 0.75
12 Pd 0 0 0
13 Pd 0 0.5 0.5
14 Pd 0.5 0 0.5
15 Pd 0.5 0.5 0
|
#\#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_Li3Pd
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 6.18823283
_cell_length_b 6.18823283
_cell_length_c 6.18823283
_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 225
_chemical_formula_structural Li3Pd
_chemical_formula_sum 'Li12 Pd4'
_cell_volume 236.973583799
_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
Li Li1 1 0.000000 0.500000 0.000000 0 . 1
Li Li2 1 0.750000 0.250000 0.250000 0 . 1
Li Li3 1 0.250000 0.750000 0.750000 0 . 1
Li Li4 1 0.000000 0.000000 0.500000 0 . 1
Li Li5 1 0.750000 0.750000 0.750000 0 . 1
Li Li6 1 0.250000 0.250000 0.250000 0 . 1
Li Li7 1 0.500000 0.500000 0.500000 0 . 1
Li Li8 1 0.250000 0.250000 0.750000 0 . 1
Li Li9 1 0.750000 0.750000 0.250000 0 . 1
Li Li10 1 0.500000 0.000000 0.000000 0 . 1
Li Li11 1 0.250000 0.750000 0.250000 0 . 1
Li Li12 1 0.750000 0.250000 0.750000 0 . 1
Pd Pd13 1 0.000000 0.000000 0.000000 0 . 1
Pd Pd14 1 0.000000 0.500000 0.500000 0 . 1
Pd Pd15 1 0.500000 0.000000 0.500000 0 . 1
Pd Pd16 1 0.500000 0.500000 0.000000 0 . 1
|
Li12 Pd4
1.0
6.188233 0.000000 0.000000
0.000000 6.188233 0.000000
0.000000 0.000000 6.188233
Li Pd
12 4
direct
0.000000 0.500000 0.000000 Li
0.750000 0.250000 0.250000 Li
0.250000 0.750000 0.750000 Li
0.000000 0.000000 0.500000 Li
0.750000 0.750000 0.750000 Li
0.250000 0.250000 0.250000 Li
0.500000 0.500000 0.500000 Li
0.250000 0.250000 0.750000 Li
0.750000 0.750000 0.250000 Li
0.500000 0.000000 0.000000 Li
0.250000 0.750000 0.250000 Li
0.750000 0.250000 0.750000 Li
0.000000 0.000000 0.000000 Pd
0.000000 0.500000 0.500000 Pd
0.500000 0.000000 0.500000 Pd
0.500000 0.500000 0.000000 Pd
| 14.659718
| 4.792884
| 11.819117
| 18.84535
| 36.957368
| 36.957368
| 36.957368
| 0.355502
|
[[ 0.1601952 -0.07560145 -0.07557959 0. 0. 0. ]
[-0.07560145 0.16022314 -0.07559893 0. 0. 0. ]
[-0.07557959 -0.07559893 0.16019982 0. 0. 0. ]
[ 0. 0. 0. 0.03333836 0. 0. ]
[ 0. 0. 0. 0. 0.03333882 0. ]
[ 0. 0. 0. 0. 0. 0.03333854]]
|
[[39.78640586 35.54416814 35.54399558 0. 0. 0. ]
[35.54416814 39.78331269 35.54304807 0. 0. 0. ]
[35.54399558 35.54304807 39.78417316 0. 0. 0. ]
[ 0. 0. 0. 29.99547857 0. 0. ]
[ 0. 0. 0. 0. 29.99506262 0. ]
[ 0. 0. 0. 0. 0. 29.99531401]]
|
[[39.78640586 35.54416814 35.54399558 0. 0. 0. ]
[35.54416814 39.78331269 35.54304807 0. 0. 0. ]
[35.54399558 35.54304807 39.78417316 0. 0. 0. ]
[ 0. 0. 0. 29.99547857 0. 0. ]
[ 0. 0. 0. 0. 29.99506262 0. ]
[ 0. 0. 0. 0. 0. 29.99531401]]
|
mp-11490
|
Li2ZnSn
| 16
| 225
| 275.699305
|
Full Formula (Li8 Zn4 Sn4)
Reduced Formula: Li2ZnSn
abc : 6.508465 6.508465 6.508465
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- ---- ---- ----
0 Li 0.25 0.75 0.75
1 Li 0.75 0.25 0.25
2 Li 0.25 0.25 0.25
3 Li 0.75 0.75 0.75
4 Li 0.75 0.75 0.25
5 Li 0.25 0.25 0.75
6 Li 0.75 0.25 0.75
7 Li 0.25 0.75 0.25
8 Zn 0 0 0.5
9 Zn 0 0.5 0
10 Zn 0.5 0 0
11 Zn 0.5 0.5 0.5
12 Sn 0 0 0
13 Sn 0 0.5 0.5
14 Sn 0.5 0 0.5
15 Sn 0.5 0.5 0
|
#\#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_Li2ZnSn
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 6.50846475
_cell_length_b 6.50846475
_cell_length_c 6.50846475
_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 225
_chemical_formula_structural Li2ZnSn
_chemical_formula_sum 'Li8 Zn4 Sn4'
_cell_volume 275.699304883
_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
Li Li1 1 0.250000 0.750000 0.750000 0 . 1
Li Li2 1 0.750000 0.250000 0.250000 0 . 1
Li Li3 1 0.250000 0.250000 0.250000 0 . 1
Li Li4 1 0.750000 0.750000 0.750000 0 . 1
Li Li5 1 0.750000 0.750000 0.250000 0 . 1
Li Li6 1 0.250000 0.250000 0.750000 0 . 1
Li Li7 1 0.750000 0.250000 0.750000 0 . 1
Li Li8 1 0.250000 0.750000 0.250000 0 . 1
Zn Zn9 1 0.000000 0.000000 0.500000 0 . 1
Zn Zn10 1 0.000000 0.500000 0.000000 0 . 1
Zn Zn11 1 0.500000 0.000000 0.000000 0 . 1
Zn Zn12 1 0.500000 0.500000 0.500000 0 . 1
Sn Sn13 1 0.000000 0.000000 0.000000 0 . 1
Sn Sn14 1 0.000000 0.500000 0.500000 0 . 1
Sn Sn15 1 0.500000 0.000000 0.500000 0 . 1
Sn Sn16 1 0.500000 0.500000 0.000000 0 . 1
|
Li8 Zn4 Sn4
1.0
6.508465 0.000000 0.000000
0.000000 6.508465 0.000000
0.000000 0.000000 6.508465
Li Zn Sn
8 4 4
direct
0.250000 0.750000 0.750000 Li
0.750000 0.250000 0.250000 Li
0.250000 0.250000 0.250000 Li
0.750000 0.750000 0.750000 Li
0.750000 0.750000 0.250000 Li
0.250000 0.250000 0.750000 Li
0.750000 0.250000 0.750000 Li
0.250000 0.750000 0.250000 Li
0.000000 0.000000 0.500000 Zn
0.000000 0.500000 0.000000 Zn
0.500000 0.000000 0.000000 Zn
0.500000 0.500000 0.500000 Zn
0.000000 0.000000 0.000000 Sn
0.000000 0.500000 0.500000 Sn
0.500000 0.000000 0.500000 Sn
0.500000 0.500000 0.000000 Sn
| 9.530571
| 10.176842
| 19.875955
| 29.575067
| 37.578494
| 37.578495
| 37.578495
| 0.275178
|
[[ 0.07401366 -0.0325683 -0.03257019 0. 0. 0. ]
[-0.0325683 0.07400832 -0.03257274 0. 0. 0. ]
[-0.03257019 -0.03257274 0.07401146 0. 0. 0. ]
[ 0. 0. 0. 0.02166173 0. 0. ]
[ 0. 0. 0. 0. 0.02166178 0. ]
[ 0. 0. 0. 0. 0. 0.0216618 ]]
|
[[43.83013361 34.4502324 34.44999561 0. 0. 0. ]
[34.4502324 43.8357042 34.45277028 0. 0. 0. ]
[34.44999561 34.45277028 43.83462 0. 0. 0. ]
[ 0. 0. 0. 46.16437306 0. 0. ]
[ 0. 0. 0. 0. 46.16426698 0. ]
[ 0. 0. 0. 0. 0. 46.16420657]]
|
[[43.83013361 34.4502324 34.44999561 0. 0. 0. ]
[34.4502324 43.8357042 34.45277028 0. 0. 0. ]
[34.44999561 34.45277028 43.83462 0. 0. 0. ]
[ 0. 0. 0. 46.16437306 0. 0. ]
[ 0. 0. 0. 0. 46.16426698 0. ]
[ 0. 0. 0. 0. 0. 46.16420657]]
|
mp-11499
|
YMg2
| 12
| 194
| 312.873088
|
Full Formula (Y4 Mg8)
Reduced Formula: YMg2
abc : 6.056922 6.056922 9.847674
angles: 90.000000 90.000000 120.000002
Sites (12)
# SP a b c
--- ---- -------- -------- -------
0 Y 0.333333 0.666667 0.06477
1 Y 0.666667 0.333333 0.56477
2 Y 0.666667 0.333333 0.93523
3 Y 0.333333 0.666667 0.43523
4 Mg 0 0 0
5 Mg 0 0 0.5
6 Mg 0.828994 0.657988 0.25
7 Mg 0.171006 0.828994 0.75
8 Mg 0.657988 0.828994 0.75
9 Mg 0.342012 0.171006 0.25
10 Mg 0.828994 0.171006 0.25
11 Mg 0.171006 0.342012 0.75
|
#\#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_YMg2
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 6.05692157
_cell_length_b 6.05692218266
_cell_length_c 9.8476735
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000002061
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural YMg2
_chemical_formula_sum 'Y4 Mg8'
_cell_volume 312.873087501
_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
Y Y1 1 0.333333 0.666667 0.064770 0 . 1
Y Y2 1 0.666667 0.333333 0.564770 0 . 1
Y Y3 1 0.666667 0.333333 0.935230 0 . 1
Y Y4 1 0.333333 0.666667 0.435230 0 . 1
Mg Mg5 1 0.000000 0.000000 0.000000 0 . 1
Mg Mg6 1 0.000000 0.000000 0.500000 0 . 1
Mg Mg7 1 0.828994 0.657988 0.250000 0 . 1
Mg Mg8 1 0.171006 0.828994 0.750000 0 . 1
Mg Mg9 1 0.657988 0.828994 0.750000 0 . 1
Mg Mg10 1 0.342012 0.171006 0.250000 0 . 1
Mg Mg11 1 0.828994 0.171006 0.250000 0 . 1
Mg Mg12 1 0.171006 0.342012 0.750000 0 . 1
|
Y4 Mg8
1.0
6.056922 0.000000 0.000000
-3.028461 5.245448 0.000000
0.000000 0.000000 9.847674
Y Mg
4 8
direct
0.333333 0.666667 0.064770 Y
0.666667 0.333333 0.564770 Y
0.666667 0.333333 0.935230 Y
0.333333 0.666667 0.435230 Y
0.000000 0.000000 0.000000 Mg
0.000000 0.000000 0.500000 Mg
0.828994 0.657988 0.250000 Mg
0.171006 0.828994 0.750000 Mg
0.657988 0.828994 0.750000 Mg
0.342012 0.171006 0.250000 Mg
0.828994 0.171006 0.250000 Mg
0.171006 0.342012 0.750000 Mg
| 0.137157
| 22.465019
| 22.773127
| 23.081234
| 42.844234
| 42.844384
| 42.844534
| 0.274235
|
[[ 0.01580591 -0.00507849 -0.00297999 0. 0. 0. ]
[-0.00507849 0.01587283 -0.00302235 0. 0. 0. ]
[-0.00297999 -0.00302235 0.01382329 0. 0. 0. ]
[ 0. 0. 0. 0.05210932 0. 0. ]
[ 0. 0. 0. 0. 0.05244097 0. ]
[ 0. 0. 0. 0. 0. 0.04257414]]
|
[[76.89286541 28.96389802 22.90911339 0. 0. 0. ]
[28.96389802 76.64758004 23.00233501 0. 0. 0. ]
[22.90911339 23.00233501 82.30966587 0. 0. 0. ]
[ 0. 0. 0. 19.19042349 0. 0. ]
[ 0. 0. 0. 0. 19.0690588 0. ]
[ 0. 0. 0. 0. 0. 23.48843448]]
|
[[76.89286541 28.96389802 22.90911339 0. 0. 0. ]
[28.96389802 76.64758004 23.00233501 0. 0. 0. ]
[22.90911339 23.00233501 82.30966587 0. 0. 0. ]
[ 0. 0. 0. 19.19042349 0. 0. ]
[ 0. 0. 0. 0. 19.0690588 0. ]
[ 0. 0. 0. 0. 0. 23.48843448]]
|
mp-11504
|
MnZn3
| 4
| 221
| 55.813099
|
Full Formula (Mn1 Zn3)
Reduced Formula: MnZn3
abc : 3.821601 3.821601 3.821601
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Mn 0 0 0
1 Zn 0 0.5 0.5
2 Zn 0.5 0.5 0
3 Zn 0.5 0 0.5
|
#\#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_MnZn3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.82160133
_cell_length_b 3.82160133
_cell_length_c 3.82160133
_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 221
_chemical_formula_structural MnZn3
_chemical_formula_sum 'Mn1 Zn3'
_cell_volume 55.8130991342
_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
Mn Mn1 1 0.000000 0.000000 0.000000 0 . 1
Zn Zn2 1 0.000000 0.500000 0.500000 0 . 1
Zn Zn3 1 0.500000 0.500000 0.000000 0 . 1
Zn Zn4 1 0.500000 0.000000 0.500000 0 . 1
|
Mn1 Zn3
1.0
3.821601 0.000000 0.000000
0.000000 3.821601 0.000000
0.000000 0.000000 3.821601
Mn Zn
1 3
direct
0.000000 0.000000 0.000000 Mn
0.000000 0.500000 0.500000 Zn
0.500000 0.500000 0.000000 Zn
0.500000 0.000000 0.500000 Zn
| 6.88026
| 18.207663
| 30.735008
| 43.262353
| 87.471182
| 87.471186
| 87.471189
| 0.342733
|
[[ 3.94969205e-02 -1.78429244e-02 -1.78394445e-02 2.18512802e-18
-4.83697773e-18 -1.26143096e-18]
[-1.78429244e-02 3.94935075e-02 -1.78454273e-02 -4.83655976e-18
2.18512802e-18 4.83655976e-18]
[-1.78394445e-02 -1.78454273e-02 3.94975009e-02 1.26172634e-18
1.26101595e-18 -2.18543454e-18]
[ 2.18512802e-18 -4.83655976e-18 1.26172634e-18 1.50852998e-02
9.23708207e-19 -9.23697060e-19]
[-4.83697773e-18 2.18512802e-18 1.26101595e-18 9.23708207e-19
1.50849357e-02 -9.23697060e-19]
[-1.26143096e-18 4.83655976e-18 -2.18543454e-18 -9.23697060e-19
-9.23697060e-19 1.50851178e-02]]
|
[[ 9.90870000e+01 8.16605000e+01 8.16488000e+01 4.99954708e-15
1.31178899e-14 -6.06732887e-15]
[ 8.16605000e+01 9.91148000e+01 8.16640000e+01 1.31186247e-14
5.00047781e-15 -1.31185084e-14]
[ 8.16488000e+01 8.16640000e+01 9.90923000e+01 6.06765340e-15
6.06765340e-15 -4.99954708e-15]
[ 4.99954708e-15 1.31186247e-14 6.06765340e-15 6.62897000e+01
-4.05917142e-15 4.05907345e-15]
[ 1.31178899e-14 5.00047781e-15 6.06765340e-15 -4.05917142e-15
6.62913000e+01 4.05917142e-15]
[-6.06732887e-15 -1.31185084e-14 -4.99954708e-15 4.05907345e-15
4.05917142e-15 6.62905000e+01]]
|
[[99.087 81.6605 81.6488 0. 0. 0. ]
[81.6605 99.1148 81.664 0. 0. 0. ]
[81.6488 81.664 99.0923 0. 0. 0. ]
[ 0. 0. 0. 66.2897 0. 0. ]
[ 0. 0. 0. 0. 66.2913 0. ]
[ 0. 0. 0. 0. 0. 66.2905]]
|
mp-11512
|
LiAl2Ir
| 16
| 225
| 220.943342
|
Full Formula (Li4 Al8 Ir4)
Reduced Formula: LiAl2Ir
abc : 6.045427 6.045427 6.045427
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- ---- ---- ----
0 Li 0 0 0.5
1 Li 0 0.5 0
2 Li 0.5 0 0
3 Li 0.5 0.5 0.5
4 Al 0.25 0.75 0.75
5 Al 0.75 0.25 0.25
6 Al 0.25 0.25 0.25
7 Al 0.75 0.75 0.75
8 Al 0.75 0.75 0.25
9 Al 0.25 0.25 0.75
10 Al 0.75 0.25 0.75
11 Al 0.25 0.75 0.25
12 Ir 0 0 0
13 Ir 0 0.5 0.5
14 Ir 0.5 0 0.5
15 Ir 0.5 0.5 0
|
#\#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_LiAl2Ir
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 6.04542688
_cell_length_b 6.04542688
_cell_length_c 6.04542688
_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 225
_chemical_formula_structural LiAl2Ir
_chemical_formula_sum 'Li4 Al8 Ir4'
_cell_volume 220.943341609
_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
Li Li1 1 0.000000 0.000000 0.500000 0 . 1
Li Li2 1 0.000000 0.500000 0.000000 0 . 1
Li Li3 1 0.500000 0.000000 0.000000 0 . 1
Li Li4 1 0.500000 0.500000 0.500000 0 . 1
Al Al5 1 0.250000 0.750000 0.750000 0 . 1
Al Al6 1 0.750000 0.250000 0.250000 0 . 1
Al Al7 1 0.250000 0.250000 0.250000 0 . 1
Al Al8 1 0.750000 0.750000 0.750000 0 . 1
Al Al9 1 0.750000 0.750000 0.250000 0 . 1
Al Al10 1 0.250000 0.250000 0.750000 0 . 1
Al Al11 1 0.750000 0.250000 0.750000 0 . 1
Al Al12 1 0.250000 0.750000 0.250000 0 . 1
Ir Ir13 1 0.000000 0.000000 0.000000 0 . 1
Ir Ir14 1 0.000000 0.500000 0.500000 0 . 1
Ir Ir15 1 0.500000 0.000000 0.500000 0 . 1
Ir Ir16 1 0.500000 0.500000 0.000000 0 . 1
|
Li4 Al8 Ir4
1.0
6.045427 0.000000 0.000000
0.000000 6.045427 0.000000
0.000000 0.000000 6.045427
Li Al Ir
4 8 4
direct
0.000000 0.000000 0.500000 Li
0.000000 0.500000 0.000000 Li
0.500000 0.000000 0.000000 Li
0.500000 0.500000 0.500000 Li
0.250000 0.750000 0.750000 Al
0.750000 0.250000 0.250000 Al
0.250000 0.250000 0.250000 Al
0.750000 0.750000 0.750000 Al
0.750000 0.750000 0.250000 Al
0.250000 0.250000 0.750000 Al
0.750000 0.250000 0.750000 Al
0.250000 0.750000 0.250000 Al
0.000000 0.000000 0.000000 Ir
0.000000 0.500000 0.500000 Ir
0.500000 0.000000 0.500000 Ir
0.500000 0.500000 0.000000 Ir
| 3.864538
| 39.909794
| 55.333083
| 70.756372
| 134.959968
| 134.960008
| 134.960048
| 0.31965
|
[[ 0.01716356 -0.00694776 -0.00775015 0. 0. 0. ]
[-0.00694776 0.01637338 -0.00694753 0. 0. 0. ]
[-0.00775015 -0.00694753 0.01716354 0. 0. 0. ]
[ 0. 0. 0. 0.00960715 0. 0. ]
[ 0. 0. 0. 0. 0.00960702 0. ]
[ 0. 0. 0. 0. 0. 0.00960715]]
|
[[162.22577368 120.64117654 122.08622971 0. 0.
0. ]
[120.64117654 163.45647262 120.63977815 0. 0.
0. ]
[122.08622971 120.63977815 162.22381196 0. 0.
0. ]
[ 0. 0. 0. 104.08918955 0.
0. ]
[ 0. 0. 0. 0. 104.0905511
0. ]
[ 0. 0. 0. 0. 0.
104.08916001]]
|
[[162.22577368 120.64117654 122.08622971 0. 0.
0. ]
[120.64117654 163.45647262 120.63977815 0. 0.
0. ]
[122.08622971 120.63977815 162.22381196 0. 0.
0. ]
[ 0. 0. 0. 104.08918955 0.
0. ]
[ 0. 0. 0. 0. 104.0905511
0. ]
[ 0. 0. 0. 0. 0.
104.08916001]]
|
mp-11514
|
NbPt2
| 6
| 71
| 97.373437
|
Full Formula (Nb2 Pt4)
Reduced Formula: NbPt2
abc : 2.838677 3.995557 8.585136
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- --- --------
0 Nb 0 0 0
1 Nb 0.5 0.5 0.5
2 Pt 0.5 0.5 0.835619
3 Pt 0.5 0.5 0.164381
4 Pt 0 0 0.335619
5 Pt 0 0 0.664381
|
#\#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_NbPt2
_symmetry_space_group_name_H-M Immm
_cell_length_a 2.83867747
_cell_length_b 3.99555664
_cell_length_c 8.58513555
_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 71
_chemical_formula_structural NbPt2
_chemical_formula_sum 'Nb2 Pt4'
_cell_volume 97.373436853
_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
Nb Nb1 1 0.000000 0.000000 0.000000 0 . 1
Nb Nb2 1 0.500000 0.500000 0.500000 0 . 1
Pt Pt3 1 0.500000 0.500000 0.835619 0 . 1
Pt Pt4 1 0.500000 0.500000 0.164381 0 . 1
Pt Pt5 1 0.000000 0.000000 0.335619 0 . 1
Pt Pt6 1 0.000000 0.000000 0.664381 0 . 1
|
Nb2 Pt4
1.0
2.838677 0.000000 0.000000
0.000000 3.995557 0.000000
0.000000 0.000000 8.585136
Nb Pt
2 4
direct
0.000000 0.000000 0.000000 Nb
0.500000 0.500000 0.500000 Nb
0.500000 0.500000 0.835619 Pt
0.500000 0.500000 0.164381 Pt
0.000000 0.000000 0.335619 Pt
0.000000 0.000000 0.664381 Pt
| 0.693425
| 101.15651
| 108.107796
| 115.059082
| 243.600068
| 244.360582
| 245.121097
| 0.307223
|
[[ 5.22260137e-03 -1.98630061e-03 -2.21607890e-03 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[-1.98630061e-03 3.41611639e-03 5.68595888e-05 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[-2.21607890e-03 5.68595888e-05 3.75741125e-03 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.37167889e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
7.04500869e-03 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 6.61102675e-03]]
|
[[357.26583335 204.27645606 207.62012646 0. 0.
0. ]
[204.27645606 409.60444222 114.28155581 0. 0.
0. ]
[207.62012646 114.28155581 386.86331667 0. 0.
0. ]
[ 0. 0. 0. 72.90335989 0.
0. ]
[ 0. 0. 0. 0. 141.94446644
0. ]
[ 0. 0. 0. 0. 0.
151.26243437]]
|
[[386.86331667 207.62012646 114.28155581 0. 0.
0. ]
[207.62012646 357.26583335 204.27645606 0. 0.
0. ]
[114.28155581 204.27645606 409.60444222 0. 0.
0. ]
[ 0. 0. 0. 151.26243437 0.
0. ]
[ 0. 0. 0. 0. 72.90335989
0. ]
[ 0. 0. 0. 0. 0.
141.94446644]]
|
mp-11517
|
NbRu3
| 4
| 221
| 59.846223
|
Full Formula (Nb1 Ru3)
Reduced Formula: NbRu3
abc : 3.911520 3.911520 3.911520
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Nb 0 0 0
1 Ru 0 0.5 0.5
2 Ru 0.5 0.5 0
3 Ru 0.5 0 0.5
|
#\#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_NbRu3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.91152024
_cell_length_b 3.91152024
_cell_length_c 3.91152024
_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 221
_chemical_formula_structural NbRu3
_chemical_formula_sum 'Nb1 Ru3'
_cell_volume 59.8462228565
_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
Nb Nb1 1 0.000000 0.000000 0.000000 0 . 1
Ru Ru2 1 0.000000 0.500000 0.500000 0 . 1
Ru Ru3 1 0.500000 0.500000 0.000000 0 . 1
Ru Ru4 1 0.500000 0.000000 0.500000 0 . 1
|
Nb1 Ru3
1.0
3.911520 0.000000 0.000000
0.000000 3.911520 0.000000
0.000000 0.000000 3.911520
Nb Ru
1 3
direct
0.000000 0.000000 0.000000 Nb
0.000000 0.500000 0.500000 Ru
0.500000 0.500000 0.000000 Ru
0.500000 0.000000 0.500000 Ru
| 0.555683
| 121.714781
| 128.478267
| 135.241752
| 270.55596
| 270.555961
| 270.555961
| 0.295013
|
[[ 0.00428083 -0.0015244 -0.00152433 0. 0. 0. ]
[-0.0015244 0.00428071 -0.00152441 0. 0. 0. ]
[-0.00152433 -0.00152441 0.00428083 0. 0. 0. ]
[ 0. 0. 0. 0.00595299 0. 0. ]
[ 0. 0. 0. 0. 0.00595299 0. ]
[ 0. 0. 0. 0. 0. 0.00595299]]
|
[[385.38979584 213.13848791 213.12986244 0. 0.
0. ]
[213.13848791 385.4076965 213.13926576 0. 0.
0. ]
[213.12986244 213.13926576 385.39092183 0. 0.
0. ]
[ 0. 0. 0. 167.98287811 0.
0. ]
[ 0. 0. 0. 0. 167.9828529
0. ]
[ 0. 0. 0. 0. 0.
167.9827632 ]]
|
[[385.38979584 213.13848791 213.12986244 0. 0.
0. ]
[213.13848791 385.4076965 213.13926576 0. 0.
0. ]
[213.12986244 213.13926576 385.39092183 0. 0.
0. ]
[ 0. 0. 0. 167.98287811 0.
0. ]
[ 0. 0. 0. 0. 167.9828529
0. ]
[ 0. 0. 0. 0. 0.
