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-1425 | TiCr2 | 24 | 227 | 323.218484 | Full Formula (Ti8 Cr16)
Reduced Formula: TiCr2
abc : 6.862759 6.862759 6.862759
angles: 90.000000 90.000000 90.000000
Sites (24)
# SP a b c
--- ---- ----- ----- -----
0 Ti 0.625 0.125 0.625
1 Ti 0.875 0.875 0.875
2 Ti 0.625 0.625 0.125
3 Ti 0.875 0.375 0.375
4 Ti 0.125 0.125 0.125
5 Ti 0.375 0.875 0.375
6 Ti 0.125 0.625 0.625
7 Ti 0.375 0.375 0.875
8 Cr 0.5 0.25 0.25
9 Cr 0.75 0.25 0
10 Cr 0.5 0 0
11 Cr 0.75 0 0.25
12 Cr 0.5 0.75 0.75
13 Cr 0.75 0.75 0.5
14 Cr 0.5 0.5 0.5
15 Cr 0.75 0.5 0.75
16 Cr 0 0.25 0.75
17 Cr 0.25 0.25 0.5
18 Cr 0 0 0.5
19 Cr 0.25 0 0.75
20 Cr 0 0.75 0.25
21 Cr 0.25 0.75 0
22 Cr 0 0.5 0
23 Cr 0.25 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_TiCr2
_symmetry_space_group_name_H-M Fd-3m
_cell_length_a 6.86275871
_cell_length_b 6.86275871
_cell_length_c 6.86275871
_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 TiCr2
_chemical_formula_sum 'Ti8 Cr16'
_cell_volume 323.218484012
_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
Ti Ti1 1 0.625000 0.125000 0.625000 0 . 1
Ti Ti2 1 0.875000 0.875000 0.875000 0 . 1
Ti Ti3 1 0.625000 0.625000 0.125000 0 . 1
Ti Ti4 1 0.875000 0.375000 0.375000 0 . 1
Ti Ti5 1 0.125000 0.125000 0.125000 0 . 1
Ti Ti6 1 0.375000 0.875000 0.375000 0 . 1
Ti Ti7 1 0.125000 0.625000 0.625000 0 . 1
Ti Ti8 1 0.375000 0.375000 0.875000 0 . 1
Cr Cr9 1 0.500000 0.250000 0.250000 0 . 1
Cr Cr10 1 0.750000 0.250000 0.000000 0 . 1
Cr Cr11 1 0.500000 0.000000 0.000000 0 . 1
Cr Cr12 1 0.750000 0.000000 0.250000 0 . 1
Cr Cr13 1 0.500000 0.750000 0.750000 0 . 1
Cr Cr14 1 0.750000 0.750000 0.500000 0 . 1
Cr Cr15 1 0.500000 0.500000 0.500000 0 . 1
Cr Cr16 1 0.750000 0.500000 0.750000 0 . 1
Cr Cr17 1 0.000000 0.250000 0.750000 0 . 1
Cr Cr18 1 0.250000 0.250000 0.500000 0 . 1
Cr Cr19 1 0.000000 0.000000 0.500000 0 . 1
Cr Cr20 1 0.250000 0.000000 0.750000 0 . 1
Cr Cr21 1 0.000000 0.750000 0.250000 0 . 1
Cr Cr22 1 0.250000 0.750000 0.000000 0 . 1
Cr Cr23 1 0.000000 0.500000 0.000000 0 . 1
Cr Cr24 1 0.250000 0.500000 0.250000 0 . 1
| Ti8 Cr16
1.0
6.862759 0.000000 0.000000
0.000000 6.862759 0.000000
0.000000 0.000000 6.862759
Ti Cr
8 16
direct
0.625000 0.125000 0.625000 Ti
0.875000 0.875000 0.875000 Ti
0.625000 0.625000 0.125000 Ti
0.875000 0.375000 0.375000 Ti
0.125000 0.125000 0.125000 Ti
0.375000 0.875000 0.375000 Ti
0.125000 0.625000 0.625000 Ti
0.375000 0.375000 0.875000 Ti
0.500000 0.250000 0.250000 Cr
0.750000 0.250000 0.000000 Cr
0.500000 0.000000 0.000000 Cr
0.750000 0.000000 0.250000 Cr
0.500000 0.750000 0.750000 Cr
0.750000 0.750000 0.500000 Cr
0.500000 0.500000 0.500000 Cr
0.750000 0.500000 0.750000 Cr
0.000000 0.250000 0.750000 Cr
0.250000 0.250000 0.500000 Cr
0.000000 0.000000 0.500000 Cr
0.250000 0.000000 0.750000 Cr
0.000000 0.750000 0.250000 Cr
0.250000 0.750000 0.000000 Cr
0.000000 0.500000 0.000000 Cr
0.250000 0.500000 0.250000 Cr | 0.033077 | 74.642506 | 74.889081 | 75.135657 | 198.902253 | 198.906534 | 198.910816 | 0.332739 | [[ 0.00545429 -0.00189183 -0.001903 0. 0. 0. ]
[-0.00189183 0.00545439 -0.00190298 0. 0. 0. ]
[-0.001903 -0.00190298 0.00551452 0. 0. 0. ]
[ 0. 0. 0. 0.01249712 0. 0. ]
[ 0. 0. 0. 0. 0.01249699 0. ]
[ 0. 0. 0. 0. 0. 0.01249718]] | [[290.37512124 154.24638639 153.43328978 0. 0.
0. ]
[154.24638639 290.36819053 153.43030444 0. 0.
0. ]
[153.43328978 153.43030444 287.23406947 0. 0.
0. ]
[ 0. 0. 0. 80.01844634 0.
0. ]
[ 0. 0. 0. 0. 80.01929039
0. ]
[ 0. 0. 0. 0. 0.
80.01808232]] | [[290.37512124 154.24638639 153.43328978 0. 0.
0. ]
[154.24638639 290.36819053 153.43030444 0. 0.
0. ]
[153.43328978 153.43030444 287.23406947 0. 0.
0. ]
[ 0. 0. 0. 80.01844634 0.
0. ]
[ 0. 0. 0. 0. 80.01929039
0. ]
[ 0. 0. 0. 0. 0.
80.01808232]] |
mp-1431 | MnSi | 8 | 198 | 92.463397 | Full Formula (Mn4 Si4)
Reduced Formula: MnSi
abc : 4.521924 4.521924 4.521924
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ------- ------- -------
0 Mn 0.86337 0.63663 0.36337
1 Mn 0.63663 0.36337 0.86337
2 Mn 0.36337 0.86337 0.63663
3 Mn 0.13663 0.13663 0.13663
4 Si 0.15483 0.34517 0.65483
5 Si 0.34517 0.65483 0.15483
6 Si 0.65483 0.15483 0.34517
7 Si 0.84517 0.84517 0.84517 | #\#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_MnSi
_symmetry_space_group_name_H-M 'P2_13'
_cell_length_a 4.52192423
_cell_length_b 4.52192423
_cell_length_c 4.52192423
_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 198
_chemical_formula_structural MnSi
_chemical_formula_sum 'Mn4 Si4'
_cell_volume 92.463396581
_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
Mn Mn1 1 0.863370 0.636630 0.363370 0 . 1
Mn Mn2 1 0.636630 0.363370 0.863370 0 . 1
Mn Mn3 1 0.363370 0.863370 0.636630 0 . 1
Mn Mn4 1 0.136630 0.136630 0.136630 0 . 1
Si Si5 1 0.154830 0.345170 0.654830 0 . 1
Si Si6 1 0.345170 0.654830 0.154830 0 . 1
Si Si7 1 0.654830 0.154830 0.345170 0 . 1
Si Si8 1 0.845170 0.845170 0.845170 0 . 1
| Mn4 Si4
1.0
4.521924 0.000000 0.000000
0.000000 4.521924 0.000000
0.000000 0.000000 4.521924
Mn Si
4 4
direct
0.863370 0.636630 0.363370 Mn
0.636630 0.363370 0.863370 Mn
0.363370 0.863370 0.636630 Mn
0.136630 0.136630 0.136630 Mn
0.154830 0.345170 0.654830 Si
0.345170 0.654830 0.154830 Si
0.654830 0.154830 0.345170 Si
0.845170 0.845170 0.845170 Si | 0.000161 | 141.317043 | 141.319313 | 141.321582 | 209.610896 | 209.610896 | 209.610896 | 0.224757 | [[ 0.00287262 -0.00064122 -0.00064115 0. 0. 0. ]
[-0.00064122 0.0028726 -0.00064119 0. 0. 0. ]
[-0.00064115 -0.00064119 0.00287264 0. 0. 0. ]
[ 0. 0. 0. 0.00710413 0. 0. ]
[ 0. 0. 0. 0. 0.00711797 0. ]
[ 0. 0. 0. 0. 0. 0.0071041 ]] | [[399.33930365 114.75173352 114.74258487 0. 0.
0. ]
[114.75173352 399.34358265 114.74678104 0. 0.
0. ]
[114.74258487 114.74678104 399.33297928 0. 0.
0. ]
[ 0. 0. 0. 140.76315393 0.
0. ]
[ 0. 0. 0. 0. 140.48947031
0. ]
[ 0. 0. 0. 0. 0.
140.76369656]] | [[399.33930365 114.75173352 114.74258487 0. 0.
0. ]
[114.75173352 399.34358265 114.74678104 0. 0.
0. ]
[114.74258487 114.74678104 399.33297928 0. 0.
0. ]
[ 0. 0. 0. 140.76315393 0.
0. ]
[ 0. 0. 0. 0. 140.48947031
0. ]
[ 0. 0. 0. 0. 0.
140.76369656]] |
mp-1437 | LiCd | 16 | 227 | 307.10271 | Full Formula (Li8 Cd8)
Reduced Formula: LiCd
abc : 6.746749 6.746749 6.746749
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- ----- ----- -----
0 Li 0.625 0.125 0.125
1 Li 0.875 0.875 0.375
2 Li 0.625 0.625 0.625
3 Li 0.875 0.375 0.875
4 Li 0.125 0.125 0.625
5 Li 0.375 0.875 0.875
6 Li 0.125 0.625 0.125
7 Li 0.375 0.375 0.375
8 Cd 0.625 0.125 0.625
9 Cd 0.875 0.875 0.875
10 Cd 0.625 0.625 0.125
11 Cd 0.875 0.375 0.375
12 Cd 0.125 0.125 0.125
13 Cd 0.375 0.875 0.375
14 Cd 0.125 0.625 0.625
15 Cd 0.375 0.375 0.875 | #\#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_LiCd
_symmetry_space_group_name_H-M Fd-3m
_cell_length_a 6.74674894
_cell_length_b 6.74674894
_cell_length_c 6.74674894
_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 LiCd
_chemical_formula_sum 'Li8 Cd8'
_cell_volume 307.102709732
_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 0.625000 0.125000 0.125000 0 . 1
Li Li2 1 0.875000 0.875000 0.375000 0 . 1
Li Li3 1 0.625000 0.625000 0.625000 0 . 1
Li Li4 1 0.875000 0.375000 0.875000 0 . 1
Li Li5 1 0.125000 0.125000 0.625000 0 . 1
Li Li6 1 0.375000 0.875000 0.875000 0 . 1
Li Li7 1 0.125000 0.625000 0.125000 0 . 1
Li Li8 1 0.375000 0.375000 0.375000 0 . 1
Cd Cd9 1 0.625000 0.125000 0.625000 0 . 1
Cd Cd10 1 0.875000 0.875000 0.875000 0 . 1
Cd Cd11 1 0.625000 0.625000 0.125000 0 . 1
Cd Cd12 1 0.875000 0.375000 0.375000 0 . 1
Cd Cd13 1 0.125000 0.125000 0.125000 0 . 1
Cd Cd14 1 0.375000 0.875000 0.375000 0 . 1
Cd Cd15 1 0.125000 0.625000 0.625000 0 . 1
Cd Cd16 1 0.375000 0.375000 0.875000 0 . 1
| Li8 Cd8
1.0
6.746749 0.000000 0.000000
0.000000 6.746749 0.000000
0.000000 0.000000 6.746749
Li Cd
8 8
direct
0.625000 0.125000 0.125000 Li
0.875000 0.875000 0.375000 Li
0.625000 0.625000 0.625000 Li
0.875000 0.375000 0.875000 Li
0.125000 0.125000 0.625000 Li
0.375000 0.875000 0.875000 Li
0.125000 0.625000 0.125000 Li
0.375000 0.375000 0.375000 Li
0.625000 0.125000 0.625000 Cd
0.875000 0.875000 0.875000 Cd
0.625000 0.625000 0.125000 Cd
0.875000 0.375000 0.375000 Cd
0.125000 0.125000 0.125000 Cd
0.375000 0.875000 0.375000 Cd
0.125000 0.625000 0.625000 Cd
0.375000 0.375000 0.875000 Cd | 5.668499 | 9.724385 | 15.236652 | 20.748919 | 34.833696 | 34.833696 | 34.833696 | 0.309125 | [[ 0.07296086 -0.03169637 -0.0316979 0. 0. 0. ]
[-0.03169637 0.07295824 -0.03169125 0. 0. 0. ]
[-0.0316979 -0.03169125 0.07295975 0. 0. 0. ]
[ 0. 0. 0. 0.0318506 0. 0. ]
[ 0. 0. 0. 0. 0.03185077 0. ]
[ 0. 0. 0. 0. 0. 0.03185082]] | [[41.20535189 31.64913276 31.64927718 0. 0. 0. ]
[31.64913276 41.20315655 31.64745276 0. 0. 0. ]
[31.64927718 31.64745276 41.20302762 0. 0. 0. ]
[ 0. 0. 0. 31.39658334 0. 0. ]
[ 0. 0. 0. 0. 31.39641589 0. ]
[ 0. 0. 0. 0. 0. 31.39636894]] | [[41.20535189 31.64913276 31.64927718 0. 0. 0. ]
[31.64913276 41.20315655 31.64745276 0. 0. 0. ]
[31.64927718 31.64745276 41.20302762 0. 0. 0. ]
[ 0. 0. 0. 31.39658334 0. 0. ]
[ 0. 0. 0. 0. 31.39641589 0. ]
[ 0. 0. 0. 0. 0. 31.39636894]] |
mp-1444 | CaCd2 | 12 | 74 | 321.673684 | Full Formula (Ca4 Cd8)
Reduced Formula: CaCd2
abc : 5.023638 7.385006 8.670543
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- --- -------- --------
0 Ca 0.5 0.25 0.9724
1 Ca 0.5 0.75 0.0276
2 Ca 0 0.75 0.4724
3 Ca 0 0.25 0.5276
4 Cd 0 0.967474 0.834522
5 Cd 0 0.032526 0.165478
6 Cd 0.5 0.967474 0.665478
7 Cd 0.5 0.032526 0.334522
8 Cd 0.5 0.467474 0.334522
9 Cd 0.5 0.532526 0.665478
10 Cd 0 0.467474 0.165478
11 Cd 0 0.532526 0.834522 | #\#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_CaCd2
_symmetry_space_group_name_H-M Imcm
_cell_length_a 5.02363818
_cell_length_b 7.38500623
_cell_length_c 8.67054336
_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 74
_chemical_formula_structural CaCd2
_chemical_formula_sum 'Ca4 Cd8'
_cell_volume 321.673683993
_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 0.500000 0.250000 0.972400 0 . 1
Ca Ca2 1 0.500000 0.750000 0.027600 0 . 1
Ca Ca3 1 0.000000 0.750000 0.472400 0 . 1
Ca Ca4 1 0.000000 0.250000 0.527600 0 . 1
Cd Cd5 1 0.000000 0.967474 0.834522 0 . 1
Cd Cd6 1 0.000000 0.032526 0.165478 0 . 1
Cd Cd7 1 0.500000 0.967474 0.665478 0 . 1
Cd Cd8 1 0.500000 0.032526 0.334522 0 . 1
Cd Cd9 1 0.500000 0.467474 0.334522 0 . 1
Cd Cd10 1 0.500000 0.532526 0.665478 0 . 1
Cd Cd11 1 0.000000 0.467474 0.165478 0 . 1
Cd Cd12 1 0.000000 0.532526 0.834522 0 . 1
| Ca4 Cd8
1.0
5.023638 0.000000 0.000000
0.000000 7.385006 0.000000
0.000000 0.000000 8.670543
Ca Cd
4 8
direct
0.500000 0.250000 0.972400 Ca
0.500000 0.750000 0.027600 Ca
0.000000 0.750000 0.472400 Ca
0.000000 0.250000 0.527600 Ca
0.000000 0.967474 0.834522 Cd
0.000000 0.032526 0.165478 Cd
0.500000 0.967474 0.665478 Cd
0.500000 0.032526 0.334522 Cd
0.500000 0.467474 0.334522 Cd
0.500000 0.532526 0.665478 Cd
0.000000 0.467474 0.165478 Cd
0.000000 0.532526 0.834522 Cd | 1.229772 | 14.106903 | 15.538046 | 16.969189 | 31.081163 | 34.426646 | 37.772129 | 0.303842 | [[ 0.04883228 -0.01789879 -0.00593702 0. 0. 0. ]
[-0.01789879 0.02241057 -0.00296113 0. 0. 0. ]
[-0.00593702 -0.00296113 0.01452485 0. 0. 0. ]
[ 0. 0. 0. 0.04467409 0. 0. ]
[ 0. 0. 0. 0. 0.07377351 0. ]
[ 0. 0. 0. 0. 0. 0.08590262]] | [[33.71500044 29.54409832 19.80401506 0. 0. 0. ]
[29.54409832 71.74623949 26.70276187 0. 0. 0. ]
[19.80401506 26.70276187 82.38617298 0. 0. 0. ]
[ 0. 0. 0. 22.38434052 0. 0. ]
[ 0. 0. 0. 0. 13.5550013 0. ]
[ 0. 0. 0. 0. 0. 11.64108819]] | [[82.38617298 19.80401506 26.70276187 0. 0. 0. ]
[19.80401506 33.71500044 29.54409832 0. 0. 0. ]
[26.70276187 29.54409832 71.74623949 0. 0. 0. ]
[ 0. 0. 0. 11.64108819 0. 0. ]
[ 0. 0. 0. 0. 22.38434052 0. ]
[ 0. 0. 0. 0. 0. 13.5550013 ]] |
mp-1458 | Nb3Ir | 8 | 223 | 139.318049 | Full Formula (Nb6 Ir2)
Reduced Formula: Nb3Ir
abc : 5.184049 5.184049 5.184049
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- ---- ----
0 Nb 0.5 0.25 0
1 Nb 0.5 0.75 0
2 Nb 0.25 0 0.5
3 Nb 0.75 0 0.5
4 Nb 0 0.5 0.25
5 Nb 0 0.5 0.75
6 Ir 0.5 0.5 0.5
7 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_Nb3Ir
_symmetry_space_group_name_H-M Pm-3n
_cell_length_a 5.18404936
_cell_length_b 5.18404936
_cell_length_c 5.18404936
_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 Nb3Ir
_chemical_formula_sum 'Nb6 Ir2'
_cell_volume 139.318049022
_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 0.500000 0.250000 0.000000 0 . 1
Nb Nb2 1 0.500000 0.750000 0.000000 0 . 1
Nb Nb3 1 0.250000 0.000000 0.500000 0 . 1
Nb Nb4 1 0.750000 0.000000 0.500000 0 . 1
Nb Nb5 1 0.000000 0.500000 0.250000 0 . 1
Nb Nb6 1 0.000000 0.500000 0.750000 0 . 1
Ir Ir7 1 0.500000 0.500000 0.500000 0 . 1
Ir Ir8 1 0.000000 0.000000 0.000000 0 . 1
| Nb6 Ir2
1.0
5.184049 0.000000 0.000000
0.000000 5.184049 0.000000
0.000000 0.000000 5.184049
Nb Ir
6 2
direct
0.500000 0.250000 0.000000 Nb
0.500000 0.750000 0.000000 Nb
0.250000 0.000000 0.500000 Nb
0.750000 0.000000 0.500000 Nb
0.000000 0.500000 0.250000 Nb
0.000000 0.500000 0.750000 Nb
0.500000 0.500000 0.500000 Ir
0.000000 0.000000 0.000000 Ir | 0.571315 | 97.965488 | 103.562401 | 109.159314 | 222.785225 | 222.785225 | 222.785225 | 0.298756 | [[ 0.0026512 -0.0005775 -0.00057749 0. 0. 0. ]
[-0.0005775 0.00265119 -0.00057749 0. 0. 0. ]
[-0.00057749 -0.00057749 0.00265122 0. 0. 0. ]
[ 0. 0. 0. 0.01270787 0. 0. ]
[ 0. 0. 0. 0. 0.01270784 0. ]
[ 0. 0. 0. 0. 0. 0.01270788]] | [[429.26735128 119.54553966 119.54382342 0. 0.
0. ]
[119.54553966 429.26863295 119.54408324 0. 0.
0. ]
[119.54382342 119.54408324 429.26415135 0. 0.
0. ]
[ 0. 0. 0. 78.69141169 0.
0. ]
[ 0. 0. 0. 0. 78.69159472
0. ]
[ 0. 0. 0. 0. 0.
78.69133512]] | [[429.26735128 119.54553966 119.54382342 0. 0.
0. ]
[119.54553966 429.26863295 119.54408324 0. 0.
0. ]
[119.54382342 119.54408324 429.26415135 0. 0.
0. ]
[ 0. 0. 0. 78.69141169 0.
0. ]
[ 0. 0. 0. 0. 78.69159472
0. ]
[ 0. 0. 0. 0. 0.
78.69133512]] |
mp-146 | V | 2 | 229 | 26.946334 | Full Formula (V2)
Reduced Formula: V
abc : 2.998011 2.998011 2.998011
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 V 0 0 0
1 V 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_V
_symmetry_space_group_name_H-M Im-3m
_cell_length_a 2.99801105
_cell_length_b 2.99801105
_cell_length_c 2.99801105
_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 V
_chemical_formula_sum V2
_cell_volume 26.9463339454
_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
| V2
1.0
2.998011 0.000000 0.000000
0.000000 2.998011 0.000000
0.000000 0.000000 2.998011
V
2
direct
0.000000 0.000000 0.000000 V
0.500000 0.500000 0.500000 V | 3.420661 | 22.72614 | 30.499982 | 38.273825 | 179.460907 | 179.460907 | 179.460907 | 0.419579 | [[ 0.00523023 -0.00168645 -0.0016864 0. 0. 0. ]
[-0.00168645 0.00523025 -0.00168642 0. 0. 0. ]
[-0.0016864 -0.00168642 0.0052303 0. 0. 0. ]
[ 0. 0. 0. 0.0641153 0. 0. ]
[ 0. 0. 0. 0. 0.06411543 0. ]
[ 0. 0. 0. 0. 0. 0.06411351]] | [[275.84812081 131.26995698 131.26721414 0. 0.
0. ]
[131.26995698 275.84754455 131.26753382 0. 0.
0. ]
[131.26721414 131.26753382 275.84308675 0. 0.
0. ]
[ 0. 0. 0. 15.59690093 0.
0. ]
[ 0. 0. 0. 0. 15.59686959
0. ]
[ 0. 0. 0. 0. 0.
15.59733682]] | [[275.84812081 131.26995698 131.26721414 0. 0.
0. ]
[131.26995698 275.84754455 131.26753382 0. 0.
0. ]
[131.26721414 131.26753382 275.84308675 0. 0.
0. ]
[ 0. 0. 0. 15.59690093 0.
0. ]
[ 0. 0. 0. 0. 15.59686959
0. ]
[ 0. 0. 0. 0. 0.
15.59733682]] |
mp-1473 | Fe7W6 | 13 | 166 | 169.790383 | Full Formula (Fe7 W6)
Reduced Formula: Fe7W6
abc : 9.054675 9.054675 9.054675
angles: 30.526743 30.526744 30.526743
Sites (13)
# SP a b c
--- ---- -------- -------- --------
0 Fe 0 0 0
1 Fe 0.90841 0.90841 0.410846
2 Fe 0.90841 0.410846 0.90841
3 Fe 0.410846 0.90841 0.90841
4 Fe 0.589154 0.09159 0.09159
5 Fe 0.09159 0.09159 0.589154
6 Fe 0.09159 0.589154 0.09159
7 W 0.834562 0.834562 0.834562
8 W 0.165438 0.165438 0.165438
9 W 0.652619 0.652619 0.652619
10 W 0.347381 0.347381 0.347381
11 W 0.549361 0.549361 0.549361
12 W 0.450639 0.450639 0.450639 | #\#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_Fe7W6
_symmetry_space_group_name_H-M R-3m
_cell_length_a 9.05467513933
_cell_length_b 9.05467488647
_cell_length_c 9.05467513933
_cell_angle_alpha 30.526745591
_cell_angle_beta 30.5267489808
_cell_angle_gamma 30.526745591
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 166
_chemical_formula_structural Fe7W6
_chemical_formula_sum 'Fe7 W6'
_cell_volume 169.790383326
_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
Fe Fe1 1 0.000000 0.000000 0.000000 0 . 1
Fe Fe2 1 0.908410 0.908410 0.410846 0 . 1
Fe Fe3 1 0.908410 0.410846 0.908410 0 . 1
Fe Fe4 1 0.410846 0.908410 0.908410 0 . 1
Fe Fe5 1 0.589154 0.091590 0.091590 0 . 1
Fe Fe6 1 0.091590 0.091590 0.589154 0 . 1
Fe Fe7 1 0.091590 0.589154 0.091590 0 . 1
W W8 1 0.834562 0.834562 0.834562 0 . 1
W W9 1 0.165438 0.165438 0.165438 0 . 1
W W10 1 0.652619 0.652619 0.652619 0 . 1
W W11 1 0.347381 0.347381 0.347381 0 . 1
W W12 1 0.549361 0.549361 0.549361 0 . 1
W W13 1 0.450639 0.450639 0.450639 0 . 1
| Fe7 W6
1.0
2.383701 -1.376231 8.626187
0.000000 2.752460 8.626187
-2.383701 -1.376231 8.626187
Fe W
7 6
direct
0.000000 0.000000 0.000000 Fe
0.908410 0.908410 0.410846 Fe
0.908410 0.410846 0.908410 Fe
0.410846 0.908410 0.908410 Fe
0.589154 0.091590 0.091590 Fe
0.091590 0.091590 0.589154 Fe
0.091590 0.589154 0.091590 Fe
0.834562 0.834562 0.834562 W
0.165438 0.165438 0.165438 W
0.652619 0.652619 0.652619 W
0.347381 0.347381 0.347381 W
0.549361 0.549361 0.549361 W
0.450639 0.450639 0.450639 W | 0.06961 | 127.182573 | 128.028772 | 128.874972 | 277.587923 | 278.01487 | 278.441817 | 0.300386 | [[ 2.86124433e-03 -1.08865945e-03 -6.22309467e-04 1.48577320e-05
1.91099624e-06 -2.72307583e-06]
[-1.08865945e-03 2.83637344e-03 -6.43549469e-04 3.82549017e-05
2.08693726e-06 -3.58350575e-06]
[-6.22309467e-04 -6.43549469e-04 2.61388121e-03 -1.28105450e-04
2.09310426e-06 1.69170229e-06]
[ 1.48577320e-05 3.82549017e-05 -1.28105450e-04 8.61098821e-03
-1.17253886e-07 -6.86413639e-08]
[ 1.91099624e-06 2.08693726e-06 2.09310426e-06 -1.17253886e-07
8.55560254e-03 1.40431783e-05]
[-2.72307583e-06 -3.58350575e-06 1.69170229e-06 -6.86413639e-08
1.40431783e-05 7.92561510e-03]] | [[ 4.67912575e+02 2.16990669e+02 1.64857515e+02 6.81229814e-01
-1.98133966e-01 2.24044199e-01]
[ 2.16990669e+02 4.74051632e+02 1.68375733e+02 2.45099121e-02
-2.05709280e-01 2.53317585e-01]
[ 1.64857515e+02 1.68375733e+02 4.63564315e+02 5.86395986e+00
-1.91279694e-01 3.42144790e-02]
[ 6.81229814e-01 2.45099121e-02 5.86395986e+00 1.16216643e+02
-5.52012574e-10 8.38192198e-09]
[-1.98133966e-01 -2.05709280e-01 -1.91279694e-01 -5.52012574e-10
1.16882956e+02 -2.07221936e-01]
[ 2.24044199e-01 2.53317585e-01 3.42144790e-02 8.38192198e-09
-2.07221936e-01 1.26173724e+02]] | [[ 4.67912575e+02 2.16990669e+02 1.64857515e+02 -6.81227820e-01
1.98133975e-01 2.24044192e-01]
[ 2.16990669e+02 4.74051632e+02 1.68375734e+02 -2.45071102e-02
2.05709290e-01 2.53317577e-01]
[ 1.64857515e+02 1.68375734e+02 4.63564315e+02 -5.86396226e+00
1.91279695e-01 3.42144717e-02]
[-6.81227820e-01 -2.45071102e-02 -5.86396226e+00 1.16216644e+02
0.00000000e+00 0.00000000e+00]
[ 1.98133975e-01 2.05709290e-01 1.91279695e-01 0.00000000e+00
1.16882956e+02 2.07222292e-01]
[ 2.24044192e-01 2.53317577e-01 3.42144717e-02 0.00000000e+00
2.07222292e-01 1.26173724e+02]] |
mp-1475 | Be12Mo | 26 | 139 | 219.127606 | Full Formula (Be24 Mo2)
Reduced Formula: Be12Mo
abc : 7.218830 7.218830 4.204976
angles: 90.000000 90.000000 90.000000
Sites (26)
# SP a b c
--- ---- -------- -------- ----
0 Be 0.75 0.75 0.75
1 Be 0.75 0.25 0.75
2 Be 0.75 0.25 0.25
3 Be 0.75 0.75 0.25
4 Be 0 0.649127 0
5 Be 0.649127 0 0
6 Be 0.350873 0 0
7 Be 0 0.350873 0
8 Be 0 0.211449 0.5
9 Be 0.211449 0 0.5
10 Be 0.788551 0 0.5
11 Be 0 0.788551 0.5
12 Be 0.25 0.25 0.25
13 Be 0.25 0.75 0.25
14 Be 0.25 0.75 0.75
15 Be 0.25 0.25 0.75
16 Be 0.5 0.149127 0.5
17 Be 0.149127 0.5 0.5
18 Be 0.850873 0.5 0.5
19 Be 0.5 0.850873 0.5
20 Be 0.5 0.711449 0
21 Be 0.711449 0.5 0
22 Be 0.288551 0.5 0
23 Be 0.5 0.288551 0
24 Mo 0 0 0
25 Mo 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_Be12Mo
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 7.21882959
_cell_length_b 7.21882959
_cell_length_c 4.20497593
_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 Be12Mo
_chemical_formula_sum 'Be24 Mo2'
_cell_volume 219.127605907
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Be Be1 1 0.750000 0.750000 0.750000 0 . 1
Be Be2 1 0.750000 0.250000 0.750000 0 . 1
Be Be3 1 0.750000 0.250000 0.250000 0 . 1
Be Be4 1 0.750000 0.750000 0.250000 0 . 1
Be Be5 1 0.000000 0.649127 0.000000 0 . 1
Be Be6 1 0.649127 0.000000 0.000000 0 . 1
Be Be7 1 0.350873 0.000000 0.000000 0 . 1
Be Be8 1 0.000000 0.350873 0.000000 0 . 1
Be Be9 1 0.000000 0.211449 0.500000 0 . 1
Be Be10 1 0.211449 0.000000 0.500000 0 . 1
Be Be11 1 0.788551 0.000000 0.500000 0 . 1
Be Be12 1 0.000000 0.788551 0.500000 0 . 1
Be Be13 1 0.250000 0.250000 0.250000 0 . 1
Be Be14 1 0.250000 0.750000 0.250000 0 . 1
Be Be15 1 0.250000 0.750000 0.750000 0 . 1
Be Be16 1 0.250000 0.250000 0.750000 0 . 1
Be Be17 1 0.500000 0.149127 0.500000 0 . 1
Be Be18 1 0.149127 0.500000 0.500000 0 . 1
Be Be19 1 0.850873 0.500000 0.500000 0 . 1
Be Be20 1 0.500000 0.850873 0.500000 0 . 1
Be Be21 1 0.500000 0.711449 0.000000 0 . 1
Be Be22 1 0.711449 0.500000 0.000000 0 . 1
Be Be23 1 0.288551 0.500000 0.000000 0 . 1
Be Be24 1 0.500000 0.288551 0.000000 0 . 1
Mo Mo25 1 0.000000 0.000000 0.000000 0 . 1
Mo Mo26 1 0.500000 0.500000 0.500000 0 . 1
| Be24 Mo2
1.0
7.218830 0.000000 0.000000
0.000000 7.218830 0.000000
0.000000 0.000000 4.204976
Be Mo
24 2
direct
0.750000 0.750000 0.750000 Be
0.750000 0.250000 0.750000 Be
0.750000 0.250000 0.250000 Be
0.750000 0.750000 0.250000 Be
0.000000 0.649127 0.000000 Be
0.649127 0.000000 0.000000 Be
0.350873 0.000000 0.000000 Be
0.000000 0.350873 0.000000 Be
0.000000 0.211449 0.500000 Be
0.211449 0.000000 0.500000 Be
0.788551 0.000000 0.500000 Be
0.000000 0.788551 0.500000 Be
0.250000 0.250000 0.250000 Be
0.250000 0.750000 0.250000 Be
0.250000 0.750000 0.750000 Be
0.250000 0.250000 0.750000 Be
0.500000 0.149127 0.500000 Be
0.149127 0.500000 0.500000 Be
0.850873 0.500000 0.500000 Be
0.500000 0.850873 0.500000 Be
0.500000 0.711449 0.000000 Be
0.711449 0.500000 0.000000 Be
0.288551 0.500000 0.000000 Be
0.500000 0.288551 0.000000 Be
0.000000 0.000000 0.000000 Mo
0.500000 0.500000 0.500000 Mo | 0.087415 | 148.629099 | 149.924021 | 151.218943 | 140.502356 | 140.522799 | 140.543242 | 0.106493 | [[ 2.68610597e-03 5.12868242e-05 -4.00244882e-04 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 5.12868242e-05 2.68611368e-03 -4.00245641e-04 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[-4.00244882e-04 -4.00245641e-04 3.24350614e-03 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 6.67800675e-03
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
6.67801758e-03 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 7.79819096e-03]] | [[ 3.79259820e+02 -2.72856625e-01 4.67665500e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[-2.72856625e-01 3.79258737e+02 4.67665052e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 4.67665500e+01 4.67665052e+01 3.19850223e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.49745281e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.49745038e+02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.28234870e+02]] | [[ 3.79259820e+02 -2.72856625e-01 4.67665500e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[-2.72856625e-01 3.79258737e+02 4.67665052e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 4.67665500e+01 4.67665052e+01 3.19850223e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.49745281e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.49745038e+02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.28234870e+02]] |
mp-1479 | BP | 8 | 216 | 94.028605 | Full Formula (B4 P4)
Reduced Formula: BP
abc : 4.547297 4.547297 4.547297
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- ---- ----
0 B 0 0 0
1 B 0 0.5 0.5
2 B 0.5 0 0.5
3 B 0.5 0.5 0
4 P 0.25 0.75 0.75
5 P 0.25 0.25 0.25
6 P 0.75 0.75 0.25
7 P 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_BP
_symmetry_space_group_name_H-M F-43m
_cell_length_a 4.54729711
_cell_length_b 4.54729711
_cell_length_c 4.54729711
_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 BP
_chemical_formula_sum 'B4 P4'
_cell_volume 94.0286049612
_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
B B1 1 0.000000 0.000000 0.000000 0 . 1
B B2 1 0.000000 0.500000 0.500000 0 . 1
B B3 1 0.500000 0.000000 0.500000 0 . 1
B B4 1 0.500000 0.500000 0.000000 0 . 1
P P5 1 0.250000 0.750000 0.750000 0 . 1
P P6 1 0.250000 0.250000 0.250000 0 . 1
P P7 1 0.750000 0.750000 0.250000 0 . 1
P P8 1 0.750000 0.250000 0.750000 0 . 1
| B4 P4
1.0
4.547297 0.000000 0.000000
0.000000 4.547297 0.000000
0.000000 0.000000 4.547297
B P
4 4
direct
0.000000 0.000000 0.000000 B
0.000000 0.500000 0.500000 B
0.500000 0.000000 0.500000 B
0.500000 0.500000 0.000000 B
0.250000 0.750000 0.750000 P
0.250000 0.250000 0.250000 P
0.750000 0.750000 0.250000 P
0.750000 0.250000 0.750000 P | 0.137434 | 159.904477 | 162.102106 | 164.299735 | 160.518114 | 160.518114 | 160.518114 | 0.122231 | [[ 0.00320853 -0.00056596 -0.00056596 0. 0. 0. ]
[-0.00056596 0.00320853 -0.00056596 0. 0. 0. ]
[-0.00056596 -0.00056596 0.00320853 0. 0. 0. ]
[ 0. 0. 0. 0.00539024 0. 0. ]
[ 0. 0. 0. 0. 0.00539021 0. ]
[ 0. 0. 0. 0. 0. 0.00539024]] | [[337.14243918 72.20613021 72.2060512 0. 0.
0. ]
[ 72.20613021 337.14213904 72.20603803 0. 0.
0. ]
[ 72.2060512 72.20603803 337.14201042 0. 0.
0. ]
[ 0. 0. 0. 185.5206538 0.
0. ]
[ 0. 0. 0. 0. 185.52137001
0. ]
[ 0. 0. 0. 0. 0.
185.52052976]] | [[337.14243918 72.20613021 72.2060512 0. 0.
0. ]
[ 72.20613021 337.14213904 72.20603803 0. 0.
0. ]
[ 72.2060512 72.20603803 337.14201042 0. 0.
0. ]
[ 0. 0. 0. 185.5206538 0.
0. ]
[ 0. 0. 0. 0. 185.52137001
0. ]
[ 0. 0. 0. 0. 0.
185.52052976]] |
mp-14793 | Mg2SiPt | 8 | 194 | 137.691918 | Full Formula (Mg4 Si2 Pt2)
Reduced Formula: Mg2SiPt
abc : 4.310352 4.310352 8.557608
angles: 90.000000 90.000000 120.000002
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Mg 0.333333 0.666667 0.584084
1 Mg 0.666667 0.333333 0.084084
2 Mg 0.666667 0.333333 0.415916
3 Mg 0.333333 0.666667 0.915916
4 Si 0 0 0.75
5 Si 0 0 0.25
6 Pt 0.666667 0.333333 0.75
7 Pt 0.333333 0.666667 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_Mg2SiPt
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 4.31035207
_cell_length_b 4.31035168116
_cell_length_c 8.55760784
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000003061
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Mg2SiPt
_chemical_formula_sum 'Mg4 Si2 Pt2'
_cell_volume 137.69191797
_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 0.333333 0.666667 0.584084 0 . 1
Mg Mg2 1 0.666667 0.333333 0.084084 0 . 1
Mg Mg3 1 0.666667 0.333333 0.415916 0 . 1
Mg Mg4 1 0.333333 0.666667 0.915916 0 . 1
Si Si5 1 0.000000 0.000000 0.750000 0 . 1
Si Si6 1 0.000000 0.000000 0.250000 0 . 1
Pt Pt7 1 0.666667 0.333333 0.750000 0 . 1
Pt Pt8 1 0.333333 0.666667 0.250000 0 . 1
| Mg4 Si2 Pt2
1.0
4.310352 0.000000 0.000000
-2.155176 3.732874 0.000000
0.000000 0.000000 8.557608
Mg Si Pt
4 2 2
direct
0.333333 0.666667 0.584084 Mg
0.666667 0.333333 0.084084 Mg
0.666667 0.333333 0.415916 Mg
0.333333 0.666667 0.915916 Mg
0.000000 0.000000 0.750000 Si
0.000000 0.000000 0.250000 Si
0.666667 0.333333 0.750000 Pt
0.333333 0.666667 0.250000 Pt | 0.233984 | 58.756718 | 59.735163 | 60.713608 | 95.413164 | 98.631403 | 101.849641 | 0.248045 | [[ 0.00594458 -0.00254751 -0.00075894 0. 0. 0. ]
[-0.00254751 0.00595059 -0.00076594 0. 0. 0. ]
[-0.00075894 -0.00076594 0.00673035 0. 0. 0. ]
[ 0. 0. 0. 0.01871732 0. 0. ]
[ 0. 0. 0. 0. 0.01862373 0. ]
[ 0. 0. 0. 0. 0. 0.01749172]] | [[213.86502829 96.06936938 35.04926339 0. 0.
0. ]
[ 96.06936938 213.7036898 35.15354954 0. 0.
0. ]
[ 35.04926339 35.15354954 156.53368391 0. 0.
0. ]
[ 0. 0. 0. 53.42644496 0.
0. ]
[ 0. 0. 0. 0. 53.69494619
0. ]
[ 0. 0. 0. 0. 0.
57.16990643]] | [[213.86502829 96.06936938 35.04926339 0. 0.
0. ]
[ 96.06936938 213.7036898 35.15354954 0. 0.
0. ]
[ 35.04926339 35.15354954 156.53368391 0. 0.
0. ]
[ 0. 0. 0. 53.42644496 0.
0. ]
[ 0. 0. 0. 0. 53.69494619
0. ]
[ 0. 0. 0. 0. 0.
57.16990643]] |
mp-1483 | SiRh | 8 | 198 | 105.842483 | Full Formula (Si4 Rh4)
Reduced Formula: SiRh
abc : 4.730278 4.730278 4.730278
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.158162 0.341838 0.658162
1 Si 0.341838 0.658162 0.158162
2 Si 0.658162 0.158162 0.341838
3 Si 0.841838 0.841838 0.841838
4 Rh 0.847663 0.652337 0.347663
5 Rh 0.652337 0.347663 0.847663
6 Rh 0.347663 0.847663 0.652337
7 Rh 0.152337 0.152337 0.152337 | #\#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_SiRh
_symmetry_space_group_name_H-M 'P2_13'
_cell_length_a 4.73027808
_cell_length_b 4.73027808
_cell_length_c 4.73027808
_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 198
_chemical_formula_structural SiRh
_chemical_formula_sum 'Si4 Rh4'
_cell_volume 105.842482465
_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 0.158162 0.341838 0.658162 0 . 1
Si Si2 1 0.341838 0.658162 0.158162 0 . 1
Si Si3 1 0.658162 0.158162 0.341838 0 . 1
Si Si4 1 0.841838 0.841838 0.841838 0 . 1
Rh Rh5 1 0.847663 0.652337 0.347663 0 . 1
Rh Rh6 1 0.652337 0.347663 0.847663 0 . 1
Rh Rh7 1 0.347663 0.847663 0.652337 0 . 1
Rh Rh8 1 0.152337 0.152337 0.152337 0 . 1
| Si4 Rh4
1.0
4.730278 0.000000 0.000000
0.000000 4.730278 0.000000
0.000000 0.000000 4.730278
Si Rh
4 4
direct
0.158162 0.341838 0.658162 Si
0.341838 0.658162 0.158162 Si
0.658162 0.158162 0.341838 Si
0.841838 0.841838 0.841838 Si
0.847663 0.652337 0.347663 Rh
0.652337 0.347663 0.847663 Rh
0.347663 0.847663 0.652337 Rh
0.152337 0.152337 0.152337 Rh | 0.062565 | 82.768907 | 83.286751 | 83.804594 | 221.451352 | 221.451359 | 221.451366 | 0.332901 | [[ 0.00509077 -0.00179262 -0.00179273 0. 0. 0. ]
[-0.00179262 0.0050901 -0.00179139 0. 0. 0. ]
[-0.00179273 -0.00179139 0.00508828 0. 0. 0. ]
[ 0. 0. 0. 0.01093131 0. 0. ]
[ 0. 0. 0. 0. 0.01101856 0. ]
[ 0. 0. 0. 0. 0. 0.01093144]] | [[318.29061097 172.99651432 173.04759515 0. 0.
0. ]
[172.99651432 318.2713156 173.00257354 0. 0.
0. ]
[173.04759515 173.00257354 318.40700107 0. 0.
0. ]
[ 0. 0. 0. 91.48033791 0.
0. ]
[ 0. 0. 0. 0. 90.75592266
0. ]
[ 0. 0. 0. 0. 0.
91.47929356]] | [[318.29061097 172.99651432 173.04759515 0. 0.
0. ]
[172.99651432 318.2713156 173.00257354 0. 0.
0. ]
[173.04759515 173.00257354 318.40700107 0. 0.
0. ]
[ 0. 0. 0. 91.48033791 0.
0. ]
[ 0. 0. 0. 0. 90.75592266
0. ]
[ 0. 0. 0. 0. 0.
91.47929356]] |
mp-1487 | AlNi | 2 | 221 | 24.232718 | Full Formula (Al1 Ni1)
Reduced Formula: AlNi
abc : 2.893792 2.893792 2.893792
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Al 0.5 0.5 0.5
1 Ni 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_AlNi
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 2.89379243
_cell_length_b 2.89379243
_cell_length_c 2.89379243
_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 AlNi
_chemical_formula_sum 'Al1 Ni1'
_cell_volume 24.2327180148
_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 0.500000 0.500000 0.500000 0 . 1
Ni Ni2 1 0.000000 0.000000 0.000000 0 . 1
| Al1 Ni1
1.0
2.893792 0.000000 0.000000
0.000000 2.893792 0.000000
0.000000 0.000000 2.893792
Al Ni
1 1
direct
0.500000 0.500000 0.500000 Al
0.000000 0.000000 0.000000 Ni | 1.989467 | 59.995981 | 71.931984 | 83.867988 | 161.578573 | 161.578573 | 161.578573 | 0.306172 | [[ 0.01029074 -0.00411387 -0.00411387 0. 0. 0. ]
[-0.00411387 0.01029082 -0.00411393 0. 0. 0. ]
[-0.00411387 -0.00411393 0.01029072 0. 0. 0. ]
[ 0. 0. 0. 0.00857345 0. 0. ]
[ 0. 0. 0. 0. 0.00857343 0. ]
[ 0. 0. 0. 0. 0. 0.00857345]] | [[207.85969712 138.43729595 138.43813564 0. 0.
0. ]
[138.43729595 207.85893557 138.43825575 0. 0.
0. ]
[138.43813564 138.43825575 207.86114608 0. 0.
0. ]
[ 0. 0. 0. 116.63921612 0.
0. ]
[ 0. 0. 0. 0. 116.63947181
0. ]
[ 0. 0. 0. 0. 0.
116.63921926]] | [[207.85969712 138.43729595 138.43813564 0. 0.
0. ]
[138.43729595 207.85893557 138.43825575 0. 0.
0. ]
[138.43813564 138.43825575 207.86114608 0. 0.
0. ]
[ 0. 0. 0. 116.63921612 0.
0. ]
[ 0. 0. 0. 0. 116.63947181
0. ]
[ 0. 0. 0. 0. 0.
116.63921926]] |
mp-149 | Si | 8 | 227 | 163.541262 | Full Formula (Si8)
Reduced Formula: Si
abc : 5.468595 5.468595 5.468595
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ----- ----- -----
0 Si 0.375 0.375 0.375
1 Si 0.125 0.125 0.625
2 Si 0.375 0.875 0.875
3 Si 0.125 0.625 0.125
4 Si 0.875 0.375 0.875
5 Si 0.625 0.125 0.125
6 Si 0.875 0.875 0.375
7 Si 0.625 0.625 0.625 | #\#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_Si
_symmetry_space_group_name_H-M Fd-3m
_cell_length_a 5.46859526
_cell_length_b 5.46859526
_cell_length_c 5.46859526
_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 Si
_chemical_formula_sum Si8
_cell_volume 163.541262124
_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
Si Si1 1 0.375000 0.375000 0.375000 0 . 1
Si Si2 1 0.125000 0.125000 0.625000 0 . 1
Si Si3 1 0.375000 0.875000 0.875000 0 . 1
Si Si4 1 0.125000 0.625000 0.125000 0 . 1
Si Si5 1 0.875000 0.375000 0.875000 0 . 1
Si Si6 1 0.625000 0.125000 0.125000 0 . 1
Si Si7 1 0.875000 0.875000 0.375000 0 . 1
Si Si8 1 0.625000 0.625000 0.625000 0 . 1
| Si8
1.0
5.468595 0.000000 0.000000
0.000000 5.468595 0.000000
0.000000 0.000000 5.468595
Si
8
direct
0.375000 0.375000 0.375000 Si
0.125000 0.125000 0.625000 Si
0.375000 0.875000 0.875000 Si
0.125000 0.625000 0.125000 Si
0.875000 0.375000 0.875000 Si
0.625000 0.125000 0.125000 Si
0.875000 0.875000 0.375000 Si
0.625000 0.625000 0.625000 Si | 0.301431 | 59.371392 | 61.161032 | 62.950671 | 83.011284 | 83.011284 | 83.011284 | 0.204245 | [[ 0.00867425 -0.00232937 -0.00232937 0. 0. 0. ]
[-0.00232937 0.00867426 -0.00232937 0. 0. 0. ]
[-0.00232937 -0.00232937 0.00867426 0. 0. 0. ]
[ 0. 0. 0. 0.01340031 0. 0. ]
[ 0. 0. 0. 0. 0.01339999 0. ]
[ 0. 0. 0. 0. 0. 0.01340084]] | [[143.59747368 52.71822399 52.7182605 0. 0.
0. ]
[ 52.71822399 143.59734691 52.71821745 0. 0.
0. ]
[ 52.7182605 52.71821745 143.59732859 0. 0.
0. ]
[ 0. 0. 0. 74.62512568 0.
0. ]
[ 0. 0. 0. 0. 74.62690286
0. ]
[ 0. 0. 0. 0. 0.
74.62217889]] | [[143.59747368 52.71822399 52.7182605 0. 0.
0. ]
[ 52.71822399 143.59734691 52.71821745 0. 0.
0. ]
[ 52.7182605 52.71821745 143.59732859 0. 0.
0. ]
[ 0. 0. 0. 74.62512568 0.
0. ]
[ 0. 0. 0. 0. 74.62690286
0. ]
[ 0. 0. 0. 0. 0.