167.9827632 ]]
|
mp-1152
|
TiRh3
| 4
| 221
| 57.586688
|
Full Formula (Ti1 Rh3)
Reduced Formula: TiRh3
abc : 3.861660 3.861660 3.861660
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Ti 0 0 0
1 Rh 0.5 0.5 0
2 Rh 0.5 0 0.5
3 Rh 0 0.5 0.5
|
#\#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_TiRh3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.86166
_cell_length_b 3.86166
_cell_length_c 3.86166
_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 221
_chemical_formula_structural TiRh3
_chemical_formula_sum 'Ti1 Rh3'
_cell_volume 57.5866879224
_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
Ti Ti1 1 0.000000 0.000000 0.000000 0 . 1
Rh Rh2 1 0.500000 0.500000 0.000000 0 . 1
Rh Rh3 1 0.500000 0.000000 0.500000 0 . 1
Rh Rh4 1 0.000000 0.500000 0.500000 0 . 1
|
Ti1 Rh3
1.0
3.861660 0.000000 0.000000
0.000000 3.861660 0.000000
0.000000 0.000000 3.861660
Ti Rh
1 3
direct
0.000000 0.000000 0.000000 Ti
0.500000 0.500000 0.000000 Rh
0.500000 0.000000 0.500000 Rh
0.000000 0.500000 0.500000 Rh
| 0.480348
| 123.200648
| 129.118565
| 135.036482
| 230.485032
| 230.485032
| 230.485032
| 0.263973
|
[[ 0.00422979 -0.0013918 -0.00139179 0. 0. 0. ]
[-0.0013918 0.00422981 -0.00139178 0. 0. 0. ]
[-0.00139179 -0.00139178 0.0042298 0. 0. 0. ]
[ 0. 0. 0. 0.00603261 0. 0. ]
[ 0. 0. 0. 0. 0.00603262 0. ]
[ 0. 0. 0. 0. 0. 0.00603262]]
|
[[349.07665578 171.19035157 171.19009097 0. 0.
0. ]
[171.19035157 349.07477319 171.18901187 0. 0.
0. ]
[171.19009097 171.18901187 349.07494604 0. 0.
0. ]
[ 0. 0. 0. 165.76570599 0.
0. ]
[ 0. 0. 0. 0. 165.76554482
0. ]
[ 0. 0. 0. 0. 0.
165.76552001]]
|
[[349.07665578 171.19035157 171.19009097 0. 0.
0. ]
[171.19035157 349.07477319 171.18901187 0. 0.
0. ]
[171.19009097 171.18901187 349.07494604 0. 0.
0. ]
[ 0. 0. 0. 165.76570599 0.
0. ]
[ 0. 0. 0. 0. 165.76554482
0. ]
[ 0. 0. 0. 0. 0.
165.76552001]]
|
mp-11537
|
NbAlRu2
| 16
| 225
| 238.959839
|
Full Formula (Nb4 Al4 Ru8)
Reduced Formula: NbAlRu2
abc : 6.205474 6.205474 6.205474
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- ---- ---- ----
0 Nb 0.5 0.5 0.5
1 Nb 0.5 0 0
2 Nb 0 0.5 0
3 Nb 0 0 0.5
4 Al 0 0 0
5 Al 0 0.5 0.5
6 Al 0.5 0 0.5
7 Al 0.5 0.5 0
8 Ru 0.25 0.75 0.75
9 Ru 0.75 0.25 0.25
10 Ru 0.25 0.25 0.25
11 Ru 0.75 0.75 0.75
12 Ru 0.75 0.75 0.25
13 Ru 0.25 0.25 0.75
14 Ru 0.75 0.25 0.75
15 Ru 0.25 0.75 0.25
|
#\#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_NbAlRu2
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 6.20547417
_cell_length_b 6.20547417
_cell_length_c 6.20547417
_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 225
_chemical_formula_structural NbAlRu2
_chemical_formula_sum 'Nb4 Al4 Ru8'
_cell_volume 238.959838826
_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
Nb Nb1 1 0.500000 0.500000 0.500000 0 . 1
Nb Nb2 1 0.500000 0.000000 0.000000 0 . 1
Nb Nb3 1 0.000000 0.500000 0.000000 0 . 1
Nb Nb4 1 0.000000 0.000000 0.500000 0 . 1
Al Al5 1 0.000000 0.000000 0.000000 0 . 1
Al Al6 1 0.000000 0.500000 0.500000 0 . 1
Al Al7 1 0.500000 0.000000 0.500000 0 . 1
Al Al8 1 0.500000 0.500000 0.000000 0 . 1
Ru Ru9 1 0.250000 0.750000 0.750000 0 . 1
Ru Ru10 1 0.750000 0.250000 0.250000 0 . 1
Ru Ru11 1 0.250000 0.250000 0.250000 0 . 1
Ru Ru12 1 0.750000 0.750000 0.750000 0 . 1
Ru Ru13 1 0.750000 0.750000 0.250000 0 . 1
Ru Ru14 1 0.250000 0.250000 0.750000 0 . 1
Ru Ru15 1 0.750000 0.250000 0.750000 0 . 1
Ru Ru16 1 0.250000 0.750000 0.250000 0 . 1
|
Nb4 Al4 Ru8
1.0
6.205474 0.000000 0.000000
0.000000 6.205474 0.000000
0.000000 0.000000 6.205474
Nb Al Ru
4 4 8
direct
0.500000 0.500000 0.500000 Nb
0.500000 0.000000 0.000000 Nb
0.000000 0.500000 0.000000 Nb
0.000000 0.000000 0.500000 Nb
0.000000 0.000000 0.000000 Al
0.000000 0.500000 0.500000 Al
0.500000 0.000000 0.500000 Al
0.500000 0.500000 0.000000 Al
0.250000 0.750000 0.750000 Ru
0.750000 0.250000 0.250000 Ru
0.250000 0.250000 0.250000 Ru
0.750000 0.750000 0.750000 Ru
0.750000 0.750000 0.250000 Ru
0.250000 0.250000 0.750000 Ru
0.750000 0.250000 0.750000 Ru
0.250000 0.750000 0.250000 Ru
| 0.01006
| 116.676546
| 116.793919
| 116.911293
| 230.519134
| 230.519134
| 230.519134
| 0.283274
|
[[ 0.00318356 -0.00086878 -0.00086876 0. 0. 0. ]
[-0.00086878 0.00318352 -0.00086876 0. 0. 0. ]
[-0.00086876 -0.00086876 0.00318355 0. 0. 0. ]
[ 0. 0. 0. 0.00888144 0. 0. ]
[ 0. 0. 0. 0. 0.00888142 0. ]
[ 0. 0. 0. 0. 0. 0.00888141]]
|
[[395.03290517 148.26349096 148.25970909 0. 0.
0. ]
[148.26349096 395.03780921 148.26142807 0. 0.
0. ]
[148.25970909 148.26142807 395.03223538 0. 0.
0. ]
[ 0. 0. 0. 112.59430012 0.
0. ]
[ 0. 0. 0. 0. 112.59459698
0. ]
[ 0. 0. 0. 0. 0.
112.59479224]]
|
[[395.03290517 148.26349096 148.25970909 0. 0.
0. ]
[148.26349096 395.03780921 148.26142807 0. 0.
0. ]
[148.25970909 148.26142807 395.03223538 0. 0.
0. ]
[ 0. 0. 0. 112.59430012 0.
0. ]
[ 0. 0. 0. 0. 112.59459698
0. ]
[ 0. 0. 0. 0. 0.
112.59479224]]
|
mp-11549
|
VPd2
| 6
| 71
| 87.323178
|
Full Formula (V2 Pd4)
Reduced Formula: VPd2
abc : 2.756515 3.797374 8.342299
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- --- -------
0 V 0 0 0
1 V 0.5 0.5 0.5
2 Pd 0.5 0.5 0.16192
3 Pd 0.5 0.5 0.83808
4 Pd 0 0 0.66192
5 Pd 0 0 0.33808
|
#\#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_VPd2
_symmetry_space_group_name_H-M Immm
_cell_length_a 2.75651496
_cell_length_b 3.79737446
_cell_length_c 8.34229901
_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 71
_chemical_formula_structural VPd2
_chemical_formula_sum 'V2 Pd4'
_cell_volume 87.3231776263
_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 0.000000 0.000000 0.000000 0 . 1
V V2 1 0.500000 0.500000 0.500000 0 . 1
Pd Pd3 1 0.500000 0.500000 0.161920 0 . 1
Pd Pd4 1 0.500000 0.500000 0.838080 0 . 1
Pd Pd5 1 0.000000 0.000000 0.661920 0 . 1
Pd Pd6 1 0.000000 0.000000 0.338080 0 . 1
|
V2 Pd4
1.0
2.756515 0.000000 0.000000
0.000000 3.797374 0.000000
0.000000 0.000000 8.342299
V Pd
2 4
direct
0.000000 0.000000 0.000000 V
0.500000 0.500000 0.500000 V
0.500000 0.500000 0.161920 Pd
0.500000 0.500000 0.838080 Pd
0.000000 0.000000 0.661920 Pd
0.000000 0.000000 0.338080 Pd
| 1.229218
| 67.338496
| 75.574268
| 83.81004
| 189.550514
| 190.135946
| 190.721377
| 0.324513
|
[[ 9.51578046e-03 -4.32714850e-03 -3.96813612e-03 -2.07454084e-06
0.00000000e+00 0.00000000e+00]
[-4.32714850e-03 5.66248960e-03 6.47234196e-04 2.71473602e-06
0.00000000e+00 0.00000000e+00]
[-3.96813612e-03 6.47234196e-04 5.39346934e-03 3.10299906e-07
0.00000000e+00 0.00000000e+00]
[-2.07454084e-06 2.71473602e-06 3.10299906e-07 1.90578567e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
8.55928766e-03 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 9.00820134e-03]]
|
[[ 2.53748349e+02 1.74969759e+02 1.65693271e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 1.74969759e+02 2.99705565e+02 9.27648059e+01 -2.51562650e-02
0.00000000e+00 0.00000000e+00]
[ 1.65693271e+02 9.27648059e+01 2.96182809e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 -2.51562650e-02 0.00000000e+00 5.24718012e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.16832152e+02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.11009952e+02]]
|
[[ 2.96182809e+02 1.65693271e+02 9.27648059e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 1.65693271e+02 2.53748349e+02 1.74969759e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 9.27648059e+01 1.74969759e+02 2.99705565e+02 0.00000000e+00
-2.51562650e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.11009952e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 -2.51562650e-02 0.00000000e+00
5.24718012e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.16832152e+02]]
|
mp-11550
|
Sc2Pt
| 12
| 62
| 247.343275
|
Full Formula (Sc8 Pt4)
Reduced Formula: Sc2Pt
abc : 4.513700 6.633690 8.260613
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- -------- --------
0 Sc 0.25 0.486796 0.826176
1 Sc 0.75 0.513204 0.173824
2 Sc 0.25 0.986796 0.673824
3 Sc 0.75 0.013204 0.326176
4 Sc 0.75 0.148256 0.923492
5 Sc 0.25 0.851744 0.076508
6 Sc 0.75 0.648256 0.576508
7 Sc 0.25 0.351744 0.423492
8 Pt 0.25 0.75925 0.402334
9 Pt 0.75 0.24075 0.597666
10 Pt 0.25 0.25925 0.097666
11 Pt 0.75 0.74075 0.902334
|
#\#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_Sc2Pt
_symmetry_space_group_name_H-M Pmnb
_cell_length_a 4.5136999
_cell_length_b 6.63368988
_cell_length_c 8.2606127
_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 62
_chemical_formula_structural Sc2Pt
_chemical_formula_sum 'Sc8 Pt4'
_cell_volume 247.343274735
_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
Sc Sc1 1 0.250000 0.486796 0.826176 0 . 1
Sc Sc2 1 0.750000 0.513204 0.173824 0 . 1
Sc Sc3 1 0.250000 0.986796 0.673824 0 . 1
Sc Sc4 1 0.750000 0.013204 0.326176 0 . 1
Sc Sc5 1 0.750000 0.148256 0.923492 0 . 1
Sc Sc6 1 0.250000 0.851744 0.076508 0 . 1
Sc Sc7 1 0.750000 0.648256 0.576508 0 . 1
Sc Sc8 1 0.250000 0.351744 0.423492 0 . 1
Pt Pt9 1 0.250000 0.759250 0.402334 0 . 1
Pt Pt10 1 0.750000 0.240750 0.597666 0 . 1
Pt Pt11 1 0.250000 0.259250 0.097666 0 . 1
Pt Pt12 1 0.750000 0.740750 0.902334 0 . 1
|
Sc8 Pt4
1.0
4.513700 0.000000 0.000000
0.000000 6.633690 0.000000
0.000000 0.000000 8.260613
Sc Pt
8 4
direct
0.250000 0.486796 0.826176 Sc
0.750000 0.513204 0.173824 Sc
0.250000 0.986796 0.673824 Sc
0.750000 0.013204 0.326176 Sc
0.750000 0.148256 0.923492 Sc
0.250000 0.851744 0.076508 Sc
0.750000 0.648256 0.576508 Sc
0.250000 0.351744 0.423492 Sc
0.250000 0.759250 0.402334 Pt
0.750000 0.240750 0.597666 Pt
0.250000 0.259250 0.097666 Pt
0.750000 0.740750 0.902334 Pt
| 0.393128
| 26.736212
| 27.679861
| 28.62351
| 88.950998
| 90.738
| 92.525002
| 0.361552
|
[[ 0.01552548 -0.00512709 -0.00430771 0. 0. 0. ]
[-0.00512709 0.01166064 -0.00415701 0. 0. 0. ]
[-0.00430771 -0.00415701 0.01123964 0. 0. 0. ]
[ 0. 0. 0. 0.03667812 0. 0. ]
[ 0. 0. 0. 0. 0.02614943 0. ]
[ 0. 0. 0. 0. 0. 0.05482798]]
|
[[106.2338183 70.52382497 66.79859945 0. 0.
0. ]
[ 70.52382497 145.60099427 80.87985557 0. 0.
0. ]
[ 66.79859945 80.87985557 144.48564376 0. 0.
0. ]
[ 0. 0. 0. 27.26420778 0.
0. ]
[ 0. 0. 0. 0. 38.24175647
0. ]
[ 0. 0. 0. 0. 0.
18.23886265]]
|
[[144.48564376 66.79859945 80.87985557 0. 0.
0. ]
[ 66.79859945 106.2338183 70.52382497 0. 0.
0. ]
[ 80.87985557 70.52382497 145.60099427 0. 0.
0. ]
[ 0. 0. 0. 18.23886265 0.
0. ]
[ 0. 0. 0. 0. 27.26420778
0. ]
[ 0. 0. 0. 0. 0.
38.24175647]]
|
mp-11557
|
ScRe2
| 12
| 194
| 209.674964
|
Full Formula (Sc4 Re8)
Reduced Formula: ScRe2
abc : 5.304444 5.304444 8.604710
angles: 90.000000 90.000000 120.000001
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Sc 0.333333 0.666667 0.437487
1 Sc 0.666667 0.333333 0.937487
2 Sc 0.666667 0.333333 0.562513
3 Sc 0.333333 0.666667 0.062513
4 Re 0.656335 0.828167 0.75
5 Re 0.343665 0.171833 0.25
6 Re 0.828167 0.171833 0.25
7 Re 0.171833 0.343665 0.75
8 Re 0.171833 0.828167 0.75
9 Re 0.828167 0.656335 0.25
10 Re 0 0 0.5
11 Re 0 0 0
|
#\#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_ScRe2
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 5.30444365
_cell_length_b 5.30444377042
_cell_length_c 8.60471029
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999999311
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural ScRe2
_chemical_formula_sum 'Sc4 Re8'
_cell_volume 209.674964274
_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
Sc Sc1 1 0.333333 0.666667 0.437487 0 . 1
Sc Sc2 1 0.666667 0.333333 0.937487 0 . 1
Sc Sc3 1 0.666667 0.333333 0.562513 0 . 1
Sc Sc4 1 0.333333 0.666667 0.062513 0 . 1
Re Re5 1 0.656335 0.828167 0.750000 0 . 1
Re Re6 1 0.343665 0.171833 0.250000 0 . 1
Re Re7 1 0.828167 0.171833 0.250000 0 . 1
Re Re8 1 0.171833 0.343665 0.750000 0 . 1
Re Re9 1 0.171833 0.828167 0.750000 0 . 1
Re Re10 1 0.828167 0.656335 0.250000 0 . 1
Re Re11 1 0.000000 0.000000 0.500000 0 . 1
Re Re12 1 0.000000 0.000000 0.000000 0 . 1
|
Sc4 Re8
1.0
5.304444 0.000000 0.000000
-2.652222 4.593783 0.000000
0.000000 0.000000 8.604710
Sc Re
4 8
direct
0.333333 0.666667 0.437487 Sc
0.666667 0.333333 0.937487 Sc
0.666667 0.333333 0.562513 Sc
0.333333 0.666667 0.062513 Sc
0.656335 0.828167 0.750000 Re
0.343665 0.171833 0.250000 Re
0.828167 0.171833 0.250000 Re
0.171833 0.343665 0.750000 Re
0.171833 0.828167 0.750000 Re
0.828167 0.656335 0.250000 Re
0.000000 0.000000 0.500000 Re
0.000000 0.000000 0.000000 Re
| 0.183911
| 73.176449
| 74.521668
| 75.866886
| 225.982716
| 225.991664
| 226.000611
| 0.351451
|
[[ 0.00446279 -0.00186407 -0.00113762 0. 0. 0. ]
[-0.00186407 0.00445431 -0.00113496 0. 0. 0. ]
[-0.00113762 -0.00113496 0.00378132 0. 0. 0. ]
[ 0. 0. 0. 0.01636338 0. 0. ]
[ 0. 0. 0. 0. 0.01635172 0. ]
[ 0. 0. 0. 0. 0. 0.01316614]]
|
[[340.36234704 182.48467999 157.17140693 0. 0.
0. ]
[182.48467999 340.93208333 157.23145024 0. 0.
0. ]
[157.17140693 157.23145024 358.93599797 0. 0.
0. ]
[ 0. 0. 0. 61.11206761 0.
0. ]
[ 0. 0. 0. 0. 61.15565494
0. ]
[ 0. 0. 0. 0. 0.
75.95240998]]
|
[[340.36234704 182.48467999 157.17140693 0. 0.
0. ]
[182.48467999 340.93208333 157.23145024 0. 0.
0. ]
[157.17140693 157.23145024 358.93599797 0. 0.
0. ]
[ 0. 0. 0. 61.11206761 0.
0. ]
[ 0. 0. 0. 0. 61.15565494
0. ]
[ 0. 0. 0. 0. 0.
75.95240998]]
|
mp-1156
|
GaSb
| 8
| 216
| 240.093773
|
Full Formula (Ga4 Sb4)
Reduced Formula: GaSb
abc : 6.215274 6.215274 6.215274
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- ---- ----
0 Ga 0 0 0
1 Ga 0 0.5 0.5
2 Ga 0.5 0 0.5
3 Ga 0.5 0.5 0
4 Sb 0.75 0.75 0.25
5 Sb 0.75 0.25 0.75
6 Sb 0.25 0.75 0.75
7 Sb 0.25 0.25 0.25
|
#\#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_GaSb
_symmetry_space_group_name_H-M F-43m
_cell_length_a 6.21527428
_cell_length_b 6.21527428
_cell_length_c 6.21527428
_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 216
_chemical_formula_structural GaSb
_chemical_formula_sum 'Ga4 Sb4'
_cell_volume 240.093772981
_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
Ga Ga1 1 0.000000 0.000000 0.000000 0 . 1
Ga Ga2 1 0.000000 0.500000 0.500000 0 . 1
Ga Ga3 1 0.500000 0.000000 0.500000 0 . 1
Ga Ga4 1 0.500000 0.500000 0.000000 0 . 1
Sb Sb5 1 0.750000 0.750000 0.250000 0 . 1
Sb Sb6 1 0.750000 0.250000 0.750000 0 . 1
Sb Sb7 1 0.250000 0.750000 0.750000 0 . 1
Sb Sb8 1 0.250000 0.250000 0.250000 0 . 1
|
Ga4 Sb4
1.0
6.215274 0.000000 0.000000
0.000000 6.215274 0.000000
0.000000 0.000000 6.215274
Ga Sb
4 4
direct
0.000000 0.000000 0.000000 Ga
0.000000 0.500000 0.500000 Ga
0.500000 0.000000 0.500000 Ga
0.500000 0.500000 0.000000 Ga
0.750000 0.750000 0.250000 Sb
0.750000 0.250000 0.750000 Sb
0.250000 0.750000 0.750000 Sb
0.250000 0.250000 0.250000 Sb
| 0.344296
| 28.949543
| 29.946263
| 30.942982
| 44.653794
| 44.653794
| 44.653794
| 0.225947
|
[[ 0.01777173 -0.00515364 -0.00515381 0. 0. 0. ]
[-0.00515364 0.01777258 -0.00515353 0. 0. 0. ]
[-0.00515381 -0.00515353 0.01777216 0. 0. 0. ]
[ 0. 0. 0. 0.02700366 0. 0. ]
[ 0. 0. 0. 0. 0.02700372 0. ]
[ 0. 0. 0. 0. 0. 0.02700368]]
|
[[73.73538555 30.11408361 30.11518656 0. 0. 0. ]
[30.11408361 73.73076526 30.11315567 0. 0. 0. ]
[30.11518656 30.11315567 73.73314225 0. 0. 0. ]
[ 0. 0. 0. 37.03202172 0. 0. ]
[ 0. 0. 0. 0. 37.03193809 0. ]
[ 0. 0. 0. 0. 0. 37.03199613]]
|
[[73.73538555 30.11408361 30.11518656 0. 0. 0. ]
[30.11408361 73.73076526 30.11315567 0. 0. 0. ]
[30.11518656 30.11315567 73.73314225 0. 0. 0. ]
[ 0. 0. 0. 37.03202172 0. 0. ]
[ 0. 0. 0. 0. 37.03193809 0. ]
[ 0. 0. 0. 0. 0. 37.03199613]]
|
mp-11560
|
TiSiRu
| 36
| 46
| 516.882549
|
Full Formula (Ti12 Si12 Ru12)
Reduced Formula: TiSiRu
abc : 6.503302 7.083490 11.220461
angles: 90.000000 90.000000 90.000000
Sites (36)
# SP a b c
--- ---- -------- -------- --------
0 Ti 0.91619 0.25 0.996017
1 Ti 0.270459 0.75 0.222839
2 Ti 0.270459 0.25 0.777161
3 Ti 0.295671 0.25 0.195556
4 Ti 0.91619 0.75 0.003983
5 Ti 0.295671 0.75 0.804444
6 Ti 0.41619 0.75 0.496017
7 Ti 0.770459 0.25 0.722839
8 Ti 0.770459 0.75 0.277161
9 Ti 0.795671 0.75 0.695556
10 Ti 0.41619 0.25 0.503983
11 Ti 0.795671 0.25 0.304444
12 Si 0.506601 0.75 0.030807
13 Si 0.994851 0.006646 0.167538
14 Si 0.994851 0.493354 0.167538
15 Si 0.994851 0.506646 0.832462
16 Si 0.506601 0.25 0.969193
17 Si 0.994851 0.993354 0.832462
18 Si 0.006601 0.25 0.530807
19 Si 0.494851 0.506646 0.667538
20 Si 0.494851 0.993354 0.667538
21 Si 0.494851 0.006646 0.332462
22 Si 0.006601 0.75 0.469193
23 Si 0.494851 0.493354 0.332462
24 Ru 0.245524 0.5 0
25 Ru 0.245524 0 0
26 Ru 0.623475 0.965176 0.873554
27 Ru 0.623475 0.465176 0.126446
28 Ru 0.623475 0.534824 0.873554
29 Ru 0.623475 0.034824 0.126446
30 Ru 0.745524 0 0.5
31 Ru 0.745524 0.5 0.5
32 Ru 0.123475 0.465176 0.373554
33 Ru 0.123475 0.965176 0.626446
34 Ru 0.123475 0.034824 0.373554
35 Ru 0.123475 0.534824 0.626446
|
#\#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_TiSiRu
_symmetry_space_group_name_H-M I2mb
_cell_length_a 6.50330176
_cell_length_b 7.08348977
_cell_length_c 11.2204608
_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 46
_chemical_formula_structural TiSiRu
_chemical_formula_sum 'Ti12 Si12 Ru12'
_cell_volume 516.882549343
_cell_formula_units_Z 12
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
Ti Ti1 1 0.916190 0.250000 0.996017 0 . 1
Ti Ti2 1 0.270459 0.750000 0.222839 0 . 1
Ti Ti3 1 0.270459 0.250000 0.777161 0 . 1
Ti Ti4 1 0.295671 0.250000 0.195556 0 . 1
Ti Ti5 1 0.916190 0.750000 0.003983 0 . 1
Ti Ti6 1 0.295671 0.750000 0.804444 0 . 1
Ti Ti7 1 0.416190 0.750000 0.496017 0 . 1
Ti Ti8 1 0.770459 0.250000 0.722839 0 . 1
Ti Ti9 1 0.770459 0.750000 0.277161 0 . 1
Ti Ti10 1 0.795671 0.750000 0.695556 0 . 1
Ti Ti11 1 0.416190 0.250000 0.503983 0 . 1
Ti Ti12 1 0.795671 0.250000 0.304444 0 . 1
Si Si13 1 0.506601 0.750000 0.030807 0 . 1
Si Si14 1 0.994851 0.006646 0.167538 0 . 1
Si Si15 1 0.994851 0.493354 0.167538 0 . 1
Si Si16 1 0.994851 0.506646 0.832462 0 . 1
Si Si17 1 0.506601 0.250000 0.969193 0 . 1
Si Si18 1 0.994851 0.993354 0.832462 0 . 1
Si Si19 1 0.006601 0.250000 0.530807 0 . 1
Si Si20 1 0.494851 0.506646 0.667538 0 . 1
Si Si21 1 0.494851 0.993354 0.667538 0 . 1
Si Si22 1 0.494851 0.006646 0.332462 0 . 1
Si Si23 1 0.006601 0.750000 0.469193 0 . 1
Si Si24 1 0.494851 0.493354 0.332462 0 . 1
Ru Ru25 1 0.245524 0.500000 0.000000 0 . 1
Ru Ru26 1 0.245524 0.000000 0.000000 0 . 1
Ru Ru27 1 0.623475 0.965176 0.873554 0 . 1
Ru Ru28 1 0.623475 0.465176 0.126446 0 . 1
Ru Ru29 1 0.623475 0.534824 0.873554 0 . 1
Ru Ru30 1 0.623475 0.034824 0.126446 0 . 1
Ru Ru31 1 0.745524 0.000000 0.500000 0 . 1
Ru Ru32 1 0.745524 0.500000 0.500000 0 . 1
Ru Ru33 1 0.123475 0.465176 0.373554 0 . 1
Ru Ru34 1 0.123475 0.965176 0.626446 0 . 1
Ru Ru35 1 0.123475 0.034824 0.373554 0 . 1
Ru Ru36 1 0.123475 0.534824 0.626446 0 . 1
|
Ti12 Si12 Ru12
1.0
6.503302 0.000000 0.000000
0.000000 7.083490 0.000000
0.000000 0.000000 11.220461
Ti Si Ru
12 12 12
direct
0.916190 0.250000 0.996017 Ti
0.270459 0.750000 0.222839 Ti
0.270459 0.250000 0.777161 Ti
0.295671 0.250000 0.195556 Ti
0.916190 0.750000 0.003983 Ti
0.295671 0.750000 0.804444 Ti
0.416190 0.750000 0.496017 Ti
0.770459 0.250000 0.722839 Ti
0.770459 0.750000 0.277161 Ti
0.795671 0.750000 0.695556 Ti
0.416190 0.250000 0.503983 Ti
0.795671 0.250000 0.304444 Ti
0.506601 0.750000 0.030807 Si
0.994851 0.006646 0.167538 Si
0.994851 0.493354 0.167538 Si
0.994851 0.506646 0.832462 Si
0.506601 0.250000 0.969193 Si
0.994851 0.993354 0.832462 Si
0.006601 0.250000 0.530807 Si
0.494851 0.506646 0.667538 Si
0.494851 0.993354 0.667538 Si
0.494851 0.006646 0.332462 Si
0.006601 0.750000 0.469193 Si
0.494851 0.493354 0.332462 Si
0.245524 0.500000 0.000000 Ru
0.245524 0.000000 0.000000 Ru
0.623475 0.965176 0.873554 Ru
0.623475 0.465176 0.126446 Ru
0.623475 0.534824 0.873554 Ru
0.623475 0.034824 0.126446 Ru
0.745524 0.000000 0.500000 Ru
0.745524 0.500000 0.500000 Ru
0.123475 0.465176 0.373554 Ru
0.123475 0.965176 0.626446 Ru
0.123475 0.034824 0.373554 Ru
0.123475 0.534824 0.626446 Ru
| 0.153616
| 101.702029
| 103.188418
| 104.674806
| 201.496743
| 202.248802
| 203.00086
| 0.281976
|
[[ 0.00526416 -0.00153594 -0.00167678 0. 0. 0. ]
[-0.00153594 0.00382075 -0.00076965 0. 0. 0. ]
[-0.00167678 -0.00076965 0.00384269 0. 0. 0. ]
[ 0. 0. 0. 0.00956841 0. 0. ]
[ 0. 0. 0. 0. 0.00860151 0. ]
[ 0. 0. 0. 0. 0. 0.00844668]]
|
[[279.56807782 142.71804311 150.57613256 0. 0.
0. ]
[142.71804311 345.5887986 131.49343097 0. 0.
0. ]
[150.57613256 131.49343097 352.27564854 0. 0.
0. ]
[ 0. 0. 0. 104.5106067 0.
0. ]
[ 0. 0. 0. 0. 116.2586827
0. ]
[ 0. 0. 0. 0. 0.
118.38976976]]
|
[[352.27564854 150.57613256 131.49343097 0. 0.
0. ]
[150.57613256 279.56807782 142.71804311 0. 0.
0. ]
[131.49343097 142.71804311 345.5887986 0. 0.
0. ]
[ 0. 0. 0. 118.38976976 0.
0. ]
[ 0. 0. 0. 0. 104.5106067
0. ]
[ 0. 0. 0. 0. 0.
116.2586827 ]]
|
mp-11565
|
YRh5
| 6
| 191
| 103.45373
|
Full Formula (Y1 Rh5)
Reduced Formula: YRh5
abc : 5.242801 5.242802 4.345989
angles: 90.000000 90.000000 119.999998
Sites (6)
# SP a b c
--- ---- -------- -------- ---
0 Y 0 0 0
1 Rh 0.666667 0.333333 0
2 Rh 0.5 0 0.5
3 Rh 0.5 0.5 0.5
4 Rh 0 0.5 0.5
5 Rh 0.333333 0.666667 0
|
#\#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_YRh5
_symmetry_space_group_name_H-M P6/mmm
_cell_length_a 5.24280133
_cell_length_b 5.2428021588
_cell_length_c 4.34598933
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000001017
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 191
_chemical_formula_structural YRh5
_chemical_formula_sum 'Y1 Rh5'
_cell_volume 103.453729958
_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
Y Y1 1 0.000000 0.000000 0.000000 0 . 1
Rh Rh2 1 0.666667 0.333333 0.000000 0 . 1
Rh Rh3 1 0.500000 0.000000 0.500000 0 . 1
Rh Rh4 1 0.500000 0.500000 0.500000 0 . 1
Rh Rh5 1 0.000000 0.500000 0.500000 0 . 1
Rh Rh6 1 0.333333 0.666667 0.000000 0 . 1
|
Y1 Rh5
1.0
5.242801 0.000000 0.000000
-2.621401 4.540400 0.000000
0.000000 0.000000 4.345989
Y Rh
1 5
direct
0.000000 0.000000 0.000000 Y
0.666667 0.333333 0.000000 Rh
0.500000 0.000000 0.500000 Rh
0.500000 0.500000 0.500000 Rh
0.000000 0.500000 0.500000 Rh
0.333333 0.666667 0.000000 Rh
| 0.196532
| 74.325626
| 75.719357
| 77.113088
| 176.822666
| 177.61968
| 178.416693
| 0.31337
|
[[ 0.00514758 -0.00209984 -0.00096348 0. 0. 0. ]
[-0.00209984 0.00514101 -0.0009625 0. 0. 0. ]
[-0.00096348 -0.0009625 0.00341843 0. 0. 0. ]
[ 0. 0. 0. 0.01469641 0. 0. ]
[ 0. 0. 0. 0. 0.01469116 0. ]
[ 0. 0. 0. 0. 0. 0.01424018]]
|
[[268.70388882 130.82703008 112.56974808 0. 0.
0. ]
[130.82703008 269.03573961 112.62364788 0. 0.
0. ]
[112.56974808 112.62364788 355.96975877 0. 0.
0. ]
[ 0. 0. 0. 68.04382392 0.
0. ]
[ 0. 0. 0. 0. 68.06813934
0. ]
[ 0. 0. 0. 0. 0.
70.22382363]]
|
[[268.70388882 130.82703008 112.56974808 0. 0.
0. ]
[130.82703008 269.03573961 112.62364788 0. 0.
0. ]
[112.56974808 112.62364788 355.96975877 0. 0.
0. ]
[ 0. 0. 0. 68.04382392 0.
0. ]
[ 0. 0. 0. 0. 68.06813934
0. ]
[ 0. 0. 0. 0. 0.
70.22382363]]
|
mp-11566
|
ScZn
| 2
| 221
| 37.78594
|
Full Formula (Sc1 Zn1)
Reduced Formula: ScZn
abc : 3.355651 3.355651 3.355651
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Sc 0 0 0
1 Zn 0.5 0.5 0.5
|
#\#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_ScZn
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.35565068
_cell_length_b 3.35565068
_cell_length_c 3.35565068
_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 221
_chemical_formula_structural ScZn
_chemical_formula_sum 'Sc1 Zn1'
_cell_volume 37.7859403477
_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
Sc Sc1 1 0.000000 0.000000 0.000000 0 . 1
Zn Zn2 1 0.500000 0.500000 0.500000 0 . 1
|
Sc1 Zn1
1.0
3.355651 0.000000 0.000000
0.000000 3.355651 0.000000
0.000000 0.000000 3.355651
Sc Zn
1 1
direct
0.000000 0.000000 0.000000 Sc
0.500000 0.500000 0.500000 Zn
| 1.938406
| 33.825896
| 40.382729
| 46.939563
| 75.190431
| 75.190431
| 75.190431
| 0.272238
|
[[ 0.01843653 -0.0070016 -0.00700174 0. 0. 0. ]
[-0.0070016 0.01843669 -0.0070018 0. 0. 0. ]
[-0.00700174 -0.0070018 0.01843664 0. 0. 0. ]
[ 0. 0. 0. 0.01535414 0. 0. ]
[ 0. 0. 0. 0. 0.01535414 0. ]
[ 0. 0. 0. 0. 0. 0.01535414]]
|
[[101.39777167 62.08645718 62.08712202 0. 0.
0. ]
[ 62.08645718 101.39702673 62.08695869 0. 0.
0. ]
[ 62.08712202 62.08695869 101.39800149 0. 0.
0. ]
[ 0. 0. 0. 65.12902404 0.
0. ]
[ 0. 0. 0. 0. 65.1290006
0. ]
[ 0. 0. 0. 0. 0.
65.12903432]]
|
[[101.39777167 62.08645718 62.08712202 0. 0.
0. ]
[ 62.08645718 101.39702673 62.08695869 0. 0.
0. ]
[ 62.08712202 62.08695869 101.39800149 0. 0.
0. ]
[ 0. 0. 0. 65.12902404 0.
0. ]
[ 0. 0. 0. 0. 65.1290006
0. ]
[ 0. 0. 0. 0. 0.
65.12903432]]
|
mp-11567
|
ScZn12
| 26
| 139
| 401.779317
|
Full Formula (Sc2 Zn24)
Reduced Formula: ScZn12
abc : 8.812466 8.812466 5.173598
angles: 90.000000 90.000000 90.000000
Sites (26)
# SP a b c
--- ---- -------- -------- ----
0 Sc 0 0 0
1 Sc 0.5 0.5 0.5
2 Zn 0.25 0.75 0.75
3 Zn 0.25 0.25 0.25
4 Zn 0.25 0.25 0.75
5 Zn 0.25 0.75 0.25
6 Zn 0.351456 0 0
7 Zn 0 0.648544 0
8 Zn 0 0.351456 0
9 Zn 0.648544 0 0
10 Zn 0.787192 0 0.5
11 Zn 0 0.212808 0.5
12 Zn 0 0.787192 0.5
13 Zn 0.212808 0 0.5
14 Zn 0.75 0.25 0.25
15 Zn 0.75 0.75 0.75
16 Zn 0.75 0.75 0.25
17 Zn 0.75 0.25 0.75
18 Zn 0.851456 0.5 0.5
19 Zn 0.5 0.148544 0.5
20 Zn 0.5 0.851456 0.5
21 Zn 0.148544 0.5 0.5
22 Zn 0.287192 0.5 0
23 Zn 0.5 0.712808 0
24 Zn 0.5 0.287192 0
25 Zn 0.712808 0.5 0
|
#\#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_ScZn12
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 8.81246607
_cell_length_b 8.81246607
_cell_length_c 5.17359777
_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 139
_chemical_formula_structural ScZn12
_chemical_formula_sum 'Sc2 Zn24'
_cell_volume 401.779317303
_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
Sc Sc1 1 0.000000 0.000000 0.000000 0 . 1
Sc Sc2 1 0.500000 0.500000 0.500000 0 . 1
Zn Zn3 1 0.250000 0.750000 0.750000 0 . 1
Zn Zn4 1 0.250000 0.250000 0.250000 0 . 1
Zn Zn5 1 0.250000 0.250000 0.750000 0 . 1
Zn Zn6 1 0.250000 0.750000 0.250000 0 . 1
Zn Zn7 1 0.351456 0.000000 0.000000 0 . 1
Zn Zn8 1 0.000000 0.648544 0.000000 0 . 1
Zn Zn9 1 0.000000 0.351456 0.000000 0 . 1
Zn Zn10 1 0.648544 0.000000 0.000000 0 . 1
Zn Zn11 1 0.787192 0.000000 0.500000 0 . 1
Zn Zn12 1 0.000000 0.212808 0.500000 0 . 1
Zn Zn13 1 0.000000 0.787192 0.500000 0 . 1
Zn Zn14 1 0.212808 0.000000 0.500000 0 . 1
Zn Zn15 1 0.750000 0.250000 0.250000 0 . 1
Zn Zn16 1 0.750000 0.750000 0.750000 0 . 1
Zn Zn17 1 0.750000 0.750000 0.250000 0 . 1
Zn Zn18 1 0.750000 0.250000 0.750000 0 . 1
Zn Zn19 1 0.851456 0.500000 0.500000 0 . 1
Zn Zn20 1 0.500000 0.148544 0.500000 0 . 1
Zn Zn21 1 0.500000 0.851456 0.500000 0 . 1
Zn Zn22 1 0.148544 0.500000 0.500000 0 . 1
Zn Zn23 1 0.287192 0.500000 0.000000 0 . 1
Zn Zn24 1 0.500000 0.712808 0.000000 0 . 1
Zn Zn25 1 0.500000 0.287192 0.000000 0 . 1
Zn Zn26 1 0.712808 0.500000 0.000000 0 . 1
|
Sc2 Zn24
1.0
8.812466 0.000000 0.000000
0.000000 8.812466 0.000000
0.000000 0.000000 5.173598
Sc Zn
2 24
direct
0.000000 0.000000 0.000000 Sc
0.500000 0.500000 0.500000 Sc
0.250000 0.750000 0.750000 Zn
0.250000 0.250000 0.250000 Zn
0.250000 0.250000 0.750000 Zn
0.250000 0.750000 0.250000 Zn
0.351456 0.000000 0.000000 Zn
0.000000 0.648544 0.000000 Zn
0.000000 0.351456 0.000000 Zn
0.648544 0.000000 0.000000 Zn
0.787192 0.000000 0.500000 Zn
0.000000 0.212808 0.500000 Zn
0.000000 0.787192 0.500000 Zn
0.212808 0.000000 0.500000 Zn
0.750000 0.250000 0.250000 Zn
0.750000 0.750000 0.750000 Zn
0.750000 0.750000 0.250000 Zn
0.750000 0.250000 0.750000 Zn
0.851456 0.500000 0.500000 Zn
0.500000 0.148544 0.500000 Zn
0.500000 0.851456 0.500000 Zn
0.148544 0.500000 0.500000 Zn
0.287192 0.500000 0.000000 Zn
0.500000 0.712808 0.000000 Zn
0.500000 0.287192 0.000000 Zn
0.712808 0.500000 0.000000 Zn
| 0.102492
| 47.791131
| 48.276816
| 48.762501
| 80.84738
| 80.882372
| 80.917365
| 0.251085
|
[[ 0.00759552 -0.00096591 -0.00265432 0. 0. 0. ]
[-0.00096591 0.0075955 -0.00265427 0. 0. 0. ]
[-0.00265432 -0.00265427 0.00972696 0. 0. 0. ]
[ 0. 0. 0. 0.01932626 0. 0. ]
[ 0. 0. 0. 0. 0.01932613 0. ]
[ 0. 0. 0. 0. 0. 0.02437956]]
|
[[154.90818038 38.10512357 52.66981119 0. 0.
0. ]
[ 38.10512357 154.90805718 52.66911878 0. 0.
0. ]
[ 52.66981119 52.66911878 131.55193632 0. 0.
0. ]
[ 0. 0. 0. 51.74307357 0.
0. ]
[ 0. 0. 0. 0. 51.7434232
0. ]
[ 0. 0. 0. 0. 0.
41.01796829]]
|
[[154.90818038 38.10512357 52.66981119 0. 0.
0. ]
[ 38.10512357 154.90805718 52.66911878 0. 0.
0. ]
[ 52.66981119 52.66911878 131.55193632 0. 0.
0. ]
[ 0. 0. 0. 51.74307357 0.
0. ]
[ 0. 0. 0. 0. 51.7434232
0. ]
[ 0. 0. 0. 0. 0.
41.01796829]]
|
mp-11571
|
YSn3
| 4
| 221
| 105.777142
|
Full Formula (Y1 Sn3)
Reduced Formula: YSn3
abc : 4.729304 4.729304 4.729304
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Y 0 0 0
1 Sn 0.5 0.5 0
2 Sn 0.5 0 0.5
3 Sn 0 0.5 0.5
|
#\#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_YSn3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 4.72930449
_cell_length_b 4.72930449
_cell_length_c 4.72930449
_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 221
_chemical_formula_structural YSn3
_chemical_formula_sum 'Y1 Sn3'
_cell_volume 105.777142137
_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
Y Y1 1 0.000000 0.000000 0.000000 0 . 1
Sn Sn2 1 0.500000 0.500000 0.000000 0 . 1
Sn Sn3 1 0.500000 0.000000 0.500000 0 . 1
Sn Sn4 1 0.000000 0.500000 0.500000 0 . 1
|
Y1 Sn3
1.0
4.729304 0.000000 0.000000
0.000000 4.729304 0.000000
0.000000 0.000000 4.729304
Y Sn
1 3
direct
0.000000 0.000000 0.000000 Y
0.500000 0.500000 0.000000 Sn
0.500000 0.000000 0.500000 Sn
0.000000 0.500000 0.500000 Sn
| 3.54934
| 10.317405
| 13.979169
| 17.640933
| 61.911556
| 61.918575
| 61.925594
| 0.395017
|
[[ 0.06292305 -0.02900802 -0.02900528 0. 0. 0. ]
[-0.02900802 0.0632887 -0.02866531 0. 0. 0. ]
[-0.02900528 -0.02866531 0.06329756 0. 0. 0. ]
[ 0. 0. 0. 0.03878932 0. 0. ]
[ 0. 0. 0. 0. 0.03878893 0. ]
[ 0. 0. 0. 0. 0. 0.03878915]]
|
[[69.79781352 58.4713327 58.46361631 0. 0. 0. ]
[58.4713327 68.86075309 57.97841918 0. 0. 0. ]
[58.46361631 57.97841918 68.84504151 0. 0. 0. ]
[ 0. 0. 0. 25.7802899 0. 0. ]
[ 0. 0. 0. 0. 25.78055308 0. ]
[ 0. 0. 0. 0. 0. 25.78040656]]
|
[[69.79781352 58.4713327 58.46361631 0. 0. 0. ]
[58.4713327 68.86075309 57.97841918 0. 0. 0. ]
[58.46361631 57.97841918 68.84504151 0. 0. 0. ]
[ 0. 0. 0. 25.7802899 0. 0. ]
[ 0. 0. 0. 0. 25.78055308 0. ]
[ 0. 0. 0. 0. 0. 25.78040656]]
|
mp-11572
|
TaTc
| 2
| 221
| 32.503557
|
Full Formula (Ta1 Tc1)
Reduced Formula: TaTc
abc : 3.191369 3.191369 3.191369
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Ta 0 0 0
1 Tc 0.5 0.5 0.5
|
#\#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_TaTc
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.19136858
_cell_length_b 3.19136858
_cell_length_c 3.19136858
_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 221
_chemical_formula_structural TaTc
_chemical_formula_sum 'Ta1 Tc1'
_cell_volume 32.5035573481
_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
Ta Ta1 1 0.000000 0.000000 0.000000 0 . 1
Tc Tc2 1 0.500000 0.500000 0.500000 0 . 1
|
Ta1 Tc1
1.0
3.191369 0.000000 0.000000
0.000000 3.191369 0.000000
0.000000 0.000000 3.191369
Ta Tc
1 1
direct
0.000000 0.000000 0.000000 Ta
0.500000 0.500000 0.500000 Tc
| 0.313618
| 126.455916
| 130.421799
| 134.387683
| 254.64137
| 254.64137
| 254.64137
| 0.281256
|
[[ 0.00232593 -0.00050845 -0.00050845 0. 0. 0. ]
[-0.00050845 0.00232593 -0.00050845 0. 0. 0. ]
[-0.00050845 -0.00050845 0.00232592 0. 0. 0. ]
[ 0. 0. 0. 0.00940065 0. 0. ]
[ 0. 0. 0. 0. 0.00940068 0. ]
[ 0. 0. 0. 0. 0. 0.00940066]]
|
[[489.84901809 137.03715393 137.03733692 0. 0.
0. ]
[137.03715393 489.84901902 137.03765826 0. 0.
0. ]
[137.03733692 137.03765826 489.84999772 0. 0.
0. ]
[ 0. 0. 0. 106.3756426 0.
0. ]
[ 0. 0. 0. 0. 106.37532615
0. ]
[ 0. 0. 0. 0. 0.
106.37548266]]
|
[[489.84901809 137.03715393 137.03733692 0. 0.
0. ]
[137.03715393 489.84901902 137.03765826 0. 0.
0. ]
[137.03733692 137.03765826 489.84999772 0. 0.
0. ]
[ 0. 0. 0. 106.3756426 0.
0. ]
[ 0. 0. 0. 0. 106.37532615
0. ]
[ 0. 0. 0. 0. 0.
106.37548266]]
|
mp-11573
|
TiTc
| 2
| 221
| 30.044319
|
Full Formula (Ti1 Tc1)
Reduced Formula: TiTc
abc : 3.108762 3.108762 3.108762
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Ti 0.5 0.5 0.5
1 Tc 0 0 0
|
#\#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_TiTc
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.10876187
_cell_length_b 3.10876187
_cell_length_c 3.10876187
_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 221
_chemical_formula_structural TiTc
_chemical_formula_sum 'Ti1 Tc1'
_cell_volume 30.0443193492
_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
Ti Ti1 1 0.500000 0.500000 0.500000 0 . 1
Tc Tc2 1 0.000000 0.000000 0.000000 0 . 1
|
Ti1 Tc1
1.0
3.108762 0.000000 0.000000
0.000000 3.108762 0.000000
0.000000 0.000000 3.108762
Ti Tc
1 1
direct
0.500000 0.500000 0.500000 Ti
0.000000 0.000000 0.000000 Tc
| 0.457203
| 68.615635
| 71.752761
| 74.889886
| 206.535267
| 206.535267
| 206.535267
| 0.344322
|
[[ 0.00377255 -0.00107931 -0.00107931 0. 0. 0. ]
[-0.00107931 0.00377256 -0.00107931 0. 0. 0. ]
[-0.00107931 -0.00107931 0.00377255 0. 0. 0. ]
[ 0. 0. 0. 0.01782076 0. 0. ]
[ 0. 0. 0. 0. 0.01782082 0. ]
[ 0. 0. 0. 0. 0. 0.01782065]]
|
[[343.93952924 137.83281136 137.83346192 0. 0.
0. ]
[137.83281136 343.93861618 137.83326289 0. 0.
0. ]
[137.83346192 137.83326289 343.94018393 0. 0.
0. ]
[ 0. 0. 0. 56.11434431 0.
0. ]
[ 0. 0. 0. 0. 56.11413217
0. ]
[ 0. 0. 0. 0. 0.
56.11468751]]
|
[[343.93952924 137.83281136 137.83346192 0. 0.
0. ]
[137.83281136 343.93861618 137.83326289 0. 0.
0. ]
[137.83346192 137.83326289 343.94018393 0. 0.
0. ]
[ 0. 0. 0. 56.11434431 0.
0. ]
[ 0. 0. 0. 0. 56.11413217
0. ]
[ 0. 0. 0. 0. 0.
56.11468751]]
|
mp-11578
|
VZn3
| 4
| 221
| 56.234756
|
Full Formula (V1 Zn3)
Reduced Formula: VZn3
abc : 3.831201 3.831201 3.831201
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 V 0 0 0
1 Zn 0 0.5 0.5
2 Zn 0.5 0.5 0
3 Zn 0.5 0 0.5
|
#\#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_VZn3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.83120101
_cell_length_b 3.83120101
_cell_length_c 3.83120101
_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 221
_chemical_formula_structural VZn3
_chemical_formula_sum 'V1 Zn3'
_cell_volume 56.234756062
_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
V V1 1 0.000000 0.000000 0.000000 0 . 1
Zn Zn2 1 0.000000 0.500000 0.500000 0 . 1
Zn Zn3 1 0.500000 0.500000 0.000000 0 . 1
Zn Zn4 1 0.500000 0.000000 0.500000 0 . 1
|
V1 Zn3
1.0
3.831201 0.000000 0.000000
0.000000 3.831201 0.000000
0.000000 0.000000 3.831201
V Zn
1 3
direct
0.000000 0.000000 0.000000 V
0.000000 0.500000 0.500000 Zn
0.500000 0.500000 0.000000 Zn
0.500000 0.000000 0.500000 Zn
| 0.665078
| 61.274706
| 65.349949
| 69.425193
| 112.623621
| 112.623621
| 112.623622
| 0.256895
|
[[ 0.00887453 -0.00295745 -0.00295742 0. 0. 0. ]
[-0.00295745 0.00887469 -0.00295752 0. 0. 0. ]
[-0.00295742 -0.00295752 0.00887469 0. 0. 0. ]
[ 0. 0. 0. 0.01142378 0. 0. ]
[ 0. 0. 0. 0. 0.01142377 0. ]
[ 0. 0. 0. 0. 0. 0.01142379]]
|
[[168.96888033 84.45183386 84.45138183 0. 0.
0. ]
[ 84.45183386 168.96711177 84.45179855 0. 0.
0. ]
[ 84.45138183 84.45179855 168.96657248 0. 0.
0. ]
[ 0. 0. 0. 87.53671613 0.
0. ]
[ 0. 0. 0. 0. 87.53677837
0. ]
[ 0. 0. 0. 0. 0.
87.53661788]]
|
[[168.96888033 84.45183386 84.45138183 0. 0.
0. ]
[ 84.45183386 168.96711177 84.45179855 0. 0.
0. ]
[ 84.45138183 84.45179855 168.96657248 0. 0.
0. ]
[ 0. 0. 0. 87.53671613 0.
0. ]
[ 0. 0. 0. 0. 87.53677837
0. ]
[ 0. 0. 0. 0. 0.