74.62217889]] |
mp-1490 | AlAu4 | 20 | 198 | 351.514203 | Full Formula (Al4 Au16)
Reduced Formula: AlAu4
abc : 7.057447 7.057447 7.057447
angles: 90.000000 90.000000 90.000000
Sites (20)
# SP a b c
--- ---- -------- -------- --------
0 Al 0.063614 0.063614 0.063614
1 Al 0.436386 0.936386 0.563614
2 Al 0.563614 0.436386 0.936386
3 Al 0.936386 0.563614 0.436386
4 Au 0.682593 0.682593 0.682593
5 Au 0.817407 0.317407 0.182593
6 Au 0.182593 0.817407 0.317407
7 Au 0.317407 0.182593 0.817407
8 Au 0.785051 0.948926 0.386285
9 Au 0.386285 0.785051 0.948926
10 Au 0.948926 0.386285 0.785051
11 Au 0.551074 0.613715 0.285051
12 Au 0.886285 0.714949 0.051074
13 Au 0.051074 0.886285 0.714949
14 Au 0.113715 0.214949 0.448926
15 Au 0.613715 0.285051 0.551074
16 Au 0.448926 0.113715 0.214949
17 Au 0.285051 0.551074 0.613715
18 Au 0.214949 0.448926 0.113715
19 Au 0.714949 0.051074 0.886285 | #\#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_AlAu4
_symmetry_space_group_name_H-M 'P2_13'
_cell_length_a 7.05744701
_cell_length_b 7.05744701
_cell_length_c 7.05744701
_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 198
_chemical_formula_structural AlAu4
_chemical_formula_sum 'Al4 Au16'
_cell_volume 351.514203392
_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
Al Al1 1 0.063614 0.063614 0.063614 0 . 1
Al Al2 1 0.436386 0.936386 0.563614 0 . 1
Al Al3 1 0.563614 0.436386 0.936386 0 . 1
Al Al4 1 0.936386 0.563614 0.436386 0 . 1
Au Au5 1 0.682593 0.682593 0.682593 0 . 1
Au Au6 1 0.817407 0.317407 0.182593 0 . 1
Au Au7 1 0.182593 0.817407 0.317407 0 . 1
Au Au8 1 0.317407 0.182593 0.817407 0 . 1
Au Au9 1 0.785051 0.948926 0.386285 0 . 1
Au Au10 1 0.386285 0.785051 0.948926 0 . 1
Au Au11 1 0.948926 0.386285 0.785051 0 . 1
Au Au12 1 0.551074 0.613715 0.285051 0 . 1
Au Au13 1 0.886285 0.714949 0.051074 0 . 1
Au Au14 1 0.051074 0.886285 0.714949 0 . 1
Au Au15 1 0.113715 0.214949 0.448926 0 . 1
Au Au16 1 0.613715 0.285051 0.551074 0 . 1
Au Au17 1 0.448926 0.113715 0.214949 0 . 1
Au Au18 1 0.285051 0.551074 0.613715 0 . 1
Au Au19 1 0.214949 0.448926 0.113715 0 . 1
Au Au20 1 0.714949 0.051074 0.886285 0 . 1
| Al4 Au16
1.0
7.057447 0.000000 0.000000
0.000000 7.057447 0.000000
0.000000 0.000000 7.057447
Al Au
4 16
direct
0.063614 0.063614 0.063614 Al
0.436386 0.936386 0.563614 Al
0.563614 0.436386 0.936386 Al
0.936386 0.563614 0.436386 Al
0.682593 0.682593 0.682593 Au
0.817407 0.317407 0.182593 Au
0.182593 0.817407 0.317407 Au
0.317407 0.182593 0.817407 Au
0.785051 0.948926 0.386285 Au
0.386285 0.785051 0.948926 Au
0.948926 0.386285 0.785051 Au
0.551074 0.613715 0.285051 Au
0.886285 0.714949 0.051074 Au
0.051074 0.886285 0.714949 Au
0.113715 0.214949 0.448926 Au
0.613715 0.285051 0.551074 Au
0.448926 0.113715 0.214949 Au
0.285051 0.551074 0.613715 Au
0.214949 0.448926 0.113715 Au
0.714949 0.051074 0.886285 Au | 2.271682 | 12.83014 | 15.74474 | 18.65934 | 126.654958 | 126.654958 | 126.654958 | 0.440317 | [[ 0.04680041 -0.02209724 -0.02207213 0. 0. 0. ]
[-0.02209724 0.04679226 -0.0220632 0. 0. 0. ]
[-0.02207213 -0.0220632 0.04676795 0. 0. 0. ]
[ 0. 0. 0. 0.0381598 0. 0. ]
[ 0. 0. 0. 0. 0.03793218 0. ]
[ 0. 0. 0. 0. 0. 0.03815778]] | [[136.33574704 121.82008723 121.81337766 0. 0.
0. ]
[121.82008723 136.33470778 121.8101148 0. 0.
0. ]
[121.81337766 121.8101148 136.33700566 0. 0.
0. ]
[ 0. 0. 0. 26.20558997 0.
0. ]
[ 0. 0. 0. 0. 26.36283977
0. ]
[ 0. 0. 0. 0. 0.
26.20697488]] | [[136.33574704 121.82008723 121.81337766 0. 0.
0. ]
[121.82008723 136.33470778 121.8101148 0. 0.
0. ]
[121.81337766 121.8101148 136.33700566 0. 0.
0. ]
[ 0. 0. 0. 26.20558997 0.
0. ]
[ 0. 0. 0. 0. 26.36283977
0. ]
[ 0. 0. 0. 0. 0.
26.20697488]] |
mp-1500 | BaS | 8 | 225 | 269.338441 | Full Formula (Ba4 S4)
Reduced Formula: BaS
abc : 6.458021 6.458021 6.458021
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- --- --- ---
0 Ba 0 0 0
1 Ba 0 0.5 0.5
2 Ba 0.5 0 0.5
3 Ba 0.5 0.5 0
4 S 0.5 0 0
5 S 0.5 0.5 0.5
6 S 0 0 0.5
7 S 0 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_BaS
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 6.45802092
_cell_length_b 6.45802092
_cell_length_c 6.45802092
_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 BaS
_chemical_formula_sum 'Ba4 S4'
_cell_volume 269.338441374
_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
Ba Ba1 1 0.000000 0.000000 0.000000 0 . 1
Ba Ba2 1 0.000000 0.500000 0.500000 0 . 1
Ba Ba3 1 0.500000 0.000000 0.500000 0 . 1
Ba Ba4 1 0.500000 0.500000 0.000000 0 . 1
S S5 1 0.500000 0.000000 0.000000 0 . 1
S S6 1 0.500000 0.500000 0.500000 0 . 1
S S7 1 0.000000 0.000000 0.500000 0 . 1
S S8 1 0.000000 0.500000 0.000000 0 . 1
| Ba4 S4
1.0
6.458021 0.000000 0.000000
0.000000 6.458021 0.000000
0.000000 0.000000 6.458021
Ba S
4 4
direct
0.000000 0.000000 0.000000 Ba
0.000000 0.500000 0.500000 Ba
0.500000 0.000000 0.500000 Ba
0.500000 0.500000 0.000000 Ba
0.500000 0.000000 0.000000 S
0.500000 0.500000 0.500000 S
0.000000 0.000000 0.500000 S
0.000000 0.500000 0.000000 S | 0.55613 | 23.55829 | 24.868438 | 26.178586 | 41.390191 | 41.390191 | 41.390191 | 0.249712 | [[ 0.01169385 -0.00182023 -0.0018202 0. 0. 0. ]
[-0.00182023 0.01169385 -0.00182021 0. 0. 0. ]
[-0.0018202 -0.00182021 0.01169391 0. 0. 0. ]
[ 0. 0. 0. 0.05272769 0. 0. ]
[ 0. 0. 0. 0. 0.0527277 0. ]
[ 0. 0. 0. 0. 0. 0.05272777]] | [[90.72157006 16.72474041 16.72444102 0. 0. 0. ]
[16.72474041 90.72165285 16.7245269 0. 0. 0. ]
[16.72444102 16.7245269 90.72107768 0. 0. 0. ]
[ 0. 0. 0. 18.96536591 0. 0. ]
[ 0. 0. 0. 0. 18.96536282 0. ]
[ 0. 0. 0. 0. 0. 18.96533697]] | [[90.72157006 16.72474041 16.72444102 0. 0. 0. ]
[16.72474041 90.72165285 16.7245269 0. 0. 0. ]
[16.72444102 16.7245269 90.72107768 0. 0. 0. ]
[ 0. 0. 0. 18.96536591 0. 0. ]
[ 0. 0. 0. 0. 18.96536282 0. ]
[ 0. 0. 0. 0. 0. 18.96533697]] |
mp-1501 | Al3Pt5 | 16 | 55 | 238.638499 | Full Formula (Al6 Pt10)
Reduced Formula: Al3Pt5
abc : 4.009843 5.469517 10.880882
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- --- -------- --------
0 Al 0.5 0.181181 0.640035
1 Al 0.5 0.818819 0.359965
2 Al 0.5 0.681181 0.859965
3 Al 0.5 0.318819 0.140035
4 Al 0 0.5 0.5
5 Al 0 0 0
6 Pt 0.5 0.293015 0.392877
7 Pt 0.5 0.706985 0.607123
8 Pt 0.5 0.793015 0.107123
9 Pt 0.5 0.206985 0.892877
10 Pt 0 0.428737 0.730953
11 Pt 0 0.571263 0.269047
12 Pt 0 0.928737 0.769047
13 Pt 0 0.071263 0.230953
14 Pt 0 0.5 0
15 Pt 0 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_Al3Pt5
_symmetry_space_group_name_H-M Pmcb
_cell_length_a 4.00984339
_cell_length_b 5.46951748
_cell_length_c 10.88088157
_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 55
_chemical_formula_structural Al3Pt5
_chemical_formula_sum 'Al6 Pt10'
_cell_volume 238.638499141
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Al Al1 1 0.500000 0.181181 0.640035 0 . 1
Al Al2 1 0.500000 0.818819 0.359965 0 . 1
Al Al3 1 0.500000 0.681181 0.859965 0 . 1
Al Al4 1 0.500000 0.318819 0.140035 0 . 1
Al Al5 1 0.000000 0.500000 0.500000 0 . 1
Al Al6 1 0.000000 0.000000 0.000000 0 . 1
Pt Pt7 1 0.500000 0.293015 0.392877 0 . 1
Pt Pt8 1 0.500000 0.706985 0.607123 0 . 1
Pt Pt9 1 0.500000 0.793015 0.107123 0 . 1
Pt Pt10 1 0.500000 0.206985 0.892877 0 . 1
Pt Pt11 1 0.000000 0.428737 0.730953 0 . 1
Pt Pt12 1 0.000000 0.571263 0.269047 0 . 1
Pt Pt13 1 0.000000 0.928737 0.769047 0 . 1
Pt Pt14 1 0.000000 0.071263 0.230953 0 . 1
Pt Pt15 1 0.000000 0.500000 0.000000 0 . 1
Pt Pt16 1 0.000000 0.000000 0.500000 0 . 1
| Al6 Pt10
1.0
4.009843 0.000000 0.000000
0.000000 5.469517 0.000000
0.000000 0.000000 10.880882
Al Pt
6 10
direct
0.500000 0.181181 0.640035 Al
0.500000 0.818819 0.359965 Al
0.500000 0.681181 0.859965 Al
0.500000 0.318819 0.140035 Al
0.000000 0.500000 0.500000 Al
0.000000 0.000000 0.000000 Al
0.500000 0.293015 0.392877 Pt
0.500000 0.706985 0.607123 Pt
0.500000 0.793015 0.107123 Pt
0.500000 0.206985 0.892877 Pt
0.000000 0.428737 0.730953 Pt
0.000000 0.571263 0.269047 Pt
0.000000 0.928737 0.769047 Pt
0.000000 0.071263 0.230953 Pt
0.000000 0.500000 0.000000 Pt
0.000000 0.000000 0.500000 Pt | 0.361127 | 60.094296 | 62.243462 | 64.392628 | 198.477364 | 198.824169 | 199.170975 | 0.358262 | [[ 0.00500498 -0.00098172 -0.00235354 0. 0. 0. ]
[-0.00098172 0.00569487 -0.002754 0. 0. 0. ]
[-0.00235354 -0.002754 0.00651704 0. 0. 0. ]
[ 0. 0. 0. 0.01592847 0. 0. ]
[ 0. 0. 0. 0. 0.01188507 0. ]
[ 0. 0. 0. 0. 0. 0.02431415]] | [[303.67082299 132.45048544 165.63813309 0. 0.
0. ]
[132.45048544 278.46866102 165.50929833 0. 0.
0. ]
[165.63813309 165.50929833 283.20345418 0. 0.
0. ]
[ 0. 0. 0. 62.78066364 0.
0. ]
[ 0. 0. 0. 0. 84.13915624
0. ]
[ 0. 0. 0. 0. 0.
41.12831492]] | [[283.20345418 165.63813309 165.50929833 0. 0.
0. ]
[165.63813309 303.67082299 132.45048544 0. 0.
0. ]
[165.50929833 132.45048544 278.46866102 0. 0.
0. ]
[ 0. 0. 0. 41.12831492 0.
0. ]
[ 0. 0. 0. 0. 62.78066364
0. ]
[ 0. 0. 0. 0. 0.
84.13915624]] |
mp-1502 | Al2Pt | 12 | 225 | 210.24307 | Full Formula (Al8 Pt4)
Reduced Formula: Al2Pt
abc : 5.946214 5.946214 5.946214
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- ---- ----
0 Al 0.75 0.25 0.25
1 Al 0.25 0.75 0.75
2 Al 0.75 0.75 0.75
3 Al 0.25 0.25 0.25
4 Al 0.25 0.25 0.75
5 Al 0.75 0.75 0.25
6 Al 0.25 0.75 0.25
7 Al 0.75 0.25 0.75
8 Pt 0 0 0
9 Pt 0 0.5 0.5
10 Pt 0.5 0 0.5
11 Pt 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_Al2Pt
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 5.94621438
_cell_length_b 5.94621438
_cell_length_c 5.94621438
_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 Al2Pt
_chemical_formula_sum 'Al8 Pt4'
_cell_volume 210.243069516
_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
Al Al1 1 0.750000 0.250000 0.250000 0 . 1
Al Al2 1 0.250000 0.750000 0.750000 0 . 1
Al Al3 1 0.750000 0.750000 0.750000 0 . 1
Al Al4 1 0.250000 0.250000 0.250000 0 . 1
Al Al5 1 0.250000 0.250000 0.750000 0 . 1
Al Al6 1 0.750000 0.750000 0.250000 0 . 1
Al Al7 1 0.250000 0.750000 0.250000 0 . 1
Al Al8 1 0.750000 0.250000 0.750000 0 . 1
Pt Pt9 1 0.000000 0.000000 0.000000 0 . 1
Pt Pt10 1 0.000000 0.500000 0.500000 0 . 1
Pt Pt11 1 0.500000 0.000000 0.500000 0 . 1
Pt Pt12 1 0.500000 0.500000 0.000000 0 . 1
| Al8 Pt4
1.0
5.946214 0.000000 0.000000
0.000000 5.946214 0.000000
0.000000 0.000000 5.946214
Al Pt
8 4
direct
0.750000 0.250000 0.250000 Al
0.250000 0.750000 0.750000 Al
0.750000 0.750000 0.750000 Al
0.250000 0.250000 0.250000 Al
0.250000 0.250000 0.750000 Al
0.750000 0.750000 0.250000 Al
0.250000 0.750000 0.250000 Al
0.750000 0.250000 0.750000 Al
0.000000 0.000000 0.000000 Pt
0.000000 0.500000 0.500000 Pt
0.500000 0.000000 0.500000 Pt
0.500000 0.500000 0.000000 Pt | 0.149189 | 38.019882 | 38.587097 | 39.154312 | 128.642752 | 128.642752 | 128.642752 | 0.363655 | [[ 0.01152335 -0.00446616 -0.00446611 0. 0. 0. ]
[-0.00446616 0.01152338 -0.0044661 0. 0. 0. ]
[-0.00446611 -0.0044661 0.01152347 0. 0. 0. ]
[ 0. 0. 0. 0.02251734 0. 0. ]
[ 0. 0. 0. 0. 0.02251733 0. ]
[ 0. 0. 0. 0. 0. 0.02251737]] | [[170.33787796 107.79662597 107.79547959 0. 0.
0. ]
[107.79662597 170.33725816 107.79520455 0. 0.
0. ]
[107.79547959 107.79520455 170.33501399 0. 0.
0. ]
[ 0. 0. 0. 44.4102129 0.
0. ]
[ 0. 0. 0. 0. 44.4102378
0. ]
[ 0. 0. 0. 0. 0.
44.41016466]] | [[170.33787796 107.79662597 107.79547959 0. 0.
0. ]
[107.79662597 170.33725816 107.79520455 0. 0.
0. ]
[107.79547959 107.79520455 170.33501399 0. 0.
0. ]
[ 0. 0. 0. 44.4102129 0.
0. ]
[ 0. 0. 0. 0. 44.4102378
0. ]
[ 0. 0. 0. 0. 0.
44.41016466]] |
mp-1526 | TiHg | 2 | 123 | 38.058556 | Full Formula (Ti1 Hg1)
Reduced Formula: TiHg
abc : 3.049584 3.049584 4.092334
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Ti 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_TiHg
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 3.0495843
_cell_length_b 3.0495843
_cell_length_c 4.09233353
_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 TiHg
_chemical_formula_sum 'Ti1 Hg1'
_cell_volume 38.0585561534
_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
Hg Hg2 1 0.000000 0.000000 0.000000 0 . 1
| Ti1 Hg1
1.0
3.049584 0.000000 0.000000
0.000000 3.049584 0.000000
0.000000 0.000000 4.092334
Ti Hg
1 1
direct
0.500000 0.500000 0.500000 Ti
0.000000 0.000000 0.000000 Hg | 1.030095 | 44.21269 | 48.764318 | 53.315946 | 104.164875 | 104.196657 | 104.228439 | 0.297577 | [[ 8.60827663e-03 3.94845154e-05 -5.31156521e-03 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 3.94845154e-05 8.60828332e-03 -5.31154081e-03 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[-5.31156521e-03 -5.31154081e-03 1.35508482e-02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.33405409e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.33405111e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 3.12739460e-02]] | [[169.86404083 53.16118759 87.41974875 0. 0.
0. ]
[ 53.16118759 169.86336892 87.41927526 0. 0.
0. ]
[ 87.41974875 87.41927526 142.32811937 0. 0.
0. ]
[ 0. 0. 0. 74.95947913 0.
0. ]
[ 0. 0. 0. 0. 74.95964651
0. ]
[ 0. 0. 0. 0. 0.
31.97549811]] | [[169.86404083 53.16118759 87.41974875 0. 0.
0. ]
[ 53.16118759 169.86336892 87.41927526 0. 0.
0. ]
[ 87.41974875 87.41927526 142.32811937 0. 0.
0. ]
[ 0. 0. 0. 74.95947913 0.
0. ]
[ 0. 0. 0. 0. 74.95964651
0. ]
[ 0. 0. 0. 0. 0.
31.97549811]] |
mp-153 | Mg | 2 | 194 | 45.749531 | Full Formula (Mg2)
Reduced Formula: Mg
abc : 3.197133 3.197132 5.168145
angles: 90.000000 90.000000 119.999996
Sites (2)
# SP a b c
--- ---- -------- -------- ----
0 Mg 0.333333 0.666667 0.25
1 Mg 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_Mg
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 3.19713273
_cell_length_b 3.1971322147
_cell_length_c 5.16814546
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999994881
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Mg
_chemical_formula_sum Mg2
_cell_volume 45.7495309437
_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 0.333333 0.666667 0.250000 0 . 1
Mg Mg2 1 0.666667 0.333333 0.750000 0 . 1
| Mg2
1.0
3.197133 0.000000 0.000000
-1.598566 2.768798 0.000000
0.000000 0.000000 5.168145
Mg
2
direct
0.333333 0.666667 0.250000 Mg
0.666667 0.333333 0.750000 Mg | 0.411682 | 16.643165 | 17.328317 | 18.013469 | 36.65107 | 36.651255 | 36.651441 | 0.295788 | [[ 3.15934694e-02 -1.81352457e-02 -4.41462648e-03 -1.10338559e-04
4.56737752e-05 0.00000000e+00]
[-1.81352457e-02 3.18330200e-02 -4.61395858e-03 1.05979701e-04
-2.62176062e-05 0.00000000e+00]
[-4.41462648e-03 -4.61395858e-03 1.81855053e-02 1.18944780e-06
-6.38209926e-06 0.00000000e+00]
[-1.10338559e-04 1.05979701e-04 1.18944780e-06 5.10018254e-02
-1.59513299e-07 0.00000000e+00]
[ 4.56737752e-05 -2.62176062e-05 -6.38209926e-06 -1.59513299e-07
5.02596572e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 5.41277045e-02]] | [[ 5.42598571e+01 3.40738213e+01 2.18169337e+01 4.60741617e-02
-2.87640900e-02 0.00000000e+00]
[ 3.40738213e+01 5.40110026e+01 2.19750709e+01 -3.90290300e-02
0.00000000e+00 0.00000000e+00]
[ 2.18169337e+01 2.19750709e+01 6.58604564e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 4.60741617e-02 -3.90290300e-02 0.00000000e+00 1.96073221e+01
0.00000000e+00 0.00000000e+00]
[-2.87640900e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.98966998e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.84748274e+01]] | [[ 5.42598571e+01 3.40738213e+01 2.18169337e+01 4.60741617e-02
-2.87640900e-02 0.00000000e+00]
[ 3.40738213e+01 5.40110026e+01 2.19750709e+01 -3.90290300e-02
0.00000000e+00 0.00000000e+00]
[ 2.18169337e+01 2.19750709e+01 6.58604564e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 4.60741617e-02 -3.90290300e-02 0.00000000e+00 1.96073221e+01
0.00000000e+00 0.00000000e+00]
[-2.87640900e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.98966998e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.84748274e+01]] |
mp-15322 | ScSiCu | 9 | 189 | 141.194136 | Full Formula (Sc3 Cu3 Si3)
Reduced Formula: ScCuSi
abc : 6.425371 6.425371 3.949022
angles: 90.000000 90.000000 120.000006
Sites (9)
# SP a b c
--- ---- -------- -------- ---
0 Sc 0.429713 0.429713 0.5
1 Sc 0.570287 0 0.5
2 Sc 0 0.570287 0.5
3 Cu 0 0.242937 0
4 Cu 0.242937 0 0
5 Cu 0.757063 0.757063 0
6 Si 0.666667 0.333333 0
7 Si 0.333333 0.666667 0
8 Si 0 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_ScSiCu
_symmetry_space_group_name_H-M P-62m
_cell_length_a 6.42537123
_cell_length_b 6.42537092099
_cell_length_c 3.94902248
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000001539
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 189
_chemical_formula_structural ScSiCu
_chemical_formula_sum 'Sc3 Si3 Cu3'
_cell_volume 141.194135547
_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
Sc Sc1 1 0.429713 0.429713 0.500000 0 . 1
Sc Sc2 1 0.570287 0.000000 0.500000 0 . 1
Sc Sc3 1 0.000000 0.570287 0.500000 0 . 1
Cu Cu4 1 0.000000 0.242937 0.000000 0 . 1
Cu Cu5 1 0.242937 0.000000 0.000000 0 . 1
Cu Cu6 1 0.757063 0.757063 0.000000 0 . 1
Si Si7 1 0.666667 0.333333 0.000000 0 . 1
Si Si8 1 0.333333 0.666667 0.000000 0 . 1
Si Si9 1 0.000000 0.000000 0.500000 0 . 1
| Sc3 Si3 Cu3
1.0
6.425371 0.000000 0.000000
-3.212686 5.564534 0.000000
0.000000 0.000000 3.949022
Sc Cu Si
3 3 3
direct
0.429713 0.429713 0.500000 Sc
0.570287 0.000000 0.500000 Sc
0.000000 0.570287 0.500000 Sc
0.000000 0.242937 0.000000 Cu
0.242937 0.000000 0.000000 Cu
0.757063 0.757063 0.000000 Cu
0.666667 0.333333 0.000000 Si
0.333333 0.666667 0.000000 Si
0.000000 0.000000 0.500000 Si | 0.18789 | 74.804515 | 76.170329 | 77.536143 | 111.836603 | 112.133283 | 112.429963 | 0.223064 | [[ 6.12674791e-03 -1.01428061e-03 -1.90409645e-03 0.00000000e+00
-2.62286219e-06 8.67536154e-07]
[-1.01428061e-03 6.15927100e-03 -1.87952490e-03 0.00000000e+00
-3.10310429e-06 8.56340969e-07]
[-1.90409645e-03 -1.87952490e-03 6.25140142e-03 0.00000000e+00
-2.12176823e-06 -2.84823636e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.05433008e-02
0.00000000e+00 0.00000000e+00]
[-2.62286219e-06 -3.10310429e-06 -2.12176823e-06 0.00000000e+00
1.05475851e-02 9.66710821e-10]
[ 8.67536154e-07 8.56340969e-07 -2.84823636e-06 0.00000000e+00
9.66710821e-10 1.46362364e-02]] | [[1.96205127e+02 5.56526109e+01 7.64939082e+01 0.00000000e+00
8.05508750e-02 0.00000000e+00]
[5.56526109e+01 1.94542854e+02 7.54416855e+01 0.00000000e+00
8.62496633e-02 0.00000000e+00]
[7.64939082e+01 7.54416855e+01 2.05945273e+02 0.00000000e+00
8.26449367e-02 3.11292933e-02]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 9.48469568e+01
0.00000000e+00 0.00000000e+00]
[8.05508750e-02 8.62496633e-02 8.26449367e-02 0.00000000e+00
9.48084936e+01 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 3.11292933e-02 0.00000000e+00
0.00000000e+00 6.83235814e+01]] | [[1.96205127e+02 5.56526109e+01 7.64939082e+01 0.00000000e+00
8.05508750e-02 0.00000000e+00]
[5.56526109e+01 1.94542854e+02 7.54416855e+01 0.00000000e+00
8.62496633e-02 0.00000000e+00]
[7.64939082e+01 7.54416855e+01 2.05945273e+02 0.00000000e+00
8.26449367e-02 3.11292933e-02]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 9.48469568e+01
0.00000000e+00 0.00000000e+00]
[8.05508750e-02 8.62496633e-02 8.26449367e-02 0.00000000e+00
9.48084936e+01 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 3.11292933e-02 0.00000000e+00
0.00000000e+00 6.83235814e+01]] |
mp-1545 | Nb3Rh | 8 | 223 | 139.499364 | Full Formula (Nb6 Rh2)
Reduced Formula: Nb3Rh
abc : 5.186297 5.186297 5.186297
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- ---- ----
0 Nb 0.25 0 0.5
1 Nb 0.75 0 0.5
2 Nb 0 0.5 0.25
3 Nb 0 0.5 0.75
4 Nb 0.5 0.75 0
5 Nb 0.5 0.25 0
6 Rh 0 0 0
7 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_Nb3Rh
_symmetry_space_group_name_H-M Pm-3n
_cell_length_a 5.18629731
_cell_length_b 5.18629731
_cell_length_c 5.18629731
_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 Nb3Rh
_chemical_formula_sum 'Nb6 Rh2'
_cell_volume 139.499364328
_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 0.250000 0.000000 0.500000 0 . 1
Nb Nb2 1 0.750000 0.000000 0.500000 0 . 1
Nb Nb3 1 0.000000 0.500000 0.250000 0 . 1
Nb Nb4 1 0.000000 0.500000 0.750000 0 . 1
Nb Nb5 1 0.500000 0.750000 0.000000 0 . 1
Nb Nb6 1 0.500000 0.250000 0.000000 0 . 1
Rh Rh7 1 0.000000 0.000000 0.000000 0 . 1
Rh Rh8 1 0.500000 0.500000 0.500000 0 . 1
| Nb6 Rh2
1.0
5.186297 0.000000 0.000000
0.000000 5.186297 0.000000
0.000000 0.000000 5.186297
Nb Rh
6 2
direct
0.250000 0.000000 0.500000 Nb
0.750000 0.000000 0.500000 Nb
0.000000 0.500000 0.250000 Nb
0.000000 0.500000 0.750000 Nb
0.500000 0.750000 0.000000 Nb
0.500000 0.250000 0.000000 Nb
0.000000 0.000000 0.000000 Rh
0.500000 0.500000 0.500000 Rh | 0.73974 | 82.908964 | 89.042069 | 95.175174 | 203.723981 | 203.723994 | 203.724007 | 0.309254 | [[ 0.00292316 -0.000643 -0.00064363 0. 0. 0. ]
[-0.000643 0.00292354 -0.00064349 0. 0. 0. ]
[-0.00064363 -0.00064349 0.00292213 0. 0. 0. ]
[ 0. 0. 0. 0.0153473 0. 0. ]
[ 0. 0. 0. 0. 0.01534736 0. ]
[ 0. 0. 0. 0. 0. 0.01534719]] | [[390.61987247 110.19046384 110.3032532 0. 0.
0. ]
[110.19046384 390.55889138 110.27676061 0. 0.
0. ]
[110.3032532 110.27676061 390.79634419 0. 0.
0. ]
[ 0. 0. 0. 65.15802634 0.
0. ]
[ 0. 0. 0. 0. 65.15780368
0. ]
[ 0. 0. 0. 0. 0.
65.15849436]] | [[390.61987247 110.19046384 110.3032532 0. 0.
0. ]
[110.19046384 390.55889138 110.27676061 0. 0.
0. ]
[110.3032532 110.27676061 390.79634419 0. 0.
0. ]
[ 0. 0. 0. 65.15802634 0.
0. ]
[ 0. 0. 0. 0. 65.15780368
0. ]
[ 0. 0. 0. 0. 0.
65.15849436]] |
mp-1550 | AlP | 8 | 216 | 167.085159 | Full Formula (Al4 P4)
Reduced Formula: AlP
abc : 5.507814 5.507814 5.507814
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- ---- ----
0 Al 0 0 0
1 Al 0 0.5 0.5
2 Al 0.5 0 0.5
3 Al 0.5 0.5 0
4 P 0.25 0.75 0.75
5 P 0.25 0.25 0.25
6 P 0.75 0.75 0.25
7 P 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_AlP
_symmetry_space_group_name_H-M F-43m
_cell_length_a 5.50781434
_cell_length_b 5.50781434
_cell_length_c 5.50781434
_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 AlP
_chemical_formula_sum 'Al4 P4'
_cell_volume 167.085159387
_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
Al Al1 1 0.000000 0.000000 0.000000 0 . 1
Al Al2 1 0.000000 0.500000 0.500000 0 . 1
Al Al3 1 0.500000 0.000000 0.500000 0 . 1
Al Al4 1 0.500000 0.500000 0.000000 0 . 1
P P5 1 0.250000 0.750000 0.750000 0 . 1
P P6 1 0.250000 0.250000 0.250000 0 . 1
P P7 1 0.750000 0.750000 0.250000 0 . 1
P P8 1 0.750000 0.250000 0.750000 0 . 1
| Al4 P4
1.0
5.507814 0.000000 0.000000
0.000000 5.507814 0.000000
0.000000 0.000000 5.507814
Al P
4 4
direct
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 P
0.250000 0.250000 0.250000 P
0.750000 0.750000 0.250000 P
0.750000 0.250000 0.750000 P | 0.525943 | 44.842608 | 47.201071 | 49.559535 | 85.171369 | 85.171369 | 85.171369 | 0.266111 | [[ 0.01172908 -0.00390769 -0.0039077 0. 0. 0. ]
[-0.00390769 0.01172905 -0.00390769 0. 0. 0. ]
[-0.0039077 -0.00390769 0.01172906 0. 0. 0. ]
[ 0. 0. 0. 0.01631804 0. 0. ]
[ 0. 0. 0. 0. 0.016318 0. ]
[ 0. 0. 0. 0. 0. 0.01631804]] | [[127.80582008 63.854045 63.85409405 0. 0.
0. ]
[ 63.854045 127.80602202 63.85408798 0. 0.
0. ]
[ 63.85409405 63.85408798 127.8060242 0. 0.
0. ]
[ 0. 0. 0. 61.28187809 0.
0. ]
[ 0. 0. 0. 0. 61.28203071
0. ]
[ 0. 0. 0. 0. 0.
61.28188604]] | [[127.80582008 63.854045 63.85409405 0. 0.
0. ]
[ 63.854045 127.80602202 63.85408798 0. 0.
0. ]
[ 63.85409405 63.85408798 127.8060242 0. 0.
0. ]
[ 0. 0. 0. 61.28187809 0.
0. ]
[ 0. 0. 0. 0. 61.28203071
0. ]
[ 0. 0. 0. 0. 0.
61.28188604]] |
mp-1552 | Mo2C | 12 | 60 | 151.370916 | Full Formula (Mo8 C4)
Reduced Formula: Mo2C
abc : 4.756891 5.239683 6.073153
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Mo 0.246109 0.079641 0.122326
1 Mo 0.746109 0.920359 0.377674
2 Mo 0.253891 0.579641 0.377674
3 Mo 0.753891 0.420359 0.122326
4 Mo 0.246109 0.579641 0.877674
5 Mo 0.746109 0.420359 0.622326
6 Mo 0.253891 0.079641 0.622326
7 Mo 0.753891 0.920359 0.877674
8 C 0.5 0.75 0.123037
9 C 0 0.25 0.376963
10 C 0.5 0.25 0.876963
11 C 0 0.75 0.623037 | #\#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_Mo2C
_symmetry_space_group_name_H-M Pcnb
_cell_length_a 4.75689087
_cell_length_b 5.23968305
_cell_length_c 6.07315315
_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 60
_chemical_formula_structural Mo2C
_chemical_formula_sum 'Mo8 C4'
_cell_volume 151.37091581
_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
Mo Mo1 1 0.246109 0.079641 0.122326 0 . 1
Mo Mo2 1 0.746109 0.920359 0.377674 0 . 1
Mo Mo3 1 0.253891 0.579641 0.377674 0 . 1
Mo Mo4 1 0.753891 0.420359 0.122326 0 . 1
Mo Mo5 1 0.246109 0.579641 0.877674 0 . 1
Mo Mo6 1 0.746109 0.420359 0.622326 0 . 1
Mo Mo7 1 0.253891 0.079641 0.622326 0 . 1
Mo Mo8 1 0.753891 0.920359 0.877674 0 . 1
C C9 1 0.500000 0.750000 0.123037 0 . 1
C C10 1 0.000000 0.250000 0.376963 0 . 1
C C11 1 0.500000 0.250000 0.876963 0 . 1
C C12 1 0.000000 0.750000 0.623037 0 . 1
| Mo8 C4
1.0
4.756891 0.000000 0.000000
0.000000 5.239683 0.000000
0.000000 0.000000 6.073153
Mo C
8 4
direct
0.246109 0.079641 0.122326 Mo
0.746109 0.920359 0.377674 Mo
0.253891 0.579641 0.377674 Mo
0.753891 0.420359 0.122326 Mo
0.246109 0.579641 0.877674 Mo
0.746109 0.420359 0.622326 Mo
0.253891 0.079641 0.622326 Mo
0.753891 0.920359 0.877674 Mo
0.500000 0.750000 0.123037 C
0.000000 0.250000 0.376963 C
0.500000 0.250000 0.876963 C
0.000000 0.750000 0.623037 C | 0.136853 | 147.602199 | 149.616855 | 151.631511 | 294.283518 | 294.336569 | 294.389621 | 0.282666 | [[ 0.00273708 -0.00043204 -0.00115854 0. 0. 0. ]
[-0.00043204 0.00265951 -0.00105229 0. 0. 0. ]
[-0.00115854 -0.00105229 0.00328721 0. 0. 0. ]
[ 0. 0. 0. 0.00557959 0. 0. ]
[ 0. 0. 0. 0. 0.00597326 0. ]
[ 0. 0. 0. 0. 0. 0.00721976]] | [[487.51440797 168.5251557 225.76619843 0. 0.
0. ]
[168.5251557 488.79747542 215.86610613 0. 0.
0. ]
[225.76619843 215.86610613 452.8797814 0. 0.
0. ]
[ 0. 0. 0. 179.22466844 0.
0. ]
[ 0. 0. 0. 0. 167.41271959
0. ]
[ 0. 0. 0. 0. 0.
138.50876726]] | [[452.8797814 225.76619843 215.86610613 0. 0.
0. ]
[225.76619843 487.51440797 168.5251557 0. 0.
0. ]
[215.86610613 168.5251557 488.79747542 0. 0.
0. ]
[ 0. 0. 0. 138.50876726 0.
0. ]
[ 0. 0. 0. 0. 179.22466844
0. ]
[ 0. 0. 0. 0. 0.
167.41271959]] |
mp-1555 | V3Sb | 8 | 223 | 120.086352 | Full Formula (V6 Sb2)
Reduced Formula: V3Sb
abc : 4.933607 4.933607 4.933607
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- ---- ----
0 V 0.5 0.25 0
1 V 0.5 0.75 0
2 V 0.25 0 0.5
3 V 0.75 0 0.5
4 V 0 0.5 0.25
5 V 0 0.5 0.75
6 Sb 0.5 0.5 0.5
7 Sb 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_V3Sb
_symmetry_space_group_name_H-M Pm-3n
_cell_length_a 4.93360699
_cell_length_b 4.93360699
_cell_length_c 4.93360699
_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 V3Sb
_chemical_formula_sum 'V6 Sb2'
_cell_volume 120.086352064
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
V V1 1 0.500000 0.250000 0.000000 0 . 1
V V2 1 0.500000 0.750000 0.000000 0 . 1
V V3 1 0.250000 0.000000 0.500000 0 . 1
V V4 1 0.750000 0.000000 0.500000 0 . 1
V V5 1 0.000000 0.500000 0.250000 0 . 1
V V6 1 0.000000 0.500000 0.750000 0 . 1
Sb Sb7 1 0.500000 0.500000 0.500000 0 . 1
Sb Sb8 1 0.000000 0.000000 0.000000 0 . 1
| V6 Sb2
1.0
4.933607 0.000000 0.000000
0.000000 4.933607 0.000000
0.000000 0.000000 4.933607
V Sb
6 2
direct
0.500000 0.250000 0.000000 V
0.500000 0.750000 0.000000 V
0.250000 0.000000 0.500000 V
0.750000 0.000000 0.500000 V
0.000000 0.500000 0.250000 V
0.000000 0.500000 0.750000 V
0.500000 0.500000 0.500000 Sb
0.000000 0.000000 0.000000 Sb | 0.223765 | 77.572179 | 79.307971 | 81.043762 | 178.286014 | 178.286014 | 178.286014 | 0.306303 | [[ 0.00387604 -0.00100325 -0.00100319 0. 0. 0. ]
[-0.00100325 0.00387614 -0.00100323 0. 0. 0. ]
[-0.00100319 -0.00100323 0.00387612 0. 0. 0. ]
[ 0. 0. 0. 0.01497961 0. 0. ]
[ 0. 0. 0. 0. 0.01497965 0. ]
[ 0. 0. 0. 0. 0. 0.01497955]] | [[314.92176377 109.97257166 109.96940829 0. 0.
0. ]
[109.97257166 314.91473243 109.96958732 0. 0.
0. ]
[109.96940829 109.96958732 314.91449508 0. 0.
0. ]
[ 0. 0. 0. 66.75742751 0.
0. ]
[ 0. 0. 0. 0. 66.75724539
0. ]
[ 0. 0. 0. 0. 0.
66.75766433]] | [[314.92176377 109.97257166 109.96940829 0. 0.
0. ]
[109.97257166 314.91473243 109.96958732 0. 0.
0. ]
[109.96940829 109.96958732 314.91449508 0. 0.
0. ]
[ 0. 0. 0. 66.75742751 0.
0. ]
[ 0. 0. 0. 0. 66.75724539
0. ]
[ 0. 0. 0. 0. 0.
66.75766433]] |
mp-1557 | Mg3Au | 24 | 165 | 491.051655 | Full Formula (Mg18 Au6)
Reduced Formula: Mg3Au
abc : 8.135924 8.135924 8.566092
angles: 90.000000 90.000000 120.000000
Sites (24)
# SP a b c
--- ---- -------- -------- --------
0 Mg 0.312195 0.366204 0.421883
1 Mg 0.054009 0.687805 0.421883
2 Mg 0.633796 0.945991 0.421883
3 Mg 0.945991 0.633796 0.078117
4 Mg 0.366204 0.312195 0.078117
5 Mg 0.687805 0.054009 0.078117
6 Mg 0 0 0.75
7 Mg 0 0 0.25
8 Mg 0.666667 0.333333 0.815897
9 Mg 0.333333 0.666667 0.684103
10 Mg 0.333333 0.666667 0.184103
11 Mg 0.666667 0.333333 0.315897
12 Mg 0.312195 0.945991 0.921883
13 Mg 0.633796 0.687805 0.921883
14 Mg 0.054009 0.366204 0.921883
15 Mg 0.366204 0.054009 0.578117
16 Mg 0.945991 0.312195 0.578117
17 Mg 0.687805 0.633796 0.578117
18 Au 0 0.339803 0.25
19 Au 0.660197 0.660197 0.25
20 Au 0.339803 0 0.25
21 Au 0 0.660197 0.75
22 Au 0.339803 0.339803 0.75
23 Au 0.660197 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_Mg3Au
_symmetry_space_group_name_H-M P-3c1
_cell_length_a 8.13592426
_cell_length_b 8.13592394728
_cell_length_c 8.56609247
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999997206
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 165
_chemical_formula_structural Mg3Au
_chemical_formula_sum 'Mg18 Au6'
_cell_volume 491.051655308
_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
Mg Mg1 1 0.312195 0.366204 0.421883 0 . 1
Mg Mg2 1 0.054009 0.687805 0.421883 0 . 1
Mg Mg3 1 0.633796 0.945991 0.421883 0 . 1
Mg Mg4 1 0.945991 0.633796 0.078117 0 . 1
Mg Mg5 1 0.366204 0.312195 0.078117 0 . 1
Mg Mg6 1 0.687805 0.054009 0.078117 0 . 1
Mg Mg7 1 0.000000 0.000000 0.750000 0 . 1
Mg Mg8 1 0.000000 0.000000 0.250000 0 . 1
Mg Mg9 1 0.666667 0.333333 0.815897 0 . 1
Mg Mg10 1 0.333333 0.666667 0.684103 0 . 1
Mg Mg11 1 0.333333 0.666667 0.184103 0 . 1
Mg Mg12 1 0.666667 0.333333 0.315897 0 . 1
Mg Mg13 1 0.312195 0.945991 0.921883 0 . 1
Mg Mg14 1 0.633796 0.687805 0.921883 0 . 1
Mg Mg15 1 0.054009 0.366204 0.921883 0 . 1
Mg Mg16 1 0.366204 0.054009 0.578117 0 . 1
Mg Mg17 1 0.945991 0.312195 0.578117 0 . 1
Mg Mg18 1 0.687805 0.633796 0.578117 0 . 1
Au Au19 1 0.000000 0.339803 0.250000 0 . 1
Au Au20 1 0.660197 0.660197 0.250000 0 . 1
Au Au21 1 0.339803 0.000000 0.250000 0 . 1
Au Au22 1 0.000000 0.660197 0.750000 0 . 1
Au Au23 1 0.339803 0.339803 0.750000 0 . 1
Au Au24 1 0.660197 0.000000 0.750000 0 . 1
| Mg18 Au6
1.0
8.135924 0.000000 0.000000
-4.067962 7.045917 0.000000
0.000000 0.000000 8.566092
Mg Au
18 6
direct
0.312195 0.366204 0.421883 Mg
0.054009 0.687805 0.421883 Mg
0.633796 0.945991 0.421883 Mg
0.945991 0.633796 0.078117 Mg
0.366204 0.312195 0.078117 Mg
0.687805 0.054009 0.078117 Mg
0.000000 0.000000 0.750000 Mg
0.000000 0.000000 0.250000 Mg
0.666667 0.333333 0.815897 Mg
0.333333 0.666667 0.684103 Mg
0.333333 0.666667 0.184103 Mg
0.666667 0.333333 0.315897 Mg
0.312195 0.945991 0.921883 Mg
0.633796 0.687805 0.921883 Mg
0.054009 0.366204 0.921883 Mg
0.366204 0.054009 0.578117 Mg
0.945991 0.312195 0.578117 Mg
0.687805 0.633796 0.578117 Mg
0.000000 0.339803 0.250000 Au
0.660197 0.660197 0.250000 Au
0.339803 0.000000 0.250000 Au
0.000000 0.660197 0.750000 Au
0.339803 0.339803 0.750000 Au
0.660197 0.000000 0.750000 Au | 0.249182 | 29.26792 | 29.997017 | 30.726114 | 57.36548 | 57.367517 | 57.369554 | 0.27736 | [[ 1.45798785e-02 -7.04246335e-03 -1.76373668e-03 3.32226547e-04
1.39699337e-07 2.65075907e-05]
[-7.04246335e-03 1.45263478e-02 -1.73116083e-03 -3.39045081e-04
-6.95086836e-08 -2.36557440e-05]
[-1.76373668e-03 -1.73116083e-03 9.40058170e-03 -9.36359735e-06
-2.31252745e-09 -6.71575199e-07]
[ 3.32226547e-04 -3.39045081e-04 -9.36359735e-06 3.44940324e-02
-4.57561901e-05 -4.88472136e-05]
[ 1.39699337e-07 -6.95086836e-08 -2.31252745e-09 -4.57561901e-05
3.48187371e-02 7.77362476e-04]
[ 2.65075907e-05 -2.36557440e-05 -6.71575199e-07 -4.88472136e-05
7.77362476e-04 3.61305141e-02]] | [[ 9.58955607e+01 4.97159205e+01 2.71469097e+01 -4.27632524e-01
0.00000000e+00 -3.78779733e-02]
[ 4.97159205e+01 9.61765235e+01 2.70395266e+01 4.73872283e-01
0.00000000e+00 2.76382550e-02]
[ 2.71469097e+01 2.70395266e+01 1.16449188e+02 3.59215100e-02
0.00000000e+00 0.00000000e+00]
[-4.27632524e-01 4.73872283e-01 3.59215100e-02 2.89994127e+01
3.72401567e-02 3.90296367e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 3.72401567e-02
2.87340189e+01 -6.18173572e-01]
[-3.78779733e-02 2.76382550e-02 0.00000000e+00 3.90296367e-02
-6.18173572e-01 2.76908351e+01]] | [[ 9.58955607e+01 4.97159205e+01 2.71469097e+01 -4.27632524e-01
0.00000000e+00 -3.78779733e-02]
[ 4.97159205e+01 9.61765235e+01 2.70395266e+01 4.73872283e-01
0.00000000e+00 2.76382550e-02]
[ 2.71469097e+01 2.70395266e+01 1.16449188e+02 3.59215100e-02
0.00000000e+00 0.00000000e+00]
[-4.27632524e-01 4.73872283e-01 3.59215100e-02 2.89994127e+01
3.72401567e-02 3.90296367e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 3.72401567e-02
2.87340189e+01 -6.18173572e-01]
[-3.78779733e-02 2.76382550e-02 0.00000000e+00 3.90296367e-02
-6.18173572e-01 2.76908351e+01]] |
mp-1563 | CaSi | 8 | 63 | 190.553507 | Full Formula (Ca4 Si4)
Reduced Formula: CaSi
abc : 4.550531 10.737757 3.899790
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- --- -------- ----
0 Ca 0 0.861051 0.25
1 Ca 0 0.138949 0.75
2 Ca 0.5 0.361051 0.25
3 Ca 0.5 0.638949 0.75
4 Si 0.5 0.068989 0.25
5 Si 0.5 0.931011 0.75
6 Si 0 0.568989 0.25
7 Si 0 0.431011 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_CaSi
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 4.55053135
_cell_length_b 10.73775716
_cell_length_c 3.89979033
_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 CaSi
_chemical_formula_sum 'Ca4 Si4'
_cell_volume 190.553507282
_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 0.861051 0.250000 0 . 1
Ca Ca2 1 0.000000 0.138949 0.750000 0 . 1
Ca Ca3 1 0.500000 0.361051 0.250000 0 . 1
Ca Ca4 1 0.500000 0.638949 0.750000 0 . 1
Si Si5 1 0.500000 0.068989 0.250000 0 . 1
Si Si6 1 0.500000 0.931011 0.750000 0 . 1
Si Si7 1 0.000000 0.568989 0.250000 0 . 1
Si Si8 1 0.000000 0.431011 0.750000 0 . 1
| Ca4 Si4
1.0
4.550531 0.000000 0.000000
0.000000 10.737757 0.000000
0.000000 0.000000 3.899790
Ca Si
4 4
direct
0.000000 0.861051 0.250000 Ca
0.000000 0.138949 0.750000 Ca
0.500000 0.361051 0.250000 Ca
0.500000 0.638949 0.750000 Ca
0.500000 0.068989 0.250000 Si
0.500000 0.931011 0.750000 Si
0.000000 0.568989 0.250000 Si
0.000000 0.431011 0.750000 Si | 0.148594 | 37.274215 | 37.793308 | 38.312401 | 53.021337 | 53.268692 | 53.516047 | 0.213107 | [[ 0.01248441 -0.00310052 -0.00246672 0. 0. 0. ]
[-0.00310052 0.01202825 -0.00206672 0. 0. 0. ]
[-0.00246672 -0.00206672 0.0096156 0. 0. 0. ]
[ 0. 0. 0. 0.028504 0. 0. ]
[ 0. 0. 0. 0. 0.01995465 0. ]
[ 0. 0. 0. 0. 0. 0.02999938]] | [[ 93.33868166 29.25450695 30.23223269 0. 0.
0. ]
[ 29.25450695 95.49473626 28.02985153 0. 0.
0. ]
[ 30.23223269 28.02985153 117.77782065 0. 0.
0. ]
[ 0. 0. 0. 35.08279841 0.
0. ]
[ 0. 0. 0. 0. 50.11363003
0. ]
[ 0. 0. 0. 0. 0.
33.33402746]] | [[ 93.33868166 29.25450695 30.23223269 0. 0.
0. ]
[ 29.25450695 95.49473626 28.02985153 0. 0.
0. ]
[ 30.23223269 28.02985153 117.77782065 0. 0.
0. ]
[ 0. 0. 0. 35.08279841 0.
0. ]
[ 0. 0. 0. 0. 50.11363003
0. ]
[ 0. 0. 0. 0. 0.