87.53661788]]
|
mp-11644
|
Li2Ca
| 24
| 227
| 666.905788
|
Full Formula (Li16 Ca8)
Reduced Formula: Li2Ca
abc : 8.736849 8.736849 8.736849
angles: 90.000000 90.000000 90.000000
Sites (24)
# SP a b c
--- ---- ----- ----- -----
0 Li 0.5 0.25 0.25
1 Li 0.5 0 0
2 Li 0.75 0 0.25
3 Li 0.25 0.25 0.5
4 Li 0.5 0.75 0.75
5 Li 0.5 0.5 0.5
6 Li 0.75 0.5 0.75
7 Li 0.25 0.75 0
8 Li 0 0.25 0.75
9 Li 0 0 0.5
10 Li 0.25 0 0.75
11 Li 0.75 0.25 0
12 Li 0 0.75 0.25
13 Li 0 0.5 0
14 Li 0.25 0.5 0.25
15 Li 0.75 0.75 0.5
16 Ca 0.125 0.125 0.125
17 Ca 0.375 0.875 0.375
18 Ca 0.125 0.625 0.625
19 Ca 0.375 0.375 0.875
20 Ca 0.625 0.125 0.625
21 Ca 0.875 0.875 0.875
22 Ca 0.625 0.625 0.125
23 Ca 0.875 0.375 0.375
|
#\#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_Li2Ca
_symmetry_space_group_name_H-M Fd-3m
_cell_length_a 8.73684898
_cell_length_b 8.73684898
_cell_length_c 8.73684898
_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 227
_chemical_formula_structural Li2Ca
_chemical_formula_sum 'Li16 Ca8'
_cell_volume 666.905787739
_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
Li Li1 1 0.500000 0.250000 0.250000 0 . 1
Li Li2 1 0.500000 0.000000 0.000000 0 . 1
Li Li3 1 0.750000 0.000000 0.250000 0 . 1
Li Li4 1 0.250000 0.250000 0.500000 0 . 1
Li Li5 1 0.500000 0.750000 0.750000 0 . 1
Li Li6 1 0.500000 0.500000 0.500000 0 . 1
Li Li7 1 0.750000 0.500000 0.750000 0 . 1
Li Li8 1 0.250000 0.750000 0.000000 0 . 1
Li Li9 1 0.000000 0.250000 0.750000 0 . 1
Li Li10 1 0.000000 0.000000 0.500000 0 . 1
Li Li11 1 0.250000 0.000000 0.750000 0 . 1
Li Li12 1 0.750000 0.250000 0.000000 0 . 1
Li Li13 1 0.000000 0.750000 0.250000 0 . 1
Li Li14 1 0.000000 0.500000 0.000000 0 . 1
Li Li15 1 0.250000 0.500000 0.250000 0 . 1
Li Li16 1 0.750000 0.750000 0.500000 0 . 1
Ca Ca17 1 0.125000 0.125000 0.125000 0 . 1
Ca Ca18 1 0.375000 0.875000 0.375000 0 . 1
Ca Ca19 1 0.125000 0.625000 0.625000 0 . 1
Ca Ca20 1 0.375000 0.375000 0.875000 0 . 1
Ca Ca21 1 0.625000 0.125000 0.625000 0 . 1
Ca Ca22 1 0.875000 0.875000 0.875000 0 . 1
Ca Ca23 1 0.625000 0.625000 0.125000 0 . 1
Ca Ca24 1 0.875000 0.375000 0.375000 0 . 1
|
Li16 Ca8
1.0
8.736849 0.000000 0.000000
0.000000 8.736849 0.000000
0.000000 0.000000 8.736849
Li Ca
16 8
direct
0.500000 0.250000 0.250000 Li
0.500000 0.000000 0.000000 Li
0.750000 0.000000 0.250000 Li
0.250000 0.250000 0.500000 Li
0.500000 0.750000 0.750000 Li
0.500000 0.500000 0.500000 Li
0.750000 0.500000 0.750000 Li
0.250000 0.750000 0.000000 Li
0.000000 0.250000 0.750000 Li
0.000000 0.000000 0.500000 Li
0.250000 0.000000 0.750000 Li
0.750000 0.250000 0.000000 Li
0.000000 0.750000 0.250000 Li
0.000000 0.500000 0.000000 Li
0.250000 0.500000 0.250000 Li
0.750000 0.750000 0.500000 Li
0.125000 0.125000 0.125000 Ca
0.375000 0.875000 0.375000 Ca
0.125000 0.625000 0.625000 Ca
0.375000 0.375000 0.875000 Ca
0.625000 0.125000 0.625000 Ca
0.875000 0.875000 0.875000 Ca
0.625000 0.625000 0.125000 Ca
0.875000 0.375000 0.375000 Ca
| 0.075428
| 7.539505
| 7.596373
| 7.653242
| 15.984977
| 15.984977
| 15.984978
| 0.294882
|
[[ 0.05793865 -0.01853513 -0.01854011 0. 0. 0. ]
[-0.01853513 0.05793048 -0.01854019 0. 0. 0. ]
[-0.01854011 -0.01854019 0.05792046 0. 0. 0. ]
[ 0. 0. 0. 0.11909651 0. 0. ]
[ 0. 0. 0. 0. 0.11909866 0. ]
[ 0. 0. 0. 0. 0. 0.11910503]]
|
[[24.69848699 11.6233638 11.62649536 0. 0. 0. ]
[11.6233638 24.7023948 11.62776531 0. 0. 0. ]
[11.62649536 11.62776531 24.70866724 0. 0. 0. ]
[ 0. 0. 0. 8.39655179 0. 0. ]
[ 0. 0. 0. 0. 8.39640043 0. ]
[ 0. 0. 0. 0. 0. 8.39595115]]
|
[[24.69848699 11.6233638 11.62649536 0. 0. 0. ]
[11.6233638 24.7023948 11.62776531 0. 0. 0. ]
[11.62649536 11.62776531 24.70866724 0. 0. 0. ]
[ 0. 0. 0. 8.39655179 0. 0. ]
[ 0. 0. 0. 0. 8.39640043 0. ]
[ 0. 0. 0. 0. 0. 8.39595115]]
|
mp-1169
|
ScCu
| 2
| 221
| 34.724647
|
Full Formula (Sc1 Cu1)
Reduced Formula: ScCu
abc : 3.262466 3.262466 3.262466
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Sc 0.5 0.5 0.5
1 Cu 0 0 0
|
#\#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_ScCu
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.26246565
_cell_length_b 3.26246565
_cell_length_c 3.26246565
_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 221
_chemical_formula_structural ScCu
_chemical_formula_sum 'Sc1 Cu1'
_cell_volume 34.7246472976
_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
Sc Sc1 1 0.500000 0.500000 0.500000 0 . 1
Cu Cu2 1 0.000000 0.000000 0.000000 0 . 1
|
Sc1 Cu1
1.0
3.262466 0.000000 0.000000
0.000000 3.262466 0.000000
0.000000 0.000000 3.262466
Sc Cu
1 1
direct
0.500000 0.500000 0.500000 Sc
0.000000 0.000000 0.000000 Cu
| 0.17303
| 42.068919
| 42.796835
| 43.524752
| 81.15639
| 81.15639
| 81.15639
| 0.27575
|
[[ 0.01113498 -0.00351374 -0.00351376 0. 0. 0. ]
[-0.00351374 0.01113481 -0.00351391 0. 0. 0. ]
[-0.00351376 -0.00351391 0.01113493 0. 0. 0. ]
[ 0. 0. 0. 0.02008588 0. 0. ]
[ 0. 0. 0. 0. 0.02008598 0. ]
[ 0. 0. 0. 0. 0. 0.0200859 ]]
|
[[126.66488802 58.40076606 58.40052797 0. 0.
0. ]
[ 58.40076606 126.66817979 58.40246926 0. 0.
0. ]
[ 58.40052797 58.40246926 126.66691883 0. 0.
0. ]
[ 0. 0. 0. 49.78621331 0.
0. ]
[ 0. 0. 0. 0. 49.78596604
0. ]
[ 0. 0. 0. 0. 0.
49.78617414]]
|
[[126.66488802 58.40076606 58.40052797 0. 0.
0. ]
[ 58.40076606 126.66817979 58.40246926 0. 0.
0. ]
[ 58.40052797 58.40246926 126.66691883 0. 0.
0. ]
[ 0. 0. 0. 49.78621331 0.
0. ]
[ 0. 0. 0. 0. 49.78596604
0. ]
[ 0. 0. 0. 0. 0.
49.78617414]]
|
mp-11697
|
TaSb2
| 12
| 12
| 276.601106
|
Full Formula (Ta4 Sb8)
Reduced Formula: TaSb2
abc : 10.350779 3.693589 9.463315
angles: 90.000000 130.135660 90.000000
Sites (12)
# SP a b c
--- ---- -------- --- --------
0 Ta 0.037866 0.5 0.688464
1 Ta 0.962134 0.5 0.311536
2 Ta 0.537866 0 0.688464
3 Ta 0.462134 0 0.311536
4 Sb 0.113578 0 0.965225
5 Sb 0.886422 0 0.034775
6 Sb 0.292717 0.5 0.387498
7 Sb 0.707283 0.5 0.612502
8 Sb 0.613578 0.5 0.965225
9 Sb 0.386422 0.5 0.034775
10 Sb 0.792717 0 0.387498
11 Sb 0.207283 0 0.612502
|
#\#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_TaSb2
_symmetry_space_group_name_H-M C2/m
_cell_length_a 10.3507791262
_cell_length_b 3.69358872
_cell_length_c 9.46331470623
_cell_angle_alpha 90.0
_cell_angle_beta 130.135660407
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 12
_chemical_formula_structural TaSb2
_chemical_formula_sum 'Ta4 Sb8'
_cell_volume 276.601106261
_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
Ta Ta1 1 0.037866 0.500000 0.688464 0 . 1
Ta Ta2 1 0.962134 0.500000 0.311536 0 . 1
Ta Ta3 1 0.537866 0.000000 0.688464 0 . 1
Ta Ta4 1 0.462134 0.000000 0.311536 0 . 1
Sb Sb5 1 0.113578 0.000000 0.965225 0 . 1
Sb Sb6 1 0.886422 0.000000 0.034775 0 . 1
Sb Sb7 1 0.292717 0.500000 0.387498 0 . 1
Sb Sb8 1 0.707283 0.500000 0.612502 0 . 1
Sb Sb9 1 0.613578 0.500000 0.965225 0 . 1
Sb Sb10 1 0.386422 0.500000 0.034775 0 . 1
Sb Sb11 1 0.792717 0.000000 0.387498 0 . 1
Sb Sb12 1 0.207283 0.000000 0.612502 0 . 1
|
Ta4 Sb8
1.0
7.914381 0.000000 -6.670922
0.000000 3.693589 0.000000
-0.001418 0.000000 9.463315
Ta Sb
4 8
direct
0.037866 0.500000 0.688464 Ta
0.962134 0.500000 0.311536 Ta
0.537866 0.000000 0.688464 Ta
0.462134 0.000000 0.311536 Ta
0.113578 0.000000 0.965225 Sb
0.886422 0.000000 0.034775 Sb
0.292717 0.500000 0.387498 Sb
0.707283 0.500000 0.612502 Sb
0.613578 0.500000 0.965225 Sb
0.386422 0.500000 0.034775 Sb
0.792717 0.000000 0.387498 Sb
0.207283 0.000000 0.612502 Sb
| 0.410809
| 69.885767
| 72.614984
| 75.344201
| 100.873884
| 101.896943
| 102.920002
| 0.212078
|
[[ 0.00536301 -0.00081051 -0.00145813 0. 0.00012647 0. ]
[-0.00081051 0.00799828 -0.00287318 0. -0.00081449 0. ]
[-0.00145813 -0.00287318 0.00683571 0. 0.00107709 0. ]
[ 0. 0. 0. 0.01129076 0. -0.00260847]
[ 0.00012647 -0.00081449 0.00107709 0. 0.01140969 0. ]
[ 0. 0. 0. -0.00260847 0. 0.01505979]]
|
[[210.67661974 43.87952915 64.21247136 0. -5.26451668
0. ]
[ 43.87952915 156.65388635 74.62927987 0. 3.651456
0. ]
[ 64.21247136 74.62927987 193.50695186 0. -13.65156039
0. ]
[ 0. 0. 0. 92.25984096 0.
15.98010351]
[ -5.26451668 3.651456 -13.65156039 0. 89.2525653
0. ]
[ 0. 0. 0. 15.98010351 0.
69.16987138]]
|
[[210.67977649 43.87843558 64.21498294 0. -5.26931799
0. ]
[ 43.87843558 156.65388635 74.63037344 0. 3.64684833
0. ]
[ 64.21498294 74.63037344 193.49877195 0. -13.64418556
0. ]
[ 0. 0. 0. 92.26462932 0.
15.97664303]
[ -5.26931799 3.64684833 -13.64418556 0. 89.25507689
0. ]
[ 0. 0. 0. 15.97664303 0.
69.16508303]]
|
mp-117
|
Sn
| 8
| 227
| 294.161193
|
Full Formula (Sn8)
Reduced Formula: Sn
abc : 6.650615 6.650615 6.650615
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ----- ----- -----
0 Sn 0.375 0.875 0.375
1 Sn 0.125 0.125 0.125
2 Sn 0.375 0.375 0.875
3 Sn 0.125 0.625 0.625
4 Sn 0.875 0.875 0.875
5 Sn 0.625 0.125 0.625
6 Sn 0.875 0.375 0.375
7 Sn 0.625 0.625 0.125
|
#\#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_Sn
_symmetry_space_group_name_H-M Fd-3m
_cell_length_a 6.65061477
_cell_length_b 6.65061477
_cell_length_c 6.65061477
_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 227
_chemical_formula_structural Sn
_chemical_formula_sum Sn8
_cell_volume 294.161192539
_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
Sn Sn1 1 0.375000 0.875000 0.375000 0 . 1
Sn Sn2 1 0.125000 0.125000 0.125000 0 . 1
Sn Sn3 1 0.375000 0.375000 0.875000 0 . 1
Sn Sn4 1 0.125000 0.625000 0.625000 0 . 1
Sn Sn5 1 0.875000 0.875000 0.875000 0 . 1
Sn Sn6 1 0.625000 0.125000 0.625000 0 . 1
Sn Sn7 1 0.875000 0.375000 0.375000 0 . 1
Sn Sn8 1 0.625000 0.625000 0.125000 0 . 1
|
Sn8
1.0
6.650615 0.000000 0.000000
0.000000 6.650615 0.000000
0.000000 0.000000 6.650615
Sn
8
direct
0.375000 0.875000 0.375000 Sn
0.125000 0.125000 0.125000 Sn
0.375000 0.375000 0.875000 Sn
0.125000 0.625000 0.625000 Sn
0.875000 0.875000 0.875000 Sn
0.625000 0.125000 0.625000 Sn
0.875000 0.375000 0.375000 Sn
0.625000 0.625000 0.125000 Sn
| 0.335631
| 20.670536
| 21.364304
| 22.058072
| 38.489757
| 38.489758
| 38.489759
| 0.2658
|
[[ 0.0242241 -0.00778279 -0.00778446 0. 0. 0. ]
[-0.00778279 0.02422892 -0.00778181 0. 0. 0. ]
[-0.00778446 -0.00778181 0.02422603 0. 0. 0. ]
[ 0. 0. 0. 0.03795089 0. 0. ]
[ 0. 0. 0. 0. 0.03795094 0. ]
[ 0. 0. 0. 0. 0. 0.03795087]]
|
[[59.32526022 28.07542964 28.08106502 0. 0. 0. ]
[28.07542964 59.30744713 28.07193125 0. 0. 0. ]
[28.08106502 28.07193125 59.31826962 0. 0. 0. ]
[ 0. 0. 0. 26.34984015 0. 0. ]
[ 0. 0. 0. 0. 26.34981149 0. ]
[ 0. 0. 0. 0. 0. 26.34985689]]
|
[[59.32526022 28.07542964 28.08106502 0. 0. 0. ]
[28.07542964 59.30744713 28.07193125 0. 0. 0. ]
[28.08106502 28.07193125 59.31826962 0. 0. 0. ]
[ 0. 0. 0. 26.34984015 0. 0. ]
[ 0. 0. 0. 0. 26.34981149 0. ]
[ 0. 0. 0. 0. 0. 26.34985689]]
|
mp-1172
|
MgRh
| 2
| 221
| 30.580881
|
Full Formula (Mg1 Rh1)
Reduced Formula: MgRh
abc : 3.127159 3.127159 3.127159
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Mg 0 0 0
1 Rh 0.5 0.5 0.5
|
#\#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_MgRh
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.12715923
_cell_length_b 3.12715923
_cell_length_c 3.12715923
_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 221
_chemical_formula_structural MgRh
_chemical_formula_sum 'Mg1 Rh1'
_cell_volume 30.5808805353
_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
Mg Mg1 1 0.000000 0.000000 0.000000 0 . 1
Rh Rh2 1 0.500000 0.500000 0.500000 0 . 1
|
Mg1 Rh1
1.0
3.127159 0.000000 0.000000
0.000000 3.127159 0.000000
0.000000 0.000000 3.127159
Mg Rh
1 1
direct
0.000000 0.000000 0.000000 Mg
0.500000 0.500000 0.500000 Rh
| 0.324964
| 56.182921
| 58.008662
| 59.834404
| 114.636513
| 114.636513
| 114.636513
| 0.283506
|
[[ 0.00879004 -0.00294117 -0.00294108 0. 0. 0. ]
[-0.00294117 0.00879012 -0.0029413 0. 0. 0. ]
[-0.00294108 -0.0029413 0.00879016 0. 0. 0. ]
[ 0. 0. 0. 0.01402332 0. 0. ]
[ 0. 0. 0. 0. 0.01402326 0. ]
[ 0. 0. 0. 0. 0. 0.01402327]]
|
[[171.46438402 86.2226893 86.22110471 0. 0.
0. ]
[ 86.2226893 171.46572023 86.22363287 0. 0.
0. ]
[ 86.22110471 86.22363287 171.46365881 0. 0.
0. ]
[ 0. 0. 0. 71.3097778 0.
0. ]
[ 0. 0. 0. 0. 71.31007631
0. ]
[ 0. 0. 0. 0. 0.
71.31005351]]
|
[[171.46438402 86.2226893 86.22110471 0. 0.
0. ]
[ 86.2226893 171.46572023 86.22363287 0. 0.
0. ]
[ 86.22110471 86.22363287 171.46365881 0. 0.
0. ]
[ 0. 0. 0. 71.3097778 0.
0. ]
[ 0. 0. 0. 0. 71.31007631
0. ]
[ 0. 0. 0. 0. 0.
71.31005351]]
|
mp-1174
|
MgSc
| 2
| 221
| 46.605612
|
Full Formula (Mg1 Sc1)
Reduced Formula: MgSc
abc : 3.598704 3.598704 3.598704
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Mg 0 0 0
1 Sc 0.5 0.5 0.5
|
#\#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_MgSc
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.59870354
_cell_length_b 3.59870354
_cell_length_c 3.59870354
_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 221
_chemical_formula_structural MgSc
_chemical_formula_sum 'Mg1 Sc1'
_cell_volume 46.6056117858
_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
Mg Mg1 1 0.000000 0.000000 0.000000 0 . 1
Sc Sc2 1 0.500000 0.500000 0.500000 0 . 1
|
Mg1 Sc1
1.0
3.598704 0.000000 0.000000
0.000000 3.598704 0.000000
0.000000 0.000000 3.598704
Mg Sc
1 1
direct
0.000000 0.000000 0.000000 Mg
0.500000 0.500000 0.500000 Sc
| 3.810817
| 19.769586
| 27.303413
| 34.837241
| 48.418736
| 48.418736
| 48.418736
| 0.262661
|
[[ 0.03467993 -0.01389493 -0.01390024 0. 0. 0. ]
[-0.01389493 0.0346801 -0.0139006 0. 0. 0. ]
[-0.01390024 -0.0139006 0.03468468 0. 0. 0. ]
[ 0. 0. 0. 0.01953101 0. 0. ]
[ 0. 0. 0. 0. 0.01953107 0. ]
[ 0. 0. 0. 0. 0. 0.01953103]]
|
[[62.14183143 41.55520933 41.55807711 0. 0. 0. ]
[41.55520933 62.14207568 41.55838642 0. 0. 0. ]
[41.55807711 41.55838642 62.14137313 0. 0. 0. ]
[ 0. 0. 0. 51.2006366 0. 0. ]
[ 0. 0. 0. 0. 51.20046626 0. ]
[ 0. 0. 0. 0. 0. 51.20056417]]
|
[[62.14183143 41.55520933 41.55807711 0. 0. 0. ]
[41.55520933 62.14207568 41.55838642 0. 0. 0. ]
[41.55807711 41.55838642 62.14137313 0. 0. 0. ]
[ 0. 0. 0. 51.2006366 0. 0. ]
[ 0. 0. 0. 0. 51.20046626 0. ]
[ 0. 0. 0. 0. 0. 51.20056417]]
|
mp-11798
|
Fe3Pt
| 16
| 221
| 210.088757
|
Full Formula (Fe12 Pt4)
Reduced Formula: Fe3Pt
abc : 5.310389 5.310389 7.449894
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- -------- -------- --------
0 Fe 0.250022 0.250022 0.5
1 Fe 0.249978 0.750022 0
2 Fe 0 0 0.750002
3 Fe 0 0 0.249998
4 Fe 0.749978 0.749978 0.5
5 Fe 0.750022 0.249978 0
6 Fe 0.750022 0.750022 0
7 Fe 0.749978 0.250022 0.5
8 Fe 0.5 0.5 0.250002
9 Fe 0.5 0.5 0.749998
10 Fe 0.249978 0.249978 0
11 Fe 0.250022 0.749978 0.5
12 Pt 0 0.5 0.75
13 Pt 0.5 0 0.75
14 Pt 0.5 0 0.25
15 Pt 0 0.5 0.25
|
#\#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_Fe3Pt
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 5.31038918
_cell_length_b 5.31038918
_cell_length_c 7.44989429
_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 123
_chemical_formula_structural Fe3Pt
_chemical_formula_sum 'Fe12 Pt4'
_cell_volume 210.088756614
_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 0.250022 0.250022 0.500000 0 . 1
Fe Fe2 1 0.249978 0.750022 0.000000 0 . 1
Fe Fe3 1 0.000000 0.000000 0.750002 0 . 1
Fe Fe4 1 0.000000 0.000000 0.249998 0 . 1
Fe Fe5 1 0.749978 0.749978 0.500000 0 . 1
Fe Fe6 1 0.750022 0.249978 0.000000 0 . 1
Fe Fe7 1 0.750022 0.750022 0.000000 0 . 1
Fe Fe8 1 0.749978 0.250022 0.500000 0 . 1
Fe Fe9 1 0.500000 0.500000 0.250002 0 . 1
Fe Fe10 1 0.500000 0.500000 0.749998 0 . 1
Fe Fe11 1 0.249978 0.249978 0.000000 0 . 1
Fe Fe12 1 0.250022 0.749978 0.500000 0 . 1
Pt Pt13 1 0.000000 0.500000 0.750000 0 . 1
Pt Pt14 1 0.500000 0.000000 0.750000 0 . 1
Pt Pt15 1 0.500000 0.000000 0.250000 0 . 1
Pt Pt16 1 0.000000 0.500000 0.250000 0 . 1
|
Fe12 Pt4
1.0
5.310389 0.000000 0.000000
0.000000 5.310389 0.000000
0.000000 0.000000 7.449894
Fe Pt
12 4
direct
0.250022 0.250022 0.500000 Fe
0.249978 0.750022 0.000000 Fe
0.000000 0.000000 0.750002 Fe
0.000000 0.000000 0.249998 Fe
0.749978 0.749978 0.500000 Fe
0.750022 0.249978 0.000000 Fe
0.750022 0.750022 0.000000 Fe
0.749978 0.250022 0.500000 Fe
0.500000 0.500000 0.250002 Fe
0.500000 0.500000 0.749998 Fe
0.249978 0.249978 0.000000 Fe
0.250022 0.749978 0.500000 Fe
0.000000 0.500000 0.750000 Pt
0.500000 0.000000 0.750000 Pt
0.500000 0.000000 0.250000 Pt
0.000000 0.500000 0.250000 Pt
| 4.920697
| 24.476712
| 36.520844
| 48.564976
| 177.321568
| 177.325738
| 177.329908
| 0.403639
|
[[ 1.23666904e-02 5.24380532e-03 -1.57772822e-02 1.98070191e-04
-1.65957049e-05 0.00000000e+00]
[ 5.24380532e-03 1.23670482e-02 -1.57776099e-02 1.97254049e-04
-7.03701983e-06 0.00000000e+00]
[-1.57772822e-02 -1.57776099e-02 3.35279070e-02 -3.94438515e-04
2.11726106e-05 0.00000000e+00]
[ 1.98070191e-04 1.97254049e-04 -3.94438515e-04 1.35434565e-02
-2.65803892e-07 0.00000000e+00]
[-1.65957049e-05 -7.03701983e-06 2.11726106e-05 -2.65803892e-07
1.36880088e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 6.42806967e-02]]
|
[[ 2.51246361e+02 1.10855913e+02 1.70392242e+02 -3.26497398e-01
9.80398517e-02 0.00000000e+00]
[ 1.10855913e+02 2.51243645e+02 1.70392498e+02 -3.17992235e-01
0.00000000e+00 0.00000000e+00]
[ 1.70392242e+02 1.70392498e+02 1.90197855e+02 5.65669885e-01
0.00000000e+00 0.00000000e+00]
[-3.26497398e-01 -3.17992235e-01 5.65669885e-01 7.38622756e+01
0.00000000e+00 0.00000000e+00]
[ 9.80398517e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00
7.30567639e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.55567698e+01]]
|
[[ 2.51246361e+02 1.10855913e+02 1.70392242e+02 -3.26497398e-01
9.80398517e-02 0.00000000e+00]
[ 1.10855913e+02 2.51243645e+02 1.70392498e+02 -3.17992235e-01
0.00000000e+00 0.00000000e+00]
[ 1.70392242e+02 1.70392498e+02 1.90197855e+02 5.65669885e-01
0.00000000e+00 0.00000000e+00]
[-3.26497398e-01 -3.17992235e-01 5.65669885e-01 7.38622756e+01
0.00000000e+00 0.00000000e+00]
[ 9.80398517e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00
7.30567639e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.55567698e+01]]
|
mp-1180
|
MnPt3
| 4
| 221
| 60.869045
|
Full Formula (Mn1 Pt3)
Reduced Formula: MnPt3
abc : 3.933678 3.933678 3.933678
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Mn 0 0 0
1 Pt 0 0.5 0.5
2 Pt 0.5 0.5 0
3 Pt 0.5 0 0.5
|
#\#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_MnPt3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.93367821
_cell_length_b 3.93367821
_cell_length_c 3.93367821
_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 221
_chemical_formula_structural MnPt3
_chemical_formula_sum 'Mn1 Pt3'
_cell_volume 60.8690453163
_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
Mn Mn1 1 0.000000 0.000000 0.000000 0 . 1
Pt Pt2 1 0.000000 0.500000 0.500000 0 . 1
Pt Pt3 1 0.500000 0.500000 0.000000 0 . 1
Pt Pt4 1 0.500000 0.000000 0.500000 0 . 1
|
Mn1 Pt3
1.0
3.933678 0.000000 0.000000
0.000000 3.933678 0.000000
0.000000 0.000000 3.933678
Mn Pt
1 3
direct
0.000000 0.000000 0.000000 Mn
0.000000 0.500000 0.500000 Pt
0.500000 0.500000 0.000000 Pt
0.500000 0.000000 0.500000 Pt
| 0.338316
| 88.606954
| 91.604674
| 94.602393
| 217.203795
| 217.203795
| 217.203795
| 0.315118
|
[[ 0.0054945 -0.00197989 -0.00197994 0. 0. 0. ]
[-0.00197989 0.00549454 -0.00197994 0. 0. 0. ]
[-0.00197994 -0.00197994 0.00549448 0. 0. 0. ]
[ 0. 0. 0. 0.00884374 0. 0. ]
[ 0. 0. 0. 0. 0.00884376 0. ]
[ 0. 0. 0. 0. 0. 0.00884376]]
|
[[306.39620082 172.60525658 172.60877262 0. 0.
0. ]
[172.60525658 306.39397231 172.60789068 0. 0.
0. ]
[172.60877262 172.60789068 306.40013888 0. 0.
0. ]
[ 0. 0. 0. 113.07433649 0.
0. ]
[ 0. 0. 0. 0. 113.07409992
0. ]
[ 0. 0. 0. 0. 0.
113.07406568]]
|
[[306.39620082 172.60525658 172.60877262 0. 0.
0. ]
[172.60525658 306.39397231 172.60789068 0. 0.
0. ]
[172.60877262 172.60789068 306.40013888 0. 0.
0. ]
[ 0. 0. 0. 113.07433649 0.
0. ]
[ 0. 0. 0. 0. 113.07409992
0. ]
[ 0. 0. 0. 0. 0.