33.33402746]] |
mp-15657 | TiCoSi | 9 | 189 | 116.897793 | Full Formula (Ti3 Co3 Si3)
Reduced Formula: TiCoSi
abc : 6.025407 6.025408 3.717944
angles: 90.000000 90.000000 120.000002
Sites (9)
# SP a b c
--- ---- -------- -------- ---
0 Ti 0.565032 0.565032 0.5
1 Ti 0.434968 0 0.5
2 Ti 0 0.434968 0.5
3 Co 0.757106 0 0
4 Co 0.242894 0.242894 0
5 Co 0 0.757106 0
6 Si 0.666667 0.333333 0
7 Si 0.333333 0.666667 0
8 Si 0 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_TiCoSi
_symmetry_space_group_name_H-M P-62m
_cell_length_a 6.02540745
_cell_length_b 6.02540754174
_cell_length_c 3.7179441
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000004931
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 189
_chemical_formula_structural TiCoSi
_chemical_formula_sum 'Ti3 Co3 Si3'
_cell_volume 116.897793223
_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
Ti Ti1 1 0.565032 0.565032 0.500000 0 . 1
Ti Ti2 1 0.434968 0.000000 0.500000 0 . 1
Ti Ti3 1 0.000000 0.434968 0.500000 0 . 1
Co Co4 1 0.757106 0.000000 0.000000 0 . 1
Co Co5 1 0.242894 0.242894 0.000000 0 . 1
Co Co6 1 0.000000 0.757106 0.000000 0 . 1
Si Si7 1 0.666667 0.333333 0.000000 0 . 1
Si Si8 1 0.333333 0.666667 0.000000 0 . 1
Si Si9 1 0.000000 0.000000 0.500000 0 . 1
| Ti3 Co3 Si3
1.0
6.025407 0.000000 0.000000
-3.012704 5.218156 0.000000
0.000000 0.000000 3.717944
Ti Co Si
3 3 3
direct
0.565032 0.565032 0.500000 Ti
0.434968 0.000000 0.500000 Ti
0.000000 0.434968 0.500000 Ti
0.757106 0.000000 0.000000 Co
0.242894 0.242894 0.000000 Co
0.000000 0.757106 0.000000 Co
0.666667 0.333333 0.000000 Si
0.333333 0.666667 0.000000 Si
0.000000 0.000000 0.500000 Si | 0.171686 | 100.314335 | 102.034612 | 103.754889 | 185.466344 | 185.484664 | 185.502984 | 0.267571 | [[ 4.22906161e-03 -7.59067473e-04 -1.63837891e-03 0.00000000e+00
0.00000000e+00 -5.94433033e-06]
[-7.59067473e-04 4.23801177e-03 -1.64749964e-03 0.00000000e+00
0.00000000e+00 3.94117098e-06]
[-1.63837891e-03 -1.64749964e-03 5.01463248e-03 0.00000000e+00
0.00000000e+00 -9.26595705e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 8.13113993e-03
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
8.13067131e-03 0.00000000e+00]
[-5.94433033e-06 3.94117098e-06 -9.26595705e-06 0.00000000e+00
0.00000000e+00 1.02126446e-02]] | [[3.08787305e+02 1.08365949e+02 1.36489742e+02 0.00000000e+00
0.00000000e+00 2.61749352e-01]
[1.08365949e+02 3.08538260e+02 1.36772094e+02 0.00000000e+00
0.00000000e+00 6.81004133e-02]
[1.36489742e+02 1.36772094e+02 2.88945715e+02 0.00000000e+00
0.00000000e+00 2.88823963e-01]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 1.22983986e+02
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.22991074e+02 0.00000000e+00]
[2.61749352e-01 6.81004133e-02 2.88823963e-01 0.00000000e+00
0.00000000e+00 9.79182184e+01]] | [[3.08787305e+02 1.08365949e+02 1.36489742e+02 0.00000000e+00
0.00000000e+00 2.61749352e-01]
[1.08365949e+02 3.08538260e+02 1.36772094e+02 0.00000000e+00
0.00000000e+00 6.81004133e-02]
[1.36489742e+02 1.36772094e+02 2.88945715e+02 0.00000000e+00
0.00000000e+00 2.88823963e-01]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 1.22983986e+02
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.22991074e+02 0.00000000e+00]
[2.61749352e-01 6.81004133e-02 2.88823963e-01 0.00000000e+00
0.00000000e+00 9.79182184e+01]] |
mp-15659 | Sb2Pt3 | 20 | 72 | 395.126139 | Full Formula (Sb8 Pt12)
Reduced Formula: Sb2Pt3
abc : 5.396994 6.587887 11.113162
angles: 90.000000 90.000000 90.000000
Sites (20)
# SP a b c
--- ---- ---- -------- --------
0 Sb 0.5 0.760854 0.84466
1 Sb 0.5 0.239146 0.15534
2 Sb 0 0.760854 0.15534
3 Sb 0 0.239146 0.84466
4 Sb 0 0.260854 0.34466
5 Sb 0 0.739146 0.65534
6 Sb 0.5 0.260854 0.65534
7 Sb 0.5 0.739146 0.34466
8 Pt 0 0.628643 0.890883
9 Pt 0 0.371357 0.109117
10 Pt 0.5 0.371357 0.890883
11 Pt 0.5 0.628643 0.109117
12 Pt 0.75 0 0
13 Pt 0.25 0 0
14 Pt 0.5 0.128643 0.390883
15 Pt 0.5 0.871357 0.609117
16 Pt 0 0.871357 0.390883
17 Pt 0 0.128643 0.609117
18 Pt 0.25 0.5 0.5
19 Pt 0.75 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_Sb2Pt3
_symmetry_space_group_name_H-M Imcb
_cell_length_a 5.39699443
_cell_length_b 6.58788693
_cell_length_c 11.11316224
_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 72
_chemical_formula_structural Sb2Pt3
_chemical_formula_sum 'Sb8 Pt12'
_cell_volume 395.126139307
_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
Sb Sb1 1 0.500000 0.760854 0.844660 0 . 1
Sb Sb2 1 0.500000 0.239146 0.155340 0 . 1
Sb Sb3 1 0.000000 0.760854 0.155340 0 . 1
Sb Sb4 1 0.000000 0.239146 0.844660 0 . 1
Sb Sb5 1 0.000000 0.260854 0.344660 0 . 1
Sb Sb6 1 0.000000 0.739146 0.655340 0 . 1
Sb Sb7 1 0.500000 0.260854 0.655340 0 . 1
Sb Sb8 1 0.500000 0.739146 0.344660 0 . 1
Pt Pt9 1 0.000000 0.628643 0.890883 0 . 1
Pt Pt10 1 0.000000 0.371357 0.109117 0 . 1
Pt Pt11 1 0.500000 0.371357 0.890883 0 . 1
Pt Pt12 1 0.500000 0.628643 0.109117 0 . 1
Pt Pt13 1 0.750000 0.000000 0.000000 0 . 1
Pt Pt14 1 0.250000 0.000000 0.000000 0 . 1
Pt Pt15 1 0.500000 0.128643 0.390883 0 . 1
Pt Pt16 1 0.500000 0.871357 0.609117 0 . 1
Pt Pt17 1 0.000000 0.871357 0.390883 0 . 1
Pt Pt18 1 0.000000 0.128643 0.609117 0 . 1
Pt Pt19 1 0.250000 0.500000 0.500000 0 . 1
Pt Pt20 1 0.750000 0.500000 0.500000 0 . 1
| Sb8 Pt12
1.0
5.396994 0.000000 0.000000
0.000000 6.587887 0.000000
0.000000 0.000000 11.113162
Sb Pt
8 12
direct
0.500000 0.760854 0.844660 Sb
0.500000 0.239146 0.155340 Sb
0.000000 0.760854 0.155340 Sb
0.000000 0.239146 0.844660 Sb
0.000000 0.260854 0.344660 Sb
0.000000 0.739146 0.655340 Sb
0.500000 0.260854 0.655340 Sb
0.500000 0.739146 0.344660 Sb
0.000000 0.628643 0.890883 Pt
0.000000 0.371357 0.109117 Pt
0.500000 0.371357 0.890883 Pt
0.500000 0.628643 0.109117 Pt
0.750000 0.000000 0.000000 Pt
0.250000 0.000000 0.000000 Pt
0.500000 0.128643 0.390883 Pt
0.500000 0.871357 0.609117 Pt
0.000000 0.871357 0.390883 Pt
0.000000 0.128643 0.609117 Pt
0.250000 0.500000 0.500000 Pt
0.750000 0.500000 0.500000 Pt | 8.615399 | 14.336865 | 26.678833 | 39.020801 | 134.814621 | 135.276 | 135.73738 | 0.407474 | [[ 8.55609458e-03 -3.61274262e-03 -1.87893476e-03 0.00000000e+00
-1.33704142e-05 0.00000000e+00]
[-3.61274262e-03 7.22230069e-03 -1.40335037e-03 0.00000000e+00
-9.98617735e-06 0.00000000e+00]
[-1.87893476e-03 -1.40335037e-03 5.42925332e-03 0.00000000e+00
3.86343195e-05 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 5.50710786e-02
0.00000000e+00 0.00000000e+00]
[-1.33704142e-05 -9.98617735e-06 3.86343195e-05 0.00000000e+00
2.39328365e-01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.68815996e-02]] | [[ 1.83245870e+02 1.09484584e+02 9.17165287e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 1.09484584e+02 2.11196029e+02 9.24798288e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 9.17165287e+01 9.24798288e+01 2.39832634e+02 0.00000000e+00
-2.97330517e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.81583515e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 -2.97330517e-02 0.00000000e+00
4.17836452e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 5.92360927e+01]] | [[ 2.39832634e+02 9.17165287e+01 9.24798288e+01 0.00000000e+00
0.00000000e+00 -2.97330517e-02]
[ 9.17165287e+01 1.83245870e+02 1.09484584e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 9.24798288e+01 1.09484584e+02 2.11196029e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 5.92360927e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.81583515e+01 0.00000000e+00]
[-2.97330517e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 4.17836452e+00]] |
mp-15661 | Sc4C3 | 28 | 220 | 377.210717 | Full Formula (Sc16 C12)
Reduced Formula: Sc4C3
abc : 7.225391 7.225391 7.225391
angles: 90.000000 90.000000 90.000000
Sites (28)
# SP a b c
--- ---- -------- -------- --------
0 Sc 0.549274 0.450726 0.950726
1 Sc 0.799274 0.799274 0.799274
2 Sc 0.450726 0.950726 0.549274
3 Sc 0.950726 0.549274 0.450726
4 Sc 0.200726 0.700726 0.799274
5 Sc 0.200726 0.299274 0.700726
6 Sc 0.799274 0.200726 0.700726
7 Sc 0.049274 0.049274 0.049274
8 Sc 0.049274 0.950726 0.450726
9 Sc 0.299274 0.299274 0.299274
10 Sc 0.950726 0.450726 0.049274
11 Sc 0.450726 0.049274 0.950726
12 Sc 0.700726 0.200726 0.299274
13 Sc 0.700726 0.799274 0.200726
14 Sc 0.299274 0.700726 0.200726
15 Sc 0.549274 0.549274 0.549274
16 C 0.125 0 0.75
17 C 0.5 0.75 0.875
18 C 0 0.75 0.125
19 C 0.75 0.125 0
20 C 0.75 0.875 0.5
21 C 0.875 0.5 0.75
22 C 0.625 0.5 0.25
23 C 0 0.25 0.375
24 C 0.5 0.25 0.625
25 C 0.25 0.625 0.5
26 C 0.25 0.375 0
27 C 0.375 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_Sc4C3
_symmetry_space_group_name_H-M I-43d
_cell_length_a 7.22539079
_cell_length_b 7.22539079
_cell_length_c 7.22539079
_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 220
_chemical_formula_structural Sc4C3
_chemical_formula_sum 'Sc16 C12'
_cell_volume 377.210717382
_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 0.549274 0.450726 0.950726 0 . 1
Sc Sc2 1 0.799274 0.799274 0.799274 0 . 1
Sc Sc3 1 0.450726 0.950726 0.549274 0 . 1
Sc Sc4 1 0.950726 0.549274 0.450726 0 . 1
Sc Sc5 1 0.200726 0.700726 0.799274 0 . 1
Sc Sc6 1 0.200726 0.299274 0.700726 0 . 1
Sc Sc7 1 0.799274 0.200726 0.700726 0 . 1
Sc Sc8 1 0.049274 0.049274 0.049274 0 . 1
Sc Sc9 1 0.049274 0.950726 0.450726 0 . 1
Sc Sc10 1 0.299274 0.299274 0.299274 0 . 1
Sc Sc11 1 0.950726 0.450726 0.049274 0 . 1
Sc Sc12 1 0.450726 0.049274 0.950726 0 . 1
Sc Sc13 1 0.700726 0.200726 0.299274 0 . 1
Sc Sc14 1 0.700726 0.799274 0.200726 0 . 1
Sc Sc15 1 0.299274 0.700726 0.200726 0 . 1
Sc Sc16 1 0.549274 0.549274 0.549274 0 . 1
C C17 1 0.125000 0.000000 0.750000 0 . 1
C C18 1 0.500000 0.750000 0.875000 0 . 1
C C19 1 0.000000 0.750000 0.125000 0 . 1
C C20 1 0.750000 0.125000 0.000000 0 . 1
C C21 1 0.750000 0.875000 0.500000 0 . 1
C C22 1 0.875000 0.500000 0.750000 0 . 1
C C23 1 0.625000 0.500000 0.250000 0 . 1
C C24 1 0.000000 0.250000 0.375000 0 . 1
C C25 1 0.500000 0.250000 0.625000 0 . 1
C C26 1 0.250000 0.625000 0.500000 0 . 1
C C27 1 0.250000 0.375000 0.000000 0 . 1
C C28 1 0.375000 0.000000 0.250000 0 . 1
| Sc16 C12
1.0
7.225391 0.000000 0.000000
0.000000 7.225391 0.000000
0.000000 0.000000 7.225391
Sc C
16 12
direct
0.549274 0.450726 0.950726 Sc
0.799274 0.799274 0.799274 Sc
0.450726 0.950726 0.549274 Sc
0.950726 0.549274 0.450726 Sc
0.200726 0.700726 0.799274 Sc
0.200726 0.299274 0.700726 Sc
0.799274 0.200726 0.700726 Sc
0.049274 0.049274 0.049274 Sc
0.049274 0.950726 0.450726 Sc
0.299274 0.299274 0.299274 Sc
0.950726 0.450726 0.049274 Sc
0.450726 0.049274 0.950726 Sc
0.700726 0.200726 0.299274 Sc
0.700726 0.799274 0.200726 Sc
0.299274 0.700726 0.200726 Sc
0.549274 0.549274 0.549274 Sc
0.125000 0.000000 0.750000 C
0.500000 0.750000 0.875000 C
0.000000 0.750000 0.125000 C
0.750000 0.125000 0.000000 C
0.750000 0.875000 0.500000 C
0.875000 0.500000 0.750000 C
0.625000 0.500000 0.250000 C
0.000000 0.250000 0.375000 C
0.500000 0.250000 0.625000 C
0.250000 0.625000 0.500000 C
0.250000 0.375000 0.000000 C
0.375000 0.000000 0.250000 C | 0.041458 | 66.199512 | 66.473964 | 66.748415 | 111.890564 | 111.890569 | 111.890574 | 0.252053 | [[ 0.00547978 -0.00125053 -0.0012489 0. 0. 0. ]
[-0.00125053 0.00547872 -0.00125092 0. 0. 0. ]
[-0.0012489 -0.00125092 0.00547952 0. 0. 0. ]
[ 0. 0. 0. 0.01620638 0. 0. ]
[ 0. 0. 0. 0. 0.01619881 0. ]
[ 0. 0. 0. 0. 0. 0.01620625]] | [[210.92478415 62.37168441 62.31313975 0. 0.
0. ]
[ 62.37168441 211.00531677 62.3864392 0. 0.
0. ]
[ 62.31313975 62.3864392 210.94253908 0. 0.
0. ]
[ 0. 0. 0. 61.70410498 0.
0. ]
[ 0. 0. 0. 0. 61.73293151
0. ]
[ 0. 0. 0. 0. 0.
61.70458189]] | [[210.92478415 62.37168441 62.31313975 0. 0.
0. ]
[ 62.37168441 211.00531677 62.3864392 0. 0.
0. ]
[ 62.31313975 62.3864392 210.94253908 0. 0.
0. ]
[ 0. 0. 0. 61.70410498 0.
0. ]
[ 0. 0. 0. 0. 61.73293151
0. ]
[ 0. 0. 0. 0. 0.
61.70458189]] |
mp-1578 | V3Rh | 8 | 223 | 109.358254 | Full Formula (V6 Rh2)
Reduced Formula: V3Rh
abc : 4.782084 4.782084 4.782084
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- ---- ----
0 V 0.5 0.25 0
1 V 0.5 0.75 0
2 V 0.25 0 0.5
3 V 0.75 0 0.5
4 V 0 0.5 0.25
5 V 0 0.5 0.75
6 Rh 0.5 0.5 0.5
7 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_V3Rh
_symmetry_space_group_name_H-M Pm-3n
_cell_length_a 4.78208387
_cell_length_b 4.78208387
_cell_length_c 4.78208387
_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 V3Rh
_chemical_formula_sum 'V6 Rh2'
_cell_volume 109.358253567
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
V V1 1 0.500000 0.250000 0.000000 0 . 1
V V2 1 0.500000 0.750000 0.000000 0 . 1
V V3 1 0.250000 0.000000 0.500000 0 . 1
V V4 1 0.750000 0.000000 0.500000 0 . 1
V V5 1 0.000000 0.500000 0.250000 0 . 1
V V6 1 0.000000 0.500000 0.750000 0 . 1
Rh Rh7 1 0.500000 0.500000 0.500000 0 . 1
Rh Rh8 1 0.000000 0.000000 0.000000 0 . 1
| V6 Rh2
1.0
4.782084 0.000000 0.000000
0.000000 4.782084 0.000000
0.000000 0.000000 4.782084
V Rh
6 2
direct
0.500000 0.250000 0.000000 V
0.500000 0.750000 0.000000 V
0.250000 0.000000 0.500000 V
0.750000 0.000000 0.500000 V
0.000000 0.500000 0.250000 V
0.000000 0.500000 0.750000 V
0.500000 0.500000 0.500000 Rh
0.000000 0.000000 0.000000 Rh | 0.316075 | 102.04312 | 105.268452 | 108.493784 | 216.609263 | 216.609263 | 216.609263 | 0.290884 | [[ 0.00285137 -0.00065625 -0.00065625 0. 0. 0. ]
[-0.00065625 0.00285138 -0.00065625 0. 0. 0. ]
[-0.00065625 -0.00065625 0.00285136 0. 0. 0. ]
[ 0. 0. 0. 0.01165623 0. 0. ]
[ 0. 0. 0. 0. 0.01165625 0. ]
[ 0. 0. 0. 0. 0. 0.01165595]] | [[406.67214136 121.5783425 121.57793315 0. 0.
0. ]
[121.5783425 406.67069481 121.57761248 0. 0.
0. ]
[121.57793315 121.57761248 406.67275565 0. 0.
0. ]
[ 0. 0. 0. 85.7910408 0.
0. ]
[ 0. 0. 0. 0. 85.79089759
0. ]
[ 0. 0. 0. 0. 0.
85.79307915]] | [[406.67214136 121.5783425 121.57793315 0. 0.
0. ]
[121.5783425 406.67069481 121.57761248 0. 0.
0. ]
[121.57793315 121.57761248 406.67275565 0. 0.
0. ]
[ 0. 0. 0. 85.7910408 0.
0. ]
[ 0. 0. 0. 0. 85.79089759
0. ]
[ 0. 0. 0. 0. 0.
85.79307915]] |
mp-1585 | V3Co | 8 | 223 | 100.604706 | Full Formula (V6 Co2)
Reduced Formula: V3Co
abc : 4.650926 4.650926 4.650926
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- ---- ----
0 V 0.5 0.25 0
1 V 0.5 0.75 0
2 V 0.25 0 0.5
3 V 0.75 0 0.5
4 V 0 0.5 0.25
5 V 0 0.5 0.75
6 Co 0.5 0.5 0.5
7 Co 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_V3Co
_symmetry_space_group_name_H-M Pm-3n
_cell_length_a 4.65092603
_cell_length_b 4.65092603
_cell_length_c 4.65092603
_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 V3Co
_chemical_formula_sum 'V6 Co2'
_cell_volume 100.604706214
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
V V1 1 0.500000 0.250000 0.000000 0 . 1
V V2 1 0.500000 0.750000 0.000000 0 . 1
V V3 1 0.250000 0.000000 0.500000 0 . 1
V V4 1 0.750000 0.000000 0.500000 0 . 1
V V5 1 0.000000 0.500000 0.250000 0 . 1
V V6 1 0.000000 0.500000 0.750000 0 . 1
Co Co7 1 0.500000 0.500000 0.500000 0 . 1
Co Co8 1 0.000000 0.000000 0.000000 0 . 1
| V6 Co2
1.0
4.650926 0.000000 0.000000
0.000000 4.650926 0.000000
0.000000 0.000000 4.650926
V Co
6 2
direct
0.500000 0.250000 0.000000 V
0.500000 0.750000 0.000000 V
0.250000 0.000000 0.500000 V
0.750000 0.000000 0.500000 V
0.000000 0.500000 0.250000 V
0.000000 0.500000 0.750000 V
0.500000 0.500000 0.500000 Co
0.000000 0.000000 0.000000 Co | 0.313222 | 106.511011 | 109.847174 | 113.183336 | 210.630751 | 210.630751 | 210.630751 | 0.277859 | [[ 0.00277144 -0.00059447 -0.00059441 0. 0. 0. ]
[-0.00059447 0.00277141 -0.00059444 0. 0. 0. ]
[-0.00059441 -0.00059444 0.00277145 0. 0. 0. ]
[ 0. 0. 0. 0.01115995 0. 0. ]
[ 0. 0. 0. 0. 0.0111603 0. ]
[ 0. 0. 0. 0. 0. 0.01115976]] | [[408.69654268 111.60187209 111.5933289 0. 0.
0. ]
[111.60187209 408.70237489 111.59759032 0. 0.
0. ]
[111.5933289 111.59759032 408.69225676 0. 0.
0. ]
[ 0. 0. 0. 89.60617164 0.
0. ]
[ 0. 0. 0. 0. 89.60335255
0. ]
[ 0. 0. 0. 0. 0.
89.60769278]] | [[408.69654268 111.60187209 111.5933289 0. 0.
0. ]
[111.60187209 408.70237489 111.59759032 0. 0.
0. ]
[111.5933289 111.59759032 408.69225676 0. 0.
0. ]
[ 0. 0. 0. 89.60617164 0.
0. ]
[ 0. 0. 0. 0. 89.60335255
0. ]
[ 0. 0. 0. 0. 0.
89.60769278]] |
mp-1589 | TiCr2 | 12 | 194 | 161.789779 | Full Formula (Ti4 Cr8)
Reduced Formula: TiCr2
abc : 4.882738 4.882738 7.835985
angles: 90.000000 90.000000 120.000001
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Ti 0.333333 0.666667 0.439445
1 Ti 0.666667 0.333333 0.939445
2 Ti 0.666667 0.333333 0.560555
3 Ti 0.333333 0.666667 0.060555
4 Cr 0.659998 0.829999 0.75
5 Cr 0.340002 0.170001 0.25
6 Cr 0.829999 0.170001 0.25
7 Cr 0.170001 0.340002 0.75
8 Cr 0.170001 0.829999 0.75
9 Cr 0.829999 0.659998 0.25
10 Cr 0 0 0.5
11 Cr 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_TiCr2
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 4.8827384
_cell_length_b 4.88273778243
_cell_length_c 7.83598471
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999997409
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural TiCr2
_chemical_formula_sum 'Ti4 Cr8'
_cell_volume 161.789779037
_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 0.333333 0.666667 0.439445 0 . 1
Ti Ti2 1 0.666667 0.333333 0.939445 0 . 1
Ti Ti3 1 0.666667 0.333333 0.560555 0 . 1
Ti Ti4 1 0.333333 0.666667 0.060555 0 . 1
Cr Cr5 1 0.659998 0.829999 0.750000 0 . 1
Cr Cr6 1 0.340002 0.170001 0.250000 0 . 1
Cr Cr7 1 0.829999 0.170001 0.250000 0 . 1
Cr Cr8 1 0.170001 0.340002 0.750000 0 . 1
Cr Cr9 1 0.170001 0.829999 0.750000 0 . 1
Cr Cr10 1 0.829999 0.659998 0.250000 0 . 1
Cr Cr11 1 0.000000 0.000000 0.500000 0 . 1
Cr Cr12 1 0.000000 0.000000 0.000000 0 . 1
| Ti4 Cr8
1.0
4.882738 0.000000 0.000000
-2.441369 4.228575 0.000000
0.000000 0.000000 7.835985
Ti Cr
4 8
direct
0.333333 0.666667 0.439445 Ti
0.666667 0.333333 0.939445 Ti
0.666667 0.333333 0.560555 Ti
0.333333 0.666667 0.060555 Ti
0.659998 0.829999 0.750000 Cr
0.340002 0.170001 0.250000 Cr
0.829999 0.170001 0.250000 Cr
0.170001 0.340002 0.750000 Cr
0.170001 0.829999 0.750000 Cr
0.829999 0.659998 0.250000 Cr
0.000000 0.000000 0.500000 Cr
0.000000 0.000000 0.000000 Cr | 0.169837 | 71.02539 | 72.226347 | 73.427303 | 196.732119 | 196.805773 | 196.879426 | 0.336504 | [[ 4.46716937e-03 -1.24409391e-03 -1.58254905e-03 -6.12274552e-07
0.00000000e+00 3.28208010e-06]
[-1.24409391e-03 4.46386680e-03 -1.59944195e-03 -3.53123406e-06
0.00000000e+00 2.72789449e-06]
[-1.58254905e-03 -1.59944195e-03 5.00418773e-03 -2.11613456e-06
0.00000000e+00 6.05749699e-06]
[-6.12274552e-07 -3.53123406e-06 -2.11613456e-06 1.71614966e-02
0.00000000e+00 -1.46803795e-08]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.71984174e-02 0.00000000e+00]
[ 3.28208010e-06 2.72789449e-06 6.05749699e-06 -1.46803795e-08
0.00000000e+00 1.15557012e-02]] | [[ 3.13285650e+02 1.38697420e+02 1.43405830e+02 5.73990167e-02
0.00000000e+00 -1.96895023e-01]
[ 1.38697420e+02 3.14398825e+02 1.44350994e+02 8.74399317e-02
0.00000000e+00 -1.89280360e-01]
[ 1.43405830e+02 1.44350994e+02 2.91321869e+02 7.07405567e-02
0.00000000e+00 -2.27517478e-01]
[ 5.73990167e-02 8.74399317e-02 7.07405567e-02 5.82700051e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
5.81448850e+01 0.00000000e+00]
[-1.96895023e-01 -1.89280360e-01 -2.27517478e-01 0.00000000e+00
0.00000000e+00 8.65375904e+01]] | [[ 3.13285650e+02 1.38697420e+02 1.43405830e+02 5.73990167e-02
0.00000000e+00 -1.96895023e-01]
[ 1.38697420e+02 3.14398825e+02 1.44350994e+02 8.74399317e-02
0.00000000e+00 -1.89280360e-01]
[ 1.43405830e+02 1.44350994e+02 2.91321869e+02 7.07405567e-02
0.00000000e+00 -2.27517478e-01]
[ 5.73990167e-02 8.74399317e-02 7.07405567e-02 5.82700051e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
5.81448850e+01 0.00000000e+00]
[-1.96895023e-01 -1.89280360e-01 -2.27517478e-01 0.00000000e+00
0.00000000e+00 8.65375904e+01]] |
mp-15965 | Hf5Si3 | 16 | 193 | 297.188489 | Full Formula (Hf10 Si6)
Reduced Formula: Hf5Si3
abc : 7.891778 7.891777 5.510002
angles: 90.000000 90.000000 120.000004
Sites (16)
# SP a b c
--- ---- -------- -------- ----
0 Hf 0 0.747203 0.75
1 Hf 0 0.252797 0.25
2 Hf 0.747203 0.747203 0.25
3 Hf 0.747203 0 0.75
4 Hf 0.252797 0.252797 0.75
5 Hf 0.252797 0 0.25
6 Hf 0.333333 0.666667 0.5
7 Hf 0.666667 0.333333 0
8 Hf 0.666667 0.333333 0.5
9 Hf 0.333333 0.666667 0
10 Si 0.390625 0 0.75
11 Si 0.390625 0.390625 0.25
12 Si 0 0.609375 0.25
13 Si 0 0.390625 0.75
14 Si 0.609375 0.609375 0.75
15 Si 0.609375 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_Hf5Si3
_symmetry_space_group_name_H-M 'P6_3/mcm'
_cell_length_a 7.89177764
_cell_length_b 7.89177690625
_cell_length_c 5.51000161
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000003076
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 193
_chemical_formula_structural Hf5Si3
_chemical_formula_sum 'Hf10 Si6'
_cell_volume 297.18848881
_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 0.000000 0.747203 0.750000 0 . 1
Hf Hf2 1 0.000000 0.252797 0.250000 0 . 1
Hf Hf3 1 0.747203 0.747203 0.250000 0 . 1
Hf Hf4 1 0.747203 0.000000 0.750000 0 . 1
Hf Hf5 1 0.252797 0.252797 0.750000 0 . 1
Hf Hf6 1 0.252797 0.000000 0.250000 0 . 1
Hf Hf7 1 0.333333 0.666667 0.500000 0 . 1
Hf Hf8 1 0.666667 0.333333 0.000000 0 . 1
Hf Hf9 1 0.666667 0.333333 0.500000 0 . 1
Hf Hf10 1 0.333333 0.666667 0.000000 0 . 1
Si Si11 1 0.390625 0.000000 0.750000 0 . 1
Si Si12 1 0.390625 0.390625 0.250000 0 . 1
Si Si13 1 0.000000 0.609375 0.250000 0 . 1
Si Si14 1 0.000000 0.390625 0.750000 0 . 1
Si Si15 1 0.609375 0.609375 0.750000 0 . 1
Si Si16 1 0.609375 0.000000 0.250000 0 . 1
| Hf10 Si6
1.0
7.891778 0.000000 0.000000
-3.945889 6.834479 0.000000
0.000000 0.000000 5.510002
Hf Si
10 6
direct
0.000000 0.747203 0.750000 Hf
0.000000 0.252797 0.250000 Hf
0.747203 0.747203 0.250000 Hf
0.747203 0.000000 0.750000 Hf
0.252797 0.252797 0.750000 Hf
0.252797 0.000000 0.250000 Hf
0.333333 0.666667 0.500000 Hf
0.666667 0.333333 0.000000 Hf
0.666667 0.333333 0.500000 Hf
0.333333 0.666667 0.000000 Hf
0.390625 0.000000 0.750000 Si
0.390625 0.390625 0.250000 Si
0.000000 0.609375 0.250000 Si
0.000000 0.390625 0.750000 Si
0.609375 0.609375 0.750000 Si
0.609375 0.000000 0.250000 Si | 0.097564 | 86.744972 | 87.535722 | 88.326471 | 140.965943 | 141.417454 | 141.868964 | 0.243442 | [[ 0.00439189 -0.00157822 -0.00063443 0. 0. 0. ]
[-0.00157822 0.0043999 -0.0006379 0. 0. 0. ]
[-0.00063443 -0.0006379 0.00400321 0. 0. 0. ]
[ 0. 0. 0. 0.01255636 0. 0. ]
[ 0. 0. 0. 0. 0.01257753 0. ]
[ 0. 0. 0. 0. 0. 0.01164561]] | [[275.08445262 107.47476578 60.72092892 0. 0.
0. ]
[107.47476578 274.64285827 60.79590855 0. 0.
0. ]
[ 60.72092892 60.79590855 269.11016236 0. 0.
0. ]
[ 0. 0. 0. 79.640944 0.
0. ]
[ 0. 0. 0. 0. 79.50684984
0. ]
[ 0. 0. 0. 0. 0.
85.86927348]] | [[275.08445262 107.47476578 60.72092892 0. 0.
0. ]
[107.47476578 274.64285827 60.79590855 0. 0.
0. ]
[ 60.72092892 60.79590855 269.11016236 0. 0.
0. ]
[ 0. 0. 0. 79.640944 0.
0. ]
[ 0. 0. 0. 0. 79.50684984
0. ]
[ 0. 0. 0. 0. 0.
85.86927348]] |
mp-15987 | Hf3(SiCu2)2 | 9 | 189 | 137.671701 | Full Formula (Hf3 Cu4 Si2)
Reduced Formula: Hf3(Cu2Si)2
abc : 6.318475 6.318475 3.981892
angles: 90.000000 90.000000 120.000003
Sites (9)
# SP a b c
--- ---- -------- -------- ---
0 Hf 0 0.58601 0.5
1 Hf 0.41399 0.41399 0.5
2 Hf 0.58601 0 0.5
3 Cu 0.247549 0 0
4 Cu 0 0.247549 0
5 Cu 0 0 0.5
6 Cu 0.752451 0.752451 0
7 Si 0.666667 0.333333 0
8 Si 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_Hf3(SiCu2)2
_symmetry_space_group_name_H-M P-62m
_cell_length_a 6.31847521
_cell_length_b 6.31847506457
_cell_length_c 3.98189209
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000000709
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 189
_chemical_formula_structural Hf3(SiCu2)2
_chemical_formula_sum 'Hf3 Si2 Cu4'
_cell_volume 137.671700508
_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 0.586010 0.500000 0 . 1
Hf Hf2 1 0.413990 0.413990 0.500000 0 . 1
Hf Hf3 1 0.586010 0.000000 0.500000 0 . 1
Cu Cu4 1 0.247549 0.000000 0.000000 0 . 1
Cu Cu5 1 0.000000 0.247549 0.000000 0 . 1
Cu Cu6 1 0.000000 0.000000 0.500000 0 . 1
Cu Cu7 1 0.752451 0.752451 0.000000 0 . 1
Si Si8 1 0.666667 0.333333 0.000000 0 . 1
Si Si9 1 0.333333 0.666667 0.000000 0 . 1
| Hf3 Si2 Cu4
1.0
6.318475 0.000000 0.000000
-3.159238 5.471960 0.000000
0.000000 0.000000 3.981892
Hf Cu Si
3 4 2
direct
0.000000 0.586010 0.500000 Hf
0.413990 0.413990 0.500000 Hf
0.586010 0.000000 0.500000 Hf
0.247549 0.000000 0.000000 Cu
0.000000 0.247549 0.000000 Cu
0.000000 0.000000 0.500000 Cu
0.752451 0.752451 0.000000 Cu
0.666667 0.333333 0.000000 Si
0.333333 0.666667 0.000000 Si | 0.489191 | 76.442953 | 80.165664 | 83.888375 | 147.942129 | 148.104772 | 148.267416 | 0.270728 | [[ 5.87311090e-03 -7.97411678e-04 -2.66950640e-03 0.00000000e+00
2.82429966e-06 1.57624262e-06]
[-7.97411678e-04 5.86569840e-03 -2.65266348e-03 0.00000000e+00
-4.33710574e-08 1.56629751e-06]
[-2.66950640e-03 -2.65266348e-03 7.25975364e-03 0.00000000e+00
2.03174909e-06 -4.28661009e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 8.94798603e-03
0.00000000e+00 0.00000000e+00]
[ 2.82429966e-06 -4.33710574e-08 2.03174909e-06 0.00000000e+00
8.96280238e-03 -1.19967103e-09]
[ 1.57624262e-06 1.56629751e-06 -4.28661009e-06 0.00000000e+00
-1.19967103e-09 1.40066051e-02]] | [[ 2.35315401e+02 8.51996537e+01 1.17659941e+02 0.00000000e+00
-1.00410725e-01 0.00000000e+00]
[ 8.51996537e+01 2.35078160e+02 1.17224966e+02 0.00000000e+00
-5.22833667e-02 0.00000000e+00]
[ 1.17659941e+02 1.17224966e+02 2.23844057e+02 0.00000000e+00
-8.72514683e-02 4.21559900e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.11756992e+02
0.00000000e+00 0.00000000e+00]
[-1.00410725e-01 -5.22833667e-02 -8.72514683e-02 0.00000000e+00
1.11572298e+02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 4.21559900e-02 0.00000000e+00
0.00000000e+00 7.13949007e+01]] | [[ 2.35315401e+02 8.51996537e+01 1.17659941e+02 0.00000000e+00
-1.00410725e-01 0.00000000e+00]
[ 8.51996537e+01 2.35078160e+02 1.17224966e+02 0.00000000e+00
-5.22833667e-02 0.00000000e+00]
[ 1.17659941e+02 1.17224966e+02 2.23844057e+02 0.00000000e+00
-8.72514683e-02 4.21559900e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.11756992e+02
0.00000000e+00 0.00000000e+00]
[-1.00410725e-01 -5.22833667e-02 -8.72514683e-02 0.00000000e+00
1.11572298e+02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 4.21559900e-02 0.00000000e+00
0.00000000e+00 7.13949007e+01]] |
mp-15988 | Li2CuSb | 16 | 216 | 256.590847 | Full Formula (Li8 Cu4 Sb4)
Reduced Formula: Li2CuSb
abc : 6.354485 6.354485 6.354485
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- ---- ---- ----
0 Li 0.75 0.25 0.25
1 Li 0 0.5 0
2 Li 0.75 0.75 0.75
3 Li 0 0 0.5
4 Li 0.25 0.25 0.75
5 Li 0.5 0.5 0.5
6 Li 0.25 0.75 0.25
7 Li 0.5 0 0
8 Cu 0 0 0
9 Cu 0 0.5 0.5
10 Cu 0.5 0 0.5
11 Cu 0.5 0.5 0
12 Sb 0.25 0.75 0.75
13 Sb 0.25 0.25 0.25
14 Sb 0.75 0.75 0.25
15 Sb 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_Li2CuSb
_symmetry_space_group_name_H-M F-43m
_cell_length_a 6.35448541
_cell_length_b 6.35448541
_cell_length_c 6.35448541
_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 Li2CuSb
_chemical_formula_sum 'Li8 Cu4 Sb4'
_cell_volume 256.59084719
_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 0.750000 0.250000 0.250000 0 . 1
Li Li2 1 0.000000 0.500000 0.000000 0 . 1
Li Li3 1 0.750000 0.750000 0.750000 0 . 1
Li Li4 1 0.000000 0.000000 0.500000 0 . 1
Li Li5 1 0.250000 0.250000 0.750000 0 . 1
Li Li6 1 0.500000 0.500000 0.500000 0 . 1
Li Li7 1 0.250000 0.750000 0.250000 0 . 1
Li Li8 1 0.500000 0.000000 0.000000 0 . 1
Cu Cu9 1 0.000000 0.000000 0.000000 0 . 1
Cu Cu10 1 0.000000 0.500000 0.500000 0 . 1
Cu Cu11 1 0.500000 0.000000 0.500000 0 . 1
Cu Cu12 1 0.500000 0.500000 0.000000 0 . 1
Sb Sb13 1 0.250000 0.750000 0.750000 0 . 1
Sb Sb14 1 0.250000 0.250000 0.250000 0 . 1
Sb Sb15 1 0.750000 0.750000 0.250000 0 . 1
Sb Sb16 1 0.750000 0.250000 0.750000 0 . 1
| Li8 Cu4 Sb4
1.0
6.354485 0.000000 0.000000
0.000000 6.354485 0.000000
0.000000 0.000000 6.354485
Li Cu Sb
8 4 4
direct
0.750000 0.250000 0.250000 Li
0.000000 0.500000 0.000000 Li
0.750000 0.750000 0.750000 Li
0.000000 0.000000 0.500000 Li
0.250000 0.250000 0.750000 Li
0.500000 0.500000 0.500000 Li
0.250000 0.750000 0.250000 Li
0.500000 0.000000 0.000000 Li
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
0.250000 0.750000 0.750000 Sb
0.250000 0.250000 0.250000 Sb
0.750000 0.750000 0.250000 Sb
0.750000 0.250000 0.750000 Sb | 2.438987 | 27.53367 | 34.249097 | 40.964524 | 53.29076 | 53.290765 | 53.29077 | 0.235353 | [[ 0.02373055 -0.0087463 -0.00873483 0. 0. 0. ]
[-0.0087463 0.02373187 -0.00873364 0. 0. 0. ]
[-0.00873483 -0.00873364 0.0237321 0. 0. 0. ]
[ 0. 0. 0. 0.01724107 0. 0. ]
[ 0. 0. 0. 0. 0.01724137 0. ]
[ 0. 0. 0. 0. 0. 0.01723435]] | [[73.83835237 43.04386877 43.01749924 0. 0. 0. ]
[43.04386877 73.83046761 43.0130525 0. 0. 0. ]
[43.01749924 43.0130525 73.79926828 0. 0. 0. ]
[ 0. 0. 0. 58.00105225 0. 0. ]
[ 0. 0. 0. 0. 58.00001486 0. ]
[ 0. 0. 0. 0. 0. 58.02366174]] | [[73.83835237 43.04386877 43.01749924 0. 0. 0. ]
[43.04386877 73.83046761 43.0130525 0. 0. 0. ]
[43.01749924 43.0130525 73.79926828 0. 0. 0. ]
[ 0. 0. 0. 58.00105225 0. 0. ]
[ 0. 0. 0. 0. 58.00001486 0. ]
[ 0. 0. 0. 0. 0. 58.02366174]] |
mp-1601 | TaRu | 2 | 123 | 32.177915 | Full Formula (Ta1 Ru1)
Reduced Formula: TaRu
abc : 3.064556 3.064556 3.426280
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Ta 0.5 0.5 0.5
1 Ru 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_TaRu
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 3.06455575
_cell_length_b 3.06455575
_cell_length_c 3.42627997
_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 TaRu
_chemical_formula_sum 'Ta1 Ru1'
_cell_volume 32.1779150019
_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 0.500000 0.500000 0.500000 0 . 1
Ru Ru2 1 0.000000 0.000000 0.000000 0 . 1
| Ta1 Ru1
1.0
3.064556 0.000000 0.000000
0.000000 3.064556 0.000000
0.000000 0.000000 3.426280
Ta Ru
1 1
direct
0.500000 0.500000 0.500000 Ta
0.000000 0.000000 0.000000 Ru | 0.167431 | 71.842095 | 73.039475 | 74.236856 | 252.306644 | 252.402876 | 252.499107 | 0.36804 | [[ 0.0039477 -0.00108497 -0.00159731 0. 0. 0. ]
[-0.00108497 0.00394767 -0.00159729 0. 0. 0. ]
[-0.00159731 -0.00159729 0.00462721 0. 0. 0. ]
[ 0. 0. 0. 0.01583509 0. 0. ]
[ 0. 0. 0. 0. 0.0158351 0. ]
[ 0. 0. 0. 0. 0. 0.01552403]] | [[383.45020363 184.74883003 196.14125762 0. 0.
0. ]
[184.74883003 383.45172358 196.14100954 0. 0.
0. ]
[196.14125762 196.14100954 351.5278404 0. 0.
0. ]
[ 0. 0. 0. 63.15090639 0.
0. ]
[ 0. 0. 0. 0. 63.15086785
0. ]
[ 0. 0. 0. 0. 0.
64.4162805 ]] | [[383.45020363 184.74883003 196.14125762 0. 0.
0. ]
[184.74883003 383.45172358 196.14100954 0. 0.
0. ]
[196.14125762 196.14100954 351.5278404 0. 0.
0. ]
[ 0. 0. 0. 63.15090639 0.
0. ]
[ 0. 0. 0. 0. 63.15086785
0. ]
[ 0. 0. 0. 0. 0.
64.4162805 ]] |
mp-1606 | NbAu2 | 3 | 191 | 53.280667 | Full Formula (Nb1 Au2)
Reduced Formula: NbAu2
abc : 4.710318 4.710318 2.772927
angles: 90.000000 90.000000 120.000000
Sites (3)
# SP a b c
--- ---- -------- -------- ---
0 Nb 0 0 0
1 Au 0.666667 0.333333 0.5
2 Au 0.333333 0.666667 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_NbAu2
_symmetry_space_group_name_H-M P6/mmm
_cell_length_a 4.71031841
_cell_length_b 4.71031831832
_cell_length_c 2.77292741
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000000574
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 191
_chemical_formula_structural NbAu2
_chemical_formula_sum 'Nb1 Au2'
_cell_volume 53.280666995
_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
Au Au2 1 0.666667 0.333333 0.500000 0 . 1
Au Au3 1 0.333333 0.666667 0.500000 0 . 1
| Nb1 Au2
1.0
4.710318 0.000000 0.000000
-2.355159 4.079255 0.000000
0.000000 0.000000 2.772927
Nb Au
1 2
direct
0.000000 0.000000 0.000000 Nb
0.666667 0.333333 0.500000 Au
0.333333 0.666667 0.500000 Au | 1.146463 | 57.117 | 63.661748 | 70.206496 | 174.983251 | 175.03697 | 175.090688 | 0.337811 | [[ 4.87057704e-03 -2.28963304e-03 -6.26594117e-04 0.00000000e+00
0.00000000e+00 7.38311685e-06]
[-2.28963304e-03 4.86218683e-03 -6.23618750e-04 0.00000000e+00
0.00000000e+00 -9.83450284e-06]
[-6.26594117e-04 -6.23618750e-04 3.06176060e-03 0.00000000e+00
0.00000000e+00 5.93562988e-07]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 2.56109381e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.56986551e-02 0.00000000e+00]
[ 7.38311685e-06 -9.83450284e-06 5.93562988e-07 0.00000000e+00
0.00000000e+00 1.44508581e-02]] | [[ 2.85033747e+02 1.45506867e+02 8.79694214e+01 0.00000000e+00
0.00000000e+00 -5.02160600e-02]
[ 1.45506867e+02 2.85465822e+02 8.79218043e+01 0.00000000e+00
0.00000000e+00 1.16320643e-01]
[ 8.79694214e+01 8.79218043e+01 3.62520442e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 3.90458169e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
3.89125421e+01 0.00000000e+00]
[-5.02160600e-02 1.16320643e-01 0.00000000e+00 0.00000000e+00
0.00000000e+00 6.92001478e+01]] | [[ 2.85033747e+02 1.45506867e+02 8.79694214e+01 0.00000000e+00
0.00000000e+00 -5.02160600e-02]
[ 1.45506867e+02 2.85465822e+02 8.79218043e+01 0.00000000e+00
0.00000000e+00 1.16320643e-01]
[ 8.79694214e+01 8.79218043e+01 3.62520442e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 3.90458169e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
3.89125421e+01 0.00000000e+00]
[-5.02160600e-02 1.16320643e-01 0.00000000e+00 0.00000000e+00
0.00000000e+00 6.92001478e+01]] |
mp-1609 | Cr3Ir | 8 | 223 | 100.537029 | Full Formula (Cr6 Ir2)
Reduced Formula: Cr3Ir
abc : 4.649883 4.649883 4.649883
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- ---- ----
0 Cr 0.25 0 0.5
1 Cr 0.75 0 0.5
2 Cr 0 0.5 0.25
3 Cr 0 0.5 0.75
4 Cr 0.5 0.75 0
5 Cr 0.5 0.25 0
6 Ir 0 0 0
7 Ir 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_Cr3Ir
_symmetry_space_group_name_H-M Pm-3n
_cell_length_a 4.64988289
_cell_length_b 4.64988289
_cell_length_c 4.64988289
_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 Cr3Ir
_chemical_formula_sum 'Cr6 Ir2'
_cell_volume 100.537028558
_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
Cr Cr1 1 0.250000 0.000000 0.500000 0 . 1
Cr Cr2 1 0.750000 0.000000 0.500000 0 . 1
Cr Cr3 1 0.000000 0.500000 0.250000 0 . 1
Cr Cr4 1 0.000000 0.500000 0.750000 0 . 1
Cr Cr5 1 0.500000 0.750000 0.000000 0 . 1
Cr Cr6 1 0.500000 0.250000 0.000000 0 . 1
Ir Ir7 1 0.000000 0.000000 0.000000 0 . 1
Ir Ir8 1 0.500000 0.500000 0.500000 0 . 1
| Cr6 Ir2
1.0
4.649883 0.000000 0.000000
0.000000 4.649883 0.000000
0.000000 0.000000 4.649883
Cr Ir
6 2
direct
0.250000 0.000000 0.500000 Cr
0.750000 0.000000 0.500000 Cr
0.000000 0.500000 0.250000 Cr
0.000000 0.500000 0.750000 Cr
0.500000 0.750000 0.000000 Cr
0.500000 0.250000 0.000000 Cr
0.000000 0.000000 0.000000 Ir
0.500000 0.500000 0.500000 Ir | 0.24329 | 101.233022 | 103.695921 | 106.158821 | 275.796234 | 275.796277 | 275.796319 | 0.332943 | [[ 2.86274454e-03 -8.27695473e-04 -8.27509291e-04 -2.66546443e-06
0.00000000e+00 0.00000000e+00]
[-8.27695473e-04 2.86529473e-03 -8.28283209e-04 -1.60746216e-07
0.00000000e+00 0.00000000e+00]
[-8.27509291e-04 -8.28283209e-04 2.86480200e-03 1.19246474e-07
0.00000000e+00 0.00000000e+00]
[-2.66546443e-06 -1.60746216e-07 1.19246474e-07 1.15472317e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.15373133e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.15380142e-02]] | [[4.56583136e+02 1.85523370e+02 1.85525096e+02 1.06060492e-01
0.00000000e+00 0.00000000e+00]
[1.85523370e+02 4.56217377e+02 1.85492575e+02 4.72599700e-02
0.00000000e+00 0.00000000e+00]
[1.85525096e+02 1.85492575e+02 4.56284281e+02 4.06952500e-02
0.00000000e+00 0.00000000e+00]
[1.06060492e-01 4.72599700e-02 4.06952500e-02 8.66008677e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
8.66752919e+01 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 8.66700269e+01]] | [[4.56583136e+02 1.85523370e+02 1.85525096e+02 1.06060492e-01
0.00000000e+00 0.00000000e+00]
[1.85523370e+02 4.56217377e+02 1.85492575e+02 4.72599700e-02
0.00000000e+00 0.00000000e+00]
[1.85525096e+02 1.85492575e+02 4.56284281e+02 4.06952500e-02
0.00000000e+00 0.00000000e+00]
[1.06060492e-01 4.72599700e-02 4.06952500e-02 8.66008677e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
8.66752919e+01 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 8.66700269e+01]] |
mp-1620 | Si2W | 6 | 139 | 82.21461 | Full Formula (Si4 W2)
Reduced Formula: Si2W
abc : 3.231974 3.231974 7.870700
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- --- --------
0 Si 0.5 0.5 0.834599
1 Si 0.5 0.5 0.165401
2 Si 0 0 0.334599
3 Si 0 0 0.665401
4 W 0 0 0
5 W 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_Si2W
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 3.23197376
_cell_length_b 3.23197376
_cell_length_c 7.87069977
_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 Si2W
_chemical_formula_sum 'Si4 W2'
_cell_volume 82.2146095681
_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
Si Si1 1 0.500000 0.500000 0.834599 0 . 1
Si Si2 1 0.500000 0.500000 0.165401 0 . 1
Si Si3 1 0.000000 0.000000 0.334599 0 . 1
Si Si4 1 0.000000 0.000000 0.665401 0 . 1
W W5 1 0.000000 0.000000 0.000000 0 . 1
W W6 1 0.500000 0.500000 0.500000 0 . 1
| Si4 W2
1.0
3.231974 0.000000 0.000000
0.000000 3.231974 0.000000
0.000000 0.000000 7.870700
Si W
4 2
direct
0.500000 0.500000 0.834599 Si
0.500000 0.500000 0.165401 Si
0.000000 0.000000 0.334599 Si
0.000000 0.000000 0.665401 Si
0.000000 0.000000 0.000000 W
0.500000 0.500000 0.500000 W | 0.060916 | 187.728465 | 188.751003 | 189.77354 | 217.777903 | 218.479917 | 219.181932 | 0.164618 | [[ 0.00260095 -0.00061263 -0.0003478 0. 0. 0. ]
[-0.00061263 0.00260095 -0.0003478 0. 0. 0. ]
[-0.0003478 -0.0003478 0.0020064 0. 0. 0. ]
[ 0. 0. 0. 0.00510481 0. 0. ]
[ 0. 0. 0. 0. 0.00510481 0. ]
[ 0. 0. 0. 0. 0. 0.0050692 ]] | [[423.29234015 112.11344101 92.81101964 0. 0.
0. ]
[112.11344101 423.29233918 92.81076441 0. 0.
0. ]
[ 92.81101964 92.81076441 530.58226025 0. 0.
0. ]
[ 0. 0. 0. 195.89372596 0.
0. ]
[ 0. 0. 0. 0. 195.89378372
0. ]
[ 0. 0. 0. 0. 0.
197.26961969]] | [[423.29234015 112.11344101 92.81101964 0. 0.
0. ]
[112.11344101 423.29233918 92.81076441 0. 0.
0. ]
[ 92.81101964 92.81076441 530.58226025 0. 0.
0. ]
[ 0. 0. 0. 195.89372596 0.
0. ]
[ 0. 0. 0. 0. 195.89378372
0. ]
[ 0. 0. 0. 0. 0.
197.26961969]] |
mp-16245 | CaSbAu | 6 | 194 | 157.686141 | Full Formula (Ca2 Sb2 Au2)
Reduced Formula: CaSbAu
abc : 4.697775 4.697774 8.250467
angles: 90.000000 90.000000 119.999998
Sites (6)
# SP a b c
--- ---- -------- -------- ----
0 Ca 0 0 0
1 Ca 0 0 0.5
2 Sb 0.333333 0.666667 0.75
3 Sb 0.666667 0.333333 0.25
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_CaSbAu
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 4.69777464
_cell_length_b 4.69777483096
_cell_length_c 8.2504666
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999998655
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural CaSbAu
_chemical_formula_sum 'Ca2 Sb2 Au2'
_cell_volume 157.68614064
_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 0.000000 0.000000 0.500000 0 . 1
Sb Sb3 1 0.333333 0.666667 0.750000 0 . 1
Sb Sb4 1 0.666667 0.333333 0.250000 0 . 1
Au Au5 1 0.333333 0.666667 0.250000 0 . 1
Au Au6 1 0.666667 0.333333 0.750000 0 . 1
| Ca2 Sb2 Au2
1.0
4.697775 0.000000 0.000000
-2.348887 4.068392 0.000000
0.000000 0.000000 8.250467
Ca Sb Au
2 2 2
direct
0.000000 0.000000 0.000000 Ca
0.000000 0.000000 0.500000 Ca
0.333333 0.666667 0.750000 Sb
0.666667 0.333333 0.250000 Sb
0.333333 0.666667 0.250000 Au
0.666667 0.333333 0.750000 Au | 1.019603 | 22.144912 | 23.743349 | 25.341785 | 46.396264 | 53.304561 | 60.212859 | 0.306079 | [[ 0.01180901 -0.00644793 -0.00188473 0. 0. 0. ]
[-0.00644793 0.01187271 -0.00193265 0. 0. 0. ]
[-0.00188473 -0.00193265 0.01840237 0. 0. 0. ]
[ 0. 0. 0. 0.05890882 0. 0. ]
[ 0. 0. 0. 0. 0.05928757 0. ]
[ 0. 0. 0. 0. 0. 0.03778991]] | [[127.69461808 72.72157139 20.71556528 0. 0.
0. ]
[ 72.72157139 127.10636485 20.79693242 0. 0.
0. ]
[ 20.71556528 20.79693242 58.64661145 0. 0.
0. ]
[ 0. 0. 0. 16.97538669 0.
0. ]
[ 0. 0. 0. 0. 16.86694321
0. ]
[ 0. 0. 0. 0. 0.
26.4620884 ]] | [[127.69461808 72.72157139 20.71556528 0. 0.
0. ]
[ 72.72157139 127.10636485 20.79693242 0. 0.
0. ]
[ 20.71556528 20.79693242 58.64661145 0. 0.
0. ]
[ 0. 0. 0. 16.97538669 0.
0. ]
[ 0. 0. 0. 0. 16.86694321
0. ]
[ 0. 0. 0. 0. 0.
26.4620884 ]] |
mp-16246 | CdSbAu | 12 | 216 | 298.845176 | Full Formula (Cd4 Sb4 Au4)
Reduced Formula: CdSbAu
abc : 6.685729 6.685729 6.685729
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- ---- ----
0 Cd 0 0 0.5
1 Cd 0 0.5 0
2 Cd 0.5 0 0
3 Cd 0.5 0.5 0.5
4 Sb 0 0 0
5 Sb 0 0.5 0.5
6 Sb 0.5 0 0.5
7 Sb 0.5 0.5 0
8 Au 0.25 0.75 0.75
9 Au 0.25 0.25 0.25
10 Au 0.75 0.75 0.25
11 Au 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_CdSbAu
_symmetry_space_group_name_H-M F-43m
_cell_length_a 6.68572871
_cell_length_b 6.68572871
_cell_length_c 6.68572871
_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 CdSbAu
_chemical_formula_sum 'Cd4 Sb4 Au4'
_cell_volume 298.84517623
_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
Cd Cd1 1 0.000000 0.000000 0.500000 0 . 1
Cd Cd2 1 0.000000 0.500000 0.000000 0 . 1
Cd Cd3 1 0.500000 0.000000 0.000000 0 . 1
Cd Cd4 1 0.500000 0.500000 0.500000 0 . 1
Sb Sb5 1 0.000000 0.000000 0.000000 0 . 1
Sb Sb6 1 0.000000 0.500000 0.500000 0 . 1
Sb Sb7 1 0.500000 0.000000 0.500000 0 . 1
Sb Sb8 1 0.500000 0.500000 0.000000 0 . 1
Au Au9 1 0.250000 0.750000 0.750000 0 . 1
Au Au10 1 0.250000 0.250000 0.250000 0 . 1
Au Au11 1 0.750000 0.750000 0.250000 0 . 1
Au Au12 1 0.750000 0.250000 0.750000 0 . 1
| Cd4 Sb4 Au4
1.0
6.685729 0.000000 0.000000
0.000000 6.685729 0.000000
0.000000 0.000000 6.685729
Cd Sb Au
4 4 4
direct
0.000000 0.000000 0.500000 Cd
0.000000 0.500000 0.000000 Cd
0.500000 0.000000 0.000000 Cd
0.500000 0.500000 0.500000 Cd
0.000000 0.000000 0.000000 Sb
0.000000 0.500000 0.500000 Sb
0.500000 0.000000 0.500000 Sb
0.500000 0.500000 0.000000 Sb
0.250000 0.750000 0.750000 Au
0.250000 0.250000 0.250000 Au
0.750000 0.750000 0.250000 Au
0.750000 0.250000 0.750000 Au | 0.360781 | 13.478219 | 13.964487 | 14.450755 | 70.540135 | 70.540135 | 70.540135 | 0.407145 | [[ 0.0345912 -0.01493295 -0.01493287 0. 0. 0. ]
[-0.01493295 0.03459127 -0.01493297 0. 0. 0. ]
[-0.01493287 -0.01493297 0.03459141 0. 0. 0. ]
[ 0. 0. 0. 0.05762389 0. 0. ]
[ 0. 0. 0. 0. 0.05762423 0. ]
[ 0. 0. 0. 0. 0. 0.05762389]] | [[84.0017365 63.80960359 63.80929368 0. 0. 0. ]
[63.80960359 84.00177956 63.80936907 0. 0. 0. ]
[63.80929368 63.80936907 84.00116847 0. 0. 0. ]
[ 0. 0. 0. 17.35391439 0. 0. ]
[ 0. 0. 0. 0. 17.35381052 0. ]
[ 0. 0. 0. 0. 0. 17.35391286]] | [[84.0017365 63.80960359 63.80929368 0. 0. 0. ]
[63.80960359 84.00177956 63.80936907 0. 0. 0. ]
[63.80929368 63.80936907 84.00116847 0. 0. 0. ]
[ 0. 0. 0. 17.35391439 0. 0. ]
[ 0. 0. 0. 0. 17.35381052 0. ]
[ 0. 0. 0. 0. 0. 17.35391286]] |
mp-16266 | CaZnSi | 6 | 194 | 128.270974 | Full Formula (Ca2 Zn2 Si2)
Reduced Formula: CaZnSi
abc : 4.236450 4.236449 8.252654
angles: 90.000000 90.000000 119.999990
Sites (6)
# SP a b c
--- ---- -------- -------- ----
0 Ca 0 0 0.5
1 Ca 0 0 0
2 Zn 0.333333 0.666667 0.25
3 Zn 0.666667 0.333333 0.75
4 Si 0.666667 0.333333 0.25
5 Si 0.333333 0.666667 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_CaZnSi
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 4.23644976
_cell_length_b 4.23644965375
_cell_length_c 8.25265369
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999993021
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural CaZnSi
_chemical_formula_sum 'Ca2 Zn2 Si2'
_cell_volume 128.27097424
_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 0.500000 0 . 1
Ca Ca2 1 0.000000 0.000000 0.000000 0 . 1
Zn Zn3 1 0.333333 0.666667 0.250000 0 . 1
Zn Zn4 1 0.666667 0.333333 0.750000 0 . 1
Si Si5 1 0.666667 0.333333 0.250000 0 . 1
Si Si6 1 0.333333 0.666667 0.750000 0 . 1
| Ca2 Zn2 Si2
1.0
4.236450 0.000000 0.000000
-2.118224 3.668873 0.000000
0.000000 0.000000 8.252654
Ca Zn Si
2 2 2
direct
0.000000 0.000000 0.500000 Ca
0.000000 0.000000 0.000000 Ca
0.333333 0.666667 0.250000 Zn
0.666667 0.333333 0.750000 Zn
0.666667 0.333333 0.250000 Si
0.333333 0.666667 0.750000 Si | 0.82451 | 39.832144 | 42.373808 | 44.915471 | 50.066139 | 54.732709 | 59.39928 | 0.192307 | [[ 0.00750628 -0.00089637 -0.00319721 0. 0. 0. ]
[-0.00089637 0.00764034 -0.00322418 0. 0. 0. ]
[-0.00319721 -0.00322418 0.01946247 0. 0. 0. ]
[ 0. 0. 0. 0.02639927 0. 0. ]
[ 0. 0. 0. 0. 0.02634967 0. ]
[ 0. 0. 0. 0. 0. 0.01687535]] | [[149.36744443 29.97390686 29.50293528 0. 0.
0. ]
[ 29.97390686 146.73684583 29.23263416 0. 0.
0. ]
[ 29.50293528 29.23263416 61.07027431 0. 0.
0. ]
[ 0. 0. 0. 37.87983351 0.
0. ]
[ 0. 0. 0. 0. 37.9511327
0. ]
[ 0. 0. 0. 0. 0.
59.25802625]] | [[149.36744443 29.97390686 29.50293528 0. 0.
0. ]
[ 29.97390686 146.73684583 29.23263416 0. 0.
0. ]
[ 29.50293528 29.23263416 61.07027431 0. 0.
0. ]
[ 0. 0. 0. 37.87983351 0.
0. ]
[ 0. 0. 0. 0. 37.9511327
0. ]
[ 0. 0. 0. 0. 0.
59.25802625]] |
mp-16271 | Li2CdSb | 16 | 225 | 316.987689 | Full Formula (Li8 Cd4 Sb4)
Reduced Formula: Li2CdSb
abc : 6.818374 6.818374 6.818374
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 Cd 0 0 0
9 Cd 0 0.5 0.5
10 Cd 0.5 0 0.5
11 Cd 0.5 0.5 0
12 Sb 0 0.5 0
13 Sb 0 0 0.5
14 Sb 0.5 0.5 0.5
15 Sb 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_Li2CdSb
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 6.81837367
_cell_length_b 6.81837367
_cell_length_c 6.81837367
_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 Li2CdSb
_chemical_formula_sum 'Li8 Cd4 Sb4'
_cell_volume 316.987688577
_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
Cd Cd9 1 0.000000 0.000000 0.000000 0 . 1
Cd Cd10 1 0.000000 0.500000 0.500000 0 . 1
Cd Cd11 1 0.500000 0.000000 0.500000 0 . 1
Cd Cd12 1 0.500000 0.500000 0.000000 0 . 1
Sb Sb13 1 0.000000 0.500000 0.000000 0 . 1
Sb Sb14 1 0.000000 0.000000 0.500000 0 . 1
Sb Sb15 1 0.500000 0.500000 0.500000 0 . 1
Sb Sb16 1 0.500000 0.000000 0.000000 0 . 1
| Li8 Cd4 Sb4
1.0
6.818374 0.000000 0.000000
0.000000 6.818374 0.000000
0.000000 0.000000 6.818374
Li Cd Sb
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 0.000000 Cd
0.000000 0.500000 0.500000 Cd
0.500000 0.000000 0.500000 Cd
0.500000 0.500000 0.000000 Cd
0.000000 0.500000 0.000000 Sb
0.000000 0.000000 0.500000 Sb
0.500000 0.500000 0.500000 Sb
0.500000 0.000000 0.000000 Sb | 4.008096 | 10.085889 | 14.128411 | 18.170932 | 38.16221 | 38.16221 | 38.162211 | 0.335224 | [[ 0.06688631 -0.02907425 -0.02907804 0. 0. 0. ]
[-0.02907425 0.06688676 -0.02907531 0. 0. 0. ]
[-0.02907804 -0.02907531 0.06688606 0. 0. 0. ]
[ 0. 0. 0. 0.0372975 0. 0. ]
[ 0. 0. 0. 0. 0.03729766 0. ]
[ 0. 0. 0. 0. 0. 0.03729797]] | [[45.10984839 34.68774792 34.68978336 0. 0. 0. ]
[34.68774792 45.10749582 34.68833508 0. 0. 0. ]
[34.68978336 34.68833508 45.11081796 0. 0. 0. ]
[ 0. 0. 0. 26.8114501 0. 0. ]
[ 0. 0. 0. 0. 26.81133359 0. ]
[ 0. 0. 0. 0. 0. 26.81111045]] | [[45.10984839 34.68774792 34.68978336 0. 0. 0. ]
[34.68774792 45.10749582 34.68833508 0. 0. 0. ]
[34.68978336 34.68833508 45.11081796 0. 0. 0. ]
[ 0. 0. 0. 26.8114501 0. 0. ]
[ 0. 0. 0. 0. 26.81133359 0. ]
[ 0. 0. 0. 0. 0. 26.81111045]] |
mp-16297 | Sc3SnC | 5 | 221 | 93.28826 | Full Formula (Sc3 Sn1 C1)
Reduced Formula: Sc3SnC
abc : 4.535331 4.535331 4.535331
angles: 90.000000 90.000000 90.000000
Sites (5)
# SP a b c
--- ---- --- --- ---
0 Sc 0 0.5 0.5
1 Sc 0.5 0.5 0
2 Sc 0.5 0 0.5
3 Sn 0 0 0
4 C 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_Sc3SnC
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 4.5353311
_cell_length_b 4.5353311
_cell_length_c 4.5353311
_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 Sc3SnC
_chemical_formula_sum 'Sc3 Sn1 C1'
_cell_volume 93.2882602978
_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 0.500000 0.500000 0 . 1
Sc Sc2 1 0.500000 0.500000 0.000000 0 . 1
Sc Sc3 1 0.500000 0.000000 0.500000 0 . 1
Sn Sn4 1 0.000000 0.000000 0.000000 0 . 1
C C5 1 0.500000 0.500000 0.500000 0 . 1
| Sc3 Sn1 C1
1.0
4.535331 0.000000 0.000000
0.000000 4.535331 0.000000
0.000000 0.000000 4.535331
Sc Sn C
3 1 1
direct
0.000000 0.500000 0.500000 Sc
0.500000 0.500000 0.000000 Sc
0.500000 0.000000 0.500000 Sc
0.000000 0.000000 0.000000 Sn
0.500000 0.500000 0.500000 C | 0.038996 | 81.209271 | 81.525954 | 81.842638 | 102.075848 | 102.075848 | 102.075848 | 0.184622 | [[ 0.00475882 -0.00074655 -0.00074663 0. 0. 0. ]
[-0.00074655 0.00475881 -0.00074666 0. 0. 0. ]
[-0.00074663 -0.00074666 0.00475868 0. 0. 0. ]
[ 0. 0. 0. 0.01318264 0. 0. ]
[ 0. 0. 0. 0. 0.01318259 0. ]
[ 0. 0. 0. 0. 0. 0.01318258]] | [[223.16646481 41.52581063 41.52990234 0. 0.
0. ]
[ 41.52581063 223.16727693 41.531313 0. 0.
0. ]
[ 41.52990234 41.531313 223.17483703 0. 0.
0. ]
[ 0. 0. 0. 75.85731828 0.
0. ]
[ 0. 0. 0. 0. 75.85765304
0. ]
[ 0. 0. 0. 0. 0.
75.85770041]] | [[223.16646481 41.52581063 41.52990234 0. 0.
0. ]
[ 41.52581063 223.16727693 41.531313 0. 0.
0. ]
[ 41.52990234 41.531313 223.17483703 0. 0.
0. ]
[ 0. 0. 0. 75.85731828 0.
0. ]
[ 0. 0. 0. 0. 75.85765304
0. ]
[ 0. 0. 0. 0. 0.
75.85770041]] |
mp-1641 | CrSb | 4 | 194 | 82.147974 | Full Formula (Cr2 Sb2)
Reduced Formula: CrSb
abc : 4.018332 4.018333 5.874550
angles: 90.000000 90.000000 120.000009
Sites (4)
# SP a b c
--- ---- -------- -------- ----
0 Cr 0 0 0
1 Cr 0 0 0.5
2 Sb 0.333333 0.666667 0.25
3 Sb 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_CrSb
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 4.0183321
_cell_length_b 4.0183322812
_cell_length_c 5.87454972
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000006741
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural CrSb
_chemical_formula_sum 'Cr2 Sb2'
_cell_volume 82.147974389
_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
Cr Cr1 1 0.000000 0.000000 0.000000 0 . 1
Cr Cr2 1 0.000000 0.000000 0.500000 0 . 1
Sb Sb3 1 0.333333 0.666667 0.250000 0 . 1
Sb Sb4 1 0.666667 0.333333 0.750000 0 . 1
| Cr2 Sb2
1.0
4.018332 0.000000 0.000000
-2.009167 3.479978 0.000000
0.000000 0.000000 5.874550
Cr Sb
2 2
direct
0.000000 0.000000 0.000000 Cr
0.000000 0.000000 0.500000 Cr
0.333333 0.666667 0.250000 Sb
0.666667 0.333333 0.750000 Sb | 0.778757 | 43.604964 | 46.980166 | 50.355368 | 71.484485 | 71.653054 | 71.821624 | 0.230967 | [[ 1.08534369e-02 -4.10758153e-03 -2.54175689e-03 0.00000000e+00
0.00000000e+00 -2.81063881e-05]
[-4.10758153e-03 1.09006587e-02 -2.40275887e-03 0.00000000e+00
0.00000000e+00 1.40538344e-07]
[-2.54175689e-03 -2.40275887e-03 1.03391483e-02 0.00000000e+00
0.00000000e+00 -2.33750621e-05]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.35607041e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.35689286e-02 0.00000000e+00]
[-2.81063881e-05 1.40538344e-07 -2.33750621e-05 0.00000000e+00
0.00000000e+00 3.26757557e-02]] | [[1.23545065e+02 5.61239340e+01 4.34152785e+01 0.00000000e+00
0.00000000e+00 1.37084903e-01]
[5.61239340e+01 1.22186494e+02 4.21930208e+01 0.00000000e+00
0.00000000e+00 7.79334283e-02]
[4.34152785e+01 4.21930208e+01 1.17198586e+02 0.00000000e+00
0.00000000e+00 1.21002287e-01]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 7.37424835e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
7.36977862e+01 0.00000000e+00]
[1.37084903e-01 7.79334283e-02 1.21002287e-01 0.00000000e+00
0.00000000e+00 3.06039340e+01]] | [[1.23545065e+02 5.61239340e+01 4.34152785e+01 0.00000000e+00
0.00000000e+00 1.37084903e-01]
[5.61239340e+01 1.22186494e+02 4.21930208e+01 0.00000000e+00
0.00000000e+00 7.79334283e-02]
[4.34152785e+01 4.21930208e+01 1.17198586e+02 0.00000000e+00
0.00000000e+00 1.21002287e-01]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 7.37424835e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
7.36977862e+01 0.00000000e+00]
[1.37084903e-01 7.79334283e-02 1.21002287e-01 0.00000000e+00
0.00000000e+00 3.06039340e+01]] |
mp-1646 | Li3Hg | 16 | 225 | 281.762662 | Full Formula (Li12 Hg4)
Reduced Formula: Li3Hg
abc : 6.555832 6.555832 6.555832
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- ---- ---- ----
0 Li 0.75 0.25 0.25
1 Li 0 0 0.5
2 Li 0.25 0.75 0.75
3 Li 0.75 0.75 0.75
4 Li 0 0.5 0
5 Li 0.25 0.25 0.25
6 Li 0.25 0.25 0.75
7 Li 0.5 0 0
8 Li 0.75 0.75 0.25
9 Li 0.25 0.75 0.25
10 Li 0.5 0.5 0.5
11 Li 0.75 0.25 0.75
12 Hg 0 0 0
13 Hg 0 0.5 0.5
14 Hg 0.5 0 0.5
15 Hg 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_Li3Hg
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 6.55583197
_cell_length_b 6.55583197
_cell_length_c 6.55583197
_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 Li3Hg
_chemical_formula_sum 'Li12 Hg4'
_cell_volume 281.76266181
_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 0.750000 0.250000 0.250000 0 . 1
Li Li2 1 0.000000 0.000000 0.500000 0 . 1
Li Li3 1 0.250000 0.750000 0.750000 0 . 1
Li Li4 1 0.750000 0.750000 0.750000 0 . 1
Li Li5 1 0.000000 0.500000 0.000000 0 . 1
Li Li6 1 0.250000 0.250000 0.250000 0 . 1
Li Li7 1 0.250000 0.250000 0.750000 0 . 1
Li Li8 1 0.500000 0.000000 0.000000 0 . 1
Li Li9 1 0.750000 0.750000 0.250000 0 . 1
Li Li10 1 0.250000 0.750000 0.250000 0 . 1
Li Li11 1 0.500000 0.500000 0.500000 0 . 1
Li Li12 1 0.750000 0.250000 0.750000 0 . 1
Hg Hg13 1 0.000000 0.000000 0.000000 0 . 1
Hg Hg14 1 0.000000 0.500000 0.500000 0 . 1
Hg Hg15 1 0.500000 0.000000 0.500000 0 . 1
Hg Hg16 1 0.500000 0.500000 0.000000 0 . 1
| Li12 Hg4
1.0
6.555832 0.000000 0.000000
0.000000 6.555832 0.000000
0.000000 0.000000 6.555832
Li Hg
12 4
direct
0.750000 0.250000 0.250000 Li
0.000000 0.000000 0.500000 Li
0.250000 0.750000 0.750000 Li
0.750000 0.750000 0.750000 Li
0.000000 0.500000 0.000000 Li
0.250000 0.250000 0.250000 Li
0.250000 0.250000 0.750000 Li
0.500000 0.000000 0.000000 Li
0.750000 0.750000 0.250000 Li
0.250000 0.750000 0.250000 Li
0.500000 0.500000 0.500000 Li
0.750000 0.250000 0.750000 Li
0.000000 0.000000 0.000000 Hg
0.000000 0.500000 0.500000 Hg
0.500000 0.000000 0.500000 Hg
0.500000 0.500000 0.000000 Hg | 1.966663 | 9.400523 | 11.249289 | 13.098055 | 25.849682 | 25.849682 | 25.849682 | 0.309975 | [[ 0.0654716 -0.02628772 -0.0262884 0. 0. 0. ]
[-0.02628772 0.06546622 -0.0262852 0. 0. 0. ]
[-0.0262884 -0.0262852 0.06547001 0. 0. 0. ]
[ 0. 0. 0. 0.05494477 0. 0. ]
[ 0. 0. 0. 0. 0.05494575 0. ]
[ 0. 0. 0. 0. 0. 0.05496925]] | [[33.11481997 22.21727269 22.21660058 0. 0. 0. ]
[22.21727269 33.11651438 22.21674848 0. 0. 0. ]
[22.21660058 22.21674848 33.1145587 0. 0. 0. ]
[ 0. 0. 0. 18.20009508 0. 0. ]
[ 0. 0. 0. 0. 18.19977051 0. ]
[ 0. 0. 0. 0. 0. 18.19198751]] | [[33.11481997 22.21727269 22.21660058 0. 0. 0. ]
[22.21727269 33.11651438 22.21674848 0. 0. 0. ]
[22.21660058 22.21674848 33.1145587 0. 0. 0. ]
[ 0. 0. 0. 18.20009508 0. 0. ]
[ 0. 0. 0. 0. 18.19977051 0. ]
[ 0. 0. 0. 0. 0. 18.19198751]] |
mp-1648 | Al12Re | 26 | 204 | 428.096433 | Full Formula (Al24 Re2)
Reduced Formula: Al12Re
abc : 7.536688 7.536688 7.536688
angles: 90.000000 90.000000 90.000000
Sites (26)
# SP a b c
--- ---- -------- -------- --------
0 Al 0.812157 0 0.308427
1 Al 0.691573 0.812157 0
2 Al 0 0.691573 0.187843
3 Al 0.308427 0.812157 0
4 Al 0 0.308427 0.812157
5 Al 0.308427 0.187843 0
6 Al 0 0.691573 0.812157
7 Al 0 0.308427 0.187843
8 Al 0.691573 0.187843 0
9 Al 0.187843 0 0.308427
10 Al 0.812157 0 0.691573
11 Al 0.187843 0 0.691573
12 Al 0.312157 0.5 0.808427
13 Al 0.191573 0.312157 0.5
14 Al 0.5 0.191573 0.687843
15 Al 0.808427 0.312157 0.5
16 Al 0.5 0.808427 0.312157
17 Al 0.808427 0.687843 0.5
18 Al 0.5 0.191573 0.312157
19 Al 0.5 0.808427 0.687843
20 Al 0.191573 0.687843 0.5
21 Al 0.687843 0.5 0.808427
22 Al 0.312157 0.5 0.191573
23 Al 0.687843 0.5 0.191573
24 Re 0 0 0
25 Re 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_Al12Re
_symmetry_space_group_name_H-M Im3
_cell_length_a 7.53668799
_cell_length_b 7.53668799
_cell_length_c 7.53668799
_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 204
_chemical_formula_structural Al12Re
_chemical_formula_sum 'Al24 Re2'
_cell_volume 428.096432889
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Al Al1 1 0.812157 0.000000 0.308427 0 . 1
Al Al2 1 0.691573 0.812157 0.000000 0 . 1
Al Al3 1 0.000000 0.691573 0.187843 0 . 1
Al Al4 1 0.308427 0.812157 0.000000 0 . 1
Al Al5 1 0.000000 0.308427 0.812157 0 . 1
Al Al6 1 0.308427 0.187843 0.000000 0 . 1
Al Al7 1 0.000000 0.691573 0.812157 0 . 1
Al Al8 1 0.000000 0.308427 0.187843 0 . 1
Al Al9 1 0.691573 0.187843 0.000000 0 . 1
Al Al10 1 0.187843 0.000000 0.308427 0 . 1
Al Al11 1 0.812157 0.000000 0.691573 0 . 1
Al Al12 1 0.187843 0.000000 0.691573 0 . 1
Al Al13 1 0.312157 0.500000 0.808427 0 . 1
Al Al14 1 0.191573 0.312157 0.500000 0 . 1
Al Al15 1 0.500000 0.191573 0.687843 0 . 1
Al Al16 1 0.808427 0.312157 0.500000 0 . 1
Al Al17 1 0.500000 0.808427 0.312157 0 . 1
Al Al18 1 0.808427 0.687843 0.500000 0 . 1
Al Al19 1 0.500000 0.191573 0.312157 0 . 1
Al Al20 1 0.500000 0.808427 0.687843 0 . 1
Al Al21 1 0.191573 0.687843 0.500000 0 . 1
Al Al22 1 0.687843 0.500000 0.808427 0 . 1
Al Al23 1 0.312157 0.500000 0.191573 0 . 1
Al Al24 1 0.687843 0.500000 0.191573 0 . 1
Re Re25 1 0.000000 0.000000 0.000000 0 . 1
Re Re26 1 0.500000 0.500000 0.500000 0 . 1
| Al24 Re2
1.0
7.536688 0.000000 0.000000
0.000000 7.536688 0.000000
0.000000 0.000000 7.536688
Al Re
24 2
direct
0.812157 0.000000 0.308427 Al
0.691573 0.812157 0.000000 Al
0.000000 0.691573 0.187843 Al
0.308427 0.812157 0.000000 Al
0.000000 0.308427 0.812157 Al
0.308427 0.187843 0.000000 Al
0.000000 0.691573 0.812157 Al
0.000000 0.308427 0.187843 Al
0.691573 0.187843 0.000000 Al
0.187843 0.000000 0.308427 Al
0.812157 0.000000 0.691573 Al
0.187843 0.000000 0.691573 Al
0.312157 0.500000 0.808427 Al
0.191573 0.312157 0.500000 Al
0.500000 0.191573 0.687843 Al
0.808427 0.312157 0.500000 Al
0.500000 0.808427 0.312157 Al
0.808427 0.687843 0.500000 Al
0.500000 0.191573 0.312157 Al
0.500000 0.808427 0.687843 Al
0.191573 0.687843 0.500000 Al
0.687843 0.500000 0.808427 Al
0.312157 0.500000 0.191573 Al
0.687843 0.500000 0.191573 Al
0.000000 0.000000 0.000000 Re
0.500000 0.500000 0.500000 Re | 0.003487 | 78.794253 | 78.821612 | 78.848971 | 95.897328 | 95.898031 | 95.898734 | 0.177415 | [[ 0.00553423 -0.00103627 -0.00101355 0. 0. 0. ]
[-0.00103627 0.00551195 -0.00102512 0. 0. 0. ]
[-0.00101355 -0.00102512 0.00553152 0. 0. 0. ]
[ 0. 0. 0. 0.01240955 0. 0. ]
[ 0. 0. 0. 0. 0.01243372 0. ]
[ 0. 0. 0. 0. 0. 0.01240962]] | [[197.35721159 45.39402639 44.57470663 0. 0.
0. ]
[ 45.39402639 198.34124776 45.07484879 0. 0.
0. ]
[ 44.57470663 45.07484879 197.30298203 0. 0.
0. ]
[ 0. 0. 0. 80.5831155 0.
0. ]
[ 0. 0. 0. 0. 80.42645585
0. ]
[ 0. 0. 0. 0. 0.
80.58266317]] | [[197.35721159 45.39402639 44.57470663 0. 0.
0. ]
[ 45.39402639 198.34124776 45.07484879 0. 0.
0. ]
[ 44.57470663 45.07484879 197.30298203 0. 0.
0. ]
[ 0. 0. 0. 80.5831155 0.
0. ]
[ 0. 0. 0. 0. 80.42645585
0. ]
[ 0. 0. 0. 0. 0.
80.58266317]] |
mp-16481 | TiAlAu | 6 | 194 | 99.719682 | Full Formula (Ti2 Al2 Au2)
Reduced Formula: TiAlAu
abc : 4.451703 4.451704 5.810290
angles: 90.000000 90.000000 119.999987
Sites (6)
# SP a b c
--- ---- -------- -------- ----
0 Ti 0 0 0
1 Ti 0 0 0.5
2 Al 0.333333 0.666667 0.25
3 Al 0.666667 0.333333 0.75
4 Au 0.333333 0.666667 0.75
5 Au 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_TiAlAu
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 4.45170289
_cell_length_b 4.45170351358
_cell_length_c 5.81029025
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999995441
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural TiAlAu
_chemical_formula_sum 'Ti2 Al2 Au2'
_cell_volume 99.7196816445
_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 0.000000 0.000000 0.000000 0 . 1
Ti Ti2 1 0.000000 0.000000 0.500000 0 . 1
Al Al3 1 0.333333 0.666667 0.250000 0 . 1
Al Al4 1 0.666667 0.333333 0.750000 0 . 1
Au Au5 1 0.333333 0.666667 0.750000 0 . 1
Au Au6 1 0.666667 0.333333 0.250000 0 . 1
| Ti2 Al2 Au2
1.0
4.451703 0.000000 0.000000
-2.225851 3.855289 0.000000
0.000000 0.000000 5.810290
Ti Al Au
2 2 2
direct
0.000000 0.000000 0.000000 Ti
0.000000 0.000000 0.500000 Ti
0.333333 0.666667 0.250000 Al
0.666667 0.333333 0.750000 Al
0.333333 0.666667 0.750000 Au
0.666667 0.333333 0.250000 Au | 0.215703 | 56.707636 | 57.629576 | 58.551517 | 124.797748 | 128.112688 | 131.427628 | 0.30441 | [[ 5.62474717e-03 -1.59441884e-03 -2.15503911e-03 0.00000000e+00
0.00000000e+00 -5.41981574e-06]
[-1.59441884e-03 5.55621347e-03 -2.12925841e-03 0.00000000e+00
0.00000000e+00 1.53632795e-06]
[-2.15503911e-03 -2.12925841e-03 8.58943717e-03 0.00000000e+00
0.00000000e+00 2.07652265e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.96561402e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.97011090e-02 0.00000000e+00]
[-5.41981574e-06 1.53632795e-06 2.07652265e-06 0.00000000e+00
0.00000000e+00 1.46154791e-02]] | [[2.39065393e+02 1.01202127e+02 8.50673450e+01 0.00000000e+00
0.00000000e+00 6.59278050e-02]
[1.01202127e+02 2.41712277e+02 8.53097154e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[8.50673450e+01 8.53097154e+01 1.58912611e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 5.08746880e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
5.07585639e+01 0.00000000e+00]
[6.59278050e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 6.84206350e+01]] | [[2.39065393e+02 1.01202127e+02 8.50673450e+01 0.00000000e+00
0.00000000e+00 6.59278050e-02]
[1.01202127e+02 2.41712277e+02 8.53097154e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[8.50673450e+01 8.53097154e+01 1.58912611e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 5.08746880e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
5.07585639e+01 0.00000000e+00]
[6.59278050e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 6.84206350e+01]] |
mp-16488 | Al9Co2 | 22 | 14 | 331.786322 | Full Formula (Al18 Co4)
Reduced Formula: Al9Co2
abc : 6.200481 6.281764 8.549623
angles: 90.000000 94.908288 90.000000
Sites (22)
# SP a b c
--- ---- -------- -------- --------
0 Al 0 0 0
1 Al 0 0.5 0.5
2 Al 0.594542 0.033581 0.73224
3 Al 0.405458 0.533581 0.76776
4 Al 0.405458 0.966419 0.26776
5 Al 0.594542 0.466419 0.23224
6 Al 0.912392 0.710295 0.770467
7 Al 0.087608 0.210295 0.729533
8 Al 0.087608 0.289705 0.229533
9 Al 0.912392 0.789705 0.270467
10 Al 0.60953 0.808119 0.002795
11 Al 0.39047 0.308119 0.497205
12 Al 0.39047 0.191881 0.997205
13 Al 0.60953 0.691881 0.502795
14 Al 0.784635 0.385966 0.956123
15 Al 0.215365 0.885966 0.543877
16 Al 0.215365 0.614034 0.043877
17 Al 0.784635 0.114034 0.456123
18 Co 0.73619 0.381475 0.6666
19 Co 0.26381 0.881475 0.8334
20 Co 0.26381 0.618525 0.3334
21 Co 0.73619 0.118525 0.1666 | #\#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_Al9Co2
_symmetry_space_group_name_H-M 'P2_1/c'
_cell_length_a 6.2004810639
_cell_length_b 6.28176412
_cell_length_c 8.54962340202
_cell_angle_alpha 90.0
_cell_angle_beta 94.9082909794
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 14
_chemical_formula_structural Al9Co2
_chemical_formula_sum 'Al18 Co4'
_cell_volume 331.786321774
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Al Al1 1 0.000000 0.000000 0.000000 0 . 1
Al Al2 1 0.000000 0.500000 0.500000 0 . 1
Al Al3 1 0.594542 0.033581 0.732240 0 . 1
Al Al4 1 0.405458 0.533581 0.767760 0 . 1
Al Al5 1 0.405458 0.966419 0.267760 0 . 1
Al Al6 1 0.594542 0.466419 0.232240 0 . 1
Al Al7 1 0.912392 0.710295 0.770467 0 . 1
Al Al8 1 0.087608 0.210295 0.729533 0 . 1
Al Al9 1 0.087608 0.289705 0.229533 0 . 1
Al Al10 1 0.912392 0.789705 0.270467 0 . 1
Al Al11 1 0.609530 0.808119 0.002795 0 . 1
Al Al12 1 0.390470 0.308119 0.497205 0 . 1
Al Al13 1 0.390470 0.191881 0.997205 0 . 1
Al Al14 1 0.609530 0.691881 0.502795 0 . 1
Al Al15 1 0.784635 0.385966 0.956123 0 . 1
Al Al16 1 0.215365 0.885966 0.543877 0 . 1
Al Al17 1 0.215365 0.614034 0.043877 0 . 1
Al Al18 1 0.784635 0.114034 0.456123 0 . 1
Co Co19 1 0.736190 0.381475 0.666600 0 . 1
Co Co20 1 0.263810 0.881475 0.833400 0 . 1
Co Co21 1 0.263810 0.618525 0.333400 0 . 1
Co Co22 1 0.736190 0.118525 0.166600 0 . 1
| Al18 Co4
1.0
6.177906 0.000000 -0.528625
0.000000 6.281764 0.000000
-0.002622 0.000000 8.549623
Al Co
18 4
direct
0.000000 0.000000 0.000000 Al
0.000000 0.500000 0.500000 Al
0.594542 0.033581 0.732240 Al
0.405458 0.533581 0.767760 Al
0.405458 0.966419 0.267760 Al
0.594542 0.466419 0.232240 Al
0.912392 0.710295 0.770467 Al
0.087608 0.210295 0.729533 Al
0.087608 0.289705 0.229533 Al
0.912392 0.789705 0.270467 Al
0.609530 0.808119 0.002795 Al
0.390470 0.308119 0.497205 Al
0.390470 0.191881 0.997205 Al
0.609530 0.691881 0.502795 Al
0.784635 0.385966 0.956123 Al
0.215365 0.885966 0.543877 Al
0.215365 0.614034 0.043877 Al
0.784635 0.114034 0.456123 Al
0.736190 0.381475 0.666600 Co
0.263810 0.881475 0.833400 Co
0.263810 0.618525 0.333400 Co
0.736190 0.118525 0.166600 Co | 0.133782 | 72.959617 | 73.857082 | 74.754547 | 105.53332 | 106.10178 | 106.670241 | 0.217501 | [[ 0.00516317 -0.0011829 -0.00074949 0. -0.00076499 0. ]
[-0.0011829 0.00542195 -0.00134985 0. 0.00083332 0. ]
[-0.00074949 -0.00134985 0.00545504 0. -0.00131903 0. ]
[ 0. 0. 0. 0.01393214 0. 0.00042432]
[-0.00076499 0.00083332 -0.00131903 0. 0.01671802 0. ]
[ 0. 0. 0. 0.00042432 0. 0.0121177 ]] | [[214.95849991 56.75052084 46.15186431 0. 10.64867332
0. ]
[ 56.75052084 212.1331281 59.49568264 0. -3.28291851
0. ]
[ 46.15186431 59.49568264 208.14440485 0. 15.5685667
0. ]
[ 0. 0. 0. 71.85310881 0.
-2.51605182]
[ 10.64867332 -3.28291851 15.5685667 0. 61.6949263
0. ]
[ 0. 0. 0. -2.51605182 0.
82.61204293]] | [[202.3099296 60.0334654 47.58181324 0. -18.4632403
0. ]
[ 60.0334654 212.1331281 56.21273808 0. 3.00200649
0. ]
[ 47.58181324 56.21273808 217.93307729 0. -6.79405491
0. ]
[ 0. 0. 0. 82.10638874 0.
3.39339517]
[-18.4632403 3.00200649 -6.79405491 0. 63.12487524
0. ]
[ 0. 0. 0. 3.39339517 0.
72.35876301]] |
mp-1649 | Fe3Pt | 4 | 221 | 52.435067 | Full Formula (Fe3 Pt1)
Reduced Formula: Fe3Pt
abc : 3.742892 3.742892 3.742892
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Fe 0 0.5 0.5
1 Fe 0.5 0.5 0
2 Fe 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_Fe3Pt
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.74289182
_cell_length_b 3.74289182
_cell_length_c 3.74289182
_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 Fe3Pt
_chemical_formula_sum 'Fe3 Pt1'
_cell_volume 52.4350667171
_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
Fe Fe1 1 0.000000 0.500000 0.500000 0 . 1
Fe Fe2 1 0.500000 0.500000 0.000000 0 . 1
Fe Fe3 1 0.500000 0.000000 0.500000 0 . 1
Pt Pt4 1 0.000000 0.000000 0.000000 0 . 1
| Fe3 Pt1
1.0
3.742892 0.000000 0.000000
0.000000 3.742892 0.000000
0.000000 0.000000 3.742892
Fe Pt
3 1
direct
0.000000 0.500000 0.500000 Fe
0.500000 0.500000 0.000000 Fe
0.500000 0.000000 0.500000 Fe
0.000000 0.000000 0.000000 Pt | 3.368642 | 29.816996 | 39.861274 | 49.905551 | 180.231693 | 180.231693 | 180.231693 | 0.397009 | [[ 0.02168091 -0.00991581 -0.00991545 0. 0. 0. ]
[-0.00991581 0.02167966 -0.00991478 0. 0. 0. ]
[-0.00991545 -0.00991478 0.02167991 0. 0. 0. ]
[ 0. 0. 0. 0.01376918 0. 0. ]
[ 0. 0. 0. 0. 0.01376922 0. ]
[ 0. 0. 0. 0. 0. 0.01376919]] | [[201.32904071 169.68328659 169.6796407 0. 0.
0. ]
[169.68328659 201.33649967 169.68207829 0. 0.
0. ]
[169.6796407 169.68207829 201.32968479 0. 0.
0. ]
[ 0. 0. 0. 72.62598016 0.
0. ]
[ 0. 0. 0. 0. 72.62576988
0. ]
[ 0. 0. 0. 0. 0.
72.62593277]] | [[201.32904071 169.68328659 169.6796407 0. 0.
0. ]
[169.68328659 201.33649967 169.68207829 0. 0.
0. ]
[169.6796407 169.68207829 201.32968479 0. 0.
0. ]
[ 0. 0. 0. 72.62598016 0.
0. ]
[ 0. 0. 0. 0. 72.62576988
0. ]
[ 0. 0. 0. 0. 0.
72.62593277]] |
mp-16493 | YAl2Co | 16 | 63 | 285.615103 | Full Formula (Y4 Al8 Co4)
Reduced Formula: YAl2Co
abc : 4.026727 10.101938 7.021408
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- --- -------- --------
0 Y 0 0.059136 0.75
1 Y 0 0.940864 0.25
2 Y 0.5 0.559136 0.75
3 Y 0.5 0.440864 0.25
4 Al 0.5 0.838117 0.943659
5 Al 0.5 0.161883 0.056341
6 Al 0.5 0.161883 0.443659
7 Al 0.5 0.838117 0.556341
8 Al 0 0.338117 0.943659
9 Al 0 0.661883 0.056341
10 Al 0 0.661883 0.443659
11 Al 0 0.338117 0.556341
12 Co 0 0.783124 0.75
13 Co 0 0.216876 0.25
14 Co 0.5 0.283124 0.75
15 Co 0.5 0.716876 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_YAl2Co
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 4.02672731
_cell_length_b 10.1019384
_cell_length_c 7.02140838
_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 YAl2Co
_chemical_formula_sum 'Y4 Al8 Co4'
_cell_volume 285.615103431
_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 0.000000 0.059136 0.750000 0 . 1
Y Y2 1 0.000000 0.940864 0.250000 0 . 1
Y Y3 1 0.500000 0.559136 0.750000 0 . 1
Y Y4 1 0.500000 0.440864 0.250000 0 . 1
Al Al5 1 0.500000 0.838117 0.943659 0 . 1
Al Al6 1 0.500000 0.161883 0.056341 0 . 1
Al Al7 1 0.500000 0.161883 0.443659 0 . 1
Al Al8 1 0.500000 0.838117 0.556341 0 . 1
Al Al9 1 0.000000 0.338117 0.943659 0 . 1
Al Al10 1 0.000000 0.661883 0.056341 0 . 1
Al Al11 1 0.000000 0.661883 0.443659 0 . 1
Al Al12 1 0.000000 0.338117 0.556341 0 . 1
Co Co13 1 0.000000 0.783124 0.750000 0 . 1
Co Co14 1 0.000000 0.216876 0.250000 0 . 1
Co Co15 1 0.500000 0.283124 0.750000 0 . 1
Co Co16 1 0.500000 0.716876 0.250000 0 . 1
| Y4 Al8 Co4
1.0
4.026727 0.000000 0.000000
0.000000 10.101938 0.000000
0.000000 0.000000 7.021408
Y Al Co
4 8 4
direct
0.000000 0.059136 0.750000 Y
0.000000 0.940864 0.250000 Y
0.500000 0.559136 0.750000 Y
0.500000 0.440864 0.250000 Y
0.500000 0.838117 0.943659 Al
0.500000 0.161883 0.056341 Al
0.500000 0.161883 0.443659 Al
0.500000 0.838117 0.556341 Al
0.000000 0.338117 0.943659 Al
0.000000 0.661883 0.056341 Al
0.000000 0.661883 0.443659 Al
0.000000 0.338117 0.556341 Al
0.000000 0.783124 0.750000 Co
0.000000 0.216876 0.250000 Co
0.500000 0.283124 0.750000 Co
0.500000 0.716876 0.250000 Co | 0.927809 | 41.921461 | 45.487112 | 49.052763 | 85.910405 | 89.22888 | 92.547356 | 0.282132 | [[ 0.01011309 -0.00354107 -0.00376818 0. 0. 0. ]
[-0.00354107 0.01448159 -0.00404858 0. 0. 0. ]
[-0.00376818 -0.00404858 0.00976102 0. 0. 0. ]
[ 0. 0. 0. 0.02815216 0. 0. ]
[ 0. 0. 0. 0. 0.01137475 0. ]
[ 0. 0. 0. 0. 0. 0.01879238]] | [[150.97623842 60.19067551 83.24870167 0. 0.
0. ]
[ 60.19067551 102.1072238 65.58723245 0. 0.
0. ]
[ 83.24870167 65.58723245 161.78952251 0. 0.
0. ]
[ 0. 0. 0. 35.52125414 0.
0. ]
[ 0. 0. 0. 0. 87.91405079
0. ]
[ 0. 0. 0. 0. 0.
53.21305112]] | [[161.78952251 65.58723245 83.24870167 0. 0.
0. ]
[ 65.58723245 102.1072238 60.19067551 0. 0.
0. ]
[ 83.24870167 60.19067551 150.97623842 0. 0.
0. ]
[ 0. 0. 0. 53.21305112 0.
0. ]
[ 0. 0. 0. 0. 87.91405079
0. ]
[ 0. 0. 0. 0. 0.
35.52125414]] |
mp-16497 | ScAlCu2 | 16 | 225 | 240.508192 | Full Formula (Sc4 Al4 Cu8)
Reduced Formula: ScAlCu2
abc : 6.218848 6.218848 6.218848
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- ---- ---- ----
0 Sc 0.5 0 0
1 Sc 0.5 0.5 0.5
2 Sc 0 0 0.5
3 Sc 0 0.5 0
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 Cu 0.25 0.25 0.75
9 Cu 0.75 0.25 0.75
10 Cu 0.25 0.75 0.25
11 Cu 0.75 0.75 0.25
12 Cu 0.75 0.25 0.25
13 Cu 0.25 0.25 0.25
14 Cu 0.75 0.75 0.75
15 Cu 0.25 0.75 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_ScAlCu2
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 6.21884823
_cell_length_b 6.21884823
_cell_length_c 6.21884823
_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 ScAlCu2
_chemical_formula_sum 'Sc4 Al4 Cu8'
_cell_volume 240.508192337
_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 0.500000 0.000000 0.000000 0 . 1
Sc Sc2 1 0.500000 0.500000 0.500000 0 . 1
Sc Sc3 1 0.000000 0.000000 0.500000 0 . 1
Sc Sc4 1 0.000000 0.500000 0.000000 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
Cu Cu9 1 0.250000 0.250000 0.750000 0 . 1
Cu Cu10 1 0.750000 0.250000 0.750000 0 . 1
Cu Cu11 1 0.250000 0.750000 0.250000 0 . 1
Cu Cu12 1 0.750000 0.750000 0.250000 0 . 1
Cu Cu13 1 0.750000 0.250000 0.250000 0 . 1
Cu Cu14 1 0.250000 0.250000 0.250000 0 . 1
Cu Cu15 1 0.750000 0.750000 0.750000 0 . 1
Cu Cu16 1 0.250000 0.750000 0.750000 0 . 1
| Sc4 Al4 Cu8
1.0
6.218848 0.000000 0.000000
0.000000 6.218848 0.000000
0.000000 0.000000 6.218848
Sc Al Cu
4 4 8
direct
0.500000 0.000000 0.000000 Sc
0.500000 0.500000 0.500000 Sc
0.000000 0.000000 0.500000 Sc
0.000000 0.500000 0.000000 Sc
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 0.250000 0.750000 Cu
0.750000 0.250000 0.750000 Cu
0.250000 0.750000 0.250000 Cu
0.750000 0.750000 0.250000 Cu
0.750000 0.250000 0.250000 Cu
0.250000 0.250000 0.250000 Cu
0.750000 0.750000 0.750000 Cu
0.250000 0.750000 0.750000 Cu | 1.233827 | 39.734683 | 44.637138 | 49.539594 | 107.846624 | 107.848218 | 107.849811 | 0.318145 | [[ 0.01453204 -0.0055887 -0.00582206 0. 0. 0. ]
[-0.0055887 0.01420777 -0.00558844 0. 0. 0. ]
[-0.00582206 -0.00558844 0.01453102 0. 0. 0. ]
[ 0. 0. 0. 0.01515835 0. 0. ]
[ 0. 0. 0. 0. 0.01515818 0. ]
[ 0. 0. 0. 0. 0. 0.01515806]] | [[140.48999339 91.1990354 91.36328187 0. 0.
0. ]
[ 91.1990354 142.13067351 91.20182501 0. 0.
0. ]
[ 91.36328187 91.20182501 140.49934894 0. 0.
0. ]
[ 0. 0. 0. 65.9702236 0.
0. ]
[ 0. 0. 0. 0. 65.97097
0. ]
[ 0. 0. 0. 0. 0.
65.97148391]] | [[140.48999339 91.1990354 91.36328187 0. 0.
0. ]
[ 91.1990354 142.13067351 91.20182501 0. 0.
0. ]
[ 91.36328187 91.20182501 140.49934894 0. 0.
0. ]
[ 0. 0. 0. 65.9702236 0.
0. ]
[ 0. 0. 0. 0. 65.97097
0. ]
[ 0. 0. 0. 0. 0.
65.97148391]] |
mp-165 | Si | 4 | 194 | 81.713475 | Full Formula (Si4)
Reduced Formula: Si
abc : 3.850758 3.850759 6.363125
angles: 90.000000 90.000000 119.999994
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.333333 0.666667 0.062941
1 Si 0.666667 0.333333 0.562941
2 Si 0.333333 0.666667 0.437059
3 Si 0.666667 0.333333 0.937059 | #\#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_Si
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 3.85075841
_cell_length_b 3.85075826911
_cell_length_c 6.36312544
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999992706
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Si
_chemical_formula_sum Si4
_cell_volume 81.7134745743
_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 0.333333 0.666667 0.062941 0 . 1
Si Si2 1 0.666667 0.333333 0.562941 0 . 1
Si Si3 1 0.333333 0.666667 0.437059 0 . 1
Si Si4 1 0.666667 0.333333 0.937059 0 . 1
| Si4
1.0
3.850758 0.000000 0.000000
-1.925379 3.334855 0.000000
0.000000 0.000000 6.363125
Si
4
direct
0.333333 0.666667 0.062941 Si
0.666667 0.333333 0.562941 Si
0.333333 0.666667 0.437059 Si
0.666667 0.333333 0.937059 Si | 0.21657 | 60.409683 | 61.71719 | 63.024697 | 88.96462 | 88.970411 | 88.976203 | 0.218296 | [[ 0.00597634 -0.0014592 -0.00075137 0. 0. 0. ]
[-0.0014592 0.00601191 -0.00075088 0. 0. 0. ]
[-0.00075137 -0.00075088 0.00517507 0. 0. 0. ]
[ 0. 0. 0. 0.02038283 0. 0. ]
[ 0. 0. 0. 0. 0.02045243 0. ]
[ 0. 0. 0. 0. 0. 0.01509989]] | [[183.46517389 48.74056491 33.70953793 0. 0.
0. ]
[ 48.74056491 182.35517428 33.53550058 0. 0.
0. ]
[ 33.70953793 33.53550058 202.99427091 0. 0.
0. ]
[ 0. 0. 0. 49.06089116 0.
0. ]
[ 0. 0. 0. 0. 48.89394034
0. ]
[ 0. 0. 0. 0. 0.
66.22564804]] | [[183.46517389 48.74056491 33.70953793 0. 0.
0. ]
[ 48.74056491 182.35517428 33.53550058 0. 0.
0. ]
[ 33.70953793 33.53550058 202.99427091 0. 0.
0. ]
[ 0. 0. 0. 49.06089116 0.
0. ]
[ 0. 0. 0. 0. 48.89394034
0. ]
[ 0. 0. 0. 0. 0.
66.22564804]] |
mp-16501 | HfAlPd2 | 16 | 225 | 265.788316 | Full Formula (Hf4 Al4 Pd8)
Reduced Formula: HfAlPd2
abc : 6.429521 6.429521 6.429521
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- ---- ---- ----
0 Hf 0.5 0.5 0.5
1 Hf 0.5 0 0
2 Hf 0 0.5 0
3 Hf 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 Pd 0.75 0.25 0.25
9 Pd 0.25 0.75 0.75
10 Pd 0.75 0.75 0.75
11 Pd 0.25 0.25 0.25
12 Pd 0.25 0.25 0.75
13 Pd 0.75 0.75 0.25
14 Pd 0.25 0.75 0.25
15 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_HfAlPd2
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 6.42952114
_cell_length_b 6.42952114
_cell_length_c 6.42952114
_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 HfAlPd2
_chemical_formula_sum 'Hf4 Al4 Pd8'
_cell_volume 265.788316167
_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 0.500000 0.500000 0.500000 0 . 1
Hf Hf2 1 0.500000 0.000000 0.000000 0 . 1
Hf Hf3 1 0.000000 0.500000 0.000000 0 . 1
Hf Hf4 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
Pd Pd9 1 0.750000 0.250000 0.250000 0 . 1
Pd Pd10 1 0.250000 0.750000 0.750000 0 . 1
Pd Pd11 1 0.750000 0.750000 0.750000 0 . 1
Pd Pd12 1 0.250000 0.250000 0.250000 0 . 1
Pd Pd13 1 0.250000 0.250000 0.750000 0 . 1
Pd Pd14 1 0.750000 0.750000 0.250000 0 . 1
Pd Pd15 1 0.250000 0.750000 0.250000 0 . 1
Pd Pd16 1 0.750000 0.250000 0.750000 0 . 1
| Hf4 Al4 Pd8
1.0
6.429521 0.000000 0.000000
0.000000 6.429521 0.000000
0.000000 0.000000 6.429521
Hf Al Pd
4 4 8
direct
0.500000 0.500000 0.500000 Hf
0.500000 0.000000 0.000000 Hf
0.000000 0.500000 0.000000 Hf
0.000000 0.000000 0.500000 Hf
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
0.750000 0.250000 0.250000 Pd
0.250000 0.750000 0.750000 Pd
0.750000 0.750000 0.750000 Pd
0.250000 0.250000 0.250000 Pd
0.250000 0.250000 0.750000 Pd
0.750000 0.750000 0.250000 Pd
0.250000 0.750000 0.250000 Pd
0.750000 0.250000 0.750000 Pd | 0.832691 | 24.250812 | 26.270155 | 28.289498 | 163.469992 | 163.469992 | 163.469992 | 0.423734 | [[ 0.02129502 -0.00962825 -0.0096277 0. 0. 0. ]
[-0.00962825 0.0212954 -0.00962803 0. 0. 0. ]
[-0.0096277 -0.00962803 0.02129485 0. 0. 0. ]
[ 0. 0. 0. 0.02749868 0. 0. ]
[ 0. 0. 0. 0. 0.02754036 0. ]
[ 0. 0. 0. 0. 0. 0.0274473 ]] | [[185.02924542 152.69093383 152.69029971 0. 0.