113.07406568]]
|
mp-11807
|
LiPt
| 2
| 187
| 28.048366
|
Full Formula (Li1 Pt1)
Reduced Formula: LiPt
abc : 2.764387 2.764387 4.238180
angles: 90.000000 90.000000 120.000013
Sites (2)
# SP a b c
--- ---- -------- -------- ---
0 Li 0.333333 0.666667 0.5
1 Pt 0 0 0
|
#\#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_LiPt
_symmetry_space_group_name_H-M P-6m2
_cell_length_a 2.76438669
_cell_length_b 2.76438683908
_cell_length_c 4.23817972
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000010302
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 187
_chemical_formula_structural LiPt
_chemical_formula_sum 'Li1 Pt1'
_cell_volume 28.0483659818
_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
Li Li1 1 0.333333 0.666667 0.500000 0 . 1
Pt Pt2 1 0.000000 0.000000 0.000000 0 . 1
|
Li1 Pt1
1.0
2.764387 0.000000 0.000000
-1.382194 2.394029 0.000000
0.000000 0.000000 4.238180
Li Pt
1 1
direct
0.333333 0.666667 0.500000 Li
0.000000 0.000000 0.000000 Pt
| 1.966236
| 43.35806
| 51.348994
| 59.339929
| 108.049762
| 114.707018
| 121.364273
| 0.305236
|
[[ 4.55474590e-03 -1.77124504e-03 -7.42747960e-04 0.00000000e+00
0.00000000e+00 4.57676119e-07]
[-1.77124504e-03 4.56218046e-03 -7.32001268e-04 0.00000000e+00
0.00000000e+00 4.51054083e-07]
[-7.42747960e-04 -7.32001268e-04 6.63005713e-03 0.00000000e+00
0.00000000e+00 -4.08539503e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 3.85198095e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
3.85020375e-02 0.00000000e+00]
[ 4.57676119e-07 4.51054083e-07 -4.08539503e-06 0.00000000e+00
0.00000000e+00 1.29729955e-02]]
|
[[2.69895760e+02 1.11614287e+02 4.25586566e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[1.11614287e+02 2.69304038e+02 4.22367674e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[4.25586566e+01 4.22367674e+01 1.60259240e+02 0.00000000e+00
0.00000000e+00 4.74981400e-02]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 2.59606683e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.59726514e+01 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 4.74981400e-02 0.00000000e+00
0.00000000e+00 7.70832147e+01]]
|
[[2.69895760e+02 1.11614287e+02 4.25586566e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[1.11614287e+02 2.69304038e+02 4.22367674e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[4.25586566e+01 4.22367674e+01 1.60259240e+02 0.00000000e+00
0.00000000e+00 4.74981400e-02]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 2.59606683e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.59726514e+01 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 4.74981400e-02 0.00000000e+00
0.00000000e+00 7.70832147e+01]]
|
mp-11809
|
TiAl2
| 12
| 65
| 191.469044
|
Full Formula (Ti4 Al8)
Reduced Formula: TiAl2
abc : 3.934327 12.153865 4.004181
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- --- -------- ---
0 Ti 0.5 0.844001 0
1 Ti 0.5 0.155999 0
2 Ti 0 0.344001 0
3 Ti 0 0.655999 0
4 Al 0 0 0
5 Al 0.5 0 0.5
6 Al 0 0.172873 0.5
7 Al 0 0.827127 0.5
8 Al 0.5 0.5 0
9 Al 0 0.5 0.5
10 Al 0.5 0.672873 0.5
11 Al 0.5 0.327127 0.5
|
#\#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_TiAl2
_symmetry_space_group_name_H-M Cmmm
_cell_length_a 3.93432687
_cell_length_b 12.15386502
_cell_length_c 4.00418119
_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 65
_chemical_formula_structural TiAl2
_chemical_formula_sum 'Ti4 Al8'
_cell_volume 191.469044014
_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
Ti Ti1 1 0.500000 0.844001 0.000000 0 . 1
Ti Ti2 1 0.500000 0.155999 0.000000 0 . 1
Ti Ti3 1 0.000000 0.344001 0.000000 0 . 1
Ti Ti4 1 0.000000 0.655999 0.000000 0 . 1
Al Al5 1 0.000000 0.000000 0.000000 0 . 1
Al Al6 1 0.500000 0.000000 0.500000 0 . 1
Al Al7 1 0.000000 0.172873 0.500000 0 . 1
Al Al8 1 0.000000 0.827127 0.500000 0 . 1
Al Al9 1 0.500000 0.500000 0.000000 0 . 1
Al Al10 1 0.000000 0.500000 0.500000 0 . 1
Al Al11 1 0.500000 0.672873 0.500000 0 . 1
Al Al12 1 0.500000 0.327127 0.500000 0 . 1
|
Ti4 Al8
1.0
3.934327 0.000000 0.000000
0.000000 12.153865 0.000000
0.000000 0.000000 4.004181
Ti Al
4 8
direct
0.500000 0.844001 0.000000 Ti
0.500000 0.155999 0.000000 Ti
0.000000 0.344001 0.000000 Ti
0.000000 0.655999 0.000000 Ti
0.000000 0.000000 0.000000 Al
0.500000 0.000000 0.500000 Al
0.000000 0.172873 0.500000 Al
0.000000 0.827127 0.500000 Al
0.500000 0.500000 0.000000 Al
0.000000 0.500000 0.500000 Al
0.500000 0.672873 0.500000 Al
0.500000 0.327127 0.500000 Al
| 0.146808
| 79.827664
| 80.998115
| 82.168566
| 108.164646
| 108.174701
| 108.184757
| 0.200393
|
[[ 0.00644302 -0.00141367 -0.00185174 0. 0. 0. ]
[-0.00141367 0.00547227 -0.00102211 0. 0. 0. ]
[-0.00185174 -0.00102211 0.00590491 0. 0. 0. ]
[ 0. 0. 0. 0.01250868 0. 0. ]
[ 0. 0. 0. 0. 0.01043061 0. ]
[ 0. 0. 0. 0. 0. 0.01021867]]
|
[[188.8791515 61.85673693 69.93839201 0. 0.
0. ]
[ 61.85673693 209.10263809 55.59259082 0. 0.
0. ]
[ 69.93839201 55.59259082 200.90557901 0. 0.
0. ]
[ 0. 0. 0. 79.94449067 0.
0. ]
[ 0. 0. 0. 0. 95.871699
0. ]
[ 0. 0. 0. 0. 0.
97.86008863]]
|
[[200.90557901 55.59259082 69.93839201 0. 0.
0. ]
[ 55.59259082 209.10263809 61.85673693 0. 0.
0. ]
[ 69.93839201 61.85673693 188.8791515 0. 0.
0. ]
[ 0. 0. 0. 97.86008863 0.
0. ]
[ 0. 0. 0. 0. 95.871699
0. ]
[ 0. 0. 0. 0. 0.
79.94449067]]
|
mp-11826
|
CaPd5
| 6
| 191
| 111.312004
|
Full Formula (Ca1 Pd5)
Reduced Formula: CaPd5
abc : 5.357386 5.357387 4.478220
angles: 90.000000 90.000000 119.999997
Sites (6)
# SP a b c
--- ---- -------- -------- ---
0 Ca 0 0 0
1 Pd 0.333333 0.666667 0
2 Pd 0.666667 0.333333 0
3 Pd 0 0.5 0.5
4 Pd 0.5 0.5 0.5
5 Pd 0.5 0 0.5
|
#\#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_CaPd5
_symmetry_space_group_name_H-M P6/mmm
_cell_length_a 5.35738599
_cell_length_b 5.35738675874
_cell_length_c 4.47821986
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999995315
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 191
_chemical_formula_structural CaPd5
_chemical_formula_sum 'Ca1 Pd5'
_cell_volume 111.312003947
_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
Ca Ca1 1 0.000000 0.000000 0.000000 0 . 1
Pd Pd2 1 0.333333 0.666667 0.000000 0 . 1
Pd Pd3 1 0.666667 0.333333 0.000000 0 . 1
Pd Pd4 1 0.000000 0.500000 0.500000 0 . 1
Pd Pd5 1 0.500000 0.500000 0.500000 0 . 1
Pd Pd6 1 0.500000 0.000000 0.500000 0 . 1
|
Ca1 Pd5
1.0
5.357386 0.000000 0.000000
-2.678693 4.639633 0.000000
0.000000 0.000000 4.478220
Ca Pd
1 5
direct
0.000000 0.000000 0.000000 Ca
0.333333 0.666667 0.000000 Pd
0.666667 0.333333 0.000000 Pd
0.000000 0.500000 0.500000 Pd
0.500000 0.500000 0.500000 Pd
0.500000 0.000000 0.500000 Pd
| 0.068741
| 49.143587
| 49.436682
| 49.729778
| 112.92206
| 113.435881
| 113.949702
| 0.309734
|
[[ 8.00626565e-03 -2.73498258e-03 -1.90746105e-03 0.00000000e+00
0.00000000e+00 1.44916729e-05]
[-2.73498258e-03 7.83680474e-03 -1.90051141e-03 0.00000000e+00
0.00000000e+00 6.13723206e-06]
[-1.90746105e-03 -1.90051141e-03 6.09850526e-03 0.00000000e+00
0.00000000e+00 -1.38352121e-05]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 2.09975692e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.10444349e-02 0.00000000e+00]
[ 1.44916729e-05 6.13723206e-06 -1.38352121e-05 0.00000000e+00
0.00000000e+00 2.17212959e-02]]
|
[[ 1.70081496e+02 7.81653883e+01 7.75561926e+01 0.00000000e+00
0.00000000e+00 -8.61586783e-02]
[ 7.81653883e+01 1.73957979e+02 7.86595777e+01 0.00000000e+00
0.00000000e+00 -5.11984083e-02]
[ 7.75561926e+01 7.86595777e+01 2.12745523e+02 0.00000000e+00
0.00000000e+00 6.15390717e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 4.76245602e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
4.75185009e+01 0.00000000e+00]
[-8.61586783e-02 -5.11984083e-02 6.15390717e-02 0.00000000e+00
0.00000000e+00 4.60378799e+01]]
|
[[ 1.70081496e+02 7.81653883e+01 7.75561926e+01 0.00000000e+00
0.00000000e+00 -8.61586783e-02]
[ 7.81653883e+01 1.73957979e+02 7.86595777e+01 0.00000000e+00
0.00000000e+00 -5.11984083e-02]
[ 7.75561926e+01 7.86595777e+01 2.12745523e+02 0.00000000e+00
0.00000000e+00 6.15390717e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 4.76245602e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
4.75185009e+01 0.00000000e+00]
[-8.61586783e-02 -5.11984083e-02 6.15390717e-02 0.00000000e+00
0.00000000e+00 4.60378799e+01]]
|
mp-1185
|
VRh3
| 4
| 221
| 55.603388
|
Full Formula (V1 Rh3)
Reduced Formula: VRh3
abc : 3.816809 3.816809 3.816809
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 V 0 0 0
1 Rh 0.5 0.5 0
2 Rh 0.5 0 0.5
3 Rh 0 0.5 0.5
|
#\#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_VRh3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.81680891
_cell_length_b 3.81680891
_cell_length_c 3.81680891
_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 221
_chemical_formula_structural VRh3
_chemical_formula_sum 'V1 Rh3'
_cell_volume 55.6033876802
_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
V V1 1 0.000000 0.000000 0.000000 0 . 1
Rh Rh2 1 0.500000 0.500000 0.000000 0 . 1
Rh Rh3 1 0.500000 0.000000 0.500000 0 . 1
Rh Rh4 1 0.000000 0.500000 0.500000 0 . 1
|
V1 Rh3
1.0
3.816809 0.000000 0.000000
0.000000 3.816809 0.000000
0.000000 0.000000 3.816809
V Rh
1 3
direct
0.000000 0.000000 0.000000 V
0.500000 0.500000 0.000000 Rh
0.500000 0.000000 0.500000 Rh
0.000000 0.500000 0.500000 Rh
| 0.329322
| 152.169559
| 157.180844
| 162.19213
| 250.717681
| 250.717681
| 250.717681
| 0.240721
|
[[ 0.00333534 -0.00100288 -0.00100292 0. 0. 0. ]
[-0.00100288 0.0033353 -0.00100291 0. 0. 0. ]
[-0.00100292 -0.00100291 0.00333534 0. 0. 0. ]
[ 0. 0. 0. 0.00516839 0. 0. ]
[ 0. 0. 0. 0. 0.00516838 0. ]
[ 0. 0. 0. 0. 0. 0.00516839]]
|
[[404.38791507 173.87988 173.88176993 0. 0.
0. ]
[173.87988 404.39215951 173.8826805 0. 0.
0. ]
[173.88176993 173.8826805 404.39039044 0. 0.
0. ]
[ 0. 0. 0. 193.4838839 0.
0. ]
[ 0. 0. 0. 0. 193.48407206
0. ]
[ 0. 0. 0. 0. 0.
193.48398002]]
|
[[404.38791507 173.87988 173.88176993 0. 0.
0. ]
[173.87988 404.39215951 173.8826805 0. 0.
0. ]
[173.88176993 173.8826805 404.39039044 0. 0.
0. ]
[ 0. 0. 0. 193.4838839 0.
0. ]
[ 0. 0. 0. 0. 193.48407206
0. ]
[ 0. 0. 0. 0. 0.
193.48398002]]
|
mp-11869
|
HfSnPd
| 12
| 216
| 257.703675
|
Full Formula (Hf4 Sn4 Pd4)
Reduced Formula: HfSnPd
abc : 6.363659 6.363659 6.363659
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- ---- ----
0 Hf 0 0 0
1 Hf 0 0.5 0.5
2 Hf 0.5 0 0.5
3 Hf 0.5 0.5 0
4 Sn 0 0 0.5
5 Sn 0 0.5 0
6 Sn 0.5 0 0
7 Sn 0.5 0.5 0.5
8 Pd 0.25 0.75 0.75
9 Pd 0.25 0.25 0.25
10 Pd 0.75 0.75 0.25
11 Pd 0.75 0.25 0.75
|
#\#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_HfSnPd
_symmetry_space_group_name_H-M F-43m
_cell_length_a 6.36365857
_cell_length_b 6.36365857
_cell_length_c 6.36365857
_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 216
_chemical_formula_structural HfSnPd
_chemical_formula_sum 'Hf4 Sn4 Pd4'
_cell_volume 257.703674517
_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
Hf Hf1 1 0.000000 0.000000 0.000000 0 . 1
Hf Hf2 1 0.000000 0.500000 0.500000 0 . 1
Hf Hf3 1 0.500000 0.000000 0.500000 0 . 1
Hf Hf4 1 0.500000 0.500000 0.000000 0 . 1
Sn Sn5 1 0.000000 0.000000 0.500000 0 . 1
Sn Sn6 1 0.000000 0.500000 0.000000 0 . 1
Sn Sn7 1 0.500000 0.000000 0.000000 0 . 1
Sn Sn8 1 0.500000 0.500000 0.500000 0 . 1
Pd Pd9 1 0.250000 0.750000 0.750000 0 . 1
Pd Pd10 1 0.250000 0.250000 0.250000 0 . 1
Pd Pd11 1 0.750000 0.750000 0.250000 0 . 1
Pd Pd12 1 0.750000 0.250000 0.750000 0 . 1
|
Hf4 Sn4 Pd4
1.0
6.363659 0.000000 0.000000
0.000000 6.363659 0.000000
0.000000 0.000000 6.363659
Hf Sn Pd
4 4 4
direct
0.000000 0.000000 0.000000 Hf
0.000000 0.500000 0.500000 Hf
0.500000 0.000000 0.500000 Hf
0.500000 0.500000 0.000000 Hf
0.000000 0.000000 0.500000 Sn
0.000000 0.500000 0.000000 Sn
0.500000 0.000000 0.000000 Sn
0.500000 0.500000 0.500000 Sn
0.250000 0.750000 0.750000 Pd
0.250000 0.250000 0.250000 Pd
0.750000 0.750000 0.250000 Pd
0.750000 0.250000 0.750000 Pd
| 0.179927
| 56.635775
| 57.654805
| 58.673834
| 122.43383
| 122.433851
| 122.433872
| 0.296492
|
[[ 0.00818562 -0.00273382 -0.00273147 0. 0. 0. ]
[-0.00273382 0.00819471 -0.00273378 0. 0. 0. ]
[-0.00273147 -0.00273378 0.00818548 0. 0. 0. ]
[ 0. 0. 0. 0.01486567 0. 0. ]
[ 0. 0. 0. 0. 0.01486564 0. ]
[ 0. 0. 0. 0. 0. 0.01486561]]
|
[[183.53738552 91.90042905 91.93876212 0. 0.
0. ]
[ 91.90042905 183.3469725 91.90094254 0. 0.
0. ]
[ 91.93876212 91.90094254 183.54022574 0. 0.
0. ]
[ 0. 0. 0. 67.26910188 0.
0. ]
[ 0. 0. 0. 0. 67.26923349
0. ]
[ 0. 0. 0. 0. 0.
67.26935069]]
|
[[183.53738552 91.90042905 91.93876212 0. 0.
0. ]
[ 91.90042905 183.3469725 91.90094254 0. 0.
0. ]
[ 91.93876212 91.90094254 183.54022574 0. 0.
0. ]
[ 0. 0. 0. 67.26910188 0.
0. ]
[ 0. 0. 0. 0. 67.26923349
0. ]
[ 0. 0. 0. 0. 0.
67.26935069]]
|
mp-11870
|
Hg2Rh
| 3
| 123
| 66.941515
|
Full Formula (Hg2 Rh1)
Reduced Formula: Hg2Rh
abc : 4.673195 4.673195 3.065263
angles: 90.000000 90.000000 90.000000
Sites (3)
# SP a b c
--- ---- --- --- ---
0 Hg 0.5 0 0.5
1 Hg 0 0.5 0.5
2 Rh 0 0 0
|
#\#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_Hg2Rh
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 4.67319456
_cell_length_b 4.67319456
_cell_length_c 3.06526347
_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 123
_chemical_formula_structural Hg2Rh
_chemical_formula_sum 'Hg2 Rh1'
_cell_volume 66.9415146223
_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
Hg Hg1 1 0.500000 0.000000 0.500000 0 . 1
Hg Hg2 1 0.000000 0.500000 0.500000 0 . 1
Rh Rh3 1 0.000000 0.000000 0.000000 0 . 1
|
Hg2 Rh1
1.0
4.673195 0.000000 0.000000
0.000000 4.673195 0.000000
0.000000 0.000000 3.065263
Hg Rh
2 1
direct
0.500000 0.000000 0.500000 Hg
0.000000 0.500000 0.500000 Hg
0.000000 0.000000 0.000000 Rh
| 1.161516
| 34.621666
| 38.586608
| 42.55155
| 87.034252
| 87.743421
| 88.45259
| 0.308228
|
[[ 0.00789342 0.00010964 -0.00352334 0. 0. 0. ]
[ 0.00010964 0.00789334 -0.00352332 0. 0. 0. ]
[-0.00352334 -0.00352332 0.009577 0. 0. 0. ]
[ 0. 0. 0. 0.0211326 0. 0. ]
[ 0. 0. 0. 0. 0.02113252 0. ]
[ 0. 0. 0. 0. 0. 0.05908541]]
|
[[156.64713536 28.17483894 67.99517452 0. 0.
0. ]
[ 28.17483894 156.64849971 67.99534291 0. 0.
0. ]
[ 67.99517452 67.99534291 154.44696073 0. 0.
0. ]
[ 0. 0. 0. 47.32025736 0.
0. ]
[ 0. 0. 0. 0. 47.32042653
0. ]
[ 0. 0. 0. 0. 0.
16.92465053]]
|
[[156.64713536 28.17483894 67.99517452 0. 0.
0. ]
[ 28.17483894 156.64849971 67.99534291 0. 0.
0. ]
[ 67.99517452 67.99534291 154.44696073 0. 0.
0. ]
[ 0. 0. 0. 47.32025736 0.
0. ]
[ 0. 0. 0. 0. 47.32042653
0. ]
[ 0. 0. 0. 0. 0.
16.92465053]]
|
mp-1190
|
ZnSe
| 8
| 216
| 189.10097
|
Full Formula (Zn4 Se4)
Reduced Formula: ZnSe
abc : 5.739815 5.739815 5.739815
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- ---- ----
0 Zn 0 0 0
1 Zn 0 0.5 0.5
2 Zn 0.5 0 0.5
3 Zn 0.5 0.5 0
4 Se 0.25 0.25 0.25
5 Se 0.25 0.75 0.75
6 Se 0.75 0.25 0.75
7 Se 0.75 0.75 0.25
|
#\#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_ZnSe
_symmetry_space_group_name_H-M F-43m
_cell_length_a 5.73981532
_cell_length_b 5.73981532
_cell_length_c 5.73981532
_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 216
_chemical_formula_structural ZnSe
_chemical_formula_sum 'Zn4 Se4'
_cell_volume 189.100970299
_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
Zn Zn1 1 0.000000 0.000000 0.000000 0 . 1
Zn Zn2 1 0.000000 0.500000 0.500000 0 . 1
Zn Zn3 1 0.500000 0.000000 0.500000 0 . 1
Zn Zn4 1 0.500000 0.500000 0.000000 0 . 1
Se Se5 1 0.250000 0.250000 0.250000 0 . 1
Se Se6 1 0.250000 0.750000 0.750000 0 . 1
Se Se7 1 0.750000 0.250000 0.750000 0 . 1
Se Se8 1 0.750000 0.750000 0.250000 0 . 1
|
Zn4 Se4
1.0
5.739815 0.000000 0.000000
0.000000 5.739815 0.000000
0.000000 0.000000 5.739815
Zn Se
4 4
direct
0.000000 0.000000 0.000000 Zn
0.000000 0.500000 0.500000 Zn
0.500000 0.000000 0.500000 Zn
0.500000 0.500000 0.000000 Zn
0.250000 0.250000 0.250000 Se
0.250000 0.750000 0.750000 Se
0.750000 0.250000 0.750000 Se
0.750000 0.750000 0.250000 Se
| 0.727084
| 25.663963
| 27.52995
| 29.395937
| 58.261604
| 58.261604
| 58.261604
| 0.295888
|
[[ 0.02099063 -0.00763466 -0.00763464 0. 0. 0. ]
[-0.00763466 0.02099064 -0.00763469 0. 0. 0. ]
[-0.00763464 -0.00763469 0.02099068 0. 0. 0. ]
[ 0. 0. 0. 0.02677479 0. 0. ]
[ 0. 0. 0. 0. 0.02677484 0. ]
[ 0. 0. 0. 0. 0. 0.02677483]]
|
[[81.55103133 46.61694227 46.61682 0. 0. 0. ]
[46.61694227 81.55112088 46.61693351 0. 0. 0. ]
[46.61682 46.61693351 81.55089241 0. 0. 0. ]
[ 0. 0. 0. 37.34856684 0. 0. ]
[ 0. 0. 0. 0. 37.34849126 0. ]
[ 0. 0. 0. 0. 0. 37.34850813]]
|
[[81.55103133 46.61694227 46.61682 0. 0. 0. ]
[46.61694227 81.55112088 46.61693351 0. 0. 0. ]
[46.61682 46.61693351 81.55089241 0. 0. 0. ]
[ 0. 0. 0. 37.34856684 0. 0. ]
[ 0. 0. 0. 0. 37.34849126 0. ]
[ 0. 0. 0. 0. 0. 37.34850813]]
|
mp-1194
|
CdPt
| 2
| 123
| 35.301737
|
Full Formula (Cd1 Pt1)
Reduced Formula: CdPt
abc : 3.006240 3.006240 3.906148
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Cd 0 0 0
1 Pt 0.5 0.5 0.5
|
#\#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_CdPt
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 3.00624025
_cell_length_b 3.00624025
_cell_length_c 3.90614804
_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 123
_chemical_formula_structural CdPt
_chemical_formula_sum 'Cd1 Pt1'
_cell_volume 35.3017365101
_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
Cd Cd1 1 0.000000 0.000000 0.000000 0 . 1
Pt Pt2 1 0.500000 0.500000 0.500000 0 . 1
|
Cd1 Pt1
1.0
3.006240 0.000000 0.000000
0.000000 3.006240 0.000000
0.000000 0.000000 3.906148
Cd Pt
1 1
direct
0.000000 0.000000 0.000000 Cd
0.500000 0.500000 0.500000 Pt
| 0.577775
| 45.444016
| 48.059464
| 50.674912
| 136.64384
| 136.797101
| 136.950363
| 0.342755
|
[[ 0.00799507 -0.00015891 -0.0051766 0. 0. 0. ]
[-0.00015891 0.00799507 -0.00517661 0. 0. 0. ]
[-0.0051766 -0.00517661 0.01235239 0. 0. 0. ]
[ 0. 0. 0. 0.01586376 0. 0. ]
[ 0. 0. 0. 0. 0.01586371 0. ]
[ 0. 0. 0. 0. 0. 0.02649182]]
|
[[204.28418277 81.64492791 119.82627597 0. 0.
0. ]
[ 81.64492791 204.28458867 119.82654747 0. 0.
0. ]
[119.82627597 119.82654747 181.38899014 0. 0.
0. ]
[ 0. 0. 0. 63.03677319 0.
0. ]
[ 0. 0. 0. 0. 63.03695111
0. ]
[ 0. 0. 0. 0. 0.
37.74750013]]
|
[[204.28418277 81.64492791 119.82627597 0. 0.
0. ]
[ 81.64492791 204.28458867 119.82654747 0. 0.
0. ]
[119.82627597 119.82654747 181.38899014 0. 0.
0. ]
[ 0. 0. 0. 63.03677319 0.
0. ]
[ 0. 0. 0. 0. 63.03695111
0. ]
[ 0. 0. 0. 0. 0.