0. ]
[152.69093383 185.02844011 152.69043743 0. 0.
0. ]
[152.69029971 152.69043743 185.02889683 0. 0.
0. ]
[ 0. 0. 0. 36.36538221 0.
0. ]
[ 0. 0. 0. 0. 36.31034975
0. ]
[ 0. 0. 0. 0. 0.
36.4334548 ]] | [[185.02924542 152.69093383 152.69029971 0. 0.
0. ]
[152.69093383 185.02844011 152.69043743 0. 0.
0. ]
[152.69029971 152.69043743 185.02889683 0. 0.
0. ]
[ 0. 0. 0. 36.36538221 0.
0. ]
[ 0. 0. 0. 0. 36.31034975
0. ]
[ 0. 0. 0. 0. 0.
36.4334548 ]] |
mp-16506 | Li3Al2 | 5 | 166 | 80.960899 | Full Formula (Li3 Al2)
Reduced Formula: Li3Al2
abc : 5.361670 5.361670 5.361670
angles: 49.133501 49.133504 49.133501
Sites (5)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.403015 0.403015 0.403015
1 Li 0.596985 0.596985 0.596985
2 Li 0 0 0
3 Al 0.80265 0.80265 0.80265
4 Al 0.19735 0.19735 0.19735 | #\#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_Li3Al2
_symmetry_space_group_name_H-M R-3m
_cell_length_a 5.36167012833
_cell_length_b 5.36167030943
_cell_length_c 5.36167012833
_cell_angle_alpha 49.133498272
_cell_angle_beta 49.133501655
_cell_angle_gamma 49.133498272
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 166
_chemical_formula_structural Li3Al2
_chemical_formula_sum 'Li3 Al2'
_cell_volume 80.9608991654
_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 0.403015 0.403015 0.403015 0 . 1
Li Li2 1 0.596985 0.596985 0.596985 0 . 1
Li Li3 1 0.000000 0.000000 0.000000 0 . 1
Al Al4 1 0.802650 0.802650 0.802650 0 . 1
Al Al5 1 0.197350 0.197350 0.197350 0 . 1
| Li3 Al2
1.0
2.229131 -1.286989 4.703418
0.000000 2.573979 4.703418
-2.229131 -1.286989 4.703418
Li Al
3 2
direct
0.403015 0.403015 0.403015 Li
0.596985 0.596985 0.596985 Li
0.000000 0.000000 0.000000 Li
0.802650 0.802650 0.802650 Al
0.197350 0.197350 0.197350 Al | 2.050359 | 28.372857 | 34.124456 | 39.876055 | 38.616544 | 39.06471 | 39.512876 | 0.161729 | [[ 1.14801189e-02 -3.57270923e-03 -2.37739209e-04 1.01652200e-02
0.00000000e+00 0.00000000e+00]
[-3.57270923e-03 1.14046396e-02 -2.53077499e-04 -1.01032941e-02
0.00000000e+00 0.00000000e+00]
[-2.37739209e-04 -2.53077499e-04 1.11379300e-02 2.19837542e-05
0.00000000e+00 0.00000000e+00]
[ 1.01652200e-02 -1.01032941e-02 2.19837542e-05 4.95991231e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
4.81362583e-02 1.84138724e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.84138724e-02 2.77077628e-02]] | [[ 1.09310694e+02 1.76406812e+01 2.77119980e+00 -1.88108000e+01
0.00000000e+00 0.00000000e+00]
[ 1.76406812e+01 1.09901111e+02 2.83667998e+00 1.87700793e+01
0.00000000e+00 0.00000000e+00]
[ 2.77119980e+00 2.83667998e+00 8.99069557e+01 -2.99710137e-02
0.00000000e+00 0.00000000e+00]
[-1.88108000e+01 1.87700793e+01 -2.99710137e-02 2.78403351e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.78560313e+01 -1.85124079e+01]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
-1.85124079e+01 4.83938428e+01]] | [[ 1.09310694e+02 1.76406839e+01 2.77119713e+00 1.88107989e+01
0.00000000e+00 0.00000000e+00]
[ 1.76406839e+01 1.09901105e+02 2.83668264e+00 -1.87700829e+01
0.00000000e+00 0.00000000e+00]
[ 2.77119713e+00 2.83668264e+00 8.99069557e+01 2.99732383e-02
0.00000000e+00 0.00000000e+00]
[ 1.88107989e+01 -1.87700829e+01 2.99732383e-02 2.78403378e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.78560286e+01 1.85124064e+01]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.85124064e+01 4.83938454e+01]] |
mp-16514 | Al3Ni5 | 16 | 65 | 187.949633 | Full Formula (Al6 Ni10)
Reduced Formula: Al3Ni5
abc : 7.485006 6.662345 3.768966
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- -------- -------- ---
0 Al 0 0.5 0
1 Al 0.220175 0 0.5
2 Al 0.779825 0 0.5
3 Al 0.5 0 0
4 Al 0.720175 0.5 0.5
5 Al 0.279825 0.5 0.5
6 Ni 0 0 0
7 Ni 0.75 0.75 0
8 Ni 0.25 0.75 0
9 Ni 0 0.277107 0.5
10 Ni 0 0.722893 0.5
11 Ni 0.5 0.5 0
12 Ni 0.25 0.25 0
13 Ni 0.75 0.25 0
14 Ni 0.5 0.777107 0.5
15 Ni 0.5 0.222893 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_Al3Ni5
_symmetry_space_group_name_H-M Cmmm
_cell_length_a 7.48500641
_cell_length_b 6.66234473
_cell_length_c 3.76896586
_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 Al3Ni5
_chemical_formula_sum 'Al6 Ni10'
_cell_volume 187.94963247
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Al Al1 1 0.000000 0.500000 0.000000 0 . 1
Al Al2 1 0.220175 0.000000 0.500000 0 . 1
Al Al3 1 0.779825 0.000000 0.500000 0 . 1
Al Al4 1 0.500000 0.000000 0.000000 0 . 1
Al Al5 1 0.720175 0.500000 0.500000 0 . 1
Al Al6 1 0.279825 0.500000 0.500000 0 . 1
Ni Ni7 1 0.000000 0.000000 0.000000 0 . 1
Ni Ni8 1 0.750000 0.750000 0.000000 0 . 1
Ni Ni9 1 0.250000 0.750000 0.000000 0 . 1
Ni Ni10 1 0.000000 0.277107 0.500000 0 . 1
Ni Ni11 1 0.000000 0.722893 0.500000 0 . 1
Ni Ni12 1 0.500000 0.500000 0.000000 0 . 1
Ni Ni13 1 0.250000 0.250000 0.000000 0 . 1
Ni Ni14 1 0.750000 0.250000 0.000000 0 . 1
Ni Ni15 1 0.500000 0.777107 0.500000 0 . 1
Ni Ni16 1 0.500000 0.222893 0.500000 0 . 1
| Al6 Ni10
1.0
7.485006 0.000000 0.000000
0.000000 6.662345 0.000000
0.000000 0.000000 3.768966
Al Ni
6 10
direct
0.000000 0.500000 0.000000 Al
0.220175 0.000000 0.500000 Al
0.779825 0.000000 0.500000 Al
0.500000 0.000000 0.000000 Al
0.720175 0.500000 0.500000 Al
0.279825 0.500000 0.500000 Al
0.000000 0.000000 0.000000 Ni
0.750000 0.750000 0.000000 Ni
0.250000 0.750000 0.000000 Ni
0.000000 0.277107 0.500000 Ni
0.000000 0.722893 0.500000 Ni
0.500000 0.500000 0.000000 Ni
0.250000 0.250000 0.000000 Ni
0.750000 0.250000 0.000000 Ni
0.500000 0.777107 0.500000 Ni
0.500000 0.222893 0.500000 Ni | 1.3575 | 65.811252 | 74.740181 | 83.669109 | 167.123038 | 167.185871 | 167.248703 | 0.305465 | [[ 0.01182962 -0.00524852 -0.00437615 0. 0. 0. ]
[-0.00524852 0.00727072 -0.00010081 0. 0. 0. ]
[-0.00437615 -0.00010081 0.00633422 0. 0. 0. ]
[ 0. 0. 0. 0.01119728 0. 0. ]
[ 0. 0. 0. 0. 0.00985376 0. ]
[ 0. 0. 0. 0. 0. 0.00804374]] | [[203.44104057 148.83977659 142.92072227 0. 0.
0. ]
[148.83977659 246.4611313 106.7517922 0. 0.
0. ]
[142.92072227 106.7517922 258.31157173 0. 0.
0. ]
[ 0. 0. 0. 89.30737251 0.
0. ]
[ 0. 0. 0. 0. 101.48414102
0. ]
[ 0. 0. 0. 0. 0.
124.32021603]] | [[246.4611313 148.83977659 106.7517922 0. 0.
0. ]
[148.83977659 203.44104057 142.92072227 0. 0.
0. ]
[106.7517922 142.92072227 258.31157173 0. 0.
0. ]
[ 0. 0. 0. 101.48414102 0.
0. ]
[ 0. 0. 0. 0. 89.30737251
0. ]
[ 0. 0. 0. 0. 0.
124.32021603]] |
mp-1652 | ZnPd | 2 | 123 | 29.050191 | Full Formula (Zn1 Pd1)
Reduced Formula: ZnPd
abc : 2.916188 2.916188 3.416000
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Zn 0.5 0.5 0.5
1 Pd 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_ZnPd
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 2.91618841
_cell_length_b 2.91618841
_cell_length_c 3.41599979
_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 ZnPd
_chemical_formula_sum 'Zn1 Pd1'
_cell_volume 29.0501911565
_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
Zn Zn1 1 0.500000 0.500000 0.500000 0 . 1
Pd Pd2 1 0.000000 0.000000 0.000000 0 . 1
| Zn1 Pd1
1.0
2.916188 0.000000 0.000000
0.000000 2.916188 0.000000
0.000000 0.000000 3.416000
Zn Pd
1 1
direct
0.500000 0.500000 0.500000 Zn
0.000000 0.000000 0.000000 Pd | 0.948826 | 50.214875 | 54.950439 | 59.686002 | 138.694358 | 139.094194 | 139.49403 | 0.325456 | [[ 0.00744596 0.00012849 -0.00553644 0. 0. 0. ]
[ 0.00012849 0.00744591 -0.00553642 0. 0. 0. ]
[-0.00553644 -0.00553642 0.01420696 0. 0. 0. ]
[ 0. 0. 0. 0.01289373 0. 0. ]
[ 0. 0. 0. 0. 0.01289373 0. ]
[ 0. 0. 0. 0. 0. 0.02039372]] | [[221.73385348 85.07474533 119.56291058 0. 0.
0. ]
[ 85.07474533 221.73526841 119.56332436 0. 0.
0. ]
[119.56291058 119.56332436 163.57518744 0. 0.
0. ]
[ 0. 0. 0. 77.55710108 0.
0. ]
[ 0. 0. 0. 0. 77.55709588
0. ]
[ 0. 0. 0. 0. 0.
49.03470299]] | [[221.73385348 85.07474533 119.56291058 0. 0.
0. ]
[ 85.07474533 221.73526841 119.56332436 0. 0.
0. ]
[119.56291058 119.56332436 163.57518744 0. 0.
0. ]
[ 0. 0. 0. 77.55710108 0.
0. ]
[ 0. 0. 0. 0. 77.55709588
0. ]
[ 0. 0. 0. 0. 0.
49.03470299]] |
mp-16521 | Al3Os2 | 10 | 139 | 139.658727 | Full Formula (Al6 Os4)
Reduced Formula: Al3Os2
abc : 3.131428 3.131428 14.242398
angles: 90.000000 90.000000 90.000000
Sites (10)
# SP a b c
--- ---- --- --- --------
0 Al 0 0 0
1 Al 0 0 0.196034
2 Al 0 0 0.803966
3 Al 0.5 0.5 0.5
4 Al 0.5 0.5 0.696034
5 Al 0.5 0.5 0.303966
6 Os 0.5 0.5 0.892853
7 Os 0.5 0.5 0.107147
8 Os 0 0 0.392853
9 Os 0 0 0.607147 | #\#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_Al3Os2
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 3.13142841
_cell_length_b 3.13142841
_cell_length_c 14.24239755
_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 Al3Os2
_chemical_formula_sum 'Al6 Os4'
_cell_volume 139.658726951
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Al Al1 1 0.000000 0.000000 0.000000 0 . 1
Al Al2 1 0.000000 0.000000 0.196034 0 . 1
Al Al3 1 0.000000 0.000000 0.803966 0 . 1
Al Al4 1 0.500000 0.500000 0.500000 0 . 1
Al Al5 1 0.500000 0.500000 0.696034 0 . 1
Al Al6 1 0.500000 0.500000 0.303966 0 . 1
Os Os7 1 0.500000 0.500000 0.892853 0 . 1
Os Os8 1 0.500000 0.500000 0.107147 0 . 1
Os Os9 1 0.000000 0.000000 0.392853 0 . 1
Os Os10 1 0.000000 0.000000 0.607147 0 . 1
| Al6 Os4
1.0
3.131428 0.000000 0.000000
0.000000 3.131428 0.000000
0.000000 0.000000 14.242398
Al Os
6 4
direct
0.000000 0.000000 0.000000 Al
0.000000 0.000000 0.196034 Al
0.000000 0.000000 0.803966 Al
0.500000 0.500000 0.500000 Al
0.500000 0.500000 0.696034 Al
0.500000 0.500000 0.303966 Al
0.500000 0.500000 0.892853 Os
0.500000 0.500000 0.107147 Os
0.000000 0.000000 0.392853 Os
0.000000 0.000000 0.607147 Os | 0.052051 | 112.835896 | 113.416019 | 113.996143 | 203.289037 | 203.353891 | 203.418745 | 0.264852 | [[ 0.00376874 -0.00117259 -0.00100607 0. 0. 0. ]
[-0.00117259 0.00376874 -0.00100606 0. 0. 0. ]
[-0.00100607 -0.00100606 0.00375105 0. 0. 0. ]
[ 0. 0. 0. 0.00883351 0. 0. ]
[ 0. 0. 0. 0. 0.00883351 0. ]
[ 0. 0. 0. 0. 0. 0.00734745]] | [[344.32049724 141.94571658 130.42109454 0. 0.
0. ]
[141.94571658 344.32032414 130.42094166 0. 0.
0. ]
[130.42109454 130.42094166 336.55237696 0. 0.
0. ]
[ 0. 0. 0. 113.20526798 0.
0. ]
[ 0. 0. 0. 0. 113.20523435
0. ]
[ 0. 0. 0. 0. 0.
136.1017287 ]] | [[344.32049724 141.94571658 130.42109454 0. 0.
0. ]
[141.94571658 344.32032414 130.42094166 0. 0.
0. ]
[130.42109454 130.42094166 336.55237696 0. 0.
0. ]
[ 0. 0. 0. 113.20526798 0.
0. ]
[ 0. 0. 0. 0. 113.20523435
0. ]
[ 0. 0. 0. 0. 0.
136.1017287 ]] |
mp-16522 | Al2Pd | 12 | 225 | 210.359507 | Full Formula (Al8 Pd4)
Reduced Formula: Al2Pd
abc : 5.947312 5.947312 5.947312
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- ---- ----
0 Al 0.75 0.25 0.25
1 Al 0.25 0.75 0.75
2 Al 0.75 0.75 0.75
3 Al 0.25 0.25 0.25
4 Al 0.25 0.25 0.75
5 Al 0.75 0.75 0.25
6 Al 0.25 0.75 0.25
7 Al 0.75 0.25 0.75
8 Pd 0 0 0
9 Pd 0 0.5 0.5
10 Pd 0.5 0 0.5
11 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_Al2Pd
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 5.94731189
_cell_length_b 5.94731189
_cell_length_c 5.94731189
_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 Al2Pd
_chemical_formula_sum 'Al8 Pd4'
_cell_volume 210.359506521
_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
Al Al1 1 0.750000 0.250000 0.250000 0 . 1
Al Al2 1 0.250000 0.750000 0.750000 0 . 1
Al Al3 1 0.750000 0.750000 0.750000 0 . 1
Al Al4 1 0.250000 0.250000 0.250000 0 . 1
Al Al5 1 0.250000 0.250000 0.750000 0 . 1
Al Al6 1 0.750000 0.750000 0.250000 0 . 1
Al Al7 1 0.250000 0.750000 0.250000 0 . 1
Al Al8 1 0.750000 0.250000 0.750000 0 . 1
Pd Pd9 1 0.000000 0.000000 0.000000 0 . 1
Pd Pd10 1 0.000000 0.500000 0.500000 0 . 1
Pd Pd11 1 0.500000 0.000000 0.500000 0 . 1
Pd Pd12 1 0.500000 0.500000 0.000000 0 . 1
| Al8 Pd4
1.0
5.947312 0.000000 0.000000
0.000000 5.947312 0.000000
0.000000 0.000000 5.947312
Al Pd
8 4
direct
0.750000 0.250000 0.250000 Al
0.250000 0.750000 0.750000 Al
0.750000 0.750000 0.750000 Al
0.250000 0.250000 0.250000 Al
0.250000 0.250000 0.750000 Al
0.750000 0.750000 0.250000 Al
0.250000 0.750000 0.250000 Al
0.750000 0.250000 0.750000 Al
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 | 0.185297 | 29.875867 | 30.429457 | 30.983048 | 112.446752 | 112.446752 | 112.446752 | 0.375889 | [[ 0.01483016 -0.00593294 -0.00593287 0. 0. 0. ]
[-0.00593294 0.01483016 -0.00593288 0. 0. 0. ]
[-0.00593287 -0.00593288 0.01483015 0. 0. 0. ]
[ 0. 0. 0. 0.02810232 0. 0. ]
[ 0. 0. 0. 0. 0.02810232 0. ]
[ 0. 0. 0. 0. 0. 0.02810231]] | [[144.55518562 96.39284411 96.3924327 0. 0.
0. ]
[ 96.39284411 144.55524709 96.39250361 0. 0.
0. ]
[ 96.3924327 96.39250361 144.55477389 0. 0.
0. ]
[ 0. 0. 0. 35.58424661 0.
0. ]
[ 0. 0. 0. 0. 35.58425421
0. ]
[ 0. 0. 0. 0. 0.
35.58426269]] | [[144.55518562 96.39284411 96.3924327 0. 0.
0. ]
[ 96.39284411 144.55524709 96.39250361 0. 0.
0. ]
[ 96.3924327 96.39250361 144.55477389 0. 0.
0. ]
[ 0. 0. 0. 35.58424661 0.
0. ]
[ 0. 0. 0. 0. 35.58425421
0. ]
[ 0. 0. 0. 0. 0.
35.58426269]] |
mp-16523 | Al3Pd5 | 16 | 55 | 235.498681 | Full Formula (Al6 Pd10)
Reduced Formula: Al3Pd5
abc : 4.081415 5.435958 10.614550
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- --- -------- --------
0 Al 0 0 0
1 Al 0 0.5 0.5
2 Al 0.5 0.161011 0.357081
3 Al 0.5 0.838989 0.642919
4 Al 0.5 0.661011 0.142919
5 Al 0.5 0.338989 0.857081
6 Pd 0.5 0.186378 0.105466
7 Pd 0.5 0.813622 0.894534
8 Pd 0.5 0.686378 0.394534
9 Pd 0.5 0.313622 0.605466
10 Pd 0 0 0.5
11 Pd 0 0.5 0
12 Pd 0 0.90347 0.232505
13 Pd 0 0.09653 0.767495
14 Pd 0 0.40347 0.267495
15 Pd 0 0.59653 0.732505 | #\#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_Al3Pd5
_symmetry_space_group_name_H-M Pmcb
_cell_length_a 4.08141549
_cell_length_b 5.43595765
_cell_length_c 10.61455048
_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 55
_chemical_formula_structural Al3Pd5
_chemical_formula_sum 'Al6 Pd10'
_cell_volume 235.498681405
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Al Al1 1 0.000000 0.000000 0.000000 0 . 1
Al Al2 1 0.000000 0.500000 0.500000 0 . 1
Al Al3 1 0.500000 0.161011 0.357081 0 . 1
Al Al4 1 0.500000 0.838989 0.642919 0 . 1
Al Al5 1 0.500000 0.661011 0.142919 0 . 1
Al Al6 1 0.500000 0.338989 0.857081 0 . 1
Pd Pd7 1 0.500000 0.186378 0.105466 0 . 1
Pd Pd8 1 0.500000 0.813622 0.894534 0 . 1
Pd Pd9 1 0.500000 0.686378 0.394534 0 . 1
Pd Pd10 1 0.500000 0.313622 0.605466 0 . 1
Pd Pd11 1 0.000000 0.000000 0.500000 0 . 1
Pd Pd12 1 0.000000 0.500000 0.000000 0 . 1
Pd Pd13 1 0.000000 0.903470 0.232505 0 . 1
Pd Pd14 1 0.000000 0.096530 0.767495 0 . 1
Pd Pd15 1 0.000000 0.403470 0.267495 0 . 1
Pd Pd16 1 0.000000 0.596530 0.732505 0 . 1
| Al6 Pd10
1.0
4.081415 0.000000 0.000000
0.000000 5.435958 0.000000
0.000000 0.000000 10.614550
Al Pd
6 10
direct
0.000000 0.000000 0.000000 Al
0.000000 0.500000 0.500000 Al
0.500000 0.161011 0.357081 Al
0.500000 0.838989 0.642919 Al
0.500000 0.661011 0.142919 Al
0.500000 0.338989 0.857081 Al
0.500000 0.186378 0.105466 Pd
0.500000 0.813622 0.894534 Pd
0.500000 0.686378 0.394534 Pd
0.500000 0.313622 0.605466 Pd
0.000000 0.000000 0.500000 Pd
0.000000 0.500000 0.000000 Pd
0.000000 0.903470 0.232505 Pd
0.000000 0.096530 0.767495 Pd
0.000000 0.403470 0.267495 Pd
0.000000 0.596530 0.732505 Pd | 0.601263 | 46.767597 | 49.578205 | 52.388812 | 155.594008 | 155.61656 | 155.639112 | 0.355997 | [[ 0.00567597 -0.00049914 -0.00294206 0. 0. 0. ]
[-0.00049914 0.00614038 -0.00349779 0. 0. 0. ]
[-0.00294206 -0.00349779 0.00848862 0. 0. 0. ]
[ 0. 0. 0. 0.01806788 0. 0. ]
[ 0. 0. 0. 0. 0.0175086 0. ]
[ 0. 0. 0. 0. 0. 0.03500987]] | [[247.95598682 90.30696275 123.15045837 0. 0.
0. ]
[ 90.30696275 245.69762671 132.54086043 0. 0.
0. ]
[123.15045837 132.54086043 215.10183541 0. 0.
0. ]
[ 0. 0. 0. 55.34684148 0.
0. ]
[ 0. 0. 0. 0. 57.11478709
0. ]
[ 0. 0. 0. 0. 0.
28.56337466]] | [[215.10183541 123.15045837 132.54086043 0. 0.
0. ]
[123.15045837 247.95598682 90.30696275 0. 0.
0. ]
[132.54086043 90.30696275 245.69762671 0. 0.
0. ]
[ 0. 0. 0. 28.56337466 0.
0. ]
[ 0. 0. 0. 0. 55.34684148
0. ]
[ 0. 0. 0. 0. 0.
57.11478709]] |
mp-16524 | ScAlPd2 | 16 | 225 | 261.422919 | Full Formula (Sc4 Al4 Pd8)
Reduced Formula: ScAlPd2
abc : 6.394126 6.394126 6.394126
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- ---- ---- ----
0 Sc 0.5 0 0
1 Sc 0.5 0.5 0.5
2 Sc 0 0 0.5
3 Sc 0 0.5 0
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 Pd 0.25 0.75 0.75
9 Pd 0.75 0.75 0.75
10 Pd 0.25 0.25 0.25
11 Pd 0.75 0.25 0.25
12 Pd 0.75 0.75 0.25
13 Pd 0.25 0.75 0.25
14 Pd 0.75 0.25 0.75
15 Pd 0.25 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_ScAlPd2
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 6.39412644
_cell_length_b 6.39412644
_cell_length_c 6.39412644
_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 ScAlPd2
_chemical_formula_sum 'Sc4 Al4 Pd8'
_cell_volume 261.42291912
_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 0.500000 0.000000 0.000000 0 . 1
Sc Sc2 1 0.500000 0.500000 0.500000 0 . 1
Sc Sc3 1 0.000000 0.000000 0.500000 0 . 1
Sc Sc4 1 0.000000 0.500000 0.000000 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
Pd Pd9 1 0.250000 0.750000 0.750000 0 . 1
Pd Pd10 1 0.750000 0.750000 0.750000 0 . 1
Pd Pd11 1 0.250000 0.250000 0.250000 0 . 1
Pd Pd12 1 0.750000 0.250000 0.250000 0 . 1
Pd Pd13 1 0.750000 0.750000 0.250000 0 . 1
Pd Pd14 1 0.250000 0.750000 0.250000 0 . 1
Pd Pd15 1 0.750000 0.250000 0.750000 0 . 1
Pd Pd16 1 0.250000 0.250000 0.750000 0 . 1
| Sc4 Al4 Pd8
1.0
6.394126 0.000000 0.000000
0.000000 6.394126 0.000000
0.000000 0.000000 6.394126
Sc Al Pd
4 4 8
direct
0.500000 0.000000 0.000000 Sc
0.500000 0.500000 0.500000 Sc
0.000000 0.000000 0.500000 Sc
0.000000 0.500000 0.000000 Sc
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 Pd
0.750000 0.750000 0.750000 Pd
0.250000 0.250000 0.250000 Pd
0.750000 0.250000 0.250000 Pd
0.750000 0.750000 0.250000 Pd
0.250000 0.750000 0.250000 Pd
0.750000 0.250000 0.750000 Pd
0.250000 0.250000 0.750000 Pd | 0.266967 | 39.996194 | 41.063962 | 42.131729 | 130.558593 | 130.558593 | 130.558593 | 0.357661 | [[ 0.01159126 -0.00451907 -0.00451901 0. 0. 0. ]
[-0.00451907 0.01159131 -0.00451906 0. 0. 0. ]
[-0.00451901 -0.00451906 0.01159112 0. 0. 0. ]
[ 0. 0. 0. 0.02019037 0. 0. ]
[ 0. 0. 0. 0. 0.0201902 0. ]
[ 0. 0. 0. 0. 0. 0.02019022]] | [[171.93927842 109.86729492 109.86804827 0. 0.
0. ]
[109.86729492 171.93911599 109.86824897 0. 0.
0. ]
[109.86804827 109.86824897 171.94176179 0. 0.
0. ]
[ 0. 0. 0. 49.52855592 0.
0. ]
[ 0. 0. 0. 0. 49.52896889
0. ]
[ 0. 0. 0. 0. 0.
49.5289341 ]] | [[171.93927842 109.86729492 109.86804827 0. 0.
0. ]
[109.86729492 171.93911599 109.86824897 0. 0.
0. ]
[109.86804827 109.86824897 171.94176179 0. 0.
0. ]
[ 0. 0. 0. 49.52855592 0.
0. ]
[ 0. 0. 0. 0. 49.52896889
0. ]
[ 0. 0. 0. 0. 0.
49.5289341 ]] |
mp-16526 | AlPt2 | 12 | 62 | 179.777437 | Full Formula (Al4 Pt8)
Reduced Formula: AlPt2
abc : 4.109357 5.468115 8.000621
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- -------- --------
0 Al 0.75 0.309329 0.396418
1 Al 0.25 0.690671 0.603582
2 Al 0.75 0.809329 0.103582
3 Al 0.25 0.190671 0.896418
4 Pt 0.75 0.956284 0.790617
5 Pt 0.25 0.043716 0.209383
6 Pt 0.75 0.456284 0.709383
7 Pt 0.25 0.543716 0.290617
8 Pt 0.75 0.839692 0.431207
9 Pt 0.25 0.160308 0.568793
10 Pt 0.75 0.339692 0.068793
11 Pt 0.25 0.660308 0.931207 | #\#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_AlPt2
_symmetry_space_group_name_H-M Pmnb
_cell_length_a 4.10935708
_cell_length_b 5.46811466
_cell_length_c 8.0006209
_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 AlPt2
_chemical_formula_sum 'Al4 Pt8'
_cell_volume 179.777437432
_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
Al Al1 1 0.750000 0.309329 0.396418 0 . 1
Al Al2 1 0.250000 0.690671 0.603582 0 . 1
Al Al3 1 0.750000 0.809329 0.103582 0 . 1
Al Al4 1 0.250000 0.190671 0.896418 0 . 1
Pt Pt5 1 0.750000 0.956284 0.790617 0 . 1
Pt Pt6 1 0.250000 0.043716 0.209383 0 . 1
Pt Pt7 1 0.750000 0.456284 0.709383 0 . 1
Pt Pt8 1 0.250000 0.543716 0.290617 0 . 1
Pt Pt9 1 0.750000 0.839692 0.431207 0 . 1
Pt Pt10 1 0.250000 0.160308 0.568793 0 . 1
Pt Pt11 1 0.750000 0.339692 0.068793 0 . 1
Pt Pt12 1 0.250000 0.660308 0.931207 0 . 1
| Al4 Pt8
1.0
4.109357 0.000000 0.000000
0.000000 5.468115 0.000000
0.000000 0.000000 8.000621
Al Pt
4 8
direct
0.750000 0.309329 0.396418 Al
0.250000 0.690671 0.603582 Al
0.750000 0.809329 0.103582 Al
0.250000 0.190671 0.896418 Al
0.750000 0.956284 0.790617 Pt
0.250000 0.043716 0.209383 Pt
0.750000 0.456284 0.709383 Pt
0.250000 0.543716 0.290617 Pt
0.750000 0.839692 0.431207 Pt
0.250000 0.160308 0.568793 Pt
0.750000 0.339692 0.068793 Pt
0.250000 0.660308 0.931207 Pt | 0.271902 | 56.263878 | 57.779265 | 59.294652 | 204.274778 | 204.536913 | 204.799047 | 0.370911 | [[ 0.00511876 -0.00131448 -0.00203856 0. 0. 0. ]
[-0.00131448 0.00566059 -0.00258348 0. 0. 0. ]
[-0.00203856 -0.00258348 0.00598906 0. 0. 0. ]
[ 0. 0. 0. 0.01827818 0. 0. ]
[ 0. 0. 0. 0. 0.01465487 0. ]
[ 0. 0. 0. 0. 0. 0.02566066]] | [[297.07185852 143.35855877 162.95753242 0. 0.
0. ]
[143.35855877 289.14667813 173.52469458 0. 0.
0. ]
[162.95753242 173.52469458 297.29131116 0. 0.
0. ]
[ 0. 0. 0. 54.71005455 0.
0. ]
[ 0. 0. 0. 0. 68.23668725
0. ]
[ 0. 0. 0. 0. 0.
38.97016449]] | [[297.29131116 162.95753242 173.52469458 0. 0.
0. ]
[162.95753242 297.07185852 143.35855877 0. 0.
0. ]
[173.52469458 143.35855877 289.14667813 0. 0.
0. ]
[ 0. 0. 0. 38.97016449 0.
0. ]
[ 0. 0. 0. 0. 54.71005455
0. ]
[ 0. 0. 0. 0. 0.
68.23668725]] |
mp-16528 | Al6Re | 28 | 63 | 458.809283 | Full Formula (Al24 Re4)
Reduced Formula: Al6Re
abc : 7.631699 6.627239 9.071483
angles: 90.000000 90.000000 90.000016
Sites (28)
# SP a b c
--- ---- --------- --------- --------
0 Al 0.324408 0 0
1 Al 0.675592 0 0.5
2 Al 0.675592 -0 0
3 Al 0.324408 0 0.5
4 Al -0 0.13121 0.600463
5 Al 0 0.86879 0.100463
6 Al 0 0.13121 0.899537
7 Al -0 0.86879 0.399537
8 Al 0.180015 0.208729 0.25
9 Al 0.819985 0.791271 0.75
10 Al 0.819985 0.208729 0.25
11 Al 0.180015 0.791271 0.75
12 Al 0.824408 0.5 0
13 Al 0.175592 0.5 0.5
14 Al 0.175592 0.5 0
15 Al 0.824408 0.5 0.5
16 Al 0.5 0.63121 0.600463
17 Al 0.5 0.36879 0.100463
18 Al 0.5 0.63121 0.899537
19 Al 0.5 0.36879 0.399537
20 Al 0.680015 0.708729 0.25
21 Al 0.319985 0.291271 0.75
22 Al 0.319985 0.708729 0.25
23 Al 0.680015 0.291271 0.75
24 Re 0 0.544388 0.25
25 Re 0 0.455613 0.75
26 Re 0.5 0.044388 0.25
27 Re 0.5 0.955613 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_Al6Re
_symmetry_space_group_name_H-M Ccmm
_cell_length_a 7.63169918
_cell_length_b 6.62723925
_cell_length_c 9.07148327
_cell_angle_alpha 90.0000031186
_cell_angle_beta 89.999997737
_cell_angle_gamma 90.0000158255
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 63
_chemical_formula_structural Al6Re
_chemical_formula_sum 'Al24 Re4'
_cell_volume 458.809283383
_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
Al Al1 1 0.324408 0.000000 0.000000 0 . 1
Al Al2 1 0.675592 0.000000 0.500000 0 . 1
Al Al3 1 0.675592 -0.000000 0.000000 0 . 1
Al Al4 1 0.324408 0.000000 0.500000 0 . 1
Al Al5 1 -0.000000 0.131210 0.600463 0 . 1
Al Al6 1 0.000000 0.868790 0.100463 0 . 1
Al Al7 1 0.000000 0.131210 0.899537 0 . 1
Al Al8 1 -0.000000 0.868790 0.399537 0 . 1
Al Al9 1 0.180015 0.208729 0.250000 0 . 1
Al Al10 1 0.819985 0.791271 0.750000 0 . 1
Al Al11 1 0.819985 0.208729 0.250000 0 . 1
Al Al12 1 0.180015 0.791271 0.750000 0 . 1
Al Al13 1 0.824408 0.500000 0.000000 0 . 1
Al Al14 1 0.175592 0.500000 0.500000 0 . 1
Al Al15 1 0.175592 0.500000 0.000000 0 . 1
Al Al16 1 0.824408 0.500000 0.500000 0 . 1
Al Al17 1 0.500000 0.631210 0.600463 0 . 1
Al Al18 1 0.500000 0.368790 0.100463 0 . 1
Al Al19 1 0.500000 0.631210 0.899537 0 . 1
Al Al20 1 0.500000 0.368790 0.399537 0 . 1
Al Al21 1 0.680015 0.708729 0.250000 0 . 1
Al Al22 1 0.319985 0.291271 0.750000 0 . 1
Al Al23 1 0.319985 0.708729 0.250000 0 . 1
Al Al24 1 0.680015 0.291271 0.750000 0 . 1
Re Re25 1 0.000000 0.544388 0.250000 0 . 1
Re Re26 1 0.000000 0.455613 0.750000 0 . 1
Re Re27 1 0.500000 0.044388 0.250000 0 . 1
Re Re28 1 0.500000 0.955613 0.750000 0 . 1
| Al24 Re4
1.0
7.631699 -0.000001 0.000000
-0.000001 6.627239 -0.000000
0.000000 -0.000000 9.071483
Al Re
24 4
direct
0.324408 0.000000 0.000000 Al
0.675592 0.000000 0.500000 Al
0.675592 -0.000000 0.000000 Al
0.324408 0.000000 0.500000 Al
-0.000000 0.131210 0.600463 Al
0.000000 0.868790 0.100463 Al
0.000000 0.131210 0.899537 Al
-0.000000 0.868790 0.399537 Al
0.180015 0.208729 0.250000 Al
0.819985 0.791271 0.750000 Al
0.819985 0.208729 0.250000 Al
0.180015 0.791271 0.750000 Al
0.824408 0.500000 0.000000 Al
0.175592 0.500000 0.500000 Al
0.175592 0.500000 0.000000 Al
0.824408 0.500000 0.500000 Al
0.500000 0.631210 0.600463 Al
0.500000 0.368790 0.100463 Al
0.500000 0.631210 0.899537 Al
0.500000 0.368790 0.399537 Al
0.680015 0.708729 0.250000 Al
0.319985 0.291271 0.750000 Al
0.319985 0.708729 0.250000 Al
0.680015 0.291271 0.750000 Al
0.000000 0.544388 0.250000 Re
0.000000 0.455613 0.750000 Re
0.500000 0.044388 0.250000 Re
0.500000 0.955613 0.750000 Re | 0.187593 | 68.881761 | 70.152389 | 71.423016 | 112.412581 | 112.588411 | 112.76424 | 0.242035 | [[ 4.41077985e-03 -1.19298545e-03 -5.33239878e-04 -8.95954314e-11
2.93837471e-09 3.26522986e-06]
[-1.19298545e-03 6.15043572e-03 -1.67537672e-03 6.49378165e-10
-7.91543867e-10 -1.93889518e-06]
[-5.33239878e-04 -1.67537672e-03 5.13778993e-03 5.92787578e-10
3.14379331e-09 2.54691839e-06]
[-8.95954314e-11 6.49378165e-10 5.92787578e-10 1.49924585e-02
-5.63650907e-10 4.64023564e-09]
[ 2.93837471e-09 -7.91543867e-10 3.14379331e-09 -5.63650907e-10
1.35419344e-02 8.61032658e-10]
[ 3.26522986e-06 -1.93889518e-06 2.54691839e-06 4.64023564e-09
8.61032658e-10 1.85862858e-02]] | [[ 2.48629440e+02 6.06418537e+01 4.55793633e+01 -2.92947548e-06
-6.09824496e-05 -4.35988664e-02]
[ 6.06418537e+01 1.93231171e+02 6.93044413e+01 -1.07473851e-05
-1.79528556e-05 7.13637893e-06]
[ 4.55793633e+01 6.93044413e+01 2.21966230e+02 -1.14961263e-05
-5.73670509e-05 -3.11941251e-02]
[-2.92947548e-06 -1.07473851e-05 -1.14961263e-05 6.67002014e+01
2.77624145e-06 -1.66513444e-05]
[-6.09824496e-05 -1.79528556e-05 -5.73670509e-05 2.77624145e-06
7.38446939e+01 -3.40424570e-06]
[-4.35988664e-02 7.13637893e-06 -3.11941251e-02 -1.66513444e-05
-3.40424570e-06 5.38031230e+01]] | [[ 2.48629440e+02 4.55793633e+01 6.06418537e+01 0.00000000e+00
-4.36071067e-02 0.00000000e+00]
[ 4.55793633e+01 2.21966230e+02 6.93044413e+01 0.00000000e+00
-3.11963917e-02 0.00000000e+00]
[ 6.06418537e+01 6.93044413e+01 1.93231171e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 6.67002014e+01
0.00000000e+00 0.00000000e+00]
[-4.36071067e-02 -3.11963917e-02 0.00000000e+00 0.00000000e+00
5.38031230e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 7.38446939e+01]] |
mp-16529 | Al6Ru | 28 | 63 | 445.096226 | Full Formula (Al24 Ru4)
Reduced Formula: Al6Ru
abc : 7.500232 6.577654 9.022112
angles: 90.000000 90.000000 90.000000
Sites (28)
# SP a b c
--- ---- -------- -------- --------
0 Al 0.319257 0 0
1 Al 0.680743 0 0.5
2 Al 0.680743 0 0
3 Al 0.319257 0 0.5
4 Al 0 0.141583 0.098933
5 Al 0 0.858417 0.598933
6 Al 0 0.141583 0.401067
7 Al 0 0.858417 0.901067
8 Al 0.820025 0.798272 0.25
9 Al 0.179975 0.201728 0.75
10 Al 0.179975 0.798272 0.25
11 Al 0.820025 0.201728 0.75
12 Al 0.819257 0.5 0
13 Al 0.180743 0.5 0.5
14 Al 0.180743 0.5 0
15 Al 0.819257 0.5 0.5
16 Al 0.5 0.641583 0.098933
17 Al 0.5 0.358417 0.598933
18 Al 0.5 0.641583 0.401067
19 Al 0.5 0.358417 0.901067
20 Al 0.320025 0.298272 0.25
21 Al 0.679975 0.701728 0.75
22 Al 0.679975 0.298272 0.25
23 Al 0.320025 0.701728 0.75
24 Ru 0 0.463913 0.25
25 Ru 0 0.536087 0.75
26 Ru 0.5 0.963913 0.25
27 Ru 0.5 0.036087 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_Al6Ru
_symmetry_space_group_name_H-M Ccmm
_cell_length_a 7.50023158
_cell_length_b 6.57765434
_cell_length_c 9.02211154
_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 Al6Ru
_chemical_formula_sum 'Al24 Ru4'
_cell_volume 445.096226413
_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
Al Al1 1 0.319257 0.000000 0.000000 0 . 1
Al Al2 1 0.680743 0.000000 0.500000 0 . 1
Al Al3 1 0.680743 0.000000 0.000000 0 . 1
Al Al4 1 0.319257 0.000000 0.500000 0 . 1
Al Al5 1 0.000000 0.141583 0.098933 0 . 1
Al Al6 1 0.000000 0.858417 0.598933 0 . 1
Al Al7 1 0.000000 0.141583 0.401067 0 . 1
Al Al8 1 0.000000 0.858417 0.901067 0 . 1
Al Al9 1 0.820025 0.798272 0.250000 0 . 1
Al Al10 1 0.179975 0.201728 0.750000 0 . 1
Al Al11 1 0.179975 0.798272 0.250000 0 . 1
Al Al12 1 0.820025 0.201728 0.750000 0 . 1
Al Al13 1 0.819257 0.500000 0.000000 0 . 1
Al Al14 1 0.180743 0.500000 0.500000 0 . 1
Al Al15 1 0.180743 0.500000 0.000000 0 . 1
Al Al16 1 0.819257 0.500000 0.500000 0 . 1
Al Al17 1 0.500000 0.641583 0.098933 0 . 1
Al Al18 1 0.500000 0.358417 0.598933 0 . 1
Al Al19 1 0.500000 0.641583 0.401067 0 . 1
Al Al20 1 0.500000 0.358417 0.901067 0 . 1
Al Al21 1 0.320025 0.298272 0.250000 0 . 1
Al Al22 1 0.679975 0.701728 0.750000 0 . 1
Al Al23 1 0.679975 0.298272 0.250000 0 . 1
Al Al24 1 0.320025 0.701728 0.750000 0 . 1
Ru Ru25 1 0.000000 0.463913 0.250000 0 . 1
Ru Ru26 1 0.000000 0.536087 0.750000 0 . 1
Ru Ru27 1 0.500000 0.963913 0.250000 0 . 1
Ru Ru28 1 0.500000 0.036087 0.750000 0 . 1
| Al24 Ru4
1.0
7.500232 0.000000 0.000000
0.000000 6.577654 0.000000
0.000000 0.000000 9.022112
Al Ru
24 4
direct
0.319257 0.000000 0.000000 Al
0.680743 0.000000 0.500000 Al
0.680743 0.000000 0.000000 Al
0.319257 0.000000 0.500000 Al
0.000000 0.141583 0.098933 Al
0.000000 0.858417 0.598933 Al
0.000000 0.141583 0.401067 Al
0.000000 0.858417 0.901067 Al
0.820025 0.798272 0.250000 Al
0.179975 0.201728 0.750000 Al
0.179975 0.798272 0.250000 Al
0.820025 0.201728 0.750000 Al
0.819257 0.500000 0.000000 Al
0.180743 0.500000 0.500000 Al
0.180743 0.500000 0.000000 Al
0.819257 0.500000 0.500000 Al
0.500000 0.641583 0.098933 Al
0.500000 0.358417 0.598933 Al
0.500000 0.641583 0.401067 Al
0.500000 0.358417 0.901067 Al
0.320025 0.298272 0.250000 Al
0.679975 0.701728 0.750000 Al
0.679975 0.298272 0.250000 Al
0.320025 0.701728 0.750000 Al
0.000000 0.463913 0.250000 Ru
0.000000 0.536087 0.750000 Ru
0.500000 0.963913 0.250000 Ru
0.500000 0.036087 0.750000 Ru | 0.487818 | 54.854106 | 57.46448 | 60.074855 | 110.906741 | 111.56897 | 112.231198 | 0.280207 | [[ 0.00461937 -0.0015646 -0.00068147 0. 0. 0. ]
[-0.0015646 0.00745283 -0.00230153 0. 0. 0. ]
[-0.00068147 -0.00230153 0.00603958 0. 0. 0. ]
[ 0. 0. 0. 0.0194662 0. 0. ]
[ 0. 0. 0. 0. 0.01391325 0. ]
[ 0. 0. 0. 0. 0. 0.02755892]] | [[247.7469915 68.73141071 54.14595163 0. 0.
0. ]
[ 68.73141071 171.14121109 72.97287938 0. 0.
0. ]
[ 54.14595163 72.97287938 199.49209811 0. 0.
0. ]
[ 0. 0. 0. 51.37108989 0.
0. ]
[ 0. 0. 0. 0. 71.87393758
0. ]
[ 0. 0. 0. 0. 0.
36.2858945 ]] | [[247.7469915 54.14595163 68.73141071 0. 0.
0. ]
[ 54.14595163 199.49209811 72.97287938 0. 0.
0. ]
[ 68.73141071 72.97287938 171.14121109 0. 0.
0. ]
[ 0. 0. 0. 51.37108989 0.
0. ]
[ 0. 0. 0. 0. 36.2858945
0. ]
[ 0. 0. 0. 0. 0.
71.87393758]] |
mp-1664 | V3Pd | 8 | 223 | 111.739328 | Full Formula (V6 Pd2)
Reduced Formula: V3Pd
abc : 4.816542 4.816542 4.816542
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- ---- ----
0 V 0.5 0.25 0
1 V 0.5 0.75 0
2 V 0.25 0 0.5
3 V 0.75 0 0.5
4 V 0 0.5 0.25
5 V 0 0.5 0.75
6 Pd 0.5 0.5 0.5
7 Pd 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_V3Pd
_symmetry_space_group_name_H-M Pm-3n
_cell_length_a 4.816542
_cell_length_b 4.816542
_cell_length_c 4.816542
_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 V3Pd
_chemical_formula_sum 'V6 Pd2'
_cell_volume 111.73932795
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
V V1 1 0.500000 0.250000 0.000000 0 . 1
V V2 1 0.500000 0.750000 0.000000 0 . 1
V V3 1 0.250000 0.000000 0.500000 0 . 1
V V4 1 0.750000 0.000000 0.500000 0 . 1
V V5 1 0.000000 0.500000 0.250000 0 . 1
V V6 1 0.000000 0.500000 0.750000 0 . 1
Pd Pd7 1 0.500000 0.500000 0.500000 0 . 1
Pd Pd8 1 0.000000 0.000000 0.000000 0 . 1
| V6 Pd2
1.0
4.816542 0.000000 0.000000
0.000000 4.816542 0.000000
0.000000 0.000000 4.816542
V Pd
6 2
direct
0.500000 0.250000 0.000000 V
0.500000 0.750000 0.000000 V
0.250000 0.000000 0.500000 V
0.750000 0.000000 0.500000 V
0.000000 0.500000 0.250000 V
0.000000 0.500000 0.750000 V
0.500000 0.500000 0.500000 Pd
0.000000 0.000000 0.000000 Pd | 0.478847 | 70.184018 | 73.544744 | 76.90547 | 196.949495 | 196.949671 | 196.949847 | 0.333958 | [[ 0.00371192 -0.00100446 -0.00100964 0. 0. 0. ]
[-0.00100446 0.00368329 -0.00098918 0. 0. 0. ]
[-0.00100964 -0.00098918 0.0036888 0. 0. 0. ]
[ 0. 0. 0. 0.01748564 0. 0. ]
[ 0. 0. 0. 0. 0.01748627 0. ]
[ 0. 0. 0. 0. 0. 0.01748631]] | [[337.85795088 126.048558 126.27420957 0. 0.
0. ]
[126.048558 339.59250044 125.56450873 0. 0.
0. ]
[126.27420957 125.56450873 339.32361694 0. 0.
0. ]
[ 0. 0. 0. 57.18978784 0.
0. ]
[ 0. 0. 0. 0. 57.1877145
0. ]
[ 0. 0. 0. 0. 0.
57.18758352]] | [[337.85795088 126.048558 126.27420957 0. 0.
0. ]
[126.048558 339.59250044 125.56450873 0. 0.
0. ]
[126.27420957 125.56450873 339.32361694 0. 0.
0. ]
[ 0. 0. 0. 57.18978784 0.
0. ]
[ 0. 0. 0. 0. 57.1877145
0. ]
[ 0. 0. 0. 0. 0.
57.18758352]] |
mp-1670 | MnPt | 2 | 123 | 30.399702 | Full Formula (Mn1 Pt1)
Reduced Formula: MnPt
abc : 2.945947 2.945947 3.502833
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Mn 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_MnPt
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 2.94594733
_cell_length_b 2.94594733
_cell_length_c 3.50283254
_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 MnPt
_chemical_formula_sum 'Mn1 Pt1'
_cell_volume 30.3997023467
_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 0.500000 0.500000 0.500000 0 . 1
| Mn1 Pt1
1.0
2.945947 0.000000 0.000000
0.000000 2.945947 0.000000
0.000000 0.000000 3.502833
Mn Pt
1 1
direct
0.000000 0.000000 0.000000 Mn
0.500000 0.500000 0.500000 Pt | 0.923149 | 65.510532 | 71.526347 | 77.542162 | 167.392702 | 167.798743 | 168.204784 | 0.313384 | [[ 0.00634791 0.00038849 -0.00447528 0. 0. 0. ]
[ 0.00038849 0.00634801 -0.00447528 0. 0. 0. ]
[-0.00447528 -0.00447528 0.01040221 0. 0. 0. ]
[ 0. 0. 0. 0.01002332 0. 0. ]
[ 0. 0. 0. 0. 0.01002331 0. ]
[ 0. 0. 0. 0. 0. 0.01406337]] | [[257.17144221 89.36823031 149.08973576 0. 0.
0. ]
[ 89.36823031 257.16529962 149.08706164 0. 0.
0. ]
[149.08973576 149.08706164 224.41626039 0. 0.
0. ]
[ 0. 0. 0. 99.76732219 0.
0. ]
[ 0. 0. 0. 0. 99.76745377
0. ]
[ 0. 0. 0. 0. 0.
71.1067068 ]] | [[257.17144221 89.36823031 149.08973576 0. 0.
0. ]
[ 89.36823031 257.16529962 149.08706164 0. 0.
0. ]
[149.08973576 149.08706164 224.41626039 0. 0.
0. ]
[ 0. 0. 0. 99.76732219 0.
0. ]
[ 0. 0. 0. 0. 99.76745377
0. ]
[ 0. 0. 0. 0. 0.
71.1067068 ]] |
mp-16718 | Al6Tc | 28 | 63 | 455.17096 | Full Formula (Al24 Tc4)
Reduced Formula: Al6Tc
abc : 7.630427 6.605982 9.030011
angles: 90.000000 90.000000 90.000000
Sites (28)
# SP a b c
--- ---- -------- -------- --------
0 Al 0.323925 0 0
1 Al 0.676075 0 0.5
2 Al 0.676075 0 0
3 Al 0.323925 0 0.5
4 Al 0 0.133335 0.600351
5 Al 0 0.866665 0.100351
6 Al 0 0.133335 0.899649
7 Al 0 0.866665 0.399649
8 Al 0.180805 0.209595 0.25
9 Al 0.819195 0.790405 0.75
10 Al 0.819195 0.209595 0.25
11 Al 0.180805 0.790405 0.75
12 Al 0.823925 0.5 0
13 Al 0.176075 0.5 0.5
14 Al 0.176075 0.5 0
15 Al 0.823925 0.5 0.5
16 Al 0.5 0.633335 0.600351
17 Al 0.5 0.366665 0.100351
18 Al 0.5 0.633335 0.899649
19 Al 0.5 0.366665 0.399649
20 Al 0.680805 0.709595 0.25
21 Al 0.319195 0.290405 0.75
22 Al 0.319195 0.709595 0.25
23 Al 0.680805 0.290405 0.75
24 Tc 0 0.544172 0.25
25 Tc 0 0.455828 0.75
26 Tc 0.5 0.044172 0.25
27 Tc 0.5 0.955828 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_Al6Tc
_symmetry_space_group_name_H-M Ccmm
_cell_length_a 7.63042714
_cell_length_b 6.60598245
_cell_length_c 9.03001102
_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 Al6Tc
_chemical_formula_sum 'Al24 Tc4'
_cell_volume 455.170959468
_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
Al Al1 1 0.323925 0.000000 0.000000 0 . 1
Al Al2 1 0.676075 0.000000 0.500000 0 . 1
Al Al3 1 0.676075 0.000000 0.000000 0 . 1
Al Al4 1 0.323925 0.000000 0.500000 0 . 1
Al Al5 1 0.000000 0.133335 0.600351 0 . 1
Al Al6 1 0.000000 0.866665 0.100351 0 . 1
Al Al7 1 0.000000 0.133335 0.899649 0 . 1
Al Al8 1 0.000000 0.866665 0.399649 0 . 1
Al Al9 1 0.180805 0.209595 0.250000 0 . 1
Al Al10 1 0.819195 0.790405 0.750000 0 . 1
Al Al11 1 0.819195 0.209595 0.250000 0 . 1
Al Al12 1 0.180805 0.790405 0.750000 0 . 1
Al Al13 1 0.823925 0.500000 0.000000 0 . 1
Al Al14 1 0.176075 0.500000 0.500000 0 . 1
Al Al15 1 0.176075 0.500000 0.000000 0 . 1
Al Al16 1 0.823925 0.500000 0.500000 0 . 1
Al Al17 1 0.500000 0.633335 0.600351 0 . 1
Al Al18 1 0.500000 0.366665 0.100351 0 . 1
Al Al19 1 0.500000 0.633335 0.899649 0 . 1
Al Al20 1 0.500000 0.366665 0.399649 0 . 1
Al Al21 1 0.680805 0.709595 0.250000 0 . 1
Al Al22 1 0.319195 0.290405 0.750000 0 . 1
Al Al23 1 0.319195 0.709595 0.250000 0 . 1
Al Al24 1 0.680805 0.290405 0.750000 0 . 1
Tc Tc25 1 0.000000 0.544172 0.250000 0 . 1
Tc Tc26 1 0.000000 0.455828 0.750000 0 . 1
Tc Tc27 1 0.500000 0.044172 0.250000 0 . 1
Tc Tc28 1 0.500000 0.955828 0.750000 0 . 1
| Al24 Tc4
1.0
7.630427 0.000000 0.000000
0.000000 6.605982 0.000000
0.000000 0.000000 9.030011
Al Tc
24 4
direct
0.323925 0.000000 0.000000 Al
0.676075 0.000000 0.500000 Al
0.676075 0.000000 0.000000 Al
0.323925 0.000000 0.500000 Al
0.000000 0.133335 0.600351 Al
0.000000 0.866665 0.100351 Al
0.000000 0.133335 0.899649 Al
0.000000 0.866665 0.399649 Al
0.180805 0.209595 0.250000 Al
0.819195 0.790405 0.750000 Al
0.819195 0.209595 0.250000 Al
0.180805 0.790405 0.750000 Al
0.823925 0.500000 0.000000 Al
0.176075 0.500000 0.500000 Al
0.176075 0.500000 0.000000 Al
0.823925 0.500000 0.500000 Al
0.500000 0.633335 0.600351 Al
0.500000 0.366665 0.100351 Al
0.500000 0.633335 0.899649 Al
0.500000 0.366665 0.399649 Al
0.680805 0.709595 0.250000 Al
0.319195 0.290405 0.750000 Al
0.319195 0.709595 0.250000 Al
0.680805 0.290405 0.750000 Al
0.000000 0.544172 0.250000 Tc
0.000000 0.455828 0.750000 Tc
0.500000 0.044172 0.250000 Tc
0.500000 0.955828 0.750000 Tc | 0.202308 | 66.212873 | 67.526353 | 68.839834 | 107.068415 | 107.279079 | 107.489743 | 0.239859 | [[ 0.00452814 -0.00121178 -0.00053574 0. 0. 0. ]
[-0.00121178 0.00645391 -0.00176565 0. 0. 0. ]
[-0.00053574 -0.00176565 0.00538411 0. 0. 0. ]
[ 0. 0. 0. 0.01583724 0. 0. ]
[ 0. 0. 0. 0. 0.01379492 0. ]
[ 0. 0. 0. 0. 0. 0.01937609]] | [[241.12937752 56.94746068 42.66831639 0. 0.
0. ]
[ 56.94746068 183.66526219 65.8970421 0. 0.
0. ]
[ 42.66831639 65.8970421 211.58740671 0. 0.
0. ]
[ 0. 0. 0. 63.14232386 0.
0. ]
[ 0. 0. 0. 0. 72.49044529
0. ]
[ 0. 0. 0. 0. 0.
51.60999246]] | [[241.12937752 42.66831639 56.94746068 0. 0.
0. ]
[ 42.66831639 211.58740671 65.8970421 0. 0.
0. ]
[ 56.94746068 65.8970421 183.66526219 0. 0.
0. ]
[ 0. 0. 0. 63.14232386 0.
0. ]
[ 0. 0. 0. 0. 51.60999246
0. ]
[ 0. 0. 0. 0. 0.
72.49044529]] |
mp-16719 | Al12Tc | 26 | 204 | 427.510088 | Full Formula (Al24 Tc2)
Reduced Formula: Al12Tc
abc : 7.533246 7.533246 7.533246
angles: 90.000000 90.000000 90.000000
Sites (26)
# SP a b c
--- ---- -------- -------- --------
0 Al 0.812595 0.691881 0
1 Al 0.691881 0 0.812595
2 Al 0 0.812595 0.691881
3 Al 0.308119 0 0.812595
4 Al 0 0.187405 0.308119
5 Al 0.308119 0 0.187405
6 Al 0 0.187405 0.691881
7 Al 0 0.812595 0.308119
8 Al 0.691881 0 0.187405
9 Al 0.187405 0.691881 0
10 Al 0.812595 0.308119 0
11 Al 0.187405 0.308119 0
12 Al 0.312595 0.191881 0.5
13 Al 0.191881 0.5 0.312595
14 Al 0.5 0.312595 0.191881
15 Al 0.808119 0.5 0.312595
16 Al 0.5 0.687405 0.808119
17 Al 0.808119 0.5 0.687405
18 Al 0.5 0.687405 0.191881
19 Al 0.5 0.312595 0.808119
20 Al 0.191881 0.5 0.687405
21 Al 0.687405 0.191881 0.5
22 Al 0.312595 0.808119 0.5
23 Al 0.687405 0.808119 0.5
24 Tc 0 0 0
25 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_Al12Tc
_symmetry_space_group_name_H-M Im3
_cell_length_a 7.53324553
_cell_length_b 7.53324553
_cell_length_c 7.53324553
_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 204
_chemical_formula_structural Al12Tc
_chemical_formula_sum 'Al24 Tc2'
_cell_volume 427.510088401
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Al Al1 1 0.812595 0.691881 0.000000 0 . 1
Al Al2 1 0.691881 0.000000 0.812595 0 . 1
Al Al3 1 0.000000 0.812595 0.691881 0 . 1
Al Al4 1 0.308119 0.000000 0.812595 0 . 1
Al Al5 1 0.000000 0.187405 0.308119 0 . 1
Al Al6 1 0.308119 0.000000 0.187405 0 . 1
Al Al7 1 0.000000 0.187405 0.691881 0 . 1
Al Al8 1 0.000000 0.812595 0.308119 0 . 1
Al Al9 1 0.691881 0.000000 0.187405 0 . 1
Al Al10 1 0.187405 0.691881 0.000000 0 . 1
Al Al11 1 0.812595 0.308119 0.000000 0 . 1
Al Al12 1 0.187405 0.308119 0.000000 0 . 1
Al Al13 1 0.312595 0.191881 0.500000 0 . 1
Al Al14 1 0.191881 0.500000 0.312595 0 . 1
Al Al15 1 0.500000 0.312595 0.191881 0 . 1
Al Al16 1 0.808119 0.500000 0.312595 0 . 1
Al Al17 1 0.500000 0.687405 0.808119 0 . 1
Al Al18 1 0.808119 0.500000 0.687405 0 . 1
Al Al19 1 0.500000 0.687405 0.191881 0 . 1
Al Al20 1 0.500000 0.312595 0.808119 0 . 1
Al Al21 1 0.191881 0.500000 0.687405 0 . 1
Al Al22 1 0.687405 0.191881 0.500000 0 . 1
Al Al23 1 0.312595 0.808119 0.500000 0 . 1
Al Al24 1 0.687405 0.808119 0.500000 0 . 1
Tc Tc25 1 0.000000 0.000000 0.000000 0 . 1
Tc Tc26 1 0.500000 0.500000 0.500000 0 . 1
| Al24 Tc2
1.0
7.533246 0.000000 0.000000
0.000000 7.533246 0.000000
0.000000 0.000000 7.533246
Al Tc
24 2
direct
0.812595 0.691881 0.000000 Al
0.691881 0.000000 0.812595 Al
0.000000 0.812595 0.691881 Al
0.308119 0.000000 0.812595 Al
0.000000 0.187405 0.308119 Al
0.308119 0.000000 0.187405 Al
0.000000 0.187405 0.691881 Al
0.000000 0.812595 0.308119 Al
0.691881 0.000000 0.187405 Al
0.187405 0.691881 0.000000 Al
0.812595 0.308119 0.000000 Al
0.187405 0.308119 0.000000 Al
0.312595 0.191881 0.500000 Al
0.191881 0.500000 0.312595 Al
0.500000 0.312595 0.191881 Al
0.808119 0.500000 0.312595 Al
0.500000 0.687405 0.808119 Al
0.808119 0.500000 0.687405 Al
0.500000 0.687405 0.191881 Al
0.500000 0.312595 0.808119 Al
0.191881 0.500000 0.687405 Al
0.687405 0.191881 0.500000 Al
0.312595 0.808119 0.500000 Al
0.687405 0.808119 0.500000 Al
0.000000 0.000000 0.000000 Tc
0.500000 0.500000 0.500000 Tc | 0.000055 | 73.683073 | 73.683479 | 73.683886 | 94.801179 | 94.801179 | 94.801179 | 0.191345 | [[ 0.00571411 -0.001099 -0.00109899 0. 0. 0. ]
[-0.001099 0.00571411 -0.00109899 0. 0. 0. ]
[-0.00109899 -0.00109899 0.00571412 0. 0. 0. ]
[ 0. 0. 0. 0.01352878 0. 0. ]
[ 0. 0. 0. 0. 0.01354816 0. ]
[ 0. 0. 0. 0. 0. 0.01352882]] | [[192.65181369 45.87598831 45.8757609 0. 0.
0. ]
[ 45.87598831 192.65189311 45.87589583 0. 0.
0. ]
[ 45.8757609 45.87589583 192.65161073 0. 0.
0. ]
[ 0. 0. 0. 73.91648618 0.
0. ]
[ 0. 0. 0. 0. 73.81077555
0. ]
[ 0. 0. 0. 0. 0.
73.91627812]] | [[192.65181369 45.87598831 45.8757609 0. 0.
0. ]
[ 45.87598831 192.65189311 45.87589583 0. 0.
0. ]
[ 45.8757609 45.87589583 192.65161073 0. 0.
0. ]
[ 0. 0. 0. 73.91648618 0.
0. ]
[ 0. 0. 0. 0. 73.81077555
0. ]
[ 0. 0. 0. 0. 0.
73.91627812]] |
mp-16723 | Y3Al2 | 20 | 136 | 520.849448 | Full Formula (Y12 Al8)
Reduced Formula: Y3Al2
abc : 8.262586 8.262586 7.629222
angles: 90.000000 90.000000 90.000000
Sites (20)
# SP a b c
--- ---- -------- -------- --------
0 Y 0 0.5 0.25
1 Y 0 0.5 0.75
2 Y 0.5 0 0.25
3 Y 0.5 0 0.75
4 Y 0.347372 0.347372 0
5 Y 0.152628 0.847372 0.5
6 Y 0.847372 0.152628 0.5
7 Y 0.652628 0.652628 0
8 Y 0.201 0.799 0
9 Y 0.701 0.701 0.5
10 Y 0.299 0.299 0.5
11 Y 0.799 0.201 0
12 Al 0.118508 0.118508 0.197557
13 Al 0.381492 0.618508 0.697557
14 Al 0.618508 0.381492 0.697557
15 Al 0.881492 0.881492 0.197557
16 Al 0.618508 0.381492 0.302443
17 Al 0.381492 0.618508 0.302443
18 Al 0.118508 0.118508 0.802443
19 Al 0.881492 0.881492 0.802443 | #\#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_Y3Al2
_symmetry_space_group_name_H-M 'P4_2/mnm'
_cell_length_a 8.26258571
_cell_length_b 8.26258571
_cell_length_c 7.62922201
_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 136
_chemical_formula_structural Y3Al2
_chemical_formula_sum 'Y12 Al8'
_cell_volume 520.849447925
_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 0.000000 0.500000 0.250000 0 . 1
Y Y2 1 0.000000 0.500000 0.750000 0 . 1
Y Y3 1 0.500000 0.000000 0.250000 0 . 1
Y Y4 1 0.500000 0.000000 0.750000 0 . 1
Y Y5 1 0.347372 0.347372 0.000000 0 . 1
Y Y6 1 0.152628 0.847372 0.500000 0 . 1
Y Y7 1 0.847372 0.152628 0.500000 0 . 1
Y Y8 1 0.652628 0.652628 0.000000 0 . 1
Y Y9 1 0.201000 0.799000 0.000000 0 . 1
Y Y10 1 0.701000 0.701000 0.500000 0 . 1
Y Y11 1 0.299000 0.299000 0.500000 0 . 1
Y Y12 1 0.799000 0.201000 0.000000 0 . 1
Al Al13 1 0.118508 0.118508 0.197557 0 . 1
Al Al14 1 0.381492 0.618508 0.697557 0 . 1
Al Al15 1 0.618508 0.381492 0.697557 0 . 1
Al Al16 1 0.881492 0.881492 0.197557 0 . 1
Al Al17 1 0.618508 0.381492 0.302443 0 . 1
Al Al18 1 0.381492 0.618508 0.302443 0 . 1
Al Al19 1 0.118508 0.118508 0.802443 0 . 1
Al Al20 1 0.881492 0.881492 0.802443 0 . 1
| Y12 Al8
1.0
8.262586 0.000000 0.000000
0.000000 8.262586 0.000000
0.000000 0.000000 7.629222
Y Al
12 8
direct
0.000000 0.500000 0.250000 Y
0.000000 0.500000 0.750000 Y
0.500000 0.000000 0.250000 Y
0.500000 0.000000 0.750000 Y
0.347372 0.347372 0.000000 Y
0.152628 0.847372 0.500000 Y
0.847372 0.152628 0.500000 Y
0.652628 0.652628 0.000000 Y
0.201000 0.799000 0.000000 Y
0.701000 0.701000 0.500000 Y
0.299000 0.299000 0.500000 Y
0.799000 0.201000 0.000000 Y
0.118508 0.118508 0.197557 Al
0.381492 0.618508 0.697557 Al
0.618508 0.381492 0.697557 Al
0.881492 0.881492 0.197557 Al
0.618508 0.381492 0.302443 Al
0.381492 0.618508 0.302443 Al
0.118508 0.118508 0.802443 Al
0.881492 0.881492 0.802443 Al | 0.125517 | 32.604402 | 33.006676 | 33.40895 | 58.396665 | 58.459045 | 58.521425 | 0.262409 | [[ 0.01385106 -0.00449117 -0.00398269 0. 0. 0. ]
[-0.00449117 0.0138513 -0.00398279 0. 0. 0. ]
[-0.00398269 -0.00398279 0.01433521 0. 0. 0. ]
[ 0. 0. 0. 0.02800697 0. 0. ]
[ 0. 0. 0. 0. 0.02800693 0. ]
[ 0. 0. 0. 0. 0. 0.02468067]] | [[97.21979261 42.70044646 38.87374934 0. 0. 0. ]
[42.70044646 97.2183526 38.87371805 0. 0. 0. ]
[38.87374934 38.87371805 91.35885221 0. 0. 0. ]
[ 0. 0. 0. 35.705401 0. 0. ]
[ 0. 0. 0. 0. 35.70544819 0. ]
[ 0. 0. 0. 0. 0. 40.51754197]] | [[97.21979261 42.70044646 38.87374934 0. 0. 0. ]
[42.70044646 97.2183526 38.87371805 0. 0. 0. ]
[38.87374934 38.87371805 91.35885221 0. 0. 0. ]
[ 0. 0. 0. 35.705401 0. 0. ]
[ 0. 0. 0. 0. 35.70544819 0. ]
[ 0. 0. 0. 0. 0. 40.51754197]] |
mp-1677 | Be2Mo | 12 | 194 | 125.498621 | Full Formula (Be8 Mo4)
Reduced Formula: Be2Mo
abc : 4.450990 4.450989 7.314678
angles: 90.000000 90.000000 119.999992
Sites (12)
# SP a b c
--- ---- -------- -------- -------
0 Be 0 0 0
1 Be 0 0 0.5
2 Be 0.830493 0.660986 0.25
3 Be 0.169507 0.830493 0.75
4 Be 0.660986 0.830493 0.75
5 Be 0.339014 0.169507 0.25
6 Be 0.830493 0.169507 0.25
7 Be 0.169507 0.339014 0.75
8 Mo 0.333333 0.666667 0.06214
9 Mo 0.666667 0.333333 0.56214
10 Mo 0.666667 0.333333 0.93786
11 Mo 0.333333 0.666667 0.43786 | #\#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_Be2Mo
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 4.45098977
_cell_length_b 4.45098890885
_cell_length_c 7.31467794
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999998894
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Be2Mo
_chemical_formula_sum 'Be8 Mo4'
_cell_volume 125.498621061
_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 0.830493 0.660986 0.250000 0 . 1
Be Be4 1 0.169507 0.830493 0.750000 0 . 1
Be Be5 1 0.660986 0.830493 0.750000 0 . 1
Be Be6 1 0.339014 0.169507 0.250000 0 . 1
Be Be7 1 0.830493 0.169507 0.250000 0 . 1
Be Be8 1 0.169507 0.339014 0.750000 0 . 1
Mo Mo9 1 0.333333 0.666667 0.062140 0 . 1
Mo Mo10 1 0.666667 0.333333 0.562140 0 . 1
Mo Mo11 1 0.666667 0.333333 0.937860 0 . 1
Mo Mo12 1 0.333333 0.666667 0.437860 0 . 1
| Be8 Mo4
1.0
4.450990 0.000000 0.000000
-2.225494 3.854670 0.000000
0.000000 0.000000 7.314678
Be Mo
8 4
direct
0.000000 0.000000 0.000000 Be
0.000000 0.000000 0.500000 Be
0.830493 0.660986 0.250000 Be
0.169507 0.830493 0.750000 Be
0.660986 0.830493 0.750000 Be
0.339014 0.169507 0.250000 Be
0.830493 0.169507 0.250000 Be
0.169507 0.339014 0.750000 Be
0.333333 0.666667 0.062140 Mo
0.666667 0.333333 0.562140 Mo
0.666667 0.333333 0.937860 Mo
0.333333 0.666667 0.437860 Mo | 0.003107 | 149.93892 | 149.985486 | 150.032051 | 198.740114 | 198.740296 | 198.740477 | 0.198504 | [[ 0.00274104 -0.00048791 -0.0005777 0. 0. 0. ]
[-0.00048791 0.00274147 -0.00057907 0. 0. 0. ]
[-0.0005777 -0.00057907 0.00283854 0. 0. 0. ]
[ 0. 0. 0. 0.00678839 0. 0. ]
[ 0. 0. 0. 0. 0.00679362 0. ]
[ 0. 0. 0. 0. 0. 0.00647726]] | [[402.64310863 92.97516242 100.91272928 0. 0.
0. ]
[ 92.97516242 402.66303822 101.06676867 0. 0.
0. ]
[100.91272928 101.06676867 393.44882837 0. 0.
0. ]
[ 0. 0. 0. 147.31026734 0.
0. ]
[ 0. 0. 0. 0. 147.19697936
0. ]
[ 0. 0. 0. 0. 0.
154.38623623]] | [[402.64310863 92.97516242 100.91272928 0. 0.
0. ]
[ 92.97516242 402.66303822 101.06676867 0. 0.
0. ]
[100.91272928 101.06676867 393.44882837 0. 0.
0. ]
[ 0. 0. 0. 147.31026734 0.
0. ]
[ 0. 0. 0. 0. 147.19697936
0. ]
[ 0. 0. 0. 0. 0.
154.38623623]] |
mp-16775 | CdCu2 | 12 | 194 | 179.899312 | Full Formula (Cd4 Cu8)
Reduced Formula: CdCu2
abc : 5.037143 5.037142 8.187106
angles: 90.000000 90.000000 120.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Cd 0.333333 0.666667 0.438707
1 Cd 0.666667 0.333333 0.938707
2 Cd 0.666667 0.333333 0.561293
3 Cd 0.333333 0.666667 0.061293
4 Cu 0.168332 0.336664 0.75
5 Cu 0.831668 0.168332 0.25
6 Cu 0.336664 0.168332 0.25
7 Cu 0.663336 0.831668 0.75
8 Cu 0 0 0
9 Cu 0 0 0.5
10 Cu 0.831668 0.663336 0.25
11 Cu 0.168332 0.831668 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_CdCu2
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 5.03714271
_cell_length_b 5.03714214264
_cell_length_c 8.18710568
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999997224
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural CdCu2
_chemical_formula_sum 'Cd4 Cu8'
_cell_volume 179.899311728
_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
Cd Cd1 1 0.333333 0.666667 0.438707 0 . 1
Cd Cd2 1 0.666667 0.333333 0.938707 0 . 1
Cd Cd3 1 0.666667 0.333333 0.561293 0 . 1
Cd Cd4 1 0.333333 0.666667 0.061293 0 . 1
Cu Cu5 1 0.168332 0.336664 0.750000 0 . 1
Cu Cu6 1 0.831668 0.168332 0.250000 0 . 1
Cu Cu7 1 0.336664 0.168332 0.250000 0 . 1
Cu Cu8 1 0.663336 0.831668 0.750000 0 . 1
Cu Cu9 1 0.000000 0.000000 0.000000 0 . 1
Cu Cu10 1 0.000000 0.000000 0.500000 0 . 1
Cu Cu11 1 0.831668 0.663336 0.250000 0 . 1
Cu Cu12 1 0.168332 0.831668 0.750000 0 . 1
| Cd4 Cu8
1.0
5.037143 0.000000 0.000000
-2.518571 4.362293 0.000000
0.000000 0.000000 8.187106
Cd Cu
4 8
direct
0.333333 0.666667 0.438707 Cd
0.666667 0.333333 0.938707 Cd
0.666667 0.333333 0.561293 Cd
0.333333 0.666667 0.061293 Cd
0.168332 0.336664 0.750000 Cu
0.831668 0.168332 0.250000 Cu
0.336664 0.168332 0.250000 Cu
0.663336 0.831668 0.750000 Cu
0.000000 0.000000 0.000000 Cu
0.000000 0.000000 0.500000 Cu
0.831668 0.663336 0.250000 Cu
0.168332 0.831668 0.750000 Cu | 0.258052 | 29.984552 | 30.757919 | 31.531285 | 100.290528 | 100.297063 | 100.303597 | 0.360886 | [[ 1.13513204e-02 -5.32561580e-03 -2.71959072e-03 0.00000000e+00
0.00000000e+00 1.68435996e-05]
[-5.32561580e-03 1.11037320e-02 -2.53109281e-03 0.00000000e+00
0.00000000e+00 -1.16327150e-06]
[-2.71959072e-03 -2.53109281e-03 8.66857759e-03 0.00000000e+00
0.00000000e+00 -1.82269989e-05]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 4.06864410e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
4.11226890e-02 0.00000000e+00]
[ 1.68435996e-05 -1.16327150e-06 -1.82269989e-05 0.00000000e+00
0.00000000e+00 2.93434953e-02]] | [[ 1.45247308e+02 8.57593295e+01 7.06087464e+01 0.00000000e+00
0.00000000e+00 -3.61150083e-02]
[ 8.57593295e+01 1.47116868e+02 6.98611414e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 7.06087464e+01 6.98611414e+01 1.57909762e+02 0.00000000e+00
0.00000000e+00 6.03262517e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 2.45782127e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.43174759e+01 0.00000000e+00]
[-3.61150083e-02 0.00000000e+00 6.03262517e-02 0.00000000e+00
0.00000000e+00 3.40791612e+01]] | [[ 1.45247308e+02 8.57593295e+01 7.06087464e+01 0.00000000e+00
0.00000000e+00 -3.61150083e-02]
[ 8.57593295e+01 1.47116868e+02 6.98611414e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 7.06087464e+01 6.98611414e+01 1.57909762e+02 0.00000000e+00
0.00000000e+00 6.03262517e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 2.45782127e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.43174759e+01 0.00000000e+00]
[-3.61150083e-02 0.00000000e+00 6.03262517e-02 0.00000000e+00
0.00000000e+00 3.40791612e+01]] |
mp-16860 | Mg13Ir3 | 32 | 167 | 635.865612 | Full Formula (Mg26 Ir6)
Reduced Formula: Mg13Ir3
abc : 9.730387 9.730386 9.730387
angles: 111.949864 111.949862 111.949864
Sites (32)
# SP a b c
--- ---- -------- -------- --------
0 Mg 0 0.5 0
1 Mg 0.5 0 0
2 Mg 0 0 0.5
3 Mg 0.5 0 0.5
4 Mg 0 0.5 0.5
5 Mg 0.5 0.5 0
6 Mg 0.881149 0.618851 0.25
7 Mg 0.25 0.881149 0.618851
8 Mg 0.618851 0.25 0.881149
9 Mg 0.118851 0.381149 0.75
10 Mg 0.75 0.118851 0.381149
11 Mg 0.381149 0.75 0.118851
12 Mg 0.25 0.25 0.25
13 Mg 0.75 0.75 0.75
14 Mg 0.403238 0.610265 0.722175
15 Mg 0.722175 0.403238 0.610265
16 Mg 0.610265 0.722175 0.403238
17 Mg 0.889735 0.096762 0.777825
18 Mg 0.777825 0.889735 0.096762
19 Mg 0.096762 0.777825 0.889735
20 Mg 0.596762 0.389735 0.277825
21 Mg 0.277825 0.596762 0.389735
22 Mg 0.389735 0.277825 0.596762
23 Mg 0.110265 0.903238 0.222175
24 Mg 0.222175 0.110265 0.903238
25 Mg 0.903238 0.222175 0.110265
26 Ir 0.922477 0.75 0.577523
27 Ir 0.75 0.577523 0.922477
28 Ir 0.577523 0.922477 0.75
29 Ir 0.077523 0.25 0.422477
30 Ir 0.25 0.422477 0.077523
31 Ir 0.422477 0.077523 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_Mg13Ir3
_symmetry_space_group_name_H-M R-3c
_cell_length_a 9.73038693973
_cell_length_b 9.73038601573
_cell_length_c 9.73038693973
_cell_angle_alpha 111.949863025
_cell_angle_beta 111.949863507
_cell_angle_gamma 111.949863025
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 167
_chemical_formula_structural Mg13Ir3
_chemical_formula_sum 'Mg26 Ir6'
_cell_volume 635.865612029
_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 0.500000 0.000000 0 . 1
Mg Mg2 1 0.500000 0.000000 0.000000 0 . 1
Mg Mg3 1 0.000000 0.000000 0.500000 0 . 1
Mg Mg4 1 0.500000 0.000000 0.500000 0 . 1
Mg Mg5 1 0.000000 0.500000 0.500000 0 . 1
Mg Mg6 1 0.500000 0.500000 0.000000 0 . 1
Mg Mg7 1 0.881149 0.618851 0.250000 0 . 1
Mg Mg8 1 0.250000 0.881149 0.618851 0 . 1
Mg Mg9 1 0.618851 0.250000 0.881149 0 . 1
Mg Mg10 1 0.118851 0.381149 0.750000 0 . 1
Mg Mg11 1 0.750000 0.118851 0.381149 0 . 1
Mg Mg12 1 0.381149 0.750000 0.118851 0 . 1
Mg Mg13 1 0.250000 0.250000 0.250000 0 . 1
Mg Mg14 1 0.750000 0.750000 0.750000 0 . 1
Mg Mg15 1 0.403238 0.610265 0.722175 0 . 1
Mg Mg16 1 0.722175 0.403238 0.610265 0 . 1
Mg Mg17 1 0.610265 0.722175 0.403238 0 . 1
Mg Mg18 1 0.889735 0.096762 0.777825 0 . 1
Mg Mg19 1 0.777825 0.889735 0.096762 0 . 1
Mg Mg20 1 0.096762 0.777825 0.889735 0 . 1
Mg Mg21 1 0.596762 0.389735 0.277825 0 . 1
Mg Mg22 1 0.277825 0.596762 0.389735 0 . 1
Mg Mg23 1 0.389735 0.277825 0.596762 0 . 1
Mg Mg24 1 0.110265 0.903238 0.222175 0 . 1
Mg Mg25 1 0.222175 0.110265 0.903238 0 . 1
Mg Mg26 1 0.903238 0.222175 0.110265 0 . 1
Ir Ir27 1 0.922477 0.750000 0.577523 0 . 1
Ir Ir28 1 0.750000 0.577523 0.922477 0 . 1
Ir Ir29 1 0.577523 0.922477 0.750000 0 . 1
Ir Ir30 1 0.077523 0.250000 0.422477 0 . 1
Ir Ir31 1 0.250000 0.422477 0.077523 0 . 1
Ir Ir32 1 0.422477 0.077523 0.250000 0 . 1
| Mg26 Ir6
1.0
8.064475 -4.656027 2.822426
0.000000 9.312053 2.822426
-8.064475 -4.656027 2.822426
Mg Ir
26 6
direct
0.000000 0.500000 0.000000 Mg
0.500000 0.000000 0.000000 Mg
0.000000 0.000000 0.500000 Mg
0.500000 0.000000 0.500000 Mg
0.000000 0.500000 0.500000 Mg
0.500000 0.500000 0.000000 Mg
0.881149 0.618851 0.250000 Mg
0.250000 0.881149 0.618851 Mg
0.618851 0.250000 0.881149 Mg
0.118851 0.381149 0.750000 Mg
0.750000 0.118851 0.381149 Mg
0.381149 0.750000 0.118851 Mg
0.250000 0.250000 0.250000 Mg
0.750000 0.750000 0.750000 Mg
0.403238 0.610265 0.722175 Mg
0.722175 0.403238 0.610265 Mg
0.610265 0.722175 0.403238 Mg
0.889735 0.096762 0.777825 Mg
0.777825 0.889735 0.096762 Mg
0.096762 0.777825 0.889735 Mg
0.596762 0.389735 0.277825 Mg
0.277825 0.596762 0.389735 Mg
0.389735 0.277825 0.596762 Mg
0.110265 0.903238 0.222175 Mg
0.222175 0.110265 0.903238 Mg
0.903238 0.222175 0.110265 Mg
0.922477 0.750000 0.577523 Ir
0.750000 0.577523 0.922477 Ir
0.577523 0.922477 0.750000 Ir
0.077523 0.250000 0.422477 Ir
0.250000 0.422477 0.077523 Ir
0.422477 0.077523 0.250000 Ir | 0.050246 | 26.908477 | 27.043276 | 27.178075 | 59.887888 | 59.892395 | 59.896902 | 0.303769 | [[ 1.34609494e-02 -3.69425237e-03 -4.26914001e-03 -1.35815449e-03
0.00000000e+00 0.00000000e+00]
[-3.69425237e-03 1.34337854e-02 -4.27924152e-03 1.29684318e-03
0.00000000e+00 0.00000000e+00]
[-4.26914001e-03 -4.27924152e-03 1.42884001e-02 3.69010410e-05
0.00000000e+00 0.00000000e+00]
[-1.35815449e-03 1.29684318e-03 3.69010410e-05 3.94530993e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
3.96491637e-02 -4.00184837e-03]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
-4.00184837e-03 3.54784279e-02]] | [[ 9.86806844e+01 4.01619422e+01 4.15070335e+01 2.03807109e+00
0.00000000e+00 0.00000000e+00]
[ 4.01619422e+01 9.89297908e+01 4.16332014e+01 -1.90825594e+00
0.00000000e+00 0.00000000e+00]
[ 4.15070335e+01 4.16332014e+01 9.48572897e+01 -2.83653792e-02
0.00000000e+00 0.00000000e+00]
[ 2.03807109e+00 -1.90825594e+00 -2.83653792e-02 2.54794627e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.55116563e+01 2.87762977e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.87762977e+00 2.85107288e+01]] | [[ 9.86806844e+01 4.01619427e+01 4.15070330e+01 -2.03807125e+00
0.00000000e+00 0.00000000e+00]
[ 4.01619427e+01 9.89297899e+01 4.16332018e+01 1.90825669e+00
0.00000000e+00 0.00000000e+00]
[ 4.15070330e+01 4.16332018e+01 9.48572897e+01 2.83651117e-02
0.00000000e+00 0.00000000e+00]
[-2.03807125e+00 1.90825669e+00 2.83651117e-02 2.54794631e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.55116557e+01 -2.87762942e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
-2.87762942e+00 2.85107295e+01]] |
mp-1689 | HfRe2 | 12 | 194 | 209.125165 | Full Formula (Hf4 Re8)
Reduced Formula: HfRe2
abc : 5.283766 5.283766 8.649450
angles: 90.000000 90.000000 119.999998
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Hf 0.333333 0.666667 0.062245
1 Hf 0.666667 0.333333 0.562245
2 Hf 0.666667 0.333333 0.937755
3 Hf 0.333333 0.666667 0.437755
4 Re 0 0 0
5 Re 0 0 0.5
6 Re 0.827962 0.655925 0.25
7 Re 0.172038 0.827962 0.75
8 Re 0.655925 0.827962 0.75
9 Re 0.344075 0.172038 0.25
10 Re 0.827962 0.172038 0.25
11 Re 0.172038 0.344075 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_HfRe2
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 5.28376592
_cell_length_b 5.2837664953
_cell_length_c 8.64944996
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000002659
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural HfRe2
_chemical_formula_sum 'Hf4 Re8'
_cell_volume 209.125164968
_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 0.062245 0 . 1
Hf Hf2 1 0.666667 0.333333 0.562245 0 . 1
Hf Hf3 1 0.666667 0.333333 0.937755 0 . 1
Hf Hf4 1 0.333333 0.666667 0.437755 0 . 1
Re Re5 1 0.000000 0.000000 0.000000 0 . 1
Re Re6 1 0.000000 0.000000 0.500000 0 . 1
Re Re7 1 0.827962 0.655925 0.250000 0 . 1
Re Re8 1 0.172038 0.827962 0.750000 0 . 1
Re Re9 1 0.655925 0.827962 0.750000 0 . 1
Re Re10 1 0.344075 0.172038 0.250000 0 . 1
Re Re11 1 0.827962 0.172038 0.250000 0 . 1
Re Re12 1 0.172038 0.344075 0.750000 0 . 1
| Hf4 Re8
1.0
5.283766 0.000000 0.000000
-2.641883 4.575876 0.000000
0.000000 0.000000 8.649450
Hf Re
4 8
direct
0.333333 0.666667 0.062245 Hf
0.666667 0.333333 0.562245 Hf
0.666667 0.333333 0.937755 Hf
0.333333 0.666667 0.437755 Hf
0.000000 0.000000 0.000000 Re
0.000000 0.000000 0.500000 Re
0.827962 0.655925 0.250000 Re
0.172038 0.827962 0.750000 Re
0.655925 0.827962 0.750000 Re
0.344075 0.172038 0.250000 Re
0.827962 0.172038 0.250000 Re
0.172038 0.344075 0.750000 Re | 0.158954 | 73.447731 | 74.614915 | 75.7821 | 262.206379 | 262.21163 | 262.216881 | 0.370047 | [[ 0.00525558 -0.00276363 -0.001202 0. 0. 0. ]
[-0.00276363 0.00522454 -0.00118736 0. 0. 0. ]
[-0.001202 -0.00118736 0.00363965 0. 0. 0. ]
[ 0. 0. 0. 0.01345545 0. 0. ]
[ 0. 0. 0. 0. 0.01349998 0. ]
[ 0. 0. 0. 0. 0. 0.01542319]] | [[357.16603472 233.01325715 193.97064641 0. 0.
0. ]
[233.01325715 358.74838388 193.98719152 0. 0.
0. ]
[193.97064641 193.98719152 402.09532327 0. 0.
0. ]
[ 0. 0. 0. 74.3193379 0.
0. ]
[ 0. 0. 0. 0. 74.07417063
0. ]
[ 0. 0. 0. 0. 0.
64.83744071]] | [[357.16603472 233.01325715 193.97064641 0. 0.
0. ]
[233.01325715 358.74838388 193.98719152 0. 0.
0. ]
[193.97064641 193.98719152 402.09532327 0. 0.
0. ]
[ 0. 0. 0. 74.3193379 0.
0. ]
[ 0. 0. 0. 0. 74.07417063
0. ]
[ 0. 0. 0. 0. 0.
64.83744071]] |
mp-169 | C | 2 | 166 | 21.1426 | Full Formula (C2)
Reduced Formula: C
abc : 4.257715 4.257715 4.257715
angles: 33.676175 33.676193 33.676175
Sites (2)
# SP a b c
--- ---- -------- -------- --------
0 C 0.166651 0.166651 0.166651
1 C 0.833349 0.833349 0.833349 | #\#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_C
_symmetry_space_group_name_H-M R-3m
_cell_length_a 4.25771529787
_cell_length_b 4.25771508524
_cell_length_c 4.25771529787
_cell_angle_alpha 33.6761681689
_cell_angle_beta 33.6761826616
_cell_angle_gamma 33.6761681689
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 166
_chemical_formula_structural C
_chemical_formula_sum C2
_cell_volume 21.1425999354
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
C C1 1 0.166651 0.166651 0.166651 0 . 1
C C2 1 0.833349 0.833349 0.833349 0 . 1
| C2
1.0
1.233325 -0.712060 4.012483
0.000000 1.424120 4.012483
-1.233325 -0.712060 4.012483
C
2
direct
0.166651 0.166651 0.166651 C
0.833349 0.833349 0.833349 C | 284.045654 | 3.665454 | 90.237642 | 176.809831 | 4.714976 | 117.548006 | 230.381037 | 0.194373 | [[ 1.19620493e-03 -2.30784726e-04 1.65174773e-04 -2.12206038e-04
0.00000000e+00 0.00000000e+00]
[-2.30784726e-04 1.19647353e-03 1.62982575e-04 2.17603084e-04
0.00000000e+00 0.00000000e+00]
[ 1.65174773e-04 1.62982575e-04 2.09502734e-01 5.80320056e-07
0.00000000e+00 0.00000000e+00]
[-2.12206038e-04 2.17603084e-04 5.80320056e-07 5.39019007e-01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
5.39855275e-01 -3.86314160e-04]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
-3.86314160e-04 2.81596138e-03]] | [[ 8.68469307e+02 1.67577979e+02 -8.15080868e-01 2.74256412e-01
0.00000000e+00 0.00000000e+00]
[ 1.67577979e+02 8.68274936e+02 -8.07594110e-01 -2.84549848e-01
0.00000000e+00 0.00000000e+00]
[-8.15080868e-01 -8.07594110e-01 4.77447828e+00 -1.55446755e-09
0.00000000e+00 0.00000000e+00]
[ 2.74256412e-01 -2.84549848e-01 -1.55446755e-09 1.85544499e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.85253016e+00 2.54143625e-01]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.54143625e-01 3.55153372e+02]] | [[ 8.68469307e+02 1.67577979e+02 -8.15080868e-01 -2.74256272e-01
0.00000000e+00 0.00000000e+00]
[ 1.67577979e+02 8.68274936e+02 -8.07594110e-01 2.84550567e-01
0.00000000e+00 0.00000000e+00]
[-8.15080868e-01 -8.07594110e-01 4.77447828e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[-2.74256272e-01 2.84550567e-01 0.00000000e+00 1.85544499e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.85253016e+00 -2.54143332e-01]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
-2.54143332e-01 3.55153372e+02]] |
mp-1695 | Y2C3 | 40 | 220 | 563.650033 | Full Formula (Y16 C24)
Reduced Formula: Y2C3
abc : 8.260457 8.260457 8.260405
angles: 90.000000 90.000000 90.000000
Sites (40)
# SP a b c
--- ---- -------- -------- --------
0 Y 0.800533 0.800533 0.80053
1 Y 0.550533 0.449467 0.94947
2 Y 0.449467 0.949467 0.55053
3 Y 0.949467 0.550533 0.44947
4 Y 0.199467 0.699467 0.80053
5 Y 0.699467 0.800533 0.19947
6 Y 0.800533 0.199467 0.69947
7 Y 0.050533 0.050533 0.05053
8 Y 0.300533 0.300533 0.30053
9 Y 0.050533 0.949467 0.44947
10 Y 0.949467 0.449467 0.05053
11 Y 0.449467 0.050533 0.94947
12 Y 0.699467 0.199467 0.30053
13 Y 0.199467 0.300533 0.69947
14 Y 0.300533 0.699467 0.19947
15 Y 0.550533 0.550533 0.55053
16 C 0.043997 0 0.75
17 C 0.206003 1 0.75
18 C 0.75 0.793997 0.5
19 C 0.5 0.75 0.793998
20 C 0.75 0.206003 1
21 C 0 0.75 0.206002
22 C 0.956003 0.5 0.75
23 C 0.5 0.75 0.956002
24 C 0.793997 0.5 0.75
25 C 0.75 0.956003 0.5
26 C 0.75 0.043997 0
27 C 0 0.75 0.043998
28 C 0.543997 0.5 0.25
29 C 0.706003 0.5 0.25
30 C 0.25 0.293997 1
31 C 0 0.25 0.293998
32 C 0.25 0.706003 0.5
33 C 0.5 0.25 0.706002
34 C 0.456003 0 0.25
35 C 0 0.25 0.456002
36 C 0.293997 0 0.25
37 C 0.25 0.456003 0
38 C 0.25 0.543997 0.5
39 C 0.5 0.25 0.543998 | #\#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_Y2C3
_symmetry_space_group_name_H-M I-43d
_cell_length_a 8.26045744
_cell_length_b 8.26045736
_cell_length_c 8.26040508
_cell_angle_alpha 90.0000022196
_cell_angle_beta 90.0000031213
_cell_angle_gamma 90.0000031906
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 220
_chemical_formula_structural Y2C3
_chemical_formula_sum 'Y16 C24'
_cell_volume 563.650033034
_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
Y Y1 1 0.800533 0.800533 0.800530 0 . 1
Y Y2 1 0.550533 0.449467 0.949470 0 . 1
Y Y3 1 0.449467 0.949467 0.550530 0 . 1
Y Y4 1 0.949467 0.550533 0.449470 0 . 1
Y Y5 1 0.199467 0.699467 0.800530 0 . 1
Y Y6 1 0.699467 0.800533 0.199470 0 . 1
Y Y7 1 0.800533 0.199467 0.699470 0 . 1
Y Y8 1 0.050533 0.050533 0.050530 0 . 1
Y Y9 1 0.300533 0.300533 0.300530 0 . 1
Y Y10 1 0.050533 0.949467 0.449470 0 . 1
Y Y11 1 0.949467 0.449467 0.050530 0 . 1
Y Y12 1 0.449467 0.050533 0.949470 0 . 1
Y Y13 1 0.699467 0.199467 0.300530 0 . 1
Y Y14 1 0.199467 0.300533 0.699470 0 . 1
Y Y15 1 0.300533 0.699467 0.199470 0 . 1
Y Y16 1 0.550533 0.550533 0.550530 0 . 1
C C17 1 0.043997 0.000000 0.750000 0 . 1
C C18 1 0.206003 1.000000 0.750000 0 . 1
C C19 1 0.750000 0.793997 0.500000 0 . 1
C C20 1 0.500000 0.750000 0.793998 0 . 1
C C21 1 0.750000 0.206003 1.000000 0 . 1
C C22 1 0.000000 0.750000 0.206002 0 . 1
C C23 1 0.956003 0.500000 0.750000 0 . 1
C C24 1 0.500000 0.750000 0.956002 0 . 1
C C25 1 0.793997 0.500000 0.750000 0 . 1
C C26 1 0.750000 0.956003 0.500000 0 . 1
C C27 1 0.750000 0.043997 0.000000 0 . 1
C C28 1 0.000000 0.750000 0.043998 0 . 1
C C29 1 0.543997 0.500000 0.250000 0 . 1
C C30 1 0.706003 0.500000 0.250000 0 . 1
C C31 1 0.250000 0.293997 1.000000 0 . 1
C C32 1 0.000000 0.250000 0.293998 0 . 1
C C33 1 0.250000 0.706003 0.500000 0 . 1
C C34 1 0.500000 0.250000 0.706002 0 . 1
C C35 1 0.456003 0.000000 0.250000 0 . 1
C C36 1 0.000000 0.250000 0.456002 0 . 1
C C37 1 0.293997 0.000000 0.250000 0 . 1
C C38 1 0.250000 0.456003 0.000000 0 . 1
C C39 1 0.250000 0.543997 0.500000 0 . 1
C C40 1 0.500000 0.250000 0.543998 0 . 1
| Y16 C24
1.0
8.260457 -0.000000 -0.000000
-0.000000 8.260457 -0.000000
-0.000000 -0.000000 8.260405
Y C
16 24
direct
0.800533 0.800533 0.800530 Y
0.550533 0.449467 0.949470 Y
0.449467 0.949467 0.550530 Y
0.949467 0.550533 0.449470 Y
0.199467 0.699467 0.800530 Y
0.699467 0.800533 0.199470 Y
0.800533 0.199467 0.699470 Y
0.050533 0.050533 0.050530 Y
0.300533 0.300533 0.300530 Y
0.050533 0.949467 0.449470 Y
0.949467 0.449467 0.050530 Y
0.449467 0.050533 0.949470 Y
0.699467 0.199467 0.300530 Y
0.199467 0.300533 0.699470 Y
0.300533 0.699467 0.199470 Y
0.550533 0.550533 0.550530 Y
0.043997 0.000000 0.750000 C
0.206003 1.000000 0.750000 C
0.750000 0.793997 0.500000 C
0.500000 0.750000 0.793998 C
0.750000 0.206003 1.000000 C
0.000000 0.750000 0.206002 C
0.956003 0.500000 0.750000 C
0.500000 0.750000 0.956002 C
0.793997 0.500000 0.750000 C
0.750000 0.956003 0.500000 C
0.750000 0.043997 0.000000 C
0.000000 0.750000 0.043998 C
0.543997 0.500000 0.250000 C
0.706003 0.500000 0.250000 C
0.250000 0.293997 1.000000 C
0.000000 0.250000 0.293998 C
0.250000 0.706003 0.500000 C
0.500000 0.250000 0.706002 C
0.456003 0.000000 0.250000 C
0.000000 0.250000 0.456002 C
0.293997 0.000000 0.250000 C
0.250000 0.456003 0.000000 C
0.250000 0.543997 0.500000 C
0.500000 0.250000 0.543998 C | 0.582726 | 58.824987 | 62.252873 | 65.680758 | 119.621748 | 119.621759 | 119.62177 | 0.278259 | [[ 4.49630729e-03 -8.53679890e-04 -8.55374816e-04 -6.62636751e-11
-1.41240029e-06 7.55428968e-10]
[-8.53679890e-04 4.49632668e-03 -8.55395576e-04 5.89428951e-10
1.98827050e-06 8.31915092e-10]
[-8.55374816e-04 -8.55395576e-04 4.49595051e-03 5.13369427e-10
4.03174269e-06 -9.51747483e-11]
[-6.62636751e-11 5.89428951e-10 5.13369427e-10 2.11811441e-02
1.18014978e-09 1.15502898e-09]
[-1.41240029e-06 1.98827050e-06 4.03174269e-06 1.18014978e-09
2.11934576e-02 8.21424937e-10]
[ 7.55428968e-10 8.31915092e-10 -9.51747483e-11 1.15502898e-09
8.21424937e-10 2.12192463e-02]] | [[ 2.44190062e+02 5.72737416e+01 5.73551097e+01 -2.22000310e-06
-1.05041750e-05 -1.06816408e-05]
[ 5.72737416e+01 2.44189434e+02 5.73558801e+01 -8.00459535e-06
-3.00029076e-02 -1.13542031e-05]
[ 5.73551097e+01 5.73558801e+01 2.44246967e+02 -7.33382969e-06
-4.80229122e-02 -3.19320174e-06]
[-2.22000310e-06 -8.00459535e-06 -7.33382969e-06 4.72118029e+01
-2.62697339e-06 -2.56988349e-06]
[-1.05041750e-05 -3.00029076e-02 -4.80229122e-02 -2.62697339e-06
4.71843846e+01 -1.82560819e-06]
[-1.06816408e-05 -1.13542031e-05 -3.19320174e-06 -2.56988349e-06
-1.82560819e-06 4.71270273e+01]] | [[ 2.44190062e+02 5.72737416e+01 5.73551097e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 5.72737416e+01 2.44189434e+02 5.73558801e+01 0.00000000e+00
-2.99997850e-02 0.00000000e+00]
[ 5.73551097e+01 5.73558801e+01 2.44246967e+02 0.00000000e+00
-4.80118467e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 4.72118029e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 -2.99997850e-02 -4.80118467e-02 0.00000000e+00
4.71843846e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 4.71270273e+01]] |
mp-1696 | CdPd | 2 | 123 | 35.24343 | Full Formula (Cd1 Pd1)
Reduced Formula: CdPd
abc : 3.078143 3.078143 3.719637
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Cd 0 0 0
1 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_CdPd
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 3.0781432
_cell_length_b 3.0781432
_cell_length_c 3.71963669
_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 CdPd
_chemical_formula_sum 'Cd1 Pd1'
_cell_volume 35.2434295324
_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
Pd Pd2 1 0.500000 0.500000 0.500000 0 . 1
| Cd1 Pd1
1.0
3.078143 0.000000 0.000000
0.000000 3.078143 0.000000
0.000000 0.000000 3.719637
Cd Pd
1 1
direct
0.000000 0.000000 0.000000 Cd
0.500000 0.500000 0.500000 Pd | 1.150366 | 37.866067 | 42.222029 | 46.57799 | 109.589375 | 109.589715 | 109.590056 | 0.329287 | [[ 0.01106155 -0.00014287 -0.00789291 0. 0. 0. ]
[-0.00014287 0.01106142 -0.0078928 0. 0. 0. ]
[-0.00789291 -0.0078928 0.01885916 0. 0. 0. ]
[ 0. 0. 0. 0.0153504 0. 0. ]
[ 0. 0. 0. 0. 0.01535041 0. ]
[ 0. 0. 0. 0. 0. 0.02546259]] | [[160.57921391 71.32863486 97.05735634 0. 0.
0. ]
[ 71.32863486 160.58013196 97.05724876 0. 0.
0. ]
[ 97.05735634 97.05724876 134.26467638 0. 0.
0. ]
[ 0. 0. 0. 65.14486899 0.
0. ]
[ 0. 0. 0. 0. 65.14485575
0. ]
[ 0. 0. 0. 0. 0.
39.27329897]] | [[160.57921391 71.32863486 97.05735634 0. 0.