37.74750013]]
|
mp-11957
|
CaSn2Ir
| 16
| 63
| 365.342525
|
Full Formula (Ca4 Sn8 Ir4)
Reduced Formula: CaSn2Ir
abc : 4.356340 10.908047 7.688320
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- --- -------- --------
0 Ca 0 0.067825 0.75
1 Ca 0 0.932175 0.25
2 Ca 0.5 0.567825 0.75
3 Ca 0.5 0.432175 0.25
4 Sn 0.5 0.855269 0.953275
5 Sn 0.5 0.855269 0.546725
6 Sn 0.5 0.144731 0.046725
7 Sn 0.5 0.144731 0.453275
8 Sn 0 0.355269 0.953275
9 Sn 0 0.355269 0.546725
10 Sn 0 0.644731 0.046725
11 Sn 0 0.644731 0.453275
12 Ir 0 0.788013 0.75
13 Ir 0 0.211987 0.25
14 Ir 0.5 0.288013 0.75
15 Ir 0.5 0.711987 0.25
|
#\#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_CaSn2Ir
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 4.35634024
_cell_length_b 10.90804676
_cell_length_c 7.68831985
_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 63
_chemical_formula_structural CaSn2Ir
_chemical_formula_sum 'Ca4 Sn8 Ir4'
_cell_volume 365.342524459
_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
Ca Ca1 1 0.000000 0.067825 0.750000 0 . 1
Ca Ca2 1 0.000000 0.932175 0.250000 0 . 1
Ca Ca3 1 0.500000 0.567825 0.750000 0 . 1
Ca Ca4 1 0.500000 0.432175 0.250000 0 . 1
Sn Sn5 1 0.500000 0.855269 0.953275 0 . 1
Sn Sn6 1 0.500000 0.855269 0.546725 0 . 1
Sn Sn7 1 0.500000 0.144731 0.046725 0 . 1
Sn Sn8 1 0.500000 0.144731 0.453275 0 . 1
Sn Sn9 1 0.000000 0.355269 0.953275 0 . 1
Sn Sn10 1 0.000000 0.355269 0.546725 0 . 1
Sn Sn11 1 0.000000 0.644731 0.046725 0 . 1
Sn Sn12 1 0.000000 0.644731 0.453275 0 . 1
Ir Ir13 1 0.000000 0.788013 0.750000 0 . 1
Ir Ir14 1 0.000000 0.211987 0.250000 0 . 1
Ir Ir15 1 0.500000 0.288013 0.750000 0 . 1
Ir Ir16 1 0.500000 0.711987 0.250000 0 . 1
|
Ca4 Sn8 Ir4
1.0
4.356340 0.000000 0.000000
0.000000 10.908047 0.000000
0.000000 0.000000 7.688320
Ca Sn Ir
4 8 4
direct
0.000000 0.067825 0.750000 Ca
0.000000 0.932175 0.250000 Ca
0.500000 0.567825 0.750000 Ca
0.500000 0.432175 0.250000 Ca
0.500000 0.855269 0.953275 Sn
0.500000 0.855269 0.546725 Sn
0.500000 0.144731 0.046725 Sn
0.500000 0.144731 0.453275 Sn
0.000000 0.355269 0.953275 Sn
0.000000 0.355269 0.546725 Sn
0.000000 0.644731 0.046725 Sn
0.000000 0.644731 0.453275 Sn
0.000000 0.788013 0.750000 Ir
0.000000 0.211987 0.250000 Ir
0.500000 0.288013 0.750000 Ir
0.500000 0.711987 0.250000 Ir
| 0.879203
| 34.813267
| 37.803045
| 40.792823
| 76.138688
| 76.915259
| 77.69183
| 0.288848
|
[[ 0.01782762 -0.00412075 -0.00896296 0. 0. 0. ]
[-0.00412075 0.01039857 -0.00080952 0. 0. 0. ]
[-0.00896296 -0.00080952 0.0126942 0. 0. 0. ]
[ 0. 0. 0. 0.02948148 0. 0. ]
[ 0. 0. 0. 0. 0.01484159 0. ]
[ 0. 0. 0. 0. 0. 0.0262155 ]]
|
[[106.70984387 48.39282492 78.43037162 0. 0.
0. ]
[ 48.39282492 118.59295848 41.7313875 0. 0.
0. ]
[ 78.43037162 41.7313875 136.81449632 0. 0.
0. ]
[ 0. 0. 0. 33.91959891 0.
0. ]
[ 0. 0. 0. 0. 67.378236
0. ]
[ 0. 0. 0. 0. 0.
38.14537419]]
|
[[136.81449632 41.7313875 78.43037162 0. 0.
0. ]
[ 41.7313875 118.59295848 48.39282492 0. 0.
0. ]
[ 78.43037162 48.39282492 106.70984387 0. 0.
0. ]
[ 0. 0. 0. 38.14537419 0.
0. ]
[ 0. 0. 0. 0. 67.378236
0. ]
[ 0. 0. 0. 0. 0.
33.91959891]]
|
mp-11958
|
CaSn2Pd
| 16
| 63
| 381.833377
|
Full Formula (Ca4 Sn8 Pd4)
Reduced Formula: CaSn2Pd
abc : 4.490438 11.272624 7.543279
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- --- -------- --------
0 Ca 0 0.069907 0.75
1 Ca 0 0.930093 0.25
2 Ca 0.5 0.569907 0.75
3 Ca 0.5 0.430093 0.25
4 Sn 0.5 0.858651 0.954931
5 Sn 0.5 0.141349 0.045069
6 Sn 0.5 0.141349 0.454931
7 Sn 0.5 0.858651 0.545069
8 Sn 0 0.358651 0.954931
9 Sn 0 0.641349 0.045069
10 Sn 0 0.641349 0.454931
11 Sn 0 0.358651 0.545069
12 Pd 0 0.796604 0.75
13 Pd 0 0.203396 0.25
14 Pd 0.5 0.296604 0.75
15 Pd 0.5 0.703396 0.25
|
#\#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_CaSn2Pd
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 4.49043796
_cell_length_b 11.27262389
_cell_length_c 7.543279
_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 63
_chemical_formula_structural CaSn2Pd
_chemical_formula_sum 'Ca4 Sn8 Pd4'
_cell_volume 381.833377173
_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
Ca Ca1 1 0.000000 0.069907 0.750000 0 . 1
Ca Ca2 1 0.000000 0.930093 0.250000 0 . 1
Ca Ca3 1 0.500000 0.569907 0.750000 0 . 1
Ca Ca4 1 0.500000 0.430093 0.250000 0 . 1
Sn Sn5 1 0.500000 0.858651 0.954931 0 . 1
Sn Sn6 1 0.500000 0.141349 0.045069 0 . 1
Sn Sn7 1 0.500000 0.141349 0.454931 0 . 1
Sn Sn8 1 0.500000 0.858651 0.545069 0 . 1
Sn Sn9 1 0.000000 0.358651 0.954931 0 . 1
Sn Sn10 1 0.000000 0.641349 0.045069 0 . 1
Sn Sn11 1 0.000000 0.641349 0.454931 0 . 1
Sn Sn12 1 0.000000 0.358651 0.545069 0 . 1
Pd Pd13 1 0.000000 0.796604 0.750000 0 . 1
Pd Pd14 1 0.000000 0.203396 0.250000 0 . 1
Pd Pd15 1 0.500000 0.296604 0.750000 0 . 1
Pd Pd16 1 0.500000 0.703396 0.250000 0 . 1
|
Ca4 Sn8 Pd4
1.0
4.490438 0.000000 0.000000
0.000000 11.272624 0.000000
0.000000 0.000000 7.543279
Ca Sn Pd
4 8 4
direct
0.000000 0.069907 0.750000 Ca
0.000000 0.930093 0.250000 Ca
0.500000 0.569907 0.750000 Ca
0.500000 0.430093 0.250000 Ca
0.500000 0.858651 0.954931 Sn
0.500000 0.141349 0.045069 Sn
0.500000 0.141349 0.454931 Sn
0.500000 0.858651 0.545069 Sn
0.000000 0.358651 0.954931 Sn
0.000000 0.641349 0.045069 Sn
0.000000 0.641349 0.454931 Sn
0.000000 0.358651 0.545069 Sn
0.000000 0.796604 0.750000 Pd
0.000000 0.203396 0.250000 Pd
0.500000 0.296604 0.750000 Pd
0.500000 0.703396 0.250000 Pd
| 1.033552
| 21.300178
| 23.444521
| 25.588864
| 59.213126
| 60.007371
| 60.801616
| 0.327162
|
[[ 0.02349465 -0.00512262 -0.01145361 0. 0. 0. ]
[-0.00512262 0.01382704 -0.00184407 0. 0. 0. ]
[-0.01145361 -0.00184407 0.01640705 0. 0. 0. ]
[ 0. 0. 0. 0.05147178 0. 0. ]
[ 0. 0. 0. 0. 0.02215134 0. ]
[ 0. 0. 0. 0. 0. 0.064918 ]]
|
[[ 80.11378946 37.70436128 60.16447491 0. 0.
0. ]
[ 37.70436128 91.16762601 36.56786197 0. 0.
0. ]
[ 60.16447491 36.56786197 107.05973289 0. 0.
0. ]
[ 0. 0. 0. 19.42812276 0.
0. ]
[ 0. 0. 0. 0. 45.14399609
0. ]
[ 0. 0. 0. 0. 0.
15.40404927]]
|
[[107.05973289 36.56786197 60.16447491 0. 0.
0. ]
[ 36.56786197 91.16762601 37.70436128 0. 0.
0. ]
[ 60.16447491 37.70436128 80.11378946 0. 0.
0. ]
[ 0. 0. 0. 15.40404927 0.
0. ]
[ 0. 0. 0. 0. 45.14399609
0. ]
[ 0. 0. 0. 0. 0.
19.42812276]]
|
mp-11959
|
CaSn2Rh
| 16
| 63
| 365.938685
|
Full Formula (Ca4 Sn8 Rh4)
Reduced Formula: CaSn2Rh
abc : 4.392792 10.954580 7.604522
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- --- -------- -------
0 Ca 0 0.066282 0.75
1 Ca 0 0.933718 0.25
2 Ca 0.5 0.566282 0.75
3 Ca 0.5 0.433718 0.25
4 Sn 0.5 0.854783 0.95302
5 Sn 0.5 0.145217 0.04698
6 Sn 0.5 0.145217 0.45302
7 Sn 0.5 0.854783 0.54698
8 Sn 0 0.354783 0.95302
9 Sn 0 0.645217 0.04698
10 Sn 0 0.645217 0.45302
11 Sn 0 0.354783 0.54698
12 Rh 0 0.78978 0.75
13 Rh 0 0.21022 0.25
14 Rh 0.5 0.28978 0.75
15 Rh 0.5 0.71022 0.25
|
#\#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_CaSn2Rh
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 4.39279213
_cell_length_b 10.95458032
_cell_length_c 7.6045221
_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 63
_chemical_formula_structural CaSn2Rh
_chemical_formula_sum 'Ca4 Sn8 Rh4'
_cell_volume 365.938684903
_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
Ca Ca1 1 0.000000 0.066282 0.750000 0 . 1
Ca Ca2 1 0.000000 0.933718 0.250000 0 . 1
Ca Ca3 1 0.500000 0.566282 0.750000 0 . 1
Ca Ca4 1 0.500000 0.433718 0.250000 0 . 1
Sn Sn5 1 0.500000 0.854783 0.953020 0 . 1
Sn Sn6 1 0.500000 0.145217 0.046980 0 . 1
Sn Sn7 1 0.500000 0.145217 0.453020 0 . 1
Sn Sn8 1 0.500000 0.854783 0.546980 0 . 1
Sn Sn9 1 0.000000 0.354783 0.953020 0 . 1
Sn Sn10 1 0.000000 0.645217 0.046980 0 . 1
Sn Sn11 1 0.000000 0.645217 0.453020 0 . 1
Sn Sn12 1 0.000000 0.354783 0.546980 0 . 1
Rh Rh13 1 0.000000 0.789780 0.750000 0 . 1
Rh Rh14 1 0.000000 0.210220 0.250000 0 . 1
Rh Rh15 1 0.500000 0.289780 0.750000 0 . 1
Rh Rh16 1 0.500000 0.710220 0.250000 0 . 1
|
Ca4 Sn8 Rh4
1.0
4.392792 0.000000 0.000000
0.000000 10.954580 0.000000
0.000000 0.000000 7.604522
Ca Sn Rh
4 8 4
direct
0.000000 0.066282 0.750000 Ca
0.000000 0.933718 0.250000 Ca
0.500000 0.566282 0.750000 Ca
0.500000 0.433718 0.250000 Ca
0.500000 0.854783 0.953020 Sn
0.500000 0.145217 0.046980 Sn
0.500000 0.145217 0.453020 Sn
0.500000 0.854783 0.546980 Sn
0.000000 0.354783 0.953020 Sn
0.000000 0.645217 0.046980 Sn
0.000000 0.645217 0.453020 Sn
0.000000 0.354783 0.546980 Sn
0.000000 0.789780 0.750000 Rh
0.000000 0.210220 0.250000 Rh
0.500000 0.289780 0.750000 Rh
0.500000 0.710220 0.250000 Rh
| 1.123057
| 28.921706
| 32.063772
| 35.205838
| 64.882759
| 66.071842
| 67.260925
| 0.291142
|
[[ 0.02273982 -0.00445131 -0.01234731 0. 0. 0. ]
[-0.00445131 0.01215943 -0.00094919 0. 0. 0. ]
[-0.01234731 -0.00094919 0.0160088 0. 0. 0. ]
[ 0. 0. 0. 0.03490306 0. 0. ]
[ 0. 0. 0. 0. 0.01694881 0. ]
[ 0. 0. 0. 0. 0. 0.0294875 ]]
|
[[ 90.93669173 38.9454399 72.44702625 0. 0.
0. ]
[ 38.9454399 99.30230458 35.92576876 0. 0.
0. ]
[ 72.44702625 35.92576876 120.47285886 0. 0.
0. ]
[ 0. 0. 0. 28.65078184 0.
0. ]
[ 0. 0. 0. 0. 59.00119486
0. ]
[ 0. 0. 0. 0. 0.
33.91267308]]
|
[[120.47285886 35.92576876 72.44702625 0. 0.
0. ]
[ 35.92576876 99.30230458 38.9454399 0. 0.
0. ]
[ 72.44702625 38.9454399 90.93669173 0. 0.
0. ]
[ 0. 0. 0. 33.91267308 0.
0. ]
[ 0. 0. 0. 0. 59.00119486
0. ]
[ 0. 0. 0. 0. 0.
28.65078184]]
|
mp-11977
|
LiSnAu
| 6
| 194
| 120.294737
|
Full Formula (Li2 Sn2 Au2)
Reduced Formula: LiSnAu
abc : 4.757735 4.757735 6.136425
angles: 90.000000 90.000000 119.999991
Sites (6)
# SP a b c
--- ---- -------- -------- ----
0 Li 0 0 0
1 Li 0 0 0.5
2 Sn 0.666667 0.333333 0.25
3 Sn 0.333333 0.666667 0.75
4 Au 0.333333 0.666667 0.25
5 Au 0.666667 0.333333 0.75
|
#\#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_LiSnAu
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 4.7577351
_cell_length_b 4.75773503093
_cell_length_c 6.13642537
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999993527
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural LiSnAu
_chemical_formula_sum 'Li2 Sn2 Au2'
_cell_volume 120.294736771
_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
Li Li1 1 0.000000 0.000000 0.000000 0 . 1
Li Li2 1 0.000000 0.000000 0.500000 0 . 1
Sn Sn3 1 0.666667 0.333333 0.250000 0 . 1
Sn Sn4 1 0.333333 0.666667 0.750000 0 . 1
Au Au5 1 0.333333 0.666667 0.250000 0 . 1
Au Au6 1 0.666667 0.333333 0.750000 0 . 1
|
Li2 Sn2 Au2
1.0
4.757735 0.000000 0.000000
-2.378867 4.120320 0.000000
0.000000 0.000000 6.136425
Li Sn Au
2 2 2
direct
0.000000 0.000000 0.000000 Li
0.000000 0.000000 0.500000 Li
0.666667 0.333333 0.250000 Sn
0.333333 0.666667 0.750000 Sn
0.333333 0.666667 0.250000 Au
0.666667 0.333333 0.750000 Au
| 2.798148
| 12.283235
| 15.640276
| 18.997317
| 59.153577
| 61.079647
| 63.005717
| 0.382037
|
[[ 1.57399188e-02 -9.50569283e-03 -1.69229710e-03 0.00000000e+00
0.00000000e+00 -4.04044920e-05]
[-9.50569283e-03 1.48605066e-02 -1.45679318e-03 0.00000000e+00
0.00000000e+00 1.05538741e-04]
[-1.69229710e-03 -1.45679318e-03 1.16142892e-02 0.00000000e+00
0.00000000e+00 -1.28833710e-04]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.32435493e-01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.32298343e-01 0.00000000e+00]
[-4.04044920e-05 1.05538741e-04 -1.28833710e-04 0.00000000e+00
0.00000000e+00 6.91657203e-02]]
|
[[ 1.10384932e+02 7.30843724e+01 2.52510430e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 7.30843724e+01 1.16518909e+02 2.52631113e+01 0.00000000e+00
0.00000000e+00 -8.80433483e-02]
[ 2.52510430e+01 2.52631113e+01 9.29505558e+01 0.00000000e+00
0.00000000e+00 1.49339637e-01]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 7.55084591e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
7.55867363e+00 0.00000000e+00]
[ 0.00000000e+00 -8.80433483e-02 1.49339637e-01 0.00000000e+00
0.00000000e+00 1.44584417e+01]]
|
[[ 1.10384932e+02 7.30843724e+01 2.52510430e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 7.30843724e+01 1.16518909e+02 2.52631113e+01 0.00000000e+00
0.00000000e+00 -8.80433483e-02]
[ 2.52510430e+01 2.52631113e+01 9.29505558e+01 0.00000000e+00
0.00000000e+00 1.49339637e-01]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 7.55084591e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
7.55867363e+00 0.00000000e+00]
[ 0.00000000e+00 -8.80433483e-02 1.49339637e-01 0.00000000e+00
0.00000000e+00 1.44584417e+01]]
|
mp-12083
|
CrIr3
| 4
| 221
| 55.977504
|
Full Formula (Cr1 Ir3)
Reduced Formula: CrIr3
abc : 3.825350 3.825350 3.825350
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Cr 0 0 0
1 Ir 0 0.5 0.5
2 Ir 0.5 0.5 0
3 Ir 0.5 0 0.5
|
#\#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_CrIr3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.82535
_cell_length_b 3.82535
_cell_length_c 3.82535
_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 221
_chemical_formula_structural CrIr3
_chemical_formula_sum 'Cr1 Ir3'
_cell_volume 55.977504187
_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
Cr Cr1 1 0.000000 0.000000 0.000000 0 . 1
Ir Ir2 1 0.000000 0.500000 0.500000 0 . 1
Ir Ir3 1 0.500000 0.500000 0.000000 0 . 1
Ir Ir4 1 0.500000 0.000000 0.500000 0 . 1
|
Cr1 Ir3
1.0
3.825350 0.000000 0.000000
0.000000 3.825350 0.000000
0.000000 0.000000 3.825350
Cr Ir
1 3
direct
0.000000 0.000000 0.000000 Cr
0.000000 0.500000 0.500000 Ir
0.500000 0.500000 0.000000 Ir
0.500000 0.000000 0.500000 Ir
| 0.279616
| 208.148218
| 213.968385
| 219.788552
| 307.183535
| 307.183535
| 307.183535
| 0.217352
|
[[ 0.0024362 -0.00067554 -0.00067554 0. 0. 0. ]
[-0.00067554 0.0024362 -0.00067554 0. 0. 0. ]
[-0.00067554 -0.00067554 0.00243621 0. 0. 0. ]
[ 0. 0. 0. 0.00385813 0. 0. ]
[ 0. 0. 0. 0. 0.00385813 0. ]
[ 0. 0. 0. 0. 0. 0.00385813]]
|
[[521.42660888 200.06264417 200.06233131 0. 0.
0. ]
[200.06264417 521.4262186 200.06201299 0. 0.
0. ]
[200.06233131 200.06201299 521.42501261 0. 0.
0. ]
[ 0. 0. 0. 259.19314676 0.
0. ]
[ 0. 0. 0. 0. 259.19312595
0. ]
[ 0. 0. 0. 0. 0.
259.19287059]]
|
[[521.42660888 200.06264417 200.06233131 0. 0.
0. ]
[200.06264417 521.4262186 200.06201299 0. 0.
0. ]
[200.06233131 200.06201299 521.42501261 0. 0.
0. ]
[ 0. 0. 0. 259.19314676 0.
0. ]
[ 0. 0. 0. 0. 259.19312595
0. ]
[ 0. 0. 0. 0. 0.
259.19287059]]
|
mp-12086
|
Cu3Pt
| 4
| 221
| 52.02937
|
Full Formula (Cu3 Pt1)
Reduced Formula: Cu3Pt
abc : 3.733214 3.733214 3.733214
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Cu 0 0.5 0.5
1 Cu 0.5 0.5 0
2 Cu 0.5 0 0.5
3 Pt 0 0 0
|
#\#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_Cu3Pt
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.73321375
_cell_length_b 3.73321375
_cell_length_c 3.73321375
_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 221
_chemical_formula_structural Cu3Pt
_chemical_formula_sum 'Cu3 Pt1'
_cell_volume 52.0293703528
_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
Cu Cu1 1 0.000000 0.500000 0.500000 0 . 1
Cu Cu2 1 0.500000 0.500000 0.000000 0 . 1
Cu Cu3 1 0.500000 0.000000 0.500000 0 . 1
Pt Pt4 1 0.000000 0.000000 0.000000 0 . 1
|
Cu3 Pt1
1.0
3.733214 0.000000 0.000000
0.000000 3.733214 0.000000
0.000000 0.000000 3.733214
Cu Pt
3 1
direct
0.000000 0.500000 0.500000 Cu
0.500000 0.500000 0.000000 Cu
0.500000 0.000000 0.500000 Cu
0.000000 0.000000 0.000000 Pt
| 1.516792
| 44.959838
| 51.778816
| 58.597794
| 159.303927
| 159.31264
| 159.321353
| 0.353378
|
[[ 0.01264832 -0.00532337 -0.00532332 0. 0. 0. ]
[-0.00532337 0.01309209 -0.00563063 0. 0. 0. ]
[-0.00532332 -0.00563063 0.01309155 0. 0. 0. ]
[ 0. 0. 0. 0.01257716 0. 0. ]
[ 0. 0. 0. 0. 0.01257705 0. ]
[ 0. 0. 0. 0. 0. 0.01257713]]
|
[[197.93340455 141.21805534 141.22167529 0. 0.
0. ]
[141.21805534 194.47120313 141.06392201 0. 0.
0. ]
[141.22167529 141.06392201 194.48026259 0. 0.
0. ]
[ 0. 0. 0. 79.50923461 0.
0. ]
[ 0. 0. 0. 0. 79.50993222
0. ]
[ 0. 0. 0. 0. 0.
79.50939964]]
|
[[197.93340455 141.21805534 141.22167529 0. 0.
0. ]
[141.21805534 194.47120313 141.06392201 0. 0.
0. ]
[141.22167529 141.06392201 194.48026259 0. 0.
0. ]
[ 0. 0. 0. 79.50923461 0.
0. ]
[ 0. 0. 0. 0. 79.50993222
0. ]
[ 0. 0. 0. 0. 0.
79.50939964]]
|
mp-12104
|
NbSi2
| 9
| 181
| 133.220467
|
Full Formula (Nb3 Si6)
Reduced Formula: NbSi2
abc : 4.819268 4.819268 6.623357
angles: 90.000000 90.000000 120.000003
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Nb 0 0.5 0.333333
1 Nb 0.5 0.5 0.666667
2 Nb 0.5 0 0
3 Si 0.841047 0.682093 0
4 Si 0.158953 0.841047 0.666667
5 Si 0.682093 0.841047 0.333333
6 Si 0.158953 0.317907 0
7 Si 0.841047 0.158953 0.666667
8 Si 0.317907 0.158953 0.333333
|
#\#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_NbSi2
_symmetry_space_group_name_H-M 'P6_422'
_cell_length_a 4.81926815
_cell_length_b 4.81926790521
_cell_length_c 6.62335703
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000001749
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 181
_chemical_formula_structural NbSi2
_chemical_formula_sum 'Nb3 Si6'
_cell_volume 133.220466922
_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
Nb Nb1 1 0.000000 0.500000 0.333333 0 . 1
Nb Nb2 1 0.500000 0.500000 0.666667 0 . 1
Nb Nb3 1 0.500000 0.000000 0.000000 0 . 1
Si Si4 1 0.841047 0.682093 0.000000 0 . 1
Si Si5 1 0.158953 0.841047 0.666667 0 . 1
Si Si6 1 0.682093 0.841047 0.333333 0 . 1
Si Si7 1 0.158953 0.317907 0.000000 0 . 1
Si Si8 1 0.841047 0.158953 0.666667 0 . 1
Si Si9 1 0.317907 0.158953 0.333333 0 . 1
|
Nb3 Si6
1.0
4.819268 0.000000 0.000000
-2.409634 4.173608 0.000000
0.000000 0.000000 6.623357
Nb Si
3 6
direct
0.000000 0.500000 0.333333 Nb
0.500000 0.500000 0.666667 Nb
0.500000 0.000000 0.000000 Nb
0.841047 0.682093 0.000000 Si
0.158953 0.841047 0.666667 Si
0.682093 0.841047 0.333333 Si
0.158953 0.317907 0.000000 Si
0.841047 0.158953 0.666667 Si
0.317907 0.158953 0.333333 Si
| 0.052886
| 139.791681
| 140.355595
| 140.919508
| 173.489378
| 174.577734
| 175.66609
| 0.182974
|
[[ 3.08489103e-03 -5.15840065e-04 -4.58111633e-04 0.00000000e+00
0.00000000e+00 -1.18242989e-07]
[-5.15840065e-04 3.08938077e-03 -4.57441489e-04 0.00000000e+00
0.00000000e+00 -1.18070018e-07]
[-4.58111633e-04 -4.57441489e-04 2.45255623e-03 0.00000000e+00
0.00000000e+00 6.33028192e-07]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 7.51478110e-03
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
7.53199411e-03 0.00000000e+00]
[-1.18242989e-07 -1.18070018e-07 6.33028192e-07 0.00000000e+00
0.00000000e+00 7.30977058e-03]]
|
[[ 3.47346588e+02 6.95240325e+01 7.78480377e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 6.95240325e+01 3.46798533e+02 7.76699033e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 7.78480377e+01 7.76699033e+01 4.36765746e+02 0.00000000e+00
0.00000000e+00 -3.53102133e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.33071075e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.32766965e+02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 -3.53102133e-02 0.00000000e+00
0.00000000e+00 1.36803202e+02]]
|
[[ 3.47346588e+02 6.95240325e+01 7.78480377e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 6.95240325e+01 3.46798533e+02 7.76699033e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 7.78480377e+01 7.76699033e+01 4.36765746e+02 0.00000000e+00
0.00000000e+00 -3.53102133e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.33071075e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.32766965e+02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 -3.53102133e-02 0.00000000e+00
0.00000000e+00 1.36803202e+02]]
|
mp-12107
|
TiPt3
| 4
| 221
| 61.740914
|
Full Formula (Ti1 Pt3)
Reduced Formula: TiPt3
abc : 3.952371 3.952371 3.952371
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Ti 0 0 0
1 Pt 0.5 0.5 0
2 Pt 0.5 0 0.5
3 Pt 0 0.5 0.5
|
#\#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_TiPt3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.95237082
_cell_length_b 3.95237082
_cell_length_c 3.95237082
_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 221
_chemical_formula_structural TiPt3
_chemical_formula_sum 'Ti1 Pt3'
_cell_volume 61.7409137768
_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
Ti Ti1 1 0.000000 0.000000 0.000000 0 . 1
Pt Pt2 1 0.500000 0.500000 0.000000 0 . 1
Pt Pt3 1 0.500000 0.000000 0.500000 0 . 1
Pt Pt4 1 0.000000 0.500000 0.500000 0 . 1
|
Ti1 Pt3
1.0
3.952371 0.000000 0.000000
0.000000 3.952371 0.000000
0.000000 0.000000 3.952371
Ti Pt
1 3
direct
0.000000 0.000000 0.000000 Ti
0.500000 0.500000 0.000000 Pt
0.500000 0.000000 0.500000 Pt
0.000000 0.500000 0.500000 Pt
| 0.317293
| 109.802947
| 113.286918
| 116.770888
| 237.057095
| 237.057095
| 237.057095
| 0.293888
|
[[ 0.00445909 -0.00152647 -0.00152649 0. 0. 0. ]
[-0.00152647 0.00445909 -0.00152649 0. 0. 0. ]
[-0.00152649 -0.00152649 0.00445911 0. 0. 0. ]
[ 0. 0. 0. 0.00719793 0. 0. ]
[ 0. 0. 0. 0. 0.00719793 0. ]
[ 0. 0. 0. 0. 0. 0.00719794]]
|
[[348.43639849 181.36746327 181.36796521 0. 0.