0. ]
[ 71.32863486 160.58013196 97.05724876 0. 0.
0. ]
[ 97.05735634 97.05724876 134.26467638 0. 0.
0. ]
[ 0. 0. 0. 65.14486899 0.
0. ]
[ 0. 0. 0. 0. 65.14485575
0. ]
[ 0. 0. 0. 0. 0.
39.27329897]] |
mp-16960 | AlPt2 | 24 | 51 | 360.120247 | Full Formula (Al8 Pt16)
Reduced Formula: AlPt2
abc : 3.960267 5.511069 16.500125
angles: 90.000000 90.000000 90.000000
Sites (24)
# SP a b c
--- ---- --- -------- --------
0 Al 0 0.203224 0.75
1 Al 0 0.796776 0.25
2 Al 0 0.687412 0.591562
3 Al 0 0.312588 0.408438
4 Al 0 0.687412 0.908438
5 Al 0 0.312588 0.091562
6 Al 0.5 0 0.5
7 Al 0.5 0 0
8 Pt 0.5 0.054119 0.343585
9 Pt 0.5 0.945881 0.656415
10 Pt 0.5 0.558406 0.167564
11 Pt 0.5 0.441594 0.832436
12 Pt 0.5 0.558406 0.332436
13 Pt 0.5 0.441594 0.667564
14 Pt 0 0.275763 0.25
15 Pt 0 0.724237 0.75
16 Pt 0.5 0.945881 0.843585
17 Pt 0.5 0.054119 0.156415
18 Pt 0.5 0.5 0.5
19 Pt 0.5 0.5 0
20 Pt 0 0.200727 0.568996
21 Pt 0 0.799273 0.431004
22 Pt 0 0.200727 0.931004
23 Pt 0 0.799273 0.068996 | #\#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_AlPt2
_symmetry_space_group_name_H-M Pmcm
_cell_length_a 3.96026652
_cell_length_b 5.51106946
_cell_length_c 16.50012521
_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 AlPt2
_chemical_formula_sum 'Al8 Pt16'
_cell_volume 360.120246632
_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
Al Al1 1 0.000000 0.203224 0.750000 0 . 1
Al Al2 1 0.000000 0.796776 0.250000 0 . 1
Al Al3 1 0.000000 0.687412 0.591562 0 . 1
Al Al4 1 0.000000 0.312588 0.408438 0 . 1
Al Al5 1 0.000000 0.687412 0.908438 0 . 1
Al Al6 1 0.000000 0.312588 0.091562 0 . 1
Al Al7 1 0.500000 0.000000 0.500000 0 . 1
Al Al8 1 0.500000 0.000000 0.000000 0 . 1
Pt Pt9 1 0.500000 0.054119 0.343585 0 . 1
Pt Pt10 1 0.500000 0.945881 0.656415 0 . 1
Pt Pt11 1 0.500000 0.558406 0.167564 0 . 1
Pt Pt12 1 0.500000 0.441594 0.832436 0 . 1
Pt Pt13 1 0.500000 0.558406 0.332436 0 . 1
Pt Pt14 1 0.500000 0.441594 0.667564 0 . 1
Pt Pt15 1 0.000000 0.275763 0.250000 0 . 1
Pt Pt16 1 0.000000 0.724237 0.750000 0 . 1
Pt Pt17 1 0.500000 0.945881 0.843585 0 . 1
Pt Pt18 1 0.500000 0.054119 0.156415 0 . 1
Pt Pt19 1 0.500000 0.500000 0.500000 0 . 1
Pt Pt20 1 0.500000 0.500000 0.000000 0 . 1
Pt Pt21 1 0.000000 0.200727 0.568996 0 . 1
Pt Pt22 1 0.000000 0.799273 0.431004 0 . 1
Pt Pt23 1 0.000000 0.200727 0.931004 0 . 1
Pt Pt24 1 0.000000 0.799273 0.068996 0 . 1
| Al8 Pt16
1.0
3.960267 0.000000 0.000000
0.000000 5.511069 0.000000
0.000000 0.000000 16.500125
Al Pt
8 16
direct
0.000000 0.203224 0.750000 Al
0.000000 0.796776 0.250000 Al
0.000000 0.687412 0.591562 Al
0.000000 0.312588 0.408438 Al
0.000000 0.687412 0.908438 Al
0.000000 0.312588 0.091562 Al
0.500000 0.000000 0.500000 Al
0.500000 0.000000 0.000000 Al
0.500000 0.054119 0.343585 Pt
0.500000 0.945881 0.656415 Pt
0.500000 0.558406 0.167564 Pt
0.500000 0.441594 0.832436 Pt
0.500000 0.558406 0.332436 Pt
0.500000 0.441594 0.667564 Pt
0.000000 0.275763 0.250000 Pt
0.000000 0.724237 0.750000 Pt
0.500000 0.945881 0.843585 Pt
0.500000 0.054119 0.156415 Pt
0.500000 0.500000 0.500000 Pt
0.500000 0.500000 0.000000 Pt
0.000000 0.200727 0.568996 Pt
0.000000 0.799273 0.431004 Pt
0.000000 0.200727 0.931004 Pt
0.000000 0.799273 0.068996 Pt | 0.267014 | 82.865977 | 85.075093 | 87.284208 | 206.441379 | 206.485206 | 206.529033 | 0.318869 | [[ 4.06712251e-03 -7.22043347e-04 -1.73719533e-03 0.00000000e+00
1.05943882e-06 0.00000000e+00]
[-7.22043347e-04 4.29779886e-03 -1.87732233e-03 0.00000000e+00
-1.88084020e-07 0.00000000e+00]
[-1.73719533e-03 -1.87732233e-03 5.15219077e-03 0.00000000e+00
-4.52519480e-07 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 9.80264497e-03
0.00000000e+00 0.00000000e+00]
[ 1.05943882e-06 -1.88084020e-07 -4.52519480e-07 0.00000000e+00
9.83459722e-03 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.68962544e-02]] | [[ 3.36327537e+02 1.26111136e+02 1.59353157e+02 0.00000000e+00
-2.64869567e-02 0.00000000e+00]
[ 1.26111136e+02 3.24007986e+02 1.60581613e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 1.59353157e+02 1.60581613e+02 3.06333961e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.02013283e+02
0.00000000e+00 0.00000000e+00]
[-2.64869567e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.01681849e+02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 5.91847149e+01]] | [[ 3.06333961e+02 1.59353157e+02 1.60581613e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 1.59353157e+02 3.36327537e+02 1.26111136e+02 0.00000000e+00
0.00000000e+00 -2.64869567e-02]
[ 1.60581613e+02 1.26111136e+02 3.24007986e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 5.91847149e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.02013283e+02 0.00000000e+00]
[ 0.00000000e+00 -2.64869567e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.01681849e+02]] |
mp-1699 | AlCr2 | 6 | 139 | 75.654755 | Full Formula (Al2 Cr4)
Reduced Formula: AlCr2
abc : 2.958538 2.958538 8.643348
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- --- --------
0 Al 0 0 0
1 Al 0.5 0.5 0.5
2 Cr 0.5 0.5 0.815602
3 Cr 0.5 0.5 0.184398
4 Cr 0 0 0.315602
5 Cr 0 0 0.684398 | #\#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_AlCr2
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 2.95853773
_cell_length_b 2.95853773
_cell_length_c 8.64334807
_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 AlCr2
_chemical_formula_sum 'Al2 Cr4'
_cell_volume 75.6547545928
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Al Al1 1 0.000000 0.000000 0.000000 0 . 1
Al Al2 1 0.500000 0.500000 0.500000 0 . 1
Cr Cr3 1 0.500000 0.500000 0.815602 0 . 1
Cr Cr4 1 0.500000 0.500000 0.184398 0 . 1
Cr Cr5 1 0.000000 0.000000 0.315602 0 . 1
Cr Cr6 1 0.000000 0.000000 0.684398 0 . 1
| Al2 Cr4
1.0
2.958538 0.000000 0.000000
0.000000 2.958538 0.000000
0.000000 0.000000 8.643348
Al Cr
2 4
direct
0.000000 0.000000 0.000000 Al
0.500000 0.500000 0.500000 Al
0.500000 0.500000 0.815602 Cr
0.500000 0.500000 0.184398 Cr
0.000000 0.000000 0.315602 Cr
0.000000 0.000000 0.684398 Cr | 0.075704 | 101.971158 | 102.676714 | 103.38227 | 185.662409 | 186.266926 | 186.871442 | 0.267165 | [[ 0.00367891 -0.00088126 -0.0011813 0. 0. 0. ]
[-0.00088126 0.00367892 -0.00118131 0. 0. 0. ]
[-0.0011813 -0.00118131 0.00451604 0. 0. 0. ]
[ 0. 0. 0. 0.01039548 0. 0. ]
[ 0. 0. 0. 0. 0.01039547 0. ]
[ 0. 0. 0. 0. 0. 0.00808553]] | [[339.04037479 119.75052232 120.01055361 0. 0.
0. ]
[119.75052232 339.04045038 120.01103982 0. 0.
0. ]
[120.01055361 120.01103982 284.21792404 0. 0.
0. ]
[ 0. 0. 0. 96.19569385 0.
0. ]
[ 0. 0. 0. 0. 96.19572662
0. ]
[ 0. 0. 0. 0. 0.
123.6777187 ]] | [[339.04037479 119.75052232 120.01055361 0. 0.
0. ]
[119.75052232 339.04045038 120.01103982 0. 0.
0. ]
[120.01055361 120.01103982 284.21792404 0. 0.
0. ]
[ 0. 0. 0. 96.19569385 0.
0. ]
[ 0. 0. 0. 0. 96.19572662
0. ]
[ 0. 0. 0. 0. 0.
123.6777187 ]] |
mp-17045 | Hf3Rh5 | 16 | 55 | 263.991198 | Full Formula (Hf6 Rh10)
Reduced Formula: Hf3Rh5
abc : 4.299349 5.621601 10.922616
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- --- -------- --------
0 Hf 0.5 0.15668 0.645596
1 Hf 0.5 0.84332 0.354404
2 Hf 0.5 0.65668 0.854404
3 Hf 0.5 0.34332 0.145596
4 Hf 0 0.5 0.5
5 Hf 0 0 0
6 Rh 0.5 0.183175 0.892794
7 Rh 0.5 0.816825 0.107206
8 Rh 0.5 0.683175 0.607206
9 Rh 0.5 0.316825 0.392794
10 Rh 0 0.398834 0.741985
11 Rh 0 0.601166 0.258015
12 Rh 0 0 0.5
13 Rh 0 0.5 0
14 Rh 0 0.101166 0.241985
15 Rh 0 0.898834 0.758015 | #\#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_Hf3Rh5
_symmetry_space_group_name_H-M Pmcb
_cell_length_a 4.29934936
_cell_length_b 5.62160116
_cell_length_c 10.92261636
_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 55
_chemical_formula_structural Hf3Rh5
_chemical_formula_sum 'Hf6 Rh10'
_cell_volume 263.991198055
_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 0.156680 0.645596 0 . 1
Hf Hf2 1 0.500000 0.843320 0.354404 0 . 1
Hf Hf3 1 0.500000 0.656680 0.854404 0 . 1
Hf Hf4 1 0.500000 0.343320 0.145596 0 . 1
Hf Hf5 1 0.000000 0.500000 0.500000 0 . 1
Hf Hf6 1 0.000000 0.000000 0.000000 0 . 1
Rh Rh7 1 0.500000 0.183175 0.892794 0 . 1
Rh Rh8 1 0.500000 0.816825 0.107206 0 . 1
Rh Rh9 1 0.500000 0.683175 0.607206 0 . 1
Rh Rh10 1 0.500000 0.316825 0.392794 0 . 1
Rh Rh11 1 0.000000 0.398834 0.741985 0 . 1
Rh Rh12 1 0.000000 0.601166 0.258015 0 . 1
Rh Rh13 1 0.000000 0.000000 0.500000 0 . 1
Rh Rh14 1 0.000000 0.500000 0.000000 0 . 1
Rh Rh15 1 0.000000 0.101166 0.241985 0 . 1
Rh Rh16 1 0.000000 0.898834 0.758015 0 . 1
| Hf6 Rh10
1.0
4.299349 0.000000 0.000000
0.000000 5.621601 0.000000
0.000000 0.000000 10.922616
Hf Rh
6 10
direct
0.500000 0.156680 0.645596 Hf
0.500000 0.843320 0.354404 Hf
0.500000 0.656680 0.854404 Hf
0.500000 0.343320 0.145596 Hf
0.000000 0.500000 0.500000 Hf
0.000000 0.000000 0.000000 Hf
0.500000 0.183175 0.892794 Rh
0.500000 0.816825 0.107206 Rh
0.500000 0.683175 0.607206 Rh
0.500000 0.316825 0.392794 Rh
0.000000 0.398834 0.741985 Rh
0.000000 0.601166 0.258015 Rh
0.000000 0.000000 0.500000 Rh
0.000000 0.500000 0.000000 Rh
0.000000 0.101166 0.241985 Rh
0.000000 0.898834 0.758015 Rh | 0.311174 | 64.890089 | 66.904373 | 68.918657 | 193.927422 | 194.000994 | 194.074567 | 0.345345 | [[ 0.00470582 -0.00078138 -0.00211997 0. 0. 0. ]
[-0.00078138 0.00542396 -0.0030493 0. 0. 0. ]
[-0.00211997 -0.0030493 0.00692807 0. 0. 0. ]
[ 0. 0. 0. 0.01253727 0. 0. ]
[ 0. 0. 0. 0. 0.01292657 0. ]
[ 0. 0. 0. 0. 0. 0.02091154]] | [[299.66887962 125.86632756 147.09618156 0. 0.
0. ]
[125.86632756 297.85269091 169.61061176 0. 0.
0. ]
[147.09618156 169.61061176 264.00328722 0. 0.
0. ]
[ 0. 0. 0. 79.76221018 0.
0. ]
[ 0. 0. 0. 0. 77.36001363
0. ]
[ 0. 0. 0. 0. 0.
47.82048237]] | [[264.00328722 147.09618156 169.61061176 0. 0.
0. ]
[147.09618156 299.66887962 125.86632756 0. 0.
0. ]
[169.61061176 125.86632756 297.85269091 0. 0.
0. ]
[ 0. 0. 0. 47.82048237 0.
0. ]
[ 0. 0. 0. 0. 79.76221018
0. ]
[ 0. 0. 0. 0. 0.
77.36001363]] |
mp-1705 | Sb2O5 | 28 | 15 | 337.038535 | Full Formula (Sb8 O20)
Reduced Formula: Sb2O5
abc : 12.855090 4.887055 5.518421
angles: 90.000000 103.548879 90.000000
Sites (28)
# SP a b c
--- ---- -------- -------- --------
0 Sb 0.138141 0.238957 0.782476
1 Sb 0.861859 0.238957 0.717524
2 Sb 0.861859 0.761043 0.217524
3 Sb 0.138141 0.761043 0.282476
4 Sb 0.638141 0.738957 0.782476
5 Sb 0.361859 0.738957 0.717524
6 Sb 0.361859 0.261043 0.217524
7 Sb 0.638141 0.261043 0.282476
8 O 0 0.420045 0.75
9 O 0 0.579955 0.25
10 O 0.898176 0.912528 0.549606
11 O 0.101824 0.912528 0.950394
12 O 0.797478 0.42047 0.376722
13 O 0.202522 0.42047 0.123278
14 O 0.202522 0.57953 0.623278
15 O 0.797478 0.57953 0.876722
16 O 0.898176 0.087472 0.049606
17 O 0.101824 0.087472 0.450394
18 O 0.5 0.920045 0.75
19 O 0.5 0.079955 0.25
20 O 0.398176 0.412528 0.549606
21 O 0.601824 0.412528 0.950394
22 O 0.297478 0.92047 0.376722
23 O 0.702522 0.92047 0.123278
24 O 0.702522 0.07953 0.623278
25 O 0.297478 0.07953 0.876722
26 O 0.398176 0.587472 0.049606
27 O 0.601824 0.587472 0.450394 | #\#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_Sb2O5
_symmetry_space_group_name_H-M C2/c
_cell_length_a 12.8550897826
_cell_length_b 4.88705527
_cell_length_c 5.51842053448
_cell_angle_alpha 90.0
_cell_angle_beta 103.548878783
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 15
_chemical_formula_structural Sb2O5
_chemical_formula_sum 'Sb8 O20'
_cell_volume 337.038535205
_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
Sb Sb1 1 0.138141 0.238957 0.782476 0 . 1
Sb Sb2 1 0.861859 0.238957 0.717524 0 . 1
Sb Sb3 1 0.861859 0.761043 0.217524 0 . 1
Sb Sb4 1 0.138141 0.761043 0.282476 0 . 1
Sb Sb5 1 0.638141 0.738957 0.782476 0 . 1
Sb Sb6 1 0.361859 0.738957 0.717524 0 . 1
Sb Sb7 1 0.361859 0.261043 0.217524 0 . 1
Sb Sb8 1 0.638141 0.261043 0.282476 0 . 1
O O9 1 0.000000 0.420045 0.750000 0 . 1
O O10 1 0.000000 0.579955 0.250000 0 . 1
O O11 1 0.898176 0.912528 0.549606 0 . 1
O O12 1 0.101824 0.912528 0.950394 0 . 1
O O13 1 0.797478 0.420470 0.376722 0 . 1
O O14 1 0.202522 0.420470 0.123278 0 . 1
O O15 1 0.202522 0.579530 0.623278 0 . 1
O O16 1 0.797478 0.579530 0.876722 0 . 1
O O17 1 0.898176 0.087472 0.049606 0 . 1
O O18 1 0.101824 0.087472 0.450394 0 . 1
O O19 1 0.500000 0.920045 0.750000 0 . 1
O O20 1 0.500000 0.079955 0.250000 0 . 1
O O21 1 0.398176 0.412528 0.549606 0 . 1
O O22 1 0.601824 0.412528 0.950394 0 . 1
O O23 1 0.297478 0.920470 0.376722 0 . 1
O O24 1 0.702522 0.920470 0.123278 0 . 1
O O25 1 0.702522 0.079530 0.623278 0 . 1
O O26 1 0.297478 0.079530 0.876722 0 . 1
O O27 1 0.398176 0.587472 0.049606 0 . 1
O O28 1 0.601824 0.587472 0.450394 0 . 1
| Sb8 O20
1.0
12.497001 0.000000 -3.013021
0.000000 4.887055 0.000000
0.000617 0.000000 5.518421
Sb O
8 20
direct
0.138141 0.238957 0.782476 Sb
0.861859 0.238957 0.717524 Sb
0.861859 0.761043 0.217524 Sb
0.138141 0.761043 0.282476 Sb
0.638141 0.738957 0.782476 Sb
0.361859 0.738957 0.717524 Sb
0.361859 0.261043 0.217524 Sb
0.638141 0.261043 0.282476 Sb
0.000000 0.420045 0.750000 O
0.000000 0.579955 0.250000 O
0.898176 0.912528 0.549606 O
0.101824 0.912528 0.950394 O
0.797478 0.420470 0.376722 O
0.202522 0.420470 0.123278 O
0.202522 0.579530 0.623278 O
0.797478 0.579530 0.876722 O
0.898176 0.087472 0.049606 O
0.101824 0.087472 0.450394 O
0.500000 0.920045 0.750000 O
0.500000 0.079955 0.250000 O
0.398176 0.412528 0.549606 O
0.601824 0.412528 0.950394 O
0.297478 0.920470 0.376722 O
0.702522 0.920470 0.123278 O
0.702522 0.079530 0.623278 O
0.297478 0.079530 0.876722 O
0.398176 0.587472 0.049606 O
0.601824 0.587472 0.450394 O | 0.837 | 69.594 | 75.288 | 80.981 | 124.224 | 125.402 | 126.58 | 0.25 | [[ 0.00439984 -0.00090426 -0.00093283 0. 0.00081363 0. ]
[-0.00090426 0.00692129 -0.00267068 0. -0.00018985 0. ]
[-0.00093283 -0.00267068 0.00574437 0. 0.00045899 0. ]
[ 0. 0. 0. 0.00713957 0. 0.00114958]
[ 0.00081363 -0.00018985 0.00045899 0. 0.01953666 0. ]
[ 0. 0. 0. 0.00114958 0. 0.01640512]] | [[256.92326712 60.5721677 70.82402958 0. -11.77528345
0. ]
[ 60.5721677 190.349 98.5723323 0. -2.98874781
0. ]
[ 70.82402958 98.5723323 232.00767372 0. -7.44243191
0. ]
[ 0. 0. 0. 141.66278169 0.
-9.92694399]
[-11.77528345 -2.98874781 -7.44243191 0. 51.82202958
0. ]
[ 0. 0. 0. -9.92694399 0.
61.65221831]] | [[256.918 60.5715 70.825 0. -11.7845 0. ]
[ 60.5715 190.349 98.573 0. -2.9845 0. ]
[ 70.825 98.573 232.011 0. -7.436 0. ]
[ 0. 0. 0. 141.665 0. -9.918 ]
[-11.7845 -2.9845 -7.436 0. 51.823 0. ]
[ 0. 0. 0. -9.918 0. 61.65 ]] |
mp-1714 | FeSi2 | 48 | 64 | 600.213752 | Full Formula (Fe16 Si32)
Reduced Formula: FeSi2
abc : 9.877172 7.773207 7.817594
angles: 90.000000 90.000000 90.000000
Sites (48)
# SP a b c
--- ---- -------- -------- --------
0 Fe 0 0.192516 0.812305
1 Fe 0 0.307484 0.312305
2 Fe 0 0.692516 0.687695
3 Fe 0 0.807484 0.187695
4 Fe 0.716527 0 0.5
5 Fe 0.783473 0 0
6 Fe 0.283473 0 0.5
7 Fe 0.216527 0 0
8 Fe 0.5 0.692516 0.812305
9 Fe 0.5 0.807484 0.312305
10 Fe 0.5 0.192516 0.687695
11 Fe 0.5 0.307484 0.187695
12 Fe 0.216527 0.5 0.5
13 Fe 0.283473 0.5 0
14 Fe 0.783473 0.5 0.5
15 Fe 0.716527 0.5 0
16 Si 0.626525 0.044819 0.226838
17 Si 0.873475 0.955181 0.726838
18 Si 0.873475 0.044819 0.273162
19 Si 0.626525 0.955181 0.773162
20 Si 0.373475 0.955181 0.773162
21 Si 0.126525 0.044819 0.273162
22 Si 0.126525 0.955181 0.726838
23 Si 0.373475 0.044819 0.226838
24 Si 0.128148 0.273682 0.04977
25 Si 0.871852 0.226318 0.54977
26 Si 0.871852 0.773682 0.45023
27 Si 0.128148 0.726318 0.95023
28 Si 0.871852 0.726318 0.95023
29 Si 0.128148 0.773682 0.45023
30 Si 0.128148 0.226318 0.54977
31 Si 0.871852 0.273682 0.04977
32 Si 0.126525 0.544819 0.226838
33 Si 0.373475 0.455181 0.726838
34 Si 0.373475 0.544819 0.273162
35 Si 0.126525 0.455181 0.773162
36 Si 0.873475 0.455181 0.773162
37 Si 0.626525 0.544819 0.273162
38 Si 0.626525 0.455181 0.726838
39 Si 0.873475 0.544819 0.226838
40 Si 0.628148 0.773682 0.04977
41 Si 0.371852 0.726318 0.54977
42 Si 0.371852 0.273682 0.45023
43 Si 0.628148 0.226318 0.95023
44 Si 0.371852 0.226318 0.95023
45 Si 0.628148 0.273682 0.45023
46 Si 0.628148 0.726318 0.54977
47 Si 0.371852 0.773682 0.04977 | #\#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_FeSi2
_symmetry_space_group_name_H-M Ccme
_cell_length_a 9.87717154
_cell_length_b 7.77320715
_cell_length_c 7.81759385
_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 64
_chemical_formula_structural FeSi2
_chemical_formula_sum 'Fe16 Si32'
_cell_volume 600.213751712
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Fe Fe1 1 0.000000 0.192516 0.812305 0 . 1
Fe Fe2 1 0.000000 0.307484 0.312305 0 . 1
Fe Fe3 1 0.000000 0.692516 0.687695 0 . 1
Fe Fe4 1 0.000000 0.807484 0.187695 0 . 1
Fe Fe5 1 0.716527 0.000000 0.500000 0 . 1
Fe Fe6 1 0.783473 0.000000 0.000000 0 . 1
Fe Fe7 1 0.283473 0.000000 0.500000 0 . 1
Fe Fe8 1 0.216527 0.000000 0.000000 0 . 1
Fe Fe9 1 0.500000 0.692516 0.812305 0 . 1
Fe Fe10 1 0.500000 0.807484 0.312305 0 . 1
Fe Fe11 1 0.500000 0.192516 0.687695 0 . 1
Fe Fe12 1 0.500000 0.307484 0.187695 0 . 1
Fe Fe13 1 0.216527 0.500000 0.500000 0 . 1
Fe Fe14 1 0.283473 0.500000 0.000000 0 . 1
Fe Fe15 1 0.783473 0.500000 0.500000 0 . 1
Fe Fe16 1 0.716527 0.500000 0.000000 0 . 1
Si Si17 1 0.626525 0.044819 0.226838 0 . 1
Si Si18 1 0.873475 0.955181 0.726838 0 . 1
Si Si19 1 0.873475 0.044819 0.273162 0 . 1
Si Si20 1 0.626525 0.955181 0.773162 0 . 1
Si Si21 1 0.373475 0.955181 0.773162 0 . 1
Si Si22 1 0.126525 0.044819 0.273162 0 . 1
Si Si23 1 0.126525 0.955181 0.726838 0 . 1
Si Si24 1 0.373475 0.044819 0.226838 0 . 1
Si Si25 1 0.128148 0.273682 0.049770 0 . 1
Si Si26 1 0.871852 0.226318 0.549770 0 . 1
Si Si27 1 0.871852 0.773682 0.450230 0 . 1
Si Si28 1 0.128148 0.726318 0.950230 0 . 1
Si Si29 1 0.871852 0.726318 0.950230 0 . 1
Si Si30 1 0.128148 0.773682 0.450230 0 . 1
Si Si31 1 0.128148 0.226318 0.549770 0 . 1
Si Si32 1 0.871852 0.273682 0.049770 0 . 1
Si Si33 1 0.126525 0.544819 0.226838 0 . 1
Si Si34 1 0.373475 0.455181 0.726838 0 . 1
Si Si35 1 0.373475 0.544819 0.273162 0 . 1
Si Si36 1 0.126525 0.455181 0.773162 0 . 1
Si Si37 1 0.873475 0.455181 0.773162 0 . 1
Si Si38 1 0.626525 0.544819 0.273162 0 . 1
Si Si39 1 0.626525 0.455181 0.726838 0 . 1
Si Si40 1 0.873475 0.544819 0.226838 0 . 1
Si Si41 1 0.628148 0.773682 0.049770 0 . 1
Si Si42 1 0.371852 0.726318 0.549770 0 . 1
Si Si43 1 0.371852 0.273682 0.450230 0 . 1
Si Si44 1 0.628148 0.226318 0.950230 0 . 1
Si Si45 1 0.371852 0.226318 0.950230 0 . 1
Si Si46 1 0.628148 0.273682 0.450230 0 . 1
Si Si47 1 0.628148 0.726318 0.549770 0 . 1
Si Si48 1 0.371852 0.773682 0.049770 0 . 1
| Fe16 Si32
1.0
9.877172 0.000000 0.000000
0.000000 7.773207 0.000000
0.000000 0.000000 7.817594
Fe Si
16 32
direct
0.000000 0.192516 0.812305 Fe
0.000000 0.307484 0.312305 Fe
0.000000 0.692516 0.687695 Fe
0.000000 0.807484 0.187695 Fe
0.716527 0.000000 0.500000 Fe
0.783473 0.000000 0.000000 Fe
0.283473 0.000000 0.500000 Fe
0.216527 0.000000 0.000000 Fe
0.500000 0.692516 0.812305 Fe
0.500000 0.807484 0.312305 Fe
0.500000 0.192516 0.687695 Fe
0.500000 0.307484 0.187695 Fe
0.216527 0.500000 0.500000 Fe
0.283473 0.500000 0.000000 Fe
0.783473 0.500000 0.500000 Fe
0.716527 0.500000 0.000000 Fe
0.626525 0.044819 0.226838 Si
0.873475 0.955181 0.726838 Si
0.873475 0.044819 0.273162 Si
0.626525 0.955181 0.773162 Si
0.373475 0.955181 0.773162 Si
0.126525 0.044819 0.273162 Si
0.126525 0.955181 0.726838 Si
0.373475 0.044819 0.226838 Si
0.128148 0.273682 0.049770 Si
0.871852 0.226318 0.549770 Si
0.871852 0.773682 0.450230 Si
0.128148 0.726318 0.950230 Si
0.871852 0.726318 0.950230 Si
0.128148 0.773682 0.450230 Si
0.128148 0.226318 0.549770 Si
0.871852 0.273682 0.049770 Si
0.126525 0.544819 0.226838 Si
0.373475 0.455181 0.726838 Si
0.373475 0.544819 0.273162 Si
0.126525 0.455181 0.773162 Si
0.873475 0.455181 0.773162 Si
0.626525 0.544819 0.273162 Si
0.626525 0.455181 0.726838 Si
0.873475 0.544819 0.226838 Si
0.628148 0.773682 0.049770 Si
0.371852 0.726318 0.549770 Si
0.371852 0.273682 0.450230 Si
0.628148 0.226318 0.950230 Si
0.371852 0.226318 0.950230 Si
0.628148 0.273682 0.450230 Si
0.628148 0.726318 0.549770 Si
0.371852 0.773682 0.049770 Si | 0.026819 | 127.061966 | 127.30397 | 127.545973 | 179.9605 | 180.659896 | 181.359292 | 0.214686 | [[ 3.06186312e-03 -4.63488185e-04 -7.99513841e-04 0.00000000e+00
0.00000000e+00 5.73978453e-07]
[-4.63488185e-04 3.33715105e-03 -7.10130936e-04 0.00000000e+00
0.00000000e+00 7.66521523e-07]
[-7.99513841e-04 -7.10130936e-04 3.10402672e-03 0.00000000e+00
0.00000000e+00 5.50991202e-07]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 8.03807827e-03
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
7.61479742e-03 0.00000000e+00]
[ 5.73978453e-07 7.66521523e-07 5.50991202e-07 0.00000000e+00
0.00000000e+00 8.39643784e-03]] | [[ 3.67064559e+02 7.47380673e+01 1.11644345e+02 0.00000000e+00
0.00000000e+00 -3.92417050e-02]
[ 7.47380673e+01 3.30208903e+02 9.47948348e+01 0.00000000e+00
0.00000000e+00 -4.14748967e-02]
[ 1.11644345e+02 9.47948348e+01 3.72605674e+02 0.00000000e+00
0.00000000e+00 -4.07370583e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.24407846e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.31323257e+02 0.00000000e+00]
[-3.92417050e-02 -4.14748967e-02 -4.07370583e-02 0.00000000e+00
0.00000000e+00 1.19098134e+02]] | [[ 3.30208903e+02 9.47948348e+01 7.47380673e+01 0.00000000e+00
-4.14748967e-02 0.00000000e+00]
[ 9.47948348e+01 3.72605674e+02 1.11644345e+02 0.00000000e+00
-4.07370583e-02 0.00000000e+00]
[ 7.47380673e+01 1.11644345e+02 3.67064559e+02 0.00000000e+00
-3.92417050e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.31323257e+02
0.00000000e+00 0.00000000e+00]
[-4.14748967e-02 -4.07370583e-02 -3.92417050e-02 0.00000000e+00
1.19098134e+02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.24407846e+02]] |
mp-1725 | CaZn2 | 12 | 74 | 257.139381 | Full Formula (Ca4 Zn8)
Reduced Formula: CaZn2
abc : 4.596490 7.587363 7.373121
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- -------- --------
0 Ca 0.25 0.200166 0.5
1 Ca 0.25 0.299834 0
2 Ca 0.75 0.700166 0
3 Ca 0.75 0.799834 0.5
4 Zn 0.25 0.585843 0.310912
5 Zn 0.25 0.914157 0.189088
6 Zn 0.75 0.085843 0.189088
7 Zn 0.75 0.414157 0.310912
8 Zn 0.75 0.085843 0.810912
9 Zn 0.75 0.414157 0.689088
10 Zn 0.25 0.585843 0.689088
11 Zn 0.25 0.914157 0.810912 | #\#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_CaZn2
_symmetry_space_group_name_H-M Imcm
_cell_length_a 4.59649043
_cell_length_b 7.58736325
_cell_length_c 7.37312094
_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 74
_chemical_formula_structural CaZn2
_chemical_formula_sum 'Ca4 Zn8'
_cell_volume 257.139381262
_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 0.250000 0.200166 0.500000 0 . 1
Ca Ca2 1 0.250000 0.299834 0.000000 0 . 1
Ca Ca3 1 0.750000 0.700166 0.000000 0 . 1
Ca Ca4 1 0.750000 0.799834 0.500000 0 . 1
Zn Zn5 1 0.250000 0.585843 0.310912 0 . 1
Zn Zn6 1 0.250000 0.914157 0.189088 0 . 1
Zn Zn7 1 0.750000 0.085843 0.189088 0 . 1
Zn Zn8 1 0.750000 0.414157 0.310912 0 . 1
Zn Zn9 1 0.750000 0.085843 0.810912 0 . 1
Zn Zn10 1 0.750000 0.414157 0.689088 0 . 1
Zn Zn11 1 0.250000 0.585843 0.689088 0 . 1
Zn Zn12 1 0.250000 0.914157 0.810912 0 . 1
| Ca4 Zn8
1.0
4.596490 0.000000 0.000000
0.000000 7.587363 0.000000
0.000000 0.000000 7.373121
Ca Zn
4 8
direct
0.250000 0.200166 0.500000 Ca
0.250000 0.299834 0.000000 Ca
0.750000 0.700166 0.000000 Ca
0.750000 0.799834 0.500000 Ca
0.250000 0.585843 0.310912 Zn
0.250000 0.914157 0.189088 Zn
0.750000 0.085843 0.189088 Zn
0.750000 0.414157 0.310912 Zn
0.750000 0.085843 0.810912 Zn
0.750000 0.414157 0.689088 Zn
0.250000 0.585843 0.689088 Zn
0.250000 0.914157 0.810912 Zn | 0.489353 | 23.036611 | 24.144585 | 25.25256 | 44.318665 | 44.504586 | 44.690507 | 0.270283 | [[ 1.40075184e-02 -5.76251856e-03 -8.20085757e-05 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[-5.76251856e-03 1.94490319e-02 -5.46720711e-03 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[-8.20085757e-05 -5.46720711e-03 1.17307749e-02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 3.48976599e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
6.15466316e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 4.52694433e-02]] | [[ 83.2222087 28.563413 13.89396961 0. 0.
0. ]
[ 28.563413 68.97158166 32.34435669 0. 0.
0. ]
[ 13.89396961 32.34435669 100.41729847 0. 0.
0. ]
[ 0. 0. 0. 28.65521651 0.
0. ]
[ 0. 0. 0. 0. 16.24784288
0. ]
[ 0. 0. 0. 0. 0.
22.08995579]] | [[100.41729847 32.34435669 13.89396961 0. 0.
0. ]
[ 32.34435669 68.97158166 28.563413 0. 0.
0. ]
[ 13.89396961 28.563413 83.2222087 0. 0.
0. ]
[ 0. 0. 0. 22.08995579 0.
0. ]
[ 0. 0. 0. 0. 16.24784288
0. ]
[ 0. 0. 0. 0. 0.
28.65521651]] |
mp-173 | MnAl6 | 28 | 63 | 429.691904 | Full Formula (Mn4 Al24)
Reduced Formula: MnAl6
abc : 7.534245 6.461671 8.826175
angles: 90.000000 90.000000 90.000000
Sites (28)
# SP a b c
--- ---- -------- -------- --------
0 Mn 0 0.543103 0.75
1 Mn 0 0.456897 0.25
2 Mn 0.5 0.043103 0.75
3 Mn 0.5 0.956897 0.25
4 Al 0.817549 0.213882 0.75
5 Al 0.182451 0.786118 0.25
6 Al 0.326637 0 0
7 Al 0.673363 0 0.5
8 Al 0.673363 0 0
9 Al 0.326637 0 0.5
10 Al 0 0.140355 0.100403
11 Al 0 0.859645 0.600403
12 Al 0 0.140355 0.399597
13 Al 0 0.859645 0.899597
14 Al 0.817549 0.786118 0.25
15 Al 0.182451 0.213882 0.75
16 Al 0.317549 0.713882 0.75
17 Al 0.682451 0.286118 0.25
18 Al 0.826637 0.5 0
19 Al 0.173363 0.5 0.5
20 Al 0.173363 0.5 0
21 Al 0.826637 0.5 0.5
22 Al 0.5 0.640355 0.100403
23 Al 0.5 0.359645 0.600403
24 Al 0.5 0.640355 0.399597
25 Al 0.5 0.359645 0.899597
26 Al 0.317549 0.286118 0.25
27 Al 0.682451 0.713882 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_MnAl6
_symmetry_space_group_name_H-M Ccmm
_cell_length_a 7.53424516
_cell_length_b 6.46167146
_cell_length_c 8.82617534
_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 MnAl6
_chemical_formula_sum 'Mn4 Al24'
_cell_volume 429.691904383
_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
Mn Mn1 1 0.000000 0.543103 0.750000 0 . 1
Mn Mn2 1 0.000000 0.456897 0.250000 0 . 1
Mn Mn3 1 0.500000 0.043103 0.750000 0 . 1
Mn Mn4 1 0.500000 0.956897 0.250000 0 . 1
Al Al5 1 0.817549 0.213882 0.750000 0 . 1
Al Al6 1 0.182451 0.786118 0.250000 0 . 1
Al Al7 1 0.326637 0.000000 0.000000 0 . 1
Al Al8 1 0.673363 0.000000 0.500000 0 . 1
Al Al9 1 0.673363 0.000000 0.000000 0 . 1
Al Al10 1 0.326637 0.000000 0.500000 0 . 1
Al Al11 1 0.000000 0.140355 0.100403 0 . 1
Al Al12 1 0.000000 0.859645 0.600403 0 . 1
Al Al13 1 0.000000 0.140355 0.399597 0 . 1
Al Al14 1 0.000000 0.859645 0.899597 0 . 1
Al Al15 1 0.817549 0.786118 0.250000 0 . 1
Al Al16 1 0.182451 0.213882 0.750000 0 . 1
Al Al17 1 0.317549 0.713882 0.750000 0 . 1
Al Al18 1 0.682451 0.286118 0.250000 0 . 1
Al Al19 1 0.826637 0.500000 0.000000 0 . 1
Al Al20 1 0.173363 0.500000 0.500000 0 . 1
Al Al21 1 0.173363 0.500000 0.000000 0 . 1
Al Al22 1 0.826637 0.500000 0.500000 0 . 1
Al Al23 1 0.500000 0.640355 0.100403 0 . 1
Al Al24 1 0.500000 0.359645 0.600403 0 . 1
Al Al25 1 0.500000 0.640355 0.399597 0 . 1
Al Al26 1 0.500000 0.359645 0.899597 0 . 1
Al Al27 1 0.317549 0.286118 0.250000 0 . 1
Al Al28 1 0.682451 0.713882 0.750000 0 . 1
| Mn4 Al24
1.0
7.534245 0.000000 0.000000
0.000000 6.461671 0.000000
0.000000 0.000000 8.826175
Mn Al
4 24
direct
0.000000 0.543103 0.750000 Mn
0.000000 0.456897 0.250000 Mn
0.500000 0.043103 0.750000 Mn
0.500000 0.956897 0.250000 Mn
0.817549 0.213882 0.750000 Al
0.182451 0.786118 0.250000 Al
0.326637 0.000000 0.000000 Al
0.673363 0.000000 0.500000 Al
0.673363 0.000000 0.000000 Al
0.326637 0.000000 0.500000 Al
0.000000 0.140355 0.100403 Al
0.000000 0.859645 0.600403 Al
0.000000 0.140355 0.399597 Al
0.000000 0.859645 0.899597 Al
0.817549 0.786118 0.250000 Al
0.182451 0.213882 0.750000 Al
0.317549 0.713882 0.750000 Al
0.682451 0.286118 0.250000 Al
0.826637 0.500000 0.000000 Al
0.173363 0.500000 0.500000 Al
0.173363 0.500000 0.000000 Al
0.826637 0.500000 0.500000 Al
0.500000 0.640355 0.100403 Al
0.500000 0.359645 0.600403 Al
0.500000 0.640355 0.399597 Al
0.500000 0.359645 0.899597 Al
0.317549 0.286118 0.250000 Al
0.682451 0.713882 0.750000 Al | 0.206426 | 66.008497 | 67.360027 | 68.711558 | 103.711274 | 103.798145 | 103.885015 | 0.233231 | [[ 0.00463893 -0.00118161 -0.00045508 0. 0. 0. ]
[-0.00118161 0.0070041 -0.00234613 0. 0. 0. ]
[-0.00045508 -0.00234613 0.00596475 0. 0. 0. ]
[ 0. 0. 0. 0.01355459 0. 0. ]
[ 0. 0. 0. 0. 0.01463716 0. ]
[ 0. 0. 0. 0. 0. 0.0187686 ]] | [[232.56924787 52.03422474 38.21040672 0. 0.
0. ]
[ 52.03422474 176.08065159 73.22810833 0. 0.
0. ]
[ 38.21040672 73.22810833 199.36975435 0. 0.
0. ]
[ 0. 0. 0. 73.77576752 0.
0. ]
[ 0. 0. 0. 0. 68.31924894
0. ]
[ 0. 0. 0. 0. 0.
53.28046825]] | [[232.56924787 38.21040672 52.03422474 0. 0.
0. ]
[ 38.21040672 199.36975435 73.22810833 0. 0.
0. ]
[ 52.03422474 73.22810833 176.08065159 0. 0.
0. ]
[ 0. 0. 0. 73.77576752 0.
0. ]
[ 0. 0. 0. 0. 53.28046825
0. ]
[ 0. 0. 0. 0. 0.
68.31924894]] |
mp-17413 | Ti3Rh5 | 16 | 55 | 236.037603 | Full Formula (Ti6 Rh10)
Reduced Formula: Ti3Rh5
abc : 4.130426 5.426204 10.531499
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- --- -------- --------
0 Ti 0 0 0
1 Ti 0 0.5 0.5
2 Ti 0.5 0.339526 0.143715
3 Ti 0.5 0.660474 0.856285
4 Ti 0.5 0.839526 0.356285
5 Ti 0.5 0.160474 0.643715
6 Rh 0 0 0.5
7 Rh 0 0.5 0
8 Rh 0 0.103214 0.235887
9 Rh 0 0.896786 0.764113
10 Rh 0 0.603214 0.264113
11 Rh 0 0.396786 0.735887
12 Rh 0.5 0.31324 0.392972
13 Rh 0.5 0.68676 0.607028
14 Rh 0.5 0.81324 0.107028
15 Rh 0.5 0.18676 0.892972 | #\#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_Ti3Rh5
_symmetry_space_group_name_H-M Pmcb
_cell_length_a 4.13042648
_cell_length_b 5.42620399
_cell_length_c 10.5314988
_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 55
_chemical_formula_structural Ti3Rh5
_chemical_formula_sum 'Ti6 Rh10'
_cell_volume 236.037602794
_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 0.000000 0.000000 0.000000 0 . 1
Ti Ti2 1 0.000000 0.500000 0.500000 0 . 1
Ti Ti3 1 0.500000 0.339526 0.143715 0 . 1
Ti Ti4 1 0.500000 0.660474 0.856285 0 . 1
Ti Ti5 1 0.500000 0.839526 0.356285 0 . 1
Ti Ti6 1 0.500000 0.160474 0.643715 0 . 1
Rh Rh7 1 0.000000 0.000000 0.500000 0 . 1
Rh Rh8 1 0.000000 0.500000 0.000000 0 . 1
Rh Rh9 1 0.000000 0.103214 0.235887 0 . 1
Rh Rh10 1 0.000000 0.896786 0.764113 0 . 1
Rh Rh11 1 0.000000 0.603214 0.264113 0 . 1
Rh Rh12 1 0.000000 0.396786 0.735887 0 . 1
Rh Rh13 1 0.500000 0.313240 0.392972 0 . 1
Rh Rh14 1 0.500000 0.686760 0.607028 0 . 1
Rh Rh15 1 0.500000 0.813240 0.107028 0 . 1
Rh Rh16 1 0.500000 0.186760 0.892972 0 . 1
| Ti6 Rh10
1.0
4.130426 0.000000 0.000000
0.000000 5.426204 0.000000
0.000000 0.000000 10.531499
Ti Rh
6 10
direct
0.000000 0.000000 0.000000 Ti
0.000000 0.500000 0.500000 Ti
0.500000 0.339526 0.143715 Ti
0.500000 0.660474 0.856285 Ti
0.500000 0.839526 0.356285 Ti
0.500000 0.160474 0.643715 Ti
0.000000 0.000000 0.500000 Rh
0.000000 0.500000 0.000000 Rh
0.000000 0.103214 0.235887 Rh
0.000000 0.896786 0.764113 Rh
0.000000 0.603214 0.264113 Rh
0.000000 0.396786 0.735887 Rh
0.500000 0.313240 0.392972 Rh
0.500000 0.686760 0.607028 Rh
0.500000 0.813240 0.107028 Rh
0.500000 0.186760 0.892972 Rh | 0.528601 | 67.512249 | 71.074685 | 74.637122 | 205.029457 | 205.124626 | 205.219795 | 0.34469 | [[ 0.00448116 -0.0004763 -0.00241653 0. 0. 0. ]
[-0.0004763 0.00514328 -0.00316835 0. 0. 0. ]
[-0.00241653 -0.00316835 0.00737526 0. 0. 0. ]
[ 0. 0. 0. 0.01113836 0. 0. ]
[ 0. 0. 0. 0. 0.01099393 0. ]
[ 0. 0. 0. 0. 0. 0.0211805 ]] | [[324.36021875 129.87659165 162.0716876 0. 0.
0. ]
[129.87659165 316.40135445 178.47786177 0. 0.
0. ]
[162.0716876 178.47786177 265.36430155 0. 0.
0. ]
[ 0. 0. 0. 89.7798424 0.
0. ]
[ 0. 0. 0. 0. 90.95927779
0. ]
[ 0. 0. 0. 0. 0.
47.21324272]] | [[265.36430155 162.0716876 178.47786177 0. 0.
0. ]
[162.0716876 324.36021875 129.87659165 0. 0.
0. ]
[178.47786177 129.87659165 316.40135445 0. 0.
0. ]
[ 0. 0. 0. 47.21324272 0.
0. ]
[ 0. 0. 0. 0. 89.7798424
0. ]
[ 0. 0. 0. 0. 0.
90.95927779]] |
mp-1749 | CaAl4 | 10 | 139 | 212.422318 | Full Formula (Ca2 Al8)
Reduced Formula: CaAl4
abc : 4.348720 4.348720 11.232520
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 Al 0.5 0 0.75
3 Al 0.5 0.5 0.886352
4 Al 0.5 0.5 0.113648
5 Al 0 0.5 0.75
6 Al 0 0.5 0.25
7 Al 0 0 0.386352
8 Al 0 0 0.613648
9 Al 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_CaAl4
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 4.34872033
_cell_length_b 4.34872033
_cell_length_c 11.23251961
_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 CaAl4
_chemical_formula_sum 'Ca2 Al8'
_cell_volume 212.422317624
_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
Al Al3 1 0.500000 0.000000 0.750000 0 . 1
Al Al4 1 0.500000 0.500000 0.886352 0 . 1
Al Al5 1 0.500000 0.500000 0.113648 0 . 1
Al Al6 1 0.000000 0.500000 0.750000 0 . 1
Al Al7 1 0.000000 0.500000 0.250000 0 . 1
Al Al8 1 0.000000 0.000000 0.386352 0 . 1
Al Al9 1 0.000000 0.000000 0.613648 0 . 1
Al Al10 1 0.500000 0.000000 0.250000 0 . 1
| Ca2 Al8
1.0
4.348720 0.000000 0.000000
0.000000 4.348720 0.000000
0.000000 0.000000 11.232520
Ca Al
2 8
direct
0.000000 0.000000 0.000000 Ca
0.500000 0.500000 0.500000 Ca
0.500000 0.000000 0.750000 Al
0.500000 0.500000 0.886352 Al
0.500000 0.500000 0.113648 Al
0.000000 0.500000 0.750000 Al
0.000000 0.500000 0.250000 Al
0.000000 0.000000 0.386352 Al
0.000000 0.000000 0.613648 Al
0.500000 0.000000 0.250000 Al | 0.323813 | 27.036676 | 27.83855 | 28.640424 | 56.158036 | 56.922506 | 57.686976 | 0.289745 | [[ 0.0151551 -0.00603517 -0.00222669 0. 0. 0. ]
[-0.00603517 0.0151551 -0.00222669 0. 0. 0. ]
[-0.00222669 -0.00222669 0.00847379 0. 0. 0. ]
[ 0. 0. 0. 0.04059366 0. 0. ]
[ 0. 0. 0. 0. 0.04059384 0. ]
[ 0. 0. 0. 0. 0. 0.03804976]] | [[ 86.49119749 39.29973752 33.05458244 0. 0.
0. ]
[ 39.29973752 86.4912071 33.05453275 0. 0.
0. ]
[ 33.05458244 33.05453275 135.3826707 0. 0.
0. ]
[ 0. 0. 0. 24.63439169 0.
0. ]
[ 0. 0. 0. 0. 24.63428208
0. ]
[ 0. 0. 0. 0. 0.
26.28137358]] | [[ 86.49119749 39.29973752 33.05458244 0. 0.
0. ]
[ 39.29973752 86.4912071 33.05453275 0. 0.
0. ]
[ 33.05458244 33.05453275 135.3826707 0. 0.
0. ]
[ 0. 0. 0. 24.63439169 0.
0. ]
[ 0. 0. 0. 0. 24.63428208
0. ]
[ 0. 0. 0. 0. 0.