0. ]
[181.36746327 348.43578736 181.36762708 0. 0.
0. ]
[181.36796521 181.36762708 348.43556194 0. 0.
0. ]
[ 0. 0. 0. 138.92874207 0.
0. ]
[ 0. 0. 0. 0. 138.92877198
0. ]
[ 0. 0. 0. 0. 0.
138.92869704]]
|
[[348.43639849 181.36746327 181.36796521 0. 0.
0. ]
[181.36746327 348.43578736 181.36762708 0. 0.
0. ]
[181.36796521 181.36762708 348.43556194 0. 0.
0. ]
[ 0. 0. 0. 138.92874207 0.
0. ]
[ 0. 0. 0. 0. 138.92877198
0. ]
[ 0. 0. 0. 0. 0.
138.92869704]]
|
mp-12108
|
VPt2
| 6
| 71
| 88.63305
|
Full Formula (V2 Pt4)
Reduced Formula: VPt2
abc : 2.749738 3.821815 8.434021
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- --- --------
0 V 0 0 0
1 V 0.5 0.5 0.5
2 Pt 0.5 0.5 0.160373
3 Pt 0.5 0.5 0.839627
4 Pt 0 0 0.660373
5 Pt 0 0 0.339627
|
#\#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_VPt2
_symmetry_space_group_name_H-M Immm
_cell_length_a 2.749738
_cell_length_b 3.82181515
_cell_length_c 8.43402149
_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 71
_chemical_formula_structural VPt2
_chemical_formula_sum 'V2 Pt4'
_cell_volume 88.6330504242
_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 0.000000 0.000000 0.000000 0 . 1
V V2 1 0.500000 0.500000 0.500000 0 . 1
Pt Pt3 1 0.500000 0.500000 0.160373 0 . 1
Pt Pt4 1 0.500000 0.500000 0.839627 0 . 1
Pt Pt5 1 0.000000 0.000000 0.660373 0 . 1
Pt Pt6 1 0.000000 0.000000 0.339627 0 . 1
|
V2 Pt4
1.0
2.749738 0.000000 0.000000
0.000000 3.821815 0.000000
0.000000 0.000000 8.434021
V Pt
2 4
direct
0.000000 0.000000 0.000000 V
0.500000 0.500000 0.500000 V
0.500000 0.500000 0.160373 Pt
0.500000 0.500000 0.839627 Pt
0.000000 0.000000 0.660373 Pt
0.000000 0.000000 0.339627 Pt
| 0.719687
| 106.481429
| 114.116956
| 121.752484
| 246.043091
| 246.364335
| 246.685578
| 0.299375
|
[[ 5.25892940e-03 -2.54029541e-03 -1.55285231e-03 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[-2.54029541e-03 4.06723743e-03 1.73050851e-05 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[-1.55285231e-03 1.73050851e-05 2.88984715e-03 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.22338897e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
6.53741642e-03 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 6.46276352e-03]]
|
[[350.94406976 218.39415088 187.27114337 0. 0.
0. ]
[218.39415088 381.78110657 115.06736856 0. 0.
0. ]
[187.27114337 115.06736856 445.97970366 0. 0.
0. ]
[ 0. 0. 0. 81.74015197 0.
0. ]
[ 0. 0. 0. 0. 152.96562674
0. ]
[ 0. 0. 0. 0. 0.
154.73256865]]
|
[[445.97970366 187.27114337 115.06736856 0. 0.
0. ]
[187.27114337 350.94406976 218.39415088 0. 0.
0. ]
[115.06736856 218.39415088 381.78110657 0. 0.
0. ]
[ 0. 0. 0. 154.73256865 0.
0. ]
[ 0. 0. 0. 0. 81.74015197
0. ]
[ 0. 0. 0. 0. 0.
152.96562674]]
|
mp-1211
|
ScCd
| 2
| 221
| 44.637115
|
Full Formula (Sc1 Cd1)
Reduced Formula: ScCd
abc : 3.547306 3.547306 3.547306
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Sc 0.5 0.5 0.5
1 Cd 0 0 0
|
#\#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_ScCd
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.54730642
_cell_length_b 3.54730642
_cell_length_c 3.54730642
_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 221
_chemical_formula_structural ScCd
_chemical_formula_sum 'Sc1 Cd1'
_cell_volume 44.6371147243
_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
Sc Sc1 1 0.500000 0.500000 0.500000 0 . 1
Cd Cd2 1 0.000000 0.000000 0.000000 0 . 1
|
Sc1 Cd1
1.0
3.547306 0.000000 0.000000
0.000000 3.547306 0.000000
0.000000 0.000000 3.547306
Sc Cd
1 1
direct
0.500000 0.500000 0.500000 Sc
0.000000 0.000000 0.000000 Cd
| 3.609893
| 22.306261
| 30.358582
| 38.410903
| 67.041581
| 67.041581
| 67.041581
| 0.303278
|
[[ 0.030121 -0.01257451 -0.01257447 0. 0. 0. ]
[-0.01257451 0.03012095 -0.01257446 0. 0. 0. ]
[-0.01257447 -0.01257446 0.03012106 0. 0. 0. ]
[ 0. 0. 0. 0.01779016 0. 0. ]
[ 0. 0. 0. 0. 0.01779011 0. ]
[ 0. 0. 0. 0. 0. 0.01779012]]
|
[[82.65608633 59.23447846 59.2342632 0. 0. 0. ]
[59.23447846 82.65623869 59.23431873 0. 0. 0. ]
[59.2342632 59.23431873 82.65578164 0. 0. 0. ]
[ 0. 0. 0. 56.21085185 0. 0. ]
[ 0. 0. 0. 0. 56.21100119 0. ]
[ 0. 0. 0. 0. 0. 56.21098224]]
|
[[82.65608633 59.23447846 59.2342632 0. 0. 0. ]
[59.23447846 82.65623869 59.23431873 0. 0. 0. ]
[59.2342632 59.23431873 82.65578164 0. 0. 0. ]
[ 0. 0. 0. 56.21085185 0. 0. ]
[ 0. 0. 0. 0. 56.21100119 0. ]
[ 0. 0. 0. 0. 0. 56.21098224]]
|
mp-12137
|
Ca(ZnSi)2
| 10
| 139
| 183.826593
|
Full Formula (Ca2 Zn4 Si4)
Reduced Formula: Ca(ZnSi)2
abc : 4.243852 4.243852 10.206758
angles: 90.000000 90.000000 90.000000
Sites (10)
# SP a b c
--- ---- --- --- --------
0 Ca 0 0 0
1 Ca 0.5 0.5 0.5
2 Zn 0 0.5 0.75
3 Zn 0.5 0 0.75
4 Zn 0.5 0 0.25
5 Zn 0 0.5 0.25
6 Si 0.5 0.5 0.115226
7 Si 0.5 0.5 0.884774
8 Si 0 0 0.615226
9 Si 0 0 0.384774
|
#\#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_Ca(ZnSi)2
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 4.2438523
_cell_length_b 4.2438523
_cell_length_c 10.20675798
_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 139
_chemical_formula_structural Ca(ZnSi)2
_chemical_formula_sum 'Ca2 Zn4 Si4'
_cell_volume 183.826593039
_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
Zn Zn3 1 0.000000 0.500000 0.750000 0 . 1
Zn Zn4 1 0.500000 0.000000 0.750000 0 . 1
Zn Zn5 1 0.500000 0.000000 0.250000 0 . 1
Zn Zn6 1 0.000000 0.500000 0.250000 0 . 1
Si Si7 1 0.500000 0.500000 0.115226 0 . 1
Si Si8 1 0.500000 0.500000 0.884774 0 . 1
Si Si9 1 0.000000 0.000000 0.615226 0 . 1
Si Si10 1 0.000000 0.000000 0.384774 0 . 1
|
Ca2 Zn4 Si4
1.0
4.243852 0.000000 0.000000
0.000000 4.243852 0.000000
0.000000 0.000000 10.206758
Ca Zn Si
2 4 4
direct
0.000000 0.000000 0.000000 Ca
0.500000 0.500000 0.500000 Ca
0.000000 0.500000 0.750000 Zn
0.500000 0.000000 0.750000 Zn
0.500000 0.000000 0.250000 Zn
0.000000 0.500000 0.250000 Zn
0.500000 0.500000 0.115226 Si
0.500000 0.500000 0.884774 Si
0.000000 0.000000 0.615226 Si
0.000000 0.000000 0.384774 Si
| 0.358092
| 34.840377
| 36.055517
| 37.270657
| 69.700428
| 70.025184
| 70.34994
| 0.280266
|
[[ 0.0106474 -0.00341687 -0.00197305 0. 0. 0. ]
[-0.00341687 0.0106475 -0.00197307 0. 0. 0. ]
[-0.00197305 -0.00197307 0.00777819 0. 0. 0. ]
[ 0. 0. 0. 0.02537517 0. 0. ]
[ 0. 0. 0. 0. 0.02537351 0. ]
[ 0. 0. 0. 0. 0. 0.04418152]]
|
[[115.8136049 44.71120331 40.71952819 0. 0.
0. ]
[ 44.71120331 115.81262397 40.7194756 0. 0.
0. ]
[ 40.71952819 40.7194756 149.22281433 0. 0.
0. ]
[ 0. 0. 0. 39.40860079 0.
0. ]
[ 0. 0. 0. 0. 39.41117527
0. ]
[ 0. 0. 0. 0. 0.
22.63389812]]
|
[[115.8136049 44.71120331 40.71952819 0. 0.
0. ]
[ 44.71120331 115.81262397 40.7194756 0. 0.
0. ]
[ 40.71952819 40.7194756 149.22281433 0. 0.
0. ]
[ 0. 0. 0. 39.40860079 0.
0. ]
[ 0. 0. 0. 0. 39.41117527
0. ]
[ 0. 0. 0. 0. 0.
22.63389812]]
|
mp-12177
|
Te2O5
| 14
| 4
| 209.931976
|
Full Formula (Te4 O10)
Reduced Formula: Te2O5
abc : 5.510033 4.792554 8.150927
angles: 90.000000 102.753923 90.000000
Sites (14)
# SP a b c
--- ---- -------- -------- --------
0 Te 0.870332 0.113835 0.627408
1 Te 0.129668 0.613835 0.372592
2 Te 0.743561 0.508826 0.989898
3 Te 0.256439 0.008826 0.010102
4 O 0.120641 0.956937 0.488103
5 O 0.879359 0.456937 0.511897
6 O 0.327326 0.828431 0.221748
7 O 0.672674 0.328431 0.778252
8 O 0.175153 0.199928 0.791943
9 O 0.824847 0.699928 0.208057
10 O 0.034107 0.274142 0.097831
11 O 0.965893 0.774142 0.902169
12 O 0.530032 0.26639 0.093085
13 O 0.469968 0.76639 0.906915
|
#\#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_Te2O5
_symmetry_space_group_name_H-M 'P2_1'
_cell_length_a 5.51003280595
_cell_length_b 4.79255425
_cell_length_c 8.15092744656
_cell_angle_alpha 90.0
_cell_angle_beta 102.753920769
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 4
_chemical_formula_structural Te2O5
_chemical_formula_sum 'Te4 O10'
_cell_volume 209.931975547
_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
Te Te1 1 0.870332 0.113835 0.627408 0 . 1
Te Te2 1 0.129668 0.613835 0.372592 0 . 1
Te Te3 1 0.743561 0.508826 0.989898 0 . 1
Te Te4 1 0.256439 0.008826 0.010102 0 . 1
O O5 1 0.120641 0.956937 0.488103 0 . 1
O O6 1 0.879359 0.456937 0.511897 0 . 1
O O7 1 0.327326 0.828431 0.221748 0 . 1
O O8 1 0.672674 0.328431 0.778252 0 . 1
O O9 1 0.175153 0.199928 0.791943 0 . 1
O O10 1 0.824847 0.699928 0.208057 0 . 1
O O11 1 0.034107 0.274142 0.097831 0 . 1
O O12 1 0.965893 0.774142 0.902169 0 . 1
O O13 1 0.530032 0.266390 0.093085 0 . 1
O O14 1 0.469968 0.766390 0.906915 0 . 1
|
Te4 O10
1.0
5.373193 0.000000 -1.220354
0.000000 4.792554 0.000000
0.005970 0.000000 8.150925
Te O
4 10
direct
0.870332 0.113835 0.627408 Te
0.129668 0.613835 0.372592 Te
0.743561 0.508826 0.989898 Te
0.256439 0.008826 0.010102 Te
0.120641 0.956937 0.488103 O
0.879359 0.456937 0.511897 O
0.327326 0.828431 0.221748 O
0.672674 0.328431 0.778252 O
0.175153 0.199928 0.791943 O
0.824847 0.699928 0.208057 O
0.034107 0.274142 0.097831 O
0.965893 0.774142 0.902169 O
0.530032 0.266390 0.093085 O
0.469968 0.766390 0.906915 O
| 2.915
| 30.938
| 38.512
| 46.087
| 36.252
| 44.713
| 53.174
| 0.165
|
[[ 1.72321256e-02 -6.44206219e-04 6.01544480e-05 -1.87277890e-08
-1.02958952e-02 2.15395889e-08]
[-6.44206219e-04 1.16909236e-02 -4.02392253e-03 2.01516929e-08
-2.28854175e-03 -2.31772785e-08]
[ 6.01544480e-05 -4.02392253e-03 7.87734022e-03 -4.77466085e-08
-2.20538910e-03 5.49153089e-08]
[-1.87277890e-08 2.01516929e-08 -4.77466085e-08 1.11010249e-02
8.81249977e-08 -5.21922405e-03]
[-1.02958952e-02 -2.28854175e-03 -2.20538910e-03 8.81249977e-08
5.60621401e-02 -1.01356130e-07]
[ 2.15395889e-08 -2.31772785e-08 5.49153089e-08 -5.21922405e-03
-1.01356130e-07 3.92387911e-02]]
|
[[ 6.59581954e+01 8.72401878e+00 7.52666067e+00 2.39172612e-05
1.27655342e+01 -5.43206354e-06]
[ 8.72401878e+00 1.07254000e+02 5.70234812e+01 0.00000000e+00
8.22365688e+00 0.00000000e+00]
[ 7.52666067e+00 5.70234812e+01 1.58805483e+02 4.63665364e-04
9.95720476e+00 -1.05307196e-04]
[ 2.39172612e-05 0.00000000e+00 4.63665364e-04 9.60909593e+01
-1.05307196e-04 1.27812359e+01]
[ 1.27655342e+01 8.22365688e+00 9.95720476e+00 -1.05307196e-04
2.09091607e+01 2.39172612e-05]
[-5.43206354e-06 0.00000000e+00 -1.05307196e-04 1.27812359e+01
2.39172612e-05 2.71850407e+01]]
|
[[ 1.39649e+02 5.11020e+01 1.23135e+01 0.00000e+00 -3.16720e+01
5.00000e-04]
[ 5.11020e+01 1.07254e+02 1.46455e+01 0.00000e+00 -1.78485e+01
0.00000e+00]
[ 1.23135e+01 1.46455e+01 7.55410e+01 0.00000e+00 -8.87450e+00
0.00000e+00]
[ 0.00000e+00 0.00000e+00 0.00000e+00 3.60860e+01 0.00000e+00
-2.64095e+01]
[-3.16720e+01 -1.78485e+01 -8.87450e+00 0.00000e+00 2.56960e+01
0.00000e+00]
[ 5.00000e-04 0.00000e+00 0.00000e+00 -2.64095e+01 0.00000e+00
8.71900e+01]]
|
mp-122
|
Ba
| 2
| 229
| 127.431561
|
Full Formula (Ba2)
Reduced Formula: Ba
abc : 5.032213 5.032213 5.032213
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Ba 0 0 0
1 Ba 0.5 0.5 0.5
|
#\#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_Ba
_symmetry_space_group_name_H-M Im-3m
_cell_length_a 5.03221283
_cell_length_b 5.03221283
_cell_length_c 5.03221283
_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 229
_chemical_formula_structural Ba
_chemical_formula_sum Ba2
_cell_volume 127.431560672
_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
Ba Ba1 1 0.000000 0.000000 0.000000 0 . 1
Ba Ba2 1 0.500000 0.500000 0.500000 0 . 1
|
Ba2
1.0
5.032213 0.000000 0.000000
0.000000 5.032213 0.000000
0.000000 0.000000 5.032213
Ba
2
direct
0.000000 0.000000 0.000000 Ba
0.500000 0.500000 0.500000 Ba
| 3.05147
| 4.381892
| 5.719013
| 7.056135
| 8.856823
| 8.856823
| 8.856823
| 0.234325
|
[[ 0.15363004 -0.05799762 -0.05799677 0. 0. 0. ]
[-0.05799762 0.15363123 -0.05799802 0. 0. 0. ]
[-0.05799677 -0.05799802 0.15363084 0. 0. 0. ]
[ 0. 0. 0. 0.09818245 0. 0. ]
[ 0. 0. 0. 0. 0.09818235 0. ]
[ 0. 0. 0. 0. 0. 0.09818211]]
|
[[12.00702495 7.28174678 7.28171157 0. 0. 0. ]
[ 7.28174678 12.00700242 7.28174153 0. 0. 0. ]
[ 7.28171157 7.28174153 12.00697894 0. 0. 0. ]
[ 0. 0. 0. 10.18511959 0. 0. ]
[ 0. 0. 0. 0. 10.18513007 0. ]
[ 0. 0. 0. 0. 0. 10.18515467]]
|
[[12.00702495 7.28174678 7.28171157 0. 0. 0. ]
[ 7.28174678 12.00700242 7.28174153 0. 0. 0. ]
[ 7.28171157 7.28174153 12.00697894 0. 0. 0. ]
[ 0. 0. 0. 10.18511959 0. 0. ]
[ 0. 0. 0. 0. 10.18513007 0. ]
[ 0. 0. 0. 0. 0. 10.18515467]]
|
mp-1220
|
Be5Au
| 24
| 216
| 229.445421
|
Full Formula (Be20 Au4)
Reduced Formula: Be5Au
abc : 6.121997 6.121997 6.121997
angles: 90.000000 90.000000 90.000000
Sites (24)
# SP a b c
--- ---- -------- -------- --------
0 Be 0.124639 0.624639 0.875361
1 Be 0.75 0.25 0.25
2 Be 0.124639 0.875361 0.624639
3 Be 0.375361 0.624639 0.624639
4 Be 0.375361 0.875361 0.875361
5 Be 0.124639 0.124639 0.375361
6 Be 0.75 0.75 0.75
7 Be 0.124639 0.375361 0.124639
8 Be 0.375361 0.124639 0.124639
9 Be 0.375361 0.375361 0.375361
10 Be 0.624639 0.624639 0.375361
11 Be 0.25 0.25 0.75
12 Be 0.624639 0.875361 0.124639
13 Be 0.875361 0.624639 0.124639
14 Be 0.875361 0.875361 0.375361
15 Be 0.624639 0.124639 0.875361
16 Be 0.25 0.75 0.25
17 Be 0.624639 0.375361 0.624639
18 Be 0.875361 0.124639 0.624639
19 Be 0.875361 0.375361 0.875361
20 Au 0 0 0
21 Au 0 0.5 0.5
22 Au 0.5 0 0.5
23 Au 0.5 0.5 0
|
#\#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_Be5Au
_symmetry_space_group_name_H-M F-43m
_cell_length_a 6.12199727
_cell_length_b 6.12199727
_cell_length_c 6.12199727
_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 216
_chemical_formula_structural Be5Au
_chemical_formula_sum 'Be20 Au4'
_cell_volume 229.445420896
_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
Be Be1 1 0.124639 0.624639 0.875361 0 . 1
Be Be2 1 0.750000 0.250000 0.250000 0 . 1
Be Be3 1 0.124639 0.875361 0.624639 0 . 1
Be Be4 1 0.375361 0.624639 0.624639 0 . 1
Be Be5 1 0.375361 0.875361 0.875361 0 . 1
Be Be6 1 0.124639 0.124639 0.375361 0 . 1
Be Be7 1 0.750000 0.750000 0.750000 0 . 1
Be Be8 1 0.124639 0.375361 0.124639 0 . 1
Be Be9 1 0.375361 0.124639 0.124639 0 . 1
Be Be10 1 0.375361 0.375361 0.375361 0 . 1
Be Be11 1 0.624639 0.624639 0.375361 0 . 1
Be Be12 1 0.250000 0.250000 0.750000 0 . 1
Be Be13 1 0.624639 0.875361 0.124639 0 . 1
Be Be14 1 0.875361 0.624639 0.124639 0 . 1
Be Be15 1 0.875361 0.875361 0.375361 0 . 1
Be Be16 1 0.624639 0.124639 0.875361 0 . 1
Be Be17 1 0.250000 0.750000 0.250000 0 . 1
Be Be18 1 0.624639 0.375361 0.624639 0 . 1
Be Be19 1 0.875361 0.124639 0.624639 0 . 1
Be Be20 1 0.875361 0.375361 0.875361 0 . 1
Au Au21 1 0.000000 0.000000 0.000000 0 . 1
Au Au22 1 0.000000 0.500000 0.500000 0 . 1
Au Au23 1 0.500000 0.000000 0.500000 0 . 1
Au Au24 1 0.500000 0.500000 0.000000 0 . 1
|
Be20 Au4
1.0
6.121997 0.000000 0.000000
0.000000 6.121997 0.000000
0.000000 0.000000 6.121997
Be Au
20 4
direct
0.124639 0.624639 0.875361 Be
0.750000 0.250000 0.250000 Be
0.124639 0.875361 0.624639 Be
0.375361 0.624639 0.624639 Be
0.375361 0.875361 0.875361 Be
0.124639 0.124639 0.375361 Be
0.750000 0.750000 0.750000 Be
0.124639 0.375361 0.124639 Be
0.375361 0.124639 0.124639 Be
0.375361 0.375361 0.375361 Be
0.624639 0.624639 0.375361 Be
0.250000 0.250000 0.750000 Be
0.624639 0.875361 0.124639 Be
0.875361 0.624639 0.124639 Be
0.875361 0.875361 0.375361 Be
0.624639 0.124639 0.875361 Be
0.250000 0.750000 0.250000 Be
0.624639 0.375361 0.624639 Be
0.875361 0.124639 0.624639 Be
0.875361 0.375361 0.875361 Be
0.000000 0.000000 0.000000 Au
0.000000 0.500000 0.500000 Au
0.500000 0.000000 0.500000 Au
0.500000 0.500000 0.000000 Au
| 0.024432
| 119.557578
| 119.84968
| 120.141781
| 137.578071
| 137.578071
| 137.578071
| 0.162448
|
[[ 0.00336091 -0.00046902 -0.00046904 0. 0. 0. ]
[-0.00046902 0.00336096 -0.00046904 0. 0. 0. ]
[-0.00046904 -0.00046904 0.00336092 0. 0. 0. ]
[ 0. 0. 0. 0.00883368 0. 0. ]
[ 0. 0. 0. 0. 0.00883362 0. ]
[ 0. 0. 0. 0. 0. 0.00883369]]
|
[[311.64553331 50.54409914 50.54573488 0. 0.
0. ]
[ 50.54409914 311.64099966 50.54535889 0. 0.
0. ]
[ 50.54573488 50.54535889 311.64571725 0. 0.
0. ]
[ 0. 0. 0. 113.20312959 0.
0. ]
[ 0. 0. 0. 0. 113.20382505
0. ]
[ 0. 0. 0. 0. 0.
113.20293095]]
|
[[311.64553331 50.54409914 50.54573488 0. 0.
0. ]
[ 50.54409914 311.64099966 50.54535889 0. 0.
0. ]
[ 50.54573488 50.54535889 311.64571725 0. 0.
0. ]
[ 0. 0. 0. 113.20312959 0.
0. ]
[ 0. 0. 0. 0. 113.20382505
0. ]
[ 0. 0. 0. 0. 0.
113.20293095]]
|
mp-1222
|
CrSi2
| 9
| 180
| 107.074577
|
Full Formula (Cr3 Si6)
Reduced Formula: CrSi2
abc : 4.407431 4.407431 6.364799
angles: 90.000000 90.000000 119.999996
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Cr 0.5 0 0.5
1 Cr 0 0.5 0.166667
2 Cr 0.5 0.5 0.833333
3 Si 0.166164 0.833836 0.833333
4 Si 0.332326 0.166164 0.166667
5 Si 0.833836 0.667674 0.5
6 Si 0.833836 0.166164 0.833333
7 Si 0.667674 0.833836 0.166667
8 Si 0.166164 0.332326 0.5
|
#\#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_CrSi2
_symmetry_space_group_name_H-M 'P6_222'
_cell_length_a 4.40743078
_cell_length_b 4.40743087448
_cell_length_c 6.36479945
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999999291
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 180
_chemical_formula_structural CrSi2
_chemical_formula_sum 'Cr3 Si6'
_cell_volume 107.074577307
_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
Cr Cr1 1 0.500000 0.000000 0.500000 0 . 1
Cr Cr2 1 0.000000 0.500000 0.166667 0 . 1
Cr Cr3 1 0.500000 0.500000 0.833333 0 . 1
Si Si4 1 0.166164 0.833836 0.833333 0 . 1
Si Si5 1 0.332326 0.166164 0.166667 0 . 1
Si Si6 1 0.833836 0.667674 0.500000 0 . 1
Si Si7 1 0.833836 0.166164 0.833333 0 . 1
Si Si8 1 0.667674 0.833836 0.166667 0 . 1
Si Si9 1 0.166164 0.332326 0.500000 0 . 1
|
Cr3 Si6
1.0
4.407431 0.000000 0.000000
-2.203715 3.816947 0.000000
0.000000 0.000000 6.364799
Cr Si
3 6
direct
0.500000 0.000000 0.500000 Cr
0.000000 0.500000 0.166667 Cr
0.500000 0.500000 0.833333 Cr
0.166164 0.833836 0.833333 Si
0.332326 0.166164 0.166667 Si
0.833836 0.667674 0.500000 Si
0.833836 0.166164 0.833333 Si
0.667674 0.833836 0.166667 Si
0.166164 0.332326 0.500000 Si
| 0.022481
| 155.990897
| 156.30849
| 156.626083
| 195.328388
| 195.535564
| 195.742741
| 0.184402
|
[[ 2.68657774e-03 -2.85750412e-04 -6.09786954e-04 0.00000000e+00
0.00000000e+00 -1.87170835e-06]
[-2.85750412e-04 2.68047104e-03 -6.14686129e-04 0.00000000e+00
0.00000000e+00 -1.80488221e-06]
[-6.09786954e-04 -6.14686129e-04 2.77298175e-03 0.00000000e+00
0.00000000e+00 -1.57612662e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 6.60524715e-03
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
6.59832033e-03 0.00000000e+00]
[-1.87170835e-06 -1.80488221e-06 -1.57612662e-06 0.00000000e+00
0.00000000e+00 5.98257952e-03]]
|
[[4.02763892e+02 6.66345138e+01 1.03339934e+02 0.00000000e+00
0.00000000e+00 1.73336737e-01]
[6.66345138e+01 4.04073081e+02 1.04223998e+02 0.00000000e+00
0.00000000e+00 1.70210008e-01]
[1.03339934e+02 1.04223998e+02 4.06450803e+02 0.00000000e+00
0.00000000e+00 1.70854760e-01]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 1.51394789e+02
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.51553721e+02 0.00000000e+00]
[1.73336737e-01 1.70210008e-01 1.70854760e-01 0.00000000e+00
0.00000000e+00 1.67152129e+02]]
|
[[4.02763892e+02 6.66345138e+01 1.03339934e+02 0.00000000e+00
0.00000000e+00 1.73336737e-01]
[6.66345138e+01 4.04073081e+02 1.04223998e+02 0.00000000e+00
0.00000000e+00 1.70210008e-01]
[1.03339934e+02 1.04223998e+02 4.06450803e+02 0.00000000e+00
0.00000000e+00 1.70854760e-01]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 1.51394789e+02
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.51553721e+02 0.00000000e+00]
[1.73336737e-01 1.70210008e-01 1.70854760e-01 0.00000000e+00
0.00000000e+00 1.67152129e+02]]
|
mp-1224
|
HgO
| 8
| 62
| 146.183553
|
Full Formula (Hg4 O4)
Reduced Formula: HgO
abc : 5.806399 6.738964 3.735928
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- -------- --------
0 Hg 0.75 0.383993 0.743091
1 Hg 0.25 0.116007 0.243091
2 Hg 0.25 0.616007 0.256909
3 Hg 0.75 0.883993 0.756909
4 O 0.75 0.136945 0.068517
5 O 0.25 0.363055 0.568517
6 O 0.25 0.863055 0.931483
7 O 0.75 0.636945 0.431483
|
#\#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_HgO
_symmetry_space_group_name_H-M Pmnb
_cell_length_a 5.8063992
_cell_length_b 6.73896363
_cell_length_c 3.7359281
_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 62
_chemical_formula_structural HgO
_chemical_formula_sum 'Hg4 O4'
_cell_volume 146.183552897
_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
Hg Hg1 1 0.750000 0.383993 0.743091 0 . 1
Hg Hg2 1 0.250000 0.116007 0.243091 0 . 1
Hg Hg3 1 0.250000 0.616007 0.256909 0 . 1
Hg Hg4 1 0.750000 0.883993 0.756909 0 . 1
O O5 1 0.750000 0.136945 0.068517 0 . 1
O O6 1 0.250000 0.363055 0.568517 0 . 1
O O7 1 0.250000 0.863055 0.931483 0 . 1
O O8 1 0.750000 0.636945 0.431483 0 . 1
|
Hg4 O4
1.0
5.806399 0.000000 0.000000
0.000000 6.738964 0.000000
0.000000 0.000000 3.735928
Hg O
4 4
direct
0.750000 0.383993 0.743091 Hg
0.250000 0.116007 0.243091 Hg
0.250000 0.616007 0.256909 Hg
0.750000 0.883993 0.756909 Hg
0.750000 0.136945 0.068517 O
0.250000 0.363055 0.568517 O
0.250000 0.863055 0.931483 O
0.750000 0.636945 0.431483 O
| 2.423
| 8.438
| 10.124
| 11.81
| 19.751
| 23.943
| 28.136
| 0.315
|
[[ 0.05272855 -0.00687668 -0.01634883 0. 0. 0. ]
[-0.00687668 0.01227198 -0.00464243 0. 0. 0. ]
[-0.01634883 -0.00464243 0.04136597 0. 0. 0. ]
[ 0. 0. 0. 0.19022256 0. 0. ]
[ 0. 0. 0. 0. 0.13140604 0. ]
[ 0. 0. 0. 0. 0. 0.09193712]]
|
[[25.12 18.6225 12.018 0. 0. 0. ]
[18.6225 98.905 18.46 0. 0. 0. ]
[12.018 18.46 30.996 0. 0. 0. ]
[ 0. 0. 0. 5.257 0. 0. ]
[ 0. 0. 0. 0. 7.61 0. ]
[ 0. 0. 0. 0. 0. 10.877 ]]
|
[[25.12 18.6225 12.018 0. 0. 0. ]
[18.6225 98.905 18.46 0. 0. 0. ]
[12.018 18.46 30.996 0. 0. 0. ]
[ 0. 0. 0. 5.257 0. 0. ]
[ 0. 0. 0. 0. 7.61 0. ]
[ 0. 0. 0. 0. 0. 10.877 ]]
|
mp-1232
|
Mo3Pt
| 8
| 223
| 126.714361
|
Full Formula (Mo6 Pt2)
Reduced Formula: Mo3Pt
abc : 5.022754 5.022754 5.022754
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- ---- ----
0 Mo 0.25 0 0.5
1 Mo 0.75 0 0.5
2 Mo 0 0.5 0.25
3 Mo 0 0.5 0.75
4 Mo 0.5 0.75 0
5 Mo 0.5 0.25 0
6 Pt 0 0 0
7 Pt 0.5 0.5 0.5
|
#\#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_Mo3Pt
_symmetry_space_group_name_H-M Pm-3n
_cell_length_a 5.02275443
_cell_length_b 5.02275443
_cell_length_c 5.02275443
_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 223
_chemical_formula_structural Mo3Pt
_chemical_formula_sum 'Mo6 Pt2'
_cell_volume 126.714360493
_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 0.250000 0.000000 0.500000 0 . 1
Mo Mo2 1 0.750000 0.000000 0.500000 0 . 1
Mo Mo3 1 0.000000 0.500000 0.250000 0 . 1
Mo Mo4 1 0.000000 0.500000 0.750000 0 . 1
Mo Mo5 1 0.500000 0.750000 0.000000 0 . 1
Mo Mo6 1 0.500000 0.250000 0.000000 0 . 1
Pt Pt7 1 0.000000 0.000000 0.000000 0 . 1
Pt Pt8 1 0.500000 0.500000 0.500000 0 . 1
|
Mo6 Pt2
1.0
5.022754 0.000000 0.000000
0.000000 5.022754 0.000000
0.000000 0.000000 5.022754
Mo Pt
6 2
direct
0.250000 0.000000 0.500000 Mo
0.750000 0.000000 0.500000 Mo
0.000000 0.500000 0.250000 Mo
0.000000 0.500000 0.750000 Mo
0.500000 0.750000 0.000000 Mo
0.500000 0.250000 0.000000 Mo
0.000000 0.000000 0.000000 Pt
0.500000 0.500000 0.500000 Pt
| 1.715661
| 72.175541
| 84.558418
| 96.941294
| 266.029102
| 266.029102
| 266.029102
| 0.356298
|
[[ 0.00245688 -0.00060194 -0.00060194 0. 0. 0. ]
[-0.00060194 0.00245688 -0.00060194 0. 0. 0. ]
[-0.00060194 -0.00060194 0.00245688 0. 0. 0. ]
[ 0. 0. 0. 0.01901354 0. 0. ]
[ 0. 0. 0. 0. 0.01901334 0. ]
[ 0. 0. 0. 0. 0. 0.01901338]]
|
[[483.9783249 157.05490461 157.05444682 0. 0.
0. ]
[157.05490461 483.9776427 157.05478862 0. 0.
0. ]
[157.05444682 157.05478862 483.97766582 0. 0.
0. ]
[ 0. 0. 0. 52.59410765 0.
0. ]
[ 0. 0. 0. 0. 52.59465563
0. ]
[ 0. 0. 0. 0. 0.
52.59454256]]
|
[[483.9783249 157.05490461 157.05444682 0. 0.
0. ]
[157.05490461 483.9776427 157.05478862 0. 0.
0. ]
[157.05444682 157.05478862 483.97766582 0. 0.
0. ]
[ 0. 0. 0. 52.59410765 0.
0. ]
[ 0. 0. 0. 0. 52.59465563
0. ]
[ 0. 0. 0. 0. 0.
52.59454256]]
|
mp-1235
|
TiIr
| 2
| 123
| 30.272073
|
Full Formula (Ti1 Ir1)
Reduced Formula: TiIr
abc : 2.943694 2.943694 3.493469
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Ti 0.5 0.5 0.5
1 Ir 0 0 0
|
#\#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_TiIr
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 2.94369389
_cell_length_b 2.94369389
_cell_length_c 3.49346884
_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 123
_chemical_formula_structural TiIr
_chemical_formula_sum 'Ti1 Ir1'
_cell_volume 30.2720733321
_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
Ti Ti1 1 0.500000 0.500000 0.500000 0 . 1
Ir Ir2 1 0.000000 0.000000 0.000000 0 . 1
|
Ti1 Ir1
1.0
2.943694 0.000000 0.000000
0.000000 2.943694 0.000000
0.000000 0.000000 3.493469
Ti Ir
1 1
direct
0.500000 0.500000 0.500000 Ti
0.000000 0.000000 0.000000 Ir
| 0.17989
| 79.250894
| 80.676489
| 82.102085
| 228.356755
| 228.357481
| 228.358207
| 0.341966
|
[[ 0.00369456 -0.00074588 -0.00149423 0. 0. 0. ]
[-0.00074588 0.00369456 -0.00149423 0. 0. 0. ]
[-0.00149423 -0.00149423 0.00445867 0. 0. 0. ]
[ 0. 0. 0. 0.0133546 0. 0. ]
[ 0. 0. 0. 0. 0.01335459 0. ]
[ 0. 0. 0. 0. 0. 0.0156054 ]]
|
[[369.38556252 144.18252612 172.11147182 0. 0.
0. ]
[144.18252612 369.38576058 172.11173744 0. 0.
0. ]
[172.11147182 172.11173744 339.64107127 0. 0.
0. ]
[ 0. 0. 0. 74.880555 0.
0. ]
[ 0. 0. 0. 0. 74.88060426
0. ]
[ 0. 0. 0. 0. 0.
64.08037971]]
|
[[369.38556252 144.18252612 172.11147182 0. 0.
0. ]
[144.18252612 369.38576058 172.11173744 0. 0.
0. ]
[172.11147182 172.11173744 339.64107127 0. 0.
0. ]
[ 0. 0. 0. 74.880555 0.
0. ]
[ 0. 0. 0. 0. 74.88060426
0. ]
[ 0. 0. 0. 0. 0.
64.08037971]]
|
mp-12467
|
Ca5Sb3
| 16
| 193
| 500.190247
|
Full Formula (Ca10 Sb6)
Reduced Formula: Ca5Sb3
abc : 9.089645 9.089646 6.990539
angles: 90.000000 90.000000 120.000001
Sites (16)
# SP a b c
--- ---- -------- -------- ----
0 Ca 0.333333 0.666667 0
1 Ca 0.666667 0.333333 0.5
2 Ca 0.666667 0.333333 0
3 Ca 0.333333 0.666667 0.5
4 Ca 0.252188 0 0.25
5 Ca 0.252188 0.252188 0.75
6 Ca 0 0.747812 0.75
7 Ca 0 0.252188 0.25
8 Ca 0.747812 0.747812 0.25
9 Ca 0.747812 0 0.75
10 Sb 0.611137 0 0.25
11 Sb 0.611137 0.611137 0.75
12 Sb 0 0.388863 0.75
13 Sb 0 0.611137 0.25
14 Sb 0.388863 0.388863 0.25
15 Sb 0.388863 0 0.75
|
#\#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_Ca5Sb3
_symmetry_space_group_name_H-M 'P6_3/mcm'
_cell_length_a 9.08964533
_cell_length_b 9.08964596966
_cell_length_c 6.99053939
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000001275
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 193
_chemical_formula_structural Ca5Sb3
_chemical_formula_sum 'Ca10 Sb6'
_cell_volume 500.19024706
_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 0.333333 0.666667 0.000000 0 . 1
Ca Ca2 1 0.666667 0.333333 0.500000 0 . 1
Ca Ca3 1 0.666667 0.333333 0.000000 0 . 1
Ca Ca4 1 0.333333 0.666667 0.500000 0 . 1
Ca Ca5 1 0.252188 0.000000 0.250000 0 . 1
Ca Ca6 1 0.252188 0.252188 0.750000 0 . 1
Ca Ca7 1 0.000000 0.747812 0.750000 0 . 1
Ca Ca8 1 0.000000 0.252188 0.250000 0 . 1
Ca Ca9 1 0.747812 0.747812 0.250000 0 . 1
Ca Ca10 1 0.747812 0.000000 0.750000 0 . 1
Sb Sb11 1 0.611137 0.000000 0.250000 0 . 1
Sb Sb12 1 0.611137 0.611137 0.750000 0 . 1
Sb Sb13 1 0.000000 0.388863 0.750000 0 . 1
Sb Sb14 1 0.000000 0.611137 0.250000 0 . 1
Sb Sb15 1 0.388863 0.388863 0.250000 0 . 1
Sb Sb16 1 0.388863 0.000000 0.750000 0 . 1
|
Ca10 Sb6
1.0
9.089645 0.000000 0.000000
-4.544823 7.871864 0.000000
0.000000 0.000000 6.990539
Ca Sb
10 6
direct
0.333333 0.666667 0.000000 Ca
0.666667 0.333333 0.500000 Ca
0.666667 0.333333 0.000000 Ca
0.333333 0.666667 0.500000 Ca
0.252188 0.000000 0.250000 Ca
0.252188 0.252188 0.750000 Ca
0.000000 0.747812 0.750000 Ca
0.000000 0.252188 0.250000 Ca
0.747812 0.747812 0.250000 Ca
0.747812 0.000000 0.750000 Ca
0.611137 0.000000 0.250000 Sb
0.611137 0.611137 0.750000 Sb
0.000000 0.388863 0.750000 Sb
0.000000 0.611137 0.250000 Sb
0.388863 0.388863 0.250000 Sb
0.388863 0.000000 0.750000 Sb
| 0.412051
| 24.875624
| 25.665256
| 26.454888
| 34.83457
| 36.482568
| 38.130567
| 0.215069
|
[[ 0.01250001 -0.00263192 -0.00337683 0. 0. 0. ]
[-0.00263192 0.01240809 -0.00323591 0. 0. 0. ]
[-0.00337683 -0.00323591 0.02228834 0. 0. 0. ]
[ 0. 0. 0. 0.04763291 0. 0. ]
[ 0. 0. 0. 0. 0.04771448 0. ]
[ 0. 0. 0. 0. 0. 0.03039778]]
|
[[89.51060349 23.40942031 16.96012998 0. 0. 0. ]
[23.40942031 89.8862738 16.59673527 0. 0. 0. ]
[16.96012998 16.59673527 49.8456535 0. 0. 0. ]
[ 0. 0. 0. 20.99388932 0. 0. ]
[ 0. 0. 0. 0. 20.95799837 0. ]
[ 0. 0. 0. 0. 0. 32.89713689]]
|
[[89.51060349 23.40942031 16.96012998 0. 0. 0. ]
[23.40942031 89.8862738 16.59673527 0. 0. 0. ]
[16.96012998 16.59673527 49.8456535 0. 0. 0. ]
[ 0. 0. 0. 20.99388932 0. 0. ]
[ 0. 0. 0. 0. 20.95799837 0. ]
[ 0. 0. 0. 0. 0. 32.89713689]]
|
mp-1251
|
VRh
| 2
| 123
| 27.571155
|
Full Formula (V1 Rh1)
Reduced Formula: VRh
abc : 2.743912 2.743912 3.661969
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 V 0.5 0.5 0.5
1 Rh 0 0 0
|
#\#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_VRh
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 2.74391196
_cell_length_b 2.74391196
_cell_length_c 3.66196859
_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 123
_chemical_formula_structural VRh
_chemical_formula_sum 'V1 Rh1'
_cell_volume 27.571155028
_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
V V1 1 0.500000 0.500000 0.500000 0 . 1
Rh Rh2 1 0.000000 0.000000 0.000000 0 . 1
|
V1 Rh1
1.0
2.743912 0.000000 0.000000
0.000000 2.743912 0.000000
0.000000 0.000000 3.661969
V Rh
1 1
direct
0.500000 0.500000 0.500000 V
0.000000 0.000000 0.000000 Rh
| 0.923117
| 87.693756
| 95.78583
| 103.877905
| 233.005957
| 233.046987
| 233.088017
| 0.319255
|
[[ 0.00310376 -0.000331 -0.00130562 0. 0. 0. ]
[-0.000331 0.00310377 -0.0013056 0. 0. 0. ]
[-0.00130562 -0.0013056 0.00396866 0. 0. 0. ]
[ 0. 0. 0. 0.00850208 0. 0. ]
[ 0. 0. 0. 0. 0.00850211 0. ]
[ 0. 0. 0. 0. 0. 0.02252122]]
|
[[406.84387045 115.70095584 171.90776125 0. 0.
0. ]
[115.70095584 406.83981525 171.90456184 0. 0.
0. ]
[171.90776125 171.90456184 365.08190461 0. 0.
0. ]
[ 0. 0. 0. 117.61831458 0.
0. ]
[ 0. 0. 0. 0. 117.61787545
0. ]
[ 0. 0. 0. 0. 0.
44.40256467]]
|
[[406.84387045 115.70095584 171.90776125 0. 0.
0. ]
[115.70095584 406.83981525 171.90456184 0. 0.
0. ]
[171.90776125 171.90456184 365.08190461 0. 0.
0. ]
[ 0. 0. 0. 117.61831458 0.
0. ]
[ 0. 0. 0. 0. 117.61787545
0. ]
[ 0. 0. 0. 0. 0.
44.40256467]]
|
mp-12546
|
TiCu3
| 8
| 59
| 104.559626
|
Full Formula (Ti2 Cu6)
Reduced Formula: TiCu3
abc : 4.322836 4.437380 5.450906
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- -------- --------
0 Ti 0.75 0.339763 0.75
1 Ti 0.25 0.660237 0.25
2 Cu 0.25 0.167449 0.996231
3 Cu 0.75 0.832551 0.003769
4 Cu 0.75 0.319463 0.25
5 Cu 0.25 0.680537 0.75
6 Cu 0.75 0.832551 0.496231
7 Cu 0.25 0.167449 0.503769
|
#\#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_TiCu3
_symmetry_space_group_name_H-M Pmnm
_cell_length_a 4.32283559
_cell_length_b 4.43737974
_cell_length_c 5.45090615
_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 59
_chemical_formula_structural TiCu3
_chemical_formula_sum 'Ti2 Cu6'
_cell_volume 104.559625538
_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
Ti Ti1 1 0.750000 0.339763 0.750000 0 . 1
Ti Ti2 1 0.250000 0.660237 0.250000 0 . 1
Cu Cu3 1 0.250000 0.167449 0.996231 0 . 1
Cu Cu4 1 0.750000 0.832551 0.003769 0 . 1
Cu Cu5 1 0.750000 0.319463 0.250000 0 . 1
Cu Cu6 1 0.250000 0.680537 0.750000 0 . 1
Cu Cu7 1 0.750000 0.832551 0.496231 0 . 1
Cu Cu8 1 0.250000 0.167449 0.503769 0 . 1
|
Ti2 Cu6
1.0
4.322836 0.000000 0.000000
0.000000 4.437380 0.000000
0.000000 0.000000 5.450906
Ti Cu
2 6
direct
0.750000 0.339763 0.750000 Ti
0.250000 0.660237 0.250000 Ti
0.250000 0.167449 0.996231 Cu
0.750000 0.832551 0.003769 Cu
0.750000 0.319463 0.250000 Cu
0.250000 0.680537 0.750000 Cu
0.750000 0.832551 0.496231 Cu
0.250000 0.167449 0.503769 Cu
| 0.592973
| 48.468891
| 51.340933
| 54.212974
| 139.550768
| 139.580067
| 139.609365
| 0.336174
|
[[ 6.83311855e-03 -4.05997658e-03 -5.20167496e-04 0.00000000e+00
0.00000000e+00 -1.10455544e-06]
[-4.05997658e-03 8.16217743e-03 -1.60243345e-03 0.00000000e+00
0.00000000e+00 -1.19356249e-06]
[-5.20167496e-04 -1.60243345e-03 4.53570997e-03 0.00000000e+00
0.00000000e+00 -1.10665517e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 2.15416195e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.93619806e-02 0.00000000e+00]
[-1.10455544e-06 -1.19356249e-06 -1.10665517e-06 0.00000000e+00
0.00000000e+00 1.79705737e-02]]
|
[[2.27139843e+02 1.26898109e+02 7.08812005e+01 0.00000000e+00
0.00000000e+00 2.67543167e-02]
[1.26898109e+02 2.02542608e+02 8.61098600e+01 0.00000000e+00
0.00000000e+00 2.65549217e-02]
[7.08812005e+01 8.61098600e+01 2.59023494e+02 0.00000000e+00
0.00000000e+00 2.60269600e-02]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 4.64217651e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
3.40576480e+01 0.00000000e+00]
[2.67543167e-02 2.65549217e-02 2.60269600e-02 0.00000000e+00
0.00000000e+00 5.56465312e+01]]
|
[[2.59023494e+02 7.08812005e+01 8.61098600e+01 2.60269600e-02
0.00000000e+00 0.00000000e+00]
[7.08812005e+01 2.27139843e+02 1.26898109e+02 2.67543167e-02
0.00000000e+00 0.00000000e+00]
[8.61098600e+01 1.26898109e+02 2.02542608e+02 2.65549217e-02
0.00000000e+00 0.00000000e+00]
[2.60269600e-02 2.67543167e-02 2.65549217e-02 5.56465312e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
4.64217651e+01 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 3.40576480e+01]]
|
mp-12550
|
AlCuPt2
| 4
| 123
| 56.65469
|
Full Formula (Al1 Cu1 Pt2)
Reduced Formula: AlCuPt2
abc : 4.002199 4.002199 3.537028
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Al 0 0 0
1 Cu 0.5 0.5 0
2 Pt 0 0.5 0.5
3 Pt 0.5 0 0.5
|
#\#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_AlCuPt2
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 4.00219931
_cell_length_b 4.00219931
_cell_length_c 3.53702755
_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 123
_chemical_formula_structural AlCuPt2
_chemical_formula_sum 'Al1 Cu1 Pt2'
_cell_volume 56.654690069
_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 0.000000 0.000000 0.000000 0 . 1
Cu Cu2 1 0.500000 0.500000 0.000000 0 . 1
Pt Pt3 1 0.000000 0.500000 0.500000 0 . 1
Pt Pt4 1 0.500000 0.000000 0.500000 0 . 1
|
Al1 Cu1 Pt2
1.0
4.002199 0.000000 0.000000
0.000000 4.002199 0.000000
0.000000 0.000000 3.537028
Al Cu Pt
1 1 2
direct
0.000000 0.000000 0.000000 Al
0.500000 0.500000 0.000000 Cu
0.000000 0.500000 0.500000 Pt
0.500000 0.000000 0.500000 Pt
| 0.547193
| 77.875311
| 82.126622
| 86.377934
| 195.852876
| 195.978282
| 196.103689
| 0.316151
|
[[ 0.00563346 -0.00099704 -0.0030436 0. 0. 0. ]
[-0.00099704 0.00563344 -0.00304355 0. 0. 0. ]
[-0.0030436 -0.00304355 0.00800736 0. 0. 0. ]
[ 0. 0. 0. 0.01007292 0. 0. ]
[ 0. 0. 0. 0. 0.01007292 0. ]
[ 0. 0. 0. 0. 0. 0.00891477]]
|
[[290.67657239 139.85773435 163.64518923 0. 0.
0. ]
[139.85773435 290.67579924 163.64412392 0. 0.
0. ]
[163.64518923 163.64412392 249.28672943 0. 0.
0. ]
[ 0. 0. 0. 99.2761212 0.
0. ]
[ 0. 0. 0. 0. 99.27608289
0. ]
[ 0. 0. 0. 0. 0.
112.17344623]]
|
[[290.67657239 139.85773435 163.64518923 0. 0.
0. ]
[139.85773435 290.67579924 163.64412392 0. 0.
0. ]
[163.64518923 163.64412392 249.28672943 0. 0.
0. ]
[ 0. 0. 0. 99.2761212 0.
0. ]
[ 0. 0. 0. 0. 99.27608289
0. ]
[ 0. 0. 0. 0. 0.
112.17344623]]
|
mp-12552
|
AlNi3
| 4
| 221
| 45.4873
|
Full Formula (Al1 Ni3)
Reduced Formula: AlNi3
abc : 3.569799 3.569799 3.569460
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Al 0 0 0
1 Ni 0.5 0.5 0
2 Ni 0 0.5 0.5
3 Ni 0.5 0 0.5
|
#\#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_AlNi3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.56979928
_cell_length_b 3.56979928
_cell_length_c 3.56946034
_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 221
_chemical_formula_structural AlNi3
_chemical_formula_sum 'Al1 Ni3'
_cell_volume 45.4872996918
_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 0.000000 0.000000 0.000000 0 . 1
Ni Ni2 1 0.500000 0.500000 0.000000 0 . 1
Ni Ni3 1 0.000000 0.500000 0.500000 0 . 1
Ni Ni4 1 0.500000 0.000000 0.500000 0 . 1
|
Al1 Ni3
1.0
3.569799 0.000000 0.000000
0.000000 3.569799 0.000000
0.000000 0.000000 3.569460
Al Ni
1 3
direct
0.000000 0.000000 0.000000 Al
0.500000 0.500000 0.000000 Ni
0.000000 0.500000 0.500000 Ni
0.500000 0.000000 0.500000 Ni
| 1.495713
| 73.37584
| 84.350603
| 95.325365
| 179.503931
| 179.505901
| 179.507871
| 0.296866
|
[[ 0.00809491 -0.00313286 -0.00311929 0. 0. 0. ]
[-0.00313286 0.00809502 -0.00312123 0. 0. 0. ]
[-0.00311929 -0.00312123 0.00812773 0. 0. 0. ]
[ 0. 0. 0. 0.00773877 0. 0. ]
[ 0. 0. 0. 0. 0.00773875 0. ]
[ 0. 0. 0. 0. 0. 0.00774341]]
|
[[239.33721554 150.29660176 149.57104066 0. 0.
0. ]
[150.29660176 239.3849165 149.61054682 0. 0.
0. ]
[149.57104066 149.61054682 237.89232431 0. 0.
0. ]
[ 0. 0. 0. 129.21949296 0.
0. ]
[ 0. 0. 0. 0. 129.21976898
0. ]
[ 0. 0. 0. 0. 0.
129.14213988]]
|
[[239.33721554 150.29660176 149.57104066 0. 0.
0. ]
[150.29660176 239.3849165 149.61054682 0. 0.
0. ]
[149.57104066 149.61054682 237.89232431 0. 0.
0. ]
[ 0. 0. 0. 129.21949296 0.
0. ]
[ 0. 0. 0. 0. 129.21976898
0. ]
[ 0. 0. 0. 0. 0.
129.14213988]]
|
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