26.28137358]] |
mp-1755 | ZnAu3 | 32 | 64 | 553.201445 | Full Formula (Zn8 Au24)
Reduced Formula: ZnAu3
abc : 16.856039 5.739322 5.718304
angles: 90.000000 90.000000 90.000000
Sites (32)
# SP a b c
--- ---- -------- -------- --------
0 Zn 0.136183 0.5 0
1 Zn 0.863817 0.5 0
2 Zn 0.136183 0 0.5
3 Zn 0.863817 0 0.5
4 Zn 0.636183 0 0
5 Zn 0.363817 0 0
6 Zn 0.636183 0.5 0.5
7 Zn 0.363817 0.5 0.5
8 Au 0 0.318211 0.182074
9 Au 0 0.818211 0.317926
10 Au 0 0.181789 0.682074
11 Au 0.880846 0.5 0.5
12 Au 0.75 0.752381 0.75
13 Au 0.880846 0 0
14 Au 0.75 0.747619 0.25
15 Au 0 0.681789 0.817926
16 Au 0.119154 0.5 0.5
17 Au 0.119154 0 0
18 Au 0.75 0.247619 0.25
19 Au 0.75 0.252381 0.75
20 Au 0.5 0.818211 0.182074
21 Au 0.5 0.318211 0.317926
22 Au 0.5 0.681789 0.682074
23 Au 0.380846 0 0.5
24 Au 0.25 0.252381 0.75
25 Au 0.380846 0.5 0
26 Au 0.25 0.247619 0.25
27 Au 0.5 0.181789 0.817926
28 Au 0.619154 0 0.5
29 Au 0.619154 0.5 0
30 Au 0.25 0.747619 0.25
31 Au 0.25 0.752381 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_ZnAu3
_symmetry_space_group_name_H-M Ccme
_cell_length_a 16.85603934
_cell_length_b 5.73932157
_cell_length_c 5.71830362
_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 64
_chemical_formula_structural ZnAu3
_chemical_formula_sum 'Zn8 Au24'
_cell_volume 553.201444981
_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
Zn Zn1 1 0.136183 0.500000 0.000000 0 . 1
Zn Zn2 1 0.863817 0.500000 0.000000 0 . 1
Zn Zn3 1 0.136183 0.000000 0.500000 0 . 1
Zn Zn4 1 0.863817 0.000000 0.500000 0 . 1
Zn Zn5 1 0.636183 0.000000 0.000000 0 . 1
Zn Zn6 1 0.363817 0.000000 0.000000 0 . 1
Zn Zn7 1 0.636183 0.500000 0.500000 0 . 1
Zn Zn8 1 0.363817 0.500000 0.500000 0 . 1
Au Au9 1 0.000000 0.318211 0.182074 0 . 1
Au Au10 1 0.000000 0.818211 0.317926 0 . 1
Au Au11 1 0.000000 0.181789 0.682074 0 . 1
Au Au12 1 0.880846 0.500000 0.500000 0 . 1
Au Au13 1 0.750000 0.752381 0.750000 0 . 1
Au Au14 1 0.880846 0.000000 0.000000 0 . 1
Au Au15 1 0.750000 0.747619 0.250000 0 . 1
Au Au16 1 0.000000 0.681789 0.817926 0 . 1
Au Au17 1 0.119154 0.500000 0.500000 0 . 1
Au Au18 1 0.119154 0.000000 0.000000 0 . 1
Au Au19 1 0.750000 0.247619 0.250000 0 . 1
Au Au20 1 0.750000 0.252381 0.750000 0 . 1
Au Au21 1 0.500000 0.818211 0.182074 0 . 1
Au Au22 1 0.500000 0.318211 0.317926 0 . 1
Au Au23 1 0.500000 0.681789 0.682074 0 . 1
Au Au24 1 0.380846 0.000000 0.500000 0 . 1
Au Au25 1 0.250000 0.252381 0.750000 0 . 1
Au Au26 1 0.380846 0.500000 0.000000 0 . 1
Au Au27 1 0.250000 0.247619 0.250000 0 . 1
Au Au28 1 0.500000 0.181789 0.817926 0 . 1
Au Au29 1 0.619154 0.000000 0.500000 0 . 1
Au Au30 1 0.619154 0.500000 0.000000 0 . 1
Au Au31 1 0.250000 0.747619 0.250000 0 . 1
Au Au32 1 0.250000 0.752381 0.750000 0 . 1
| Zn8 Au24
1.0
16.856039 0.000000 0.000000
0.000000 5.739322 0.000000
0.000000 0.000000 5.718304
Zn Au
8 24
direct
0.136183 0.500000 0.000000 Zn
0.863817 0.500000 0.000000 Zn
0.136183 0.000000 0.500000 Zn
0.863817 0.000000 0.500000 Zn
0.636183 0.000000 0.000000 Zn
0.363817 0.000000 0.000000 Zn
0.636183 0.500000 0.500000 Zn
0.363817 0.500000 0.500000 Zn
0.000000 0.318211 0.182074 Au
0.000000 0.818211 0.317926 Au
0.000000 0.181789 0.682074 Au
0.880846 0.500000 0.500000 Au
0.750000 0.752381 0.750000 Au
0.880846 0.000000 0.000000 Au
0.750000 0.747619 0.250000 Au
0.000000 0.681789 0.817926 Au
0.119154 0.500000 0.500000 Au
0.119154 0.000000 0.000000 Au
0.750000 0.247619 0.250000 Au
0.750000 0.252381 0.750000 Au
0.500000 0.818211 0.182074 Au
0.500000 0.318211 0.317926 Au
0.500000 0.681789 0.682074 Au
0.380846 0.000000 0.500000 Au
0.250000 0.252381 0.750000 Au
0.380846 0.500000 0.000000 Au
0.250000 0.247619 0.250000 Au
0.500000 0.181789 0.817926 Au
0.619154 0.000000 0.500000 Au
0.619154 0.500000 0.000000 Au
0.250000 0.747619 0.250000 Au
0.250000 0.752381 0.750000 Au | 0.389715 | 28.010388 | 29.081208 | 30.152028 | 124.16204 | 124.622772 | 125.083504 | 0.391744 | [[ 0.01743674 -0.0072012 -0.00688278 0. 0. 0. ]
[-0.0072012 0.0146841 -0.00570428 0. 0. 0. ]
[-0.00688278 -0.00570428 0.01550968 0. 0. 0. ]
[ 0. 0. 0. 0.0252262 0. 0. ]
[ 0. 0. 0. 0. 0.03855356 0. ]
[ 0. 0. 0. 0. 0. 0.02483375]] | [[145.85106495 112.78378598 106.20536266 0. 0.
0. ]
[112.78378598 166.66605609 111.34827106 0. 0.
0. ]
[106.20536266 111.34827106 152.5595768 0. 0.
0. ]
[ 0. 0. 0. 39.64132716 0.
0. ]
[ 0. 0. 0. 0. 25.93793869
0. ]
[ 0. 0. 0. 0. 0.
40.26778332]] | [[166.66605609 112.78378598 111.34827106 0. 0.
0. ]
[112.78378598 145.85106495 106.20536266 0. 0.
0. ]
[111.34827106 106.20536266 152.5595768 0. 0.
0. ]
[ 0. 0. 0. 25.93793869 0.
0. ]
[ 0. 0. 0. 0. 39.64132716
0. ]
[ 0. 0. 0. 0. 0.
40.26778332]] |
mp-17639 | Y2Zn17 | 19 | 166 | 307.337914 | Full Formula (Y2 Zn17)
Reduced Formula: Y2Zn17
abc : 6.798260 6.798259 6.798260
angles: 82.803678 82.803668 82.803678
Sites (19)
# SP a b c
--- ---- -------- -------- --------
0 Y 0.334676 0.334676 0.334676
1 Y 0.665324 0.665324 0.665324
2 Zn 0.647874 0.647874 0.161787
3 Zn 0.161787 0.647874 0.647874
4 Zn 0.900243 0.900243 0.900243
5 Zn 0.099757 0.099757 0.099757
6 Zn 0 0 0.5
7 Zn 0 0.5 0
8 Zn 0.5 0 0
9 Zn 0.702912 0.297088 1
10 Zn 0.297088 0 0.702912
11 Zn 0 0.702912 0.297088
12 Zn 0.297088 0.702912 0
13 Zn 0.702912 0 0.297088
14 Zn 1 0.297088 0.702912
15 Zn 0.838213 0.352126 0.352126
16 Zn 0.352126 0.352126 0.838213
17 Zn 0.352126 0.838213 0.352126
18 Zn 0.647874 0.161787 0.647874 | #\#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_Y2Zn17
_symmetry_space_group_name_H-M R-3m
_cell_length_a 6.798259898
_cell_length_b 6.79825943797
_cell_length_c 6.798259898
_cell_angle_alpha 82.8036765756
_cell_angle_beta 82.8036751502
_cell_angle_gamma 82.8036765756
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 166
_chemical_formula_structural Y2Zn17
_chemical_formula_sum 'Y2 Zn17'
_cell_volume 307.337914358
_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 0.334676 0.334676 0.334676 0 . 1
Y Y2 1 0.665324 0.665324 0.665324 0 . 1
Zn Zn3 1 0.647874 0.647874 0.161787 0 . 1
Zn Zn4 1 0.161787 0.647874 0.647874 0 . 1
Zn Zn5 1 0.900243 0.900243 0.900243 0 . 1
Zn Zn6 1 0.099757 0.099757 0.099757 0 . 1
Zn Zn7 1 0.000000 0.000000 0.500000 0 . 1
Zn Zn8 1 0.000000 0.500000 0.000000 0 . 1
Zn Zn9 1 0.500000 0.000000 0.000000 0 . 1
Zn Zn10 1 0.702912 0.297088 1.000000 0 . 1
Zn Zn11 1 0.297088 0.000000 0.702912 0 . 1
Zn Zn12 1 0.000000 0.702912 0.297088 0 . 1
Zn Zn13 1 0.297088 0.702912 0.000000 0 . 1
Zn Zn14 1 0.702912 0.000000 0.297088 0 . 1
Zn Zn15 1 1.000000 0.297088 0.702912 0 . 1
Zn Zn16 1 0.838213 0.352126 0.352126 0 . 1
Zn Zn17 1 0.352126 0.352126 0.838213 0 . 1
Zn Zn18 1 0.352126 0.838213 0.352126 0 . 1
Zn Zn19 1 0.647874 0.161787 0.647874 0 . 1
| Y2 Zn17
1.0
4.495933 -2.595729 4.389204
0.000000 5.191456 4.389204
-4.495933 -2.595729 4.389204
Y Zn
2 17
direct
0.334676 0.334676 0.334676 Y
0.665324 0.665324 0.665324 Y
0.647874 0.647874 0.161787 Zn
0.161787 0.647874 0.647874 Zn
0.900243 0.900243 0.900243 Zn
0.099757 0.099757 0.099757 Zn
0.000000 0.000000 0.500000 Zn
0.000000 0.500000 0.000000 Zn
0.500000 0.000000 0.000000 Zn
0.702912 0.297088 1.000000 Zn
0.297088 0.000000 0.702912 Zn
0.000000 0.702912 0.297088 Zn
0.297088 0.702912 0.000000 Zn
0.702912 0.000000 0.297088 Zn
1.000000 0.297088 0.702912 Zn
0.838213 0.352126 0.352126 Zn
0.352126 0.352126 0.838213 Zn
0.352126 0.838213 0.352126 Zn
0.647874 0.161787 0.647874 Zn | 0.051021 | 50.927243 | 51.187001 | 51.446759 | 80.309297 | 80.309925 | 80.310552 | 0.237158 | [[ 7.82723241e-03 -2.27335343e-03 -1.42499687e-03 7.65011938e-04
8.00895570e-07 -7.62741700e-07]
[-2.27335343e-03 7.83489086e-03 -1.42171836e-03 -7.72033014e-04
6.37071806e-06 -3.26810312e-07]
[-1.42499687e-03 -1.42171836e-03 7.02987244e-03 6.11109342e-06
-7.84405378e-06 3.45943124e-06]
[ 7.65011938e-04 -7.72033014e-04 6.11109342e-06 2.01720671e-02
3.27374165e-05 2.55462721e-06]
[ 8.00895570e-07 6.37071806e-06 -7.84405378e-06 3.27374165e-05
2.02874693e-02 1.58091433e-03]
[-7.62741700e-07 -3.26810312e-07 3.45943124e-06 2.55462721e-06
1.58091433e-03 2.06369900e-02]] | [[ 1.50233043e+02 5.06031398e+01 4.06903665e+01 -3.77311055e+00
0.00000000e+00 0.00000000e+00]
[ 5.06031398e+01 1.50060425e+02 4.06023545e+01 3.81184372e+00
-3.95723760e-02 3.00528092e-09]
[ 4.06903665e+01 4.06023545e+01 1.58709775e+02 -3.73630043e-02
4.92679355e-02 -2.82276137e-02]
[-3.77311055e+00 3.81184372e+00 -3.73630043e-02 4.98626262e+01
-8.15246567e-02 8.33501661e-09]
[ 0.00000000e+00 -3.95723760e-02 4.92679355e-02 -8.15246567e-02
4.95876900e+01 -3.79870634e+00]
[ 0.00000000e+00 3.00528092e-09 -2.82276137e-02 8.33501661e-09
-3.79870634e+00 4.87476870e+01]] | [[ 1.50233043e+02 5.06031392e+01 4.06903671e+01 3.77311130e+00
0.00000000e+00 0.00000000e+00]
[ 5.06031392e+01 1.50060427e+02 4.06023539e+01 -3.81184298e+00
3.95723883e-02 0.00000000e+00]
[ 4.06903671e+01 4.06023539e+01 1.58709775e+02 3.73616083e-02
-4.92679500e-02 -2.82276100e-02]
[ 3.77311130e+00 -3.81184298e+00 3.73616083e-02 4.98626256e+01
-8.15246500e-02 0.00000000e+00]
[ 0.00000000e+00 3.95723883e-02 -4.92679500e-02 -8.15246500e-02
4.95876906e+01 3.79870628e+00]
[ 0.00000000e+00 0.00000000e+00 -2.82276100e-02 0.00000000e+00
3.79870628e+00 4.87476864e+01]] |
mp-1769 | SbPd | 4 | 194 | 84.59579 | Full Formula (Sb2 Pd2)
Reduced Formula: SbPd
abc : 4.143641 4.143641 5.689235
angles: 90.000000 90.000000 120.000009
Sites (4)
# SP a b c
--- ---- -------- -------- ----
0 Sb 0.333333 0.666667 0.75
1 Sb 0.666667 0.333333 0.25
2 Pd 0 0 0
3 Pd 0 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_SbPd
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 4.14364127
_cell_length_b 4.1436411428
_cell_length_c 5.68923451
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000000936
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural SbPd
_chemical_formula_sum 'Sb2 Pd2'
_cell_volume 84.5957898836
_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
Sb Sb1 1 0.333333 0.666667 0.750000 0 . 1
Sb Sb2 1 0.666667 0.333333 0.250000 0 . 1
Pd Pd3 1 0.000000 0.000000 0.000000 0 . 1
Pd Pd4 1 0.000000 0.000000 0.500000 0 . 1
| Sb2 Pd2
1.0
4.143641 0.000000 0.000000
-2.071821 3.588498 0.000000
0.000000 0.000000 5.689235
Sb Pd
2 2
direct
0.333333 0.666667 0.750000 Sb
0.666667 0.333333 0.250000 Sb
0.000000 0.000000 0.000000 Pd
0.000000 0.000000 0.500000 Pd | 0.797641 | 27.288618 | 29.463887 | 31.639156 | 103.935093 | 103.961413 | 103.987732 | 0.370526 | [[ 1.61043940e-02 -1.03141572e-02 -2.54867867e-03 0.00000000e+00
0.00000000e+00 -3.99078842e-05]
[-1.03141572e-02 1.60958055e-02 -2.77821244e-03 0.00000000e+00
0.00000000e+00 1.16746857e-04]
[-2.54867867e-03 -2.77821244e-03 8.70328650e-03 0.00000000e+00
0.00000000e+00 -4.71033699e-05]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 2.59971197e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.59243131e-02 0.00000000e+00]
[-3.99078842e-05 1.16746857e-04 -4.71033699e-05 0.00000000e+00
0.00000000e+00 5.59124305e-02]] | [[ 1.38574130e+02 1.01388975e+02 7.29447000e+01 0.00000000e+00
0.00000000e+00 -5.13428350e-02]
[ 1.01388975e+02 1.39933644e+02 7.43587959e+01 0.00000000e+00
0.00000000e+00 -1.57175133e-01]
[ 7.29447000e+01 7.43587959e+01 1.59996872e+02 0.00000000e+00
0.00000000e+00 3.15905567e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 3.84657997e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
3.85738282e+01 0.00000000e+00]
[-5.13428350e-02 -1.57175133e-01 3.15905567e-02 0.00000000e+00
0.00000000e+00 1.78854287e+01]] | [[ 1.38574130e+02 1.01388975e+02 7.29447000e+01 0.00000000e+00
0.00000000e+00 -5.13428350e-02]
[ 1.01388975e+02 1.39933644e+02 7.43587959e+01 0.00000000e+00
0.00000000e+00 -1.57175133e-01]
[ 7.29447000e+01 7.43587959e+01 1.59996872e+02 0.00000000e+00
0.00000000e+00 3.15905567e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 3.84657997e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
3.85738282e+01 0.00000000e+00]
[-5.13428350e-02 -1.57175133e-01 3.15905567e-02 0.00000000e+00
0.00000000e+00 1.78854287e+01]] |
mp-17695 | Sc5Sn3 | 16 | 193 | 378.198361 | Full Formula (Sc10 Sn6)
Reduced Formula: Sc5Sn3
abc : 8.460140 8.460140 6.101463
angles: 90.000000 90.000000 120.000001
Sites (16)
# SP a b c
--- ---- -------- -------- ----
0 Sc 0.333333 0.666667 0.5
1 Sc 0.666667 0.333333 0
2 Sc 0.666667 0.333333 0.5
3 Sc 0.333333 0.666667 0
4 Sc 0.763906 0 0.75
5 Sc 0.763906 0.763906 0.25
6 Sc 0.236094 0 0.25
7 Sc 0.236094 0.236094 0.75
8 Sc 0 0.763906 0.75
9 Sc 0 0.236094 0.25
10 Sn 0.394709 0 0.75
11 Sn 0.394709 0.394709 0.25
12 Sn 0 0.605291 0.25
13 Sn 0 0.394709 0.75
14 Sn 0.605291 0.605291 0.75
15 Sn 0.605291 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_Sc5Sn3
_symmetry_space_group_name_H-M 'P6_3/mcm'
_cell_length_a 8.4601398
_cell_length_b 8.460139552
_cell_length_c 6.10146252
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.00000097
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 193
_chemical_formula_structural Sc5Sn3
_chemical_formula_sum 'Sc10 Sn6'
_cell_volume 378.198360466
_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 0.333333 0.666667 0.500000 0 . 1
Sc Sc2 1 0.666667 0.333333 0.000000 0 . 1
Sc Sc3 1 0.666667 0.333333 0.500000 0 . 1
Sc Sc4 1 0.333333 0.666667 0.000000 0 . 1
Sc Sc5 1 0.763906 0.000000 0.750000 0 . 1
Sc Sc6 1 0.763906 0.763906 0.250000 0 . 1
Sc Sc7 1 0.236094 0.000000 0.250000 0 . 1
Sc Sc8 1 0.236094 0.236094 0.750000 0 . 1
Sc Sc9 1 0.000000 0.763906 0.750000 0 . 1
Sc Sc10 1 0.000000 0.236094 0.250000 0 . 1
Sn Sn11 1 0.394709 0.000000 0.750000 0 . 1
Sn Sn12 1 0.394709 0.394709 0.250000 0 . 1
Sn Sn13 1 0.000000 0.605291 0.250000 0 . 1
Sn Sn14 1 0.000000 0.394709 0.750000 0 . 1
Sn Sn15 1 0.605291 0.605291 0.750000 0 . 1
Sn Sn16 1 0.605291 0.000000 0.250000 0 . 1
| Sc10 Sn6
1.0
8.460140 0.000000 0.000000
-4.230070 7.326696 0.000000
0.000000 0.000000 6.101463
Sc Sn
10 6
direct
0.333333 0.666667 0.500000 Sc
0.666667 0.333333 0.000000 Sc
0.666667 0.333333 0.500000 Sc
0.333333 0.666667 0.000000 Sc
0.763906 0.000000 0.750000 Sc
0.763906 0.763906 0.250000 Sc
0.236094 0.000000 0.250000 Sc
0.236094 0.236094 0.750000 Sc
0.000000 0.763906 0.750000 Sc
0.000000 0.236094 0.250000 Sc
0.394709 0.000000 0.750000 Sn
0.394709 0.394709 0.250000 Sn
0.000000 0.605291 0.250000 Sn
0.000000 0.394709 0.750000 Sn
0.605291 0.605291 0.750000 Sn
0.605291 0.000000 0.250000 Sn | 0.051654 | 50.618669 | 50.777669 | 50.936669 | 71.29091 | 72.012459 | 72.734009 | 0.214534 | [[ 7.48872253e-03 -2.18844618e-03 -1.28960136e-03 0.00000000e+00
0.00000000e+00 1.40681106e-06]
[-2.18844618e-03 7.51617885e-03 -1.29376048e-03 0.00000000e+00
0.00000000e+00 1.41134819e-06]
[-1.28960136e-03 -1.29376048e-03 8.56574845e-03 0.00000000e+00
0.00000000e+00 -9.34427492e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 2.06930189e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.06865241e-02 0.00000000e+00]
[ 1.40681106e-06 1.41134819e-06 -9.34427492e-06 0.00000000e+00
0.00000000e+00 1.96082989e-02]] | [[1.53404204e+02 4.99396721e+01 3.06383320e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[4.99396721e+01 1.52855151e+02 3.06056410e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[3.06383320e+01 3.06056410e+01 1.25979432e+02 0.00000000e+00
0.00000000e+00 5.56340400e-02]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 4.83254766e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
4.83406490e+01 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 5.56340400e-02 0.00000000e+00
0.00000000e+00 5.09988411e+01]] | [[1.53404204e+02 4.99396721e+01 3.06383320e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[4.99396721e+01 1.52855151e+02 3.06056410e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[3.06383320e+01 3.06056410e+01 1.25979432e+02 0.00000000e+00
0.00000000e+00 5.56340400e-02]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 4.83254766e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
4.83406490e+01 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 5.56340400e-02 0.00000000e+00
0.00000000e+00 5.09988411e+01]] |
mp-1775 | SnAu | 4 | 194 | 95.994042 | Full Formula (Sn2 Au2)
Reduced Formula: SnAu
abc : 4.418517 4.418517 5.677545
angles: 90.000000 90.000000 120.000005
Sites (4)
# SP a b c
--- ---- -------- -------- ----
0 Sn 0.666667 0.333333 0.75
1 Sn 0.333333 0.666667 0.25
2 Au 0 0 0.5
3 Au 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_SnAu
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 4.41851727
_cell_length_b 4.41851728618
_cell_length_c 5.67754471
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.00000744
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural SnAu
_chemical_formula_sum 'Sn2 Au2'
_cell_volume 95.9940416545
_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
Sn Sn1 1 0.666667 0.333333 0.750000 0 . 1
Sn Sn2 1 0.333333 0.666667 0.250000 0 . 1
Au Au3 1 0.000000 0.000000 0.500000 0 . 1
Au Au4 1 0.000000 0.000000 0.000000 0 . 1
| Sn2 Au2
1.0
4.418517 0.000000 0.000000
-2.209259 3.826548 0.000000
0.000000 0.000000 5.677545
Sn Au
2 2
direct
0.666667 0.333333 0.750000 Sn
0.333333 0.666667 0.250000 Sn
0.000000 0.000000 0.500000 Au
0.000000 0.000000 0.000000 Au | 1.027296 | 17.739087 | 19.542429 | 21.345772 | 71.535295 | 71.918142 | 72.300988 | 0.375418 | [[ 2.53124558e-02 -1.64550672e-02 -3.52833703e-03 0.00000000e+00
0.00000000e+00 1.54490918e-04]
[-1.64550672e-02 2.50394273e-02 -3.40060278e-03 0.00000000e+00
0.00000000e+00 -6.32264676e-05]
[-3.52833703e-03 -3.40060278e-03 1.03952443e-02 0.00000000e+00
0.00000000e+00 -1.18224342e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 4.14761431e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
4.14525770e-02 0.00000000e+00]
[ 1.54490918e-04 -6.32264676e-05 -1.18224342e-06 0.00000000e+00
0.00000000e+00 8.67598698e-02]] | [[ 8.96458022e+01 6.59753913e+01 5.20099920e+01 0.00000000e+00
0.00000000e+00 -1.10841370e-01]
[ 6.59753913e+01 9.03488991e+01 5.19491471e+01 0.00000000e+00
0.00000000e+00 -5.09306950e-02]
[ 5.20099920e+01 5.19491471e+01 1.30845134e+02 0.00000000e+00
0.00000000e+00 -5.29717200e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 2.41102457e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.41239525e+01 0.00000000e+00]
[-1.10841370e-01 -5.09306950e-02 -5.29717200e-02 0.00000000e+00
0.00000000e+00 1.15262257e+01]] | [[ 8.96458022e+01 6.59753913e+01 5.20099920e+01 0.00000000e+00
0.00000000e+00 -1.10841370e-01]
[ 6.59753913e+01 9.03488991e+01 5.19491471e+01 0.00000000e+00
0.00000000e+00 -5.09306950e-02]
[ 5.20099920e+01 5.19491471e+01 1.30845134e+02 0.00000000e+00
0.00000000e+00 -5.29717200e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 2.41102457e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.41239525e+01 0.00000000e+00]
[-1.10841370e-01 -5.09306950e-02 -5.29717200e-02 0.00000000e+00
0.00000000e+00 1.15262257e+01]] |
mp-17783 | Mg3Au | 24 | 185 | 490.790475 | Full Formula (Mg18 Au6)
Reduced Formula: Mg3Au
abc : 8.134090 8.134091 8.565397
angles: 90.000000 90.000000 120.000005
Sites (24)
# SP a b c
--- ---- -------- -------- --------
0 Mg 0.375293 0.375293 0.0742
1 Mg 0.375293 0 0.5742
2 Mg 0 0.375293 0.5742
3 Mg 0 0.624707 0.0742
4 Mg 0.624707 1 0.0742
5 Mg 0.624707 0.624707 0.5742
6 Mg 0 0 0.675602
7 Mg 0 0 0.175602
8 Mg 0.333333 0.666667 0.793521
9 Mg 0.666667 0.333333 0.293521
10 Mg 0.333333 0.666667 0.293521
11 Mg 0.666667 0.333333 0.793521
12 Mg 0.719499 0.719499 0.917844
13 Mg 0.719499 1 0.417844
14 Mg 0 0.719499 0.417844
15 Mg 0 0.280501 0.917844
16 Mg 0.280501 0 0.917844
17 Mg 0.280501 0.280501 0.417844
18 Au 0.328308 0.328308 0.745808
19 Au 0.328308 0 0.245808
20 Au 0 0.328308 0.245808
21 Au 0 0.671692 0.745808
22 Au 0.671692 0 0.745808
23 Au 0.671692 0.671692 0.245808 | #\#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_Mg3Au
_symmetry_space_group_name_H-M 'P6_3cm'
_cell_length_a 8.13409049
_cell_length_b 8.13409063269
_cell_length_c 8.5653971
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000003446
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 185
_chemical_formula_structural Mg3Au
_chemical_formula_sum 'Mg18 Au6'
_cell_volume 490.790474757
_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
Mg Mg1 1 0.375293 0.375293 0.074200 0 . 1
Mg Mg2 1 0.375293 0.000000 0.574200 0 . 1
Mg Mg3 1 0.000000 0.375293 0.574200 0 . 1
Mg Mg4 1 0.000000 0.624707 0.074200 0 . 1
Mg Mg5 1 0.624707 1.000000 0.074200 0 . 1
Mg Mg6 1 0.624707 0.624707 0.574200 0 . 1
Mg Mg7 1 0.000000 0.000000 0.675602 0 . 1
Mg Mg8 1 0.000000 0.000000 0.175602 0 . 1
Mg Mg9 1 0.333333 0.666667 0.793521 0 . 1
Mg Mg10 1 0.666667 0.333333 0.293521 0 . 1
Mg Mg11 1 0.333333 0.666667 0.293521 0 . 1
Mg Mg12 1 0.666667 0.333333 0.793521 0 . 1
Mg Mg13 1 0.719499 0.719499 0.917844 0 . 1
Mg Mg14 1 0.719499 1.000000 0.417844 0 . 1
Mg Mg15 1 0.000000 0.719499 0.417844 0 . 1
Mg Mg16 1 0.000000 0.280501 0.917844 0 . 1
Mg Mg17 1 0.280501 0.000000 0.917844 0 . 1
Mg Mg18 1 0.280501 0.280501 0.417844 0 . 1
Au Au19 1 0.328308 0.328308 0.745808 0 . 1
Au Au20 1 0.328308 0.000000 0.245808 0 . 1
Au Au21 1 0.000000 0.328308 0.245808 0 . 1
Au Au22 1 0.000000 0.671692 0.745808 0 . 1
Au Au23 1 0.671692 0.000000 0.745808 0 . 1
Au Au24 1 0.671692 0.671692 0.245808 0 . 1
| Mg18 Au6
1.0
8.134090 0.000000 0.000000
-4.067046 7.044329 0.000000
0.000000 0.000000 8.565397
Mg Au
18 6
direct
0.375293 0.375293 0.074200 Mg
0.375293 0.000000 0.574200 Mg
0.000000 0.375293 0.574200 Mg
0.000000 0.624707 0.074200 Mg
0.624707 1.000000 0.074200 Mg
0.624707 0.624707 0.574200 Mg
0.000000 0.000000 0.675602 Mg
0.000000 0.000000 0.175602 Mg
0.333333 0.666667 0.793521 Mg
0.666667 0.333333 0.293521 Mg
0.333333 0.666667 0.293521 Mg
0.666667 0.333333 0.793521 Mg
0.719499 0.719499 0.917844 Mg
0.719499 1.000000 0.417844 Mg
0.000000 0.719499 0.417844 Mg
0.000000 0.280501 0.917844 Mg
0.280501 0.000000 0.917844 Mg
0.280501 0.280501 0.417844 Mg
0.328308 0.328308 0.745808 Au
0.328308 0.000000 0.245808 Au
0.000000 0.328308 0.245808 Au
0.000000 0.671692 0.745808 Au
0.671692 0.000000 0.745808 Au
0.671692 0.671692 0.245808 Au | 0.2533 | 29.389435 | 30.133733 | 30.878032 | 57.113597 | 57.114908 | 57.11622 | 0.275655 | [[ 1.47959983e-02 -7.20253789e-03 -1.74808556e-03 0.00000000e+00
0.00000000e+00 3.76248948e-05]
[-7.20253789e-03 1.47022989e-02 -1.74087200e-03 0.00000000e+00
0.00000000e+00 -2.99875132e-05]
[-1.74808556e-03 -1.74087200e-03 9.39365926e-03 0.00000000e+00
0.00000000e+00 -1.74322941e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 3.38899009e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
3.41872189e-02 0.00000000e+00]
[ 3.76248948e-05 -2.99875132e-05 -1.74322941e-06 0.00000000e+00
0.00000000e+00 3.59407752e-02]] | [[ 9.49557918e+01 4.97009266e+01 2.68812924e+01 0.00000000e+00
0.00000000e+00 -5.66330083e-02]
[ 4.97009266e+01 9.55567554e+01 2.69579294e+01 0.00000000e+00
0.00000000e+00 2.90063633e-02]
[ 2.68812924e+01 2.69579294e+01 1.16453139e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 2.95073155e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.92506975e+01 0.00000000e+00]
[-5.66330083e-02 2.90063633e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 2.78236347e+01]] | [[ 9.49557918e+01 4.97009266e+01 2.68812924e+01 0.00000000e+00
0.00000000e+00 -5.66330083e-02]
[ 4.97009266e+01 9.55567554e+01 2.69579294e+01 0.00000000e+00
0.00000000e+00 2.90063633e-02]
[ 2.68812924e+01 2.69579294e+01 1.16453139e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 2.95073155e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.92506975e+01 0.00000000e+00]
[-5.66330083e-02 2.90063633e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 2.78236347e+01]] |
mp-1780 | ScRh | 2 | 221 | 33.911399 | Full Formula (Sc1 Rh1)
Reduced Formula: ScRh
abc : 3.236795 3.236795 3.236795
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Sc 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_ScRh
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.2367953
_cell_length_b 3.2367953
_cell_length_c 3.2367953
_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 ScRh
_chemical_formula_sum 'Sc1 Rh1'
_cell_volume 33.9113988163
_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
Rh Rh2 1 0.000000 0.000000 0.000000 0 . 1
| Sc1 Rh1
1.0
3.236795 0.000000 0.000000
0.000000 3.236795 0.000000
0.000000 0.000000 3.236795
Sc Rh
1 1
direct
0.500000 0.500000 0.500000 Sc
0.000000 0.000000 0.000000 Rh | 0.090177 | 60.114313 | 60.656403 | 61.198494 | 137.713924 | 137.713924 | 137.713924 | 0.307968 | [[ 0.00547212 -0.00152583 -0.00152584 0. 0. 0. ]
[-0.00152583 0.00547213 -0.00152581 0. 0. 0. ]
[-0.00152584 -0.00152581 0.00547213 0. 0. 0. ]
[ 0. 0. 0. 0.01839435 0. 0. ]
[ 0. 0. 0. 0. 0.01839434 0. ]
[ 0. 0. 0. 0. 0. 0.01839436]] | [[232.98040914 90.08099999 90.08134225 0. 0.
0. ]
[ 90.08099999 232.97950309 90.08050895 0. 0.
0. ]
[ 90.08134225 90.08050895 232.97970399 0. 0.
0. ]
[ 0. 0. 0. 54.36453029 0.
0. ]
[ 0. 0. 0. 0. 54.36453787
0. ]
[ 0. 0. 0. 0. 0.
54.36447987]] | [[232.98040914 90.08099999 90.08134225 0. 0.
0. ]
[ 90.08099999 232.97950309 90.08050895 0. 0.
0. ]
[ 90.08134225 90.08050895 232.97970399 0. 0.
0. ]
[ 0. 0. 0. 54.36453029 0.
0. ]
[ 0. 0. 0. 0. 54.36453787
0. ]
[ 0. 0. 0. 0. 0.
54.36447987]] |
mp-1786 | Ti3Au | 8 | 223 | 133.716543 | Full Formula (Ti6 Au2)
Reduced Formula: Ti3Au
abc : 5.113619 5.113619 5.113619
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- ---- ----
0 Ti 0.5 0.25 0
1 Ti 0.5 0.75 0
2 Ti 0.25 0 0.5
3 Ti 0.75 0 0.5
4 Ti 0 0.5 0.25
5 Ti 0 0.5 0.75
6 Au 0.5 0.5 0.5
7 Au 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_Ti3Au
_symmetry_space_group_name_H-M Pm-3n
_cell_length_a 5.11361915
_cell_length_b 5.11361915
_cell_length_c 5.11361915
_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 Ti3Au
_chemical_formula_sum 'Ti6 Au2'
_cell_volume 133.716542664
_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 0.500000 0.250000 0.000000 0 . 1
Ti Ti2 1 0.500000 0.750000 0.000000 0 . 1
Ti Ti3 1 0.250000 0.000000 0.500000 0 . 1
Ti Ti4 1 0.750000 0.000000 0.500000 0 . 1
Ti Ti5 1 0.000000 0.500000 0.250000 0 . 1
Ti Ti6 1 0.000000 0.500000 0.750000 0 . 1
Au Au7 1 0.500000 0.500000 0.500000 0 . 1
Au Au8 1 0.000000 0.000000 0.000000 0 . 1
| Ti6 Au2
1.0
5.113619 0.000000 0.000000
0.000000 5.113619 0.000000
0.000000 0.000000 5.113619
Ti Au
6 2
direct
0.500000 0.250000 0.000000 Ti
0.500000 0.750000 0.000000 Ti
0.250000 0.000000 0.500000 Ti
0.750000 0.000000 0.500000 Ti
0.000000 0.500000 0.250000 Ti
0.000000 0.500000 0.750000 Ti
0.500000 0.500000 0.500000 Au
0.000000 0.000000 0.000000 Au | 0.155457 | 69.652078 | 70.734866 | 71.817654 | 138.996264 | 138.996264 | 138.996264 | 0.282454 | [[ 0.00460269 -0.00110227 -0.00110229 0. 0. 0. ]
[-0.00110227 0.00460271 -0.00110229 0. 0. 0. ]
[-0.00110229 -0.00110229 0.00460275 0. 0. 0. ]
[ 0. 0. 0. 0.01632188 0. 0. ]
[ 0. 0. 0. 0. 0.01632177 0. ]
[ 0. 0. 0. 0. 0. 0.01632173]] | [[255.85437071 80.567771 80.56826442 0. 0.
0. ]
[ 80.567771 255.85298912 80.56781185 0. 0.
0. ]
[ 80.56826442 80.56781185 255.85131925 0. 0.
0. ]
[ 0. 0. 0. 61.26744228 0.
0. ]
[ 0. 0. 0. 0. 61.26787596
0. ]
[ 0. 0. 0. 0. 0.
61.26800842]] | [[255.85437071 80.567771 80.56826442 0. 0.
0. ]
[ 80.567771 255.85298912 80.56781185 0. 0.
0. ]
[ 80.56826442 80.56781185 255.85131925 0. 0.
0. ]
[ 0. 0. 0. 61.26744228 0.
0. ]
[ 0. 0. 0. 0. 61.26787596
0. ]
[ 0. 0. 0. 0. 0.
61.26800842]] |
mp-1791 | Al5Rh2 | 28 | 194 | 433.174922 | Full Formula (Al20 Rh8)
Reduced Formula: Al5Rh2
abc : 7.956846 7.956845 7.900431
angles: 90.000000 90.000000 120.000003
Sites (28)
# SP a b c
--- ---- -------- -------- --------
0 Al 0 0 0
1 Al 0 0 0.5
2 Al 0.471114 0.528886 0.75
3 Al 0.528886 0.057772 0.25
4 Al 0.942228 0.471114 0.25
5 Al 0.057772 0.528886 0.75
6 Al 0.471114 0.942228 0.75
7 Al 0.528886 0.471114 0.25
8 Al 0.192673 0.807327 0.058369
9 Al 0.807327 0.614655 0.558369
10 Al 0.385345 0.192673 0.558369
11 Al 0.614655 0.807327 0.058369
12 Al 0.192673 0.385345 0.058369
13 Al 0.807327 0.192673 0.941631
14 Al 0.807327 0.614655 0.941631
15 Al 0.807327 0.192673 0.558369
16 Al 0.385345 0.192673 0.941631
17 Al 0.614655 0.807327 0.441631
18 Al 0.192673 0.807327 0.441631
19 Al 0.192673 0.385345 0.441631
20 Rh 0.333333 0.666667 0.25
21 Rh 0.666667 0.333333 0.75
22 Rh 0.129889 0.870111 0.75
23 Rh 0.870111 0.740222 0.25
24 Rh 0.259778 0.129889 0.25
25 Rh 0.740222 0.870111 0.75
26 Rh 0.129889 0.259778 0.75
27 Rh 0.870111 0.129889 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_Al5Rh2
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 7.95684605
_cell_length_b 7.95684544457
_cell_length_c 7.90043109
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999998401
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Al5Rh2
_chemical_formula_sum 'Al20 Rh8'
_cell_volume 433.174921884
_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
Al Al1 1 0.000000 0.000000 0.000000 0 . 1
Al Al2 1 0.000000 0.000000 0.500000 0 . 1
Al Al3 1 0.471114 0.528886 0.750000 0 . 1
Al Al4 1 0.528886 0.057772 0.250000 0 . 1
Al Al5 1 0.942228 0.471114 0.250000 0 . 1
Al Al6 1 0.057772 0.528886 0.750000 0 . 1
Al Al7 1 0.471114 0.942228 0.750000 0 . 1
Al Al8 1 0.528886 0.471114 0.250000 0 . 1
Al Al9 1 0.192673 0.807327 0.058369 0 . 1
Al Al10 1 0.807327 0.614655 0.558369 0 . 1
Al Al11 1 0.385345 0.192673 0.558369 0 . 1
Al Al12 1 0.614655 0.807327 0.058369 0 . 1
Al Al13 1 0.192673 0.385345 0.058369 0 . 1
Al Al14 1 0.807327 0.192673 0.941631 0 . 1
Al Al15 1 0.807327 0.614655 0.941631 0 . 1
Al Al16 1 0.807327 0.192673 0.558369 0 . 1
Al Al17 1 0.385345 0.192673 0.941631 0 . 1
Al Al18 1 0.614655 0.807327 0.441631 0 . 1
Al Al19 1 0.192673 0.807327 0.441631 0 . 1
Al Al20 1 0.192673 0.385345 0.441631 0 . 1
Rh Rh21 1 0.333333 0.666667 0.250000 0 . 1
Rh Rh22 1 0.666667 0.333333 0.750000 0 . 1
Rh Rh23 1 0.129889 0.870111 0.750000 0 . 1
Rh Rh24 1 0.870111 0.740222 0.250000 0 . 1
Rh Rh25 1 0.259778 0.129889 0.250000 0 . 1
Rh Rh26 1 0.740222 0.870111 0.750000 0 . 1
Rh Rh27 1 0.129889 0.259778 0.750000 0 . 1
Rh Rh28 1 0.870111 0.129889 0.250000 0 . 1
| Al20 Rh8
1.0
7.956846 0.000000 0.000000
-3.978423 6.890830 0.000000
0.000000 0.000000 7.900431
Al Rh
20 8
direct
0.000000 0.000000 0.000000 Al
0.000000 0.000000 0.500000 Al
0.471114 0.528886 0.750000 Al
0.528886 0.057772 0.250000 Al
0.942228 0.471114 0.250000 Al
0.057772 0.528886 0.750000 Al
0.471114 0.942228 0.750000 Al
0.528886 0.471114 0.250000 Al
0.192673 0.807327 0.058369 Al
0.807327 0.614655 0.558369 Al
0.385345 0.192673 0.558369 Al
0.614655 0.807327 0.058369 Al
0.192673 0.385345 0.058369 Al
0.807327 0.192673 0.941631 Al
0.807327 0.614655 0.941631 Al
0.807327 0.192673 0.558369 Al
0.385345 0.192673 0.941631 Al
0.614655 0.807327 0.441631 Al
0.192673 0.807327 0.441631 Al
0.192673 0.385345 0.441631 Al
0.333333 0.666667 0.250000 Rh
0.666667 0.333333 0.750000 Rh
0.129889 0.870111 0.750000 Rh
0.870111 0.740222 0.250000 Rh
0.259778 0.129889 0.250000 Rh
0.740222 0.870111 0.750000 Rh
0.129889 0.259778 0.750000 Rh
0.870111 0.129889 0.250000 Rh | 0.059199 | 76.20303 | 76.635801 | 77.068572 | 130.891558 | 131.049078 | 131.206597 | 0.255305 | [[ 0.00543995 -0.00171966 -0.00103562 0. 0. 0. ]
[-0.00171966 0.00541817 -0.0010303 0. 0. 0. ]
[-0.00103562 -0.0010303 0.00435296 0. 0. 0. ]
[ 0. 0. 0. 0.01274431 0. 0. ]
[ 0. 0. 0. 0. 0.01273409 0. ]
[ 0. 0. 0. 0. 0. 0.0148069 ]] | [[224.84543288 85.37818863 73.70145631 0. 0.
0. ]
[ 85.37818863 225.68236504 73.72911196 0. 0.
0. ]
[ 73.70145631 73.72911196 264.7140598 0. 0.
0. ]
[ 0. 0. 0. 78.46640698 0.
0. ]
[ 0. 0. 0. 0. 78.52934045
0. ]
[ 0. 0. 0. 0. 0.
67.53608068]] | [[224.84543288 85.37818863 73.70145631 0. 0.
0. ]
[ 85.37818863 225.68236504 73.72911196 0. 0.
0. ]
[ 73.70145631 73.72911196 264.7140598 0. 0.
0. ]
[ 0. 0. 0. 78.46640698 0.
0. ]
[ 0. 0. 0. 0. 78.52934045
0. ]
[ 0. 0. 0. 0. 0.
67.53608068]] |
mp-1799 | TaCo2 | 24 | 227 | 304.686654 | Full Formula (Ta8 Co16)
Reduced Formula: TaCo2
abc : 6.729010 6.729010 6.729010
angles: 90.000000 90.000000 90.000000
Sites (24)
# SP a b c
--- ---- ----- ----- -----
0 Ta 0.375 0.875 0.375
1 Ta 0.125 0.125 0.125
2 Ta 0.375 0.375 0.875
3 Ta 0.125 0.625 0.625
4 Ta 0.875 0.875 0.875
5 Ta 0.625 0.125 0.625
6 Ta 0.875 0.375 0.375
7 Ta 0.625 0.625 0.125
8 Co 0.25 0.5 0.25
9 Co 0.5 0 0
10 Co 0.5 0.25 0.25
11 Co 0.25 0.25 0.5
12 Co 0.25 0 0.75
13 Co 0.5 0.5 0.5
14 Co 0.5 0.75 0.75
15 Co 0.25 0.75 0
16 Co 0.75 0.5 0.75
17 Co 0 0 0.5
18 Co 0 0.25 0.75
19 Co 0.75 0.25 0
20 Co 0.75 0 0.25
21 Co 0 0.5 0
22 Co 0 0.75 0.25
23 Co 0.75 0.75 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_TaCo2
_symmetry_space_group_name_H-M Fd-3m
_cell_length_a 6.72900954
_cell_length_b 6.72900954
_cell_length_c 6.72900954
_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 TaCo2
_chemical_formula_sum 'Ta8 Co16'
_cell_volume 304.686654388
_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
Ta Ta1 1 0.375000 0.875000 0.375000 0 . 1
Ta Ta2 1 0.125000 0.125000 0.125000 0 . 1
Ta Ta3 1 0.375000 0.375000 0.875000 0 . 1
Ta Ta4 1 0.125000 0.625000 0.625000 0 . 1
Ta Ta5 1 0.875000 0.875000 0.875000 0 . 1
Ta Ta6 1 0.625000 0.125000 0.625000 0 . 1
Ta Ta7 1 0.875000 0.375000 0.375000 0 . 1
Ta Ta8 1 0.625000 0.625000 0.125000 0 . 1
Co Co9 1 0.250000 0.500000 0.250000 0 . 1
Co Co10 1 0.500000 0.000000 0.000000 0 . 1
Co Co11 1 0.500000 0.250000 0.250000 0 . 1
Co Co12 1 0.250000 0.250000 0.500000 0 . 1
Co Co13 1 0.250000 0.000000 0.750000 0 . 1
Co Co14 1 0.500000 0.500000 0.500000 0 . 1
Co Co15 1 0.500000 0.750000 0.750000 0 . 1
Co Co16 1 0.250000 0.750000 0.000000 0 . 1
Co Co17 1 0.750000 0.500000 0.750000 0 . 1
Co Co18 1 0.000000 0.000000 0.500000 0 . 1
Co Co19 1 0.000000 0.250000 0.750000 0 . 1
Co Co20 1 0.750000 0.250000 0.000000 0 . 1
Co Co21 1 0.750000 0.000000 0.250000 0 . 1
Co Co22 1 0.000000 0.500000 0.000000 0 . 1
Co Co23 1 0.000000 0.750000 0.250000 0 . 1
Co Co24 1 0.750000 0.750000 0.500000 0 . 1
| Ta8 Co16
1.0
6.729010 0.000000 0.000000
0.000000 6.729010 0.000000
0.000000 0.000000 6.729010
Ta Co
8 16
direct
0.375000 0.875000 0.375000 Ta
0.125000 0.125000 0.125000 Ta
0.375000 0.375000 0.875000 Ta
0.125000 0.625000 0.625000 Ta
0.875000 0.875000 0.875000 Ta
0.625000 0.125000 0.625000 Ta
0.875000 0.375000 0.375000 Ta
0.625000 0.625000 0.125000 Ta
0.250000 0.500000 0.250000 Co
0.500000 0.000000 0.000000 Co
0.500000 0.250000 0.250000 Co
0.250000 0.250000 0.500000 Co
0.250000 0.000000 0.750000 Co
0.500000 0.500000 0.500000 Co
0.500000 0.750000 0.750000 Co
0.250000 0.750000 0.000000 Co
0.750000 0.500000 0.750000 Co
0.000000 0.000000 0.500000 Co
0.000000 0.250000 0.750000 Co
0.750000 0.250000 0.000000 Co
0.750000 0.000000 0.250000 Co
0.000000 0.500000 0.000000 Co
0.000000 0.750000 0.250000 Co
0.750000 0.750000 0.500000 Co | 0.059206 | 118.833504 | 119.535563 | 120.237623 | 243.362014 | 243.37747 | 243.392925 | 0.288972 | [[ 0.00362314 -0.00113269 -0.00114121 0. 0. 0. ]
[-0.00113269 0.00367587 -0.00113266 0. 0. 0. ]
[-0.00114121 -0.00113266 0.00362323 0. 0. 0. ]
[ 0. 0. 0. 0.00765686 0. 0. ]
[ 0. 0. 0. 0. 0.00765689 0. ]
[ 0. 0. 0. 0. 0. 0.00765686]] | [[385.23156289 172.73287754 175.33527514 0. 0.
0. ]
[172.73287754 378.49427426 172.7275177 0. 0.
0. ]
[175.33527514 172.7275177 385.21914967 0. 0.
0. ]
[ 0. 0. 0. 130.60189129 0.
0. ]
[ 0. 0. 0. 0. 130.60128492
0. ]
[ 0. 0. 0. 0. 0.
130.60183321]] | [[385.23156289 172.73287754 175.33527514 0. 0.
0. ]
[172.73287754 378.49427426 172.7275177 0. 0.
0. ]
[175.33527514 172.7275177 385.21914967 0. 0.
0. ]
[ 0. 0. 0. 130.60189129 0.
0. ]
[ 0. 0. 0. 0. 130.60128492
0. ]
[ 0. 0. 0. 0. 0.
130.60183321]] |
mp-1808 | Ti2Ni | 96 | 227 | 1,441.89442 | Full Formula (Ti64 Ni32)
Reduced Formula: Ti2Ni
abc : 11.297382 11.297382 11.297382
angles: 90.000000 90.000000 90.000000
Sites (96)
# SP a b c
--- ---- -------- -------- --------
0 Ti 0.938199 0.125 0.125
1 Ti 0.188199 0.875 0.375
2 Ti 0.125 0.125 0.938199
3 Ti 0.125 0.811801 0.625
4 Ti 0.125 0.938199 0.125
5 Ti 0.125 0.125 0.311801
6 Ti 0.375 0.875 0.561801
7 Ti 0.375 0.875 0.188199
8 Ti 0.75 0 0.25
9 Ti 0 0 0.5
10 Ti 0.75 0.25 0
11 Ti 0 0.25 0.75
12 Ti 0.311801 0.125 0.125
13 Ti 0.375 0.061801 0.375
14 Ti 0.375 0.188199 0.875
15 Ti 0.561801 0.875 0.375
16 Ti 0.938199 0.625 0.625
17 Ti 0.188199 0.375 0.875
18 Ti 0.125 0.625 0.438199
19 Ti 0.125 0.311801 0.125
20 Ti 0.125 0.438199 0.625
21 Ti 0.125 0.625 0.811801
22 Ti 0.375 0.375 0.061801
23 Ti 0.375 0.375 0.688199
24 Ti 0.75 0.5 0.75
25 Ti 0 0.5 0
26 Ti 0.75 0.75 0.5
27 Ti 0 0.75 0.25
28 Ti 0.311801 0.625 0.625
29 Ti 0.375 0.561801 0.875
30 Ti 0.375 0.688199 0.375
31 Ti 0.561801 0.375 0.875
32 Ti 0.438199 0.125 0.625
33 Ti 0.688199 0.875 0.875
34 Ti 0.625 0.125 0.438199
35 Ti 0.625 0.811801 0.125
36 Ti 0.625 0.938199 0.625
37 Ti 0.625 0.125 0.811801
38 Ti 0.875 0.875 0.061801
39 Ti 0.875 0.875 0.688199
40 Ti 0.25 0 0.75
41 Ti 0.5 0 0
42 Ti 0.25 0.25 0.5
43 Ti 0.5 0.25 0.25
44 Ti 0.811801 0.125 0.625
45 Ti 0.875 0.061801 0.875
46 Ti 0.875 0.188199 0.375
47 Ti 0.061801 0.875 0.875
48 Ti 0.438199 0.625 0.125
49 Ti 0.688199 0.375 0.375
50 Ti 0.625 0.625 0.938199
51 Ti 0.625 0.311801 0.625
52 Ti 0.625 0.438199 0.125
53 Ti 0.625 0.625 0.311801
54 Ti 0.875 0.375 0.561801
55 Ti 0.875 0.375 0.188199
56 Ti 0.25 0.5 0.25
57 Ti 0.5 0.5 0.5
58 Ti 0.25 0.75 0
59 Ti 0.5 0.75 0.75
60 Ti 0.811801 0.625 0.125
61 Ti 0.875 0.561801 0.375
62 Ti 0.875 0.688199 0.875
63 Ti 0.061801 0.375 0.375
64 Ni 0.535723 0.214277 0.035723
65 Ni 0.285723 0.785723 0.785723
66 Ni 0.285723 0.964277 0.964277
67 Ni 0.964277 0.964277 0.285723
68 Ni 0.214277 0.035723 0.535723
69 Ni 0.535723 0.035723 0.214277
70 Ni 0.214277 0.214277 0.714277
71 Ni 0.964277 0.785723 0.464277
72 Ni 0.535723 0.714277 0.535723
73 Ni 0.285723 0.285723 0.285723
74 Ni 0.285723 0.464277 0.464277
75 Ni 0.964277 0.464277 0.785723
76 Ni 0.214277 0.535723 0.035723
77 Ni 0.535723 0.535723 0.714277
78 Ni 0.214277 0.714277 0.214277
79 Ni 0.964277 0.285723 0.964277
80 Ni 0.035723 0.214277 0.535723
81 Ni 0.785723 0.785723 0.285723
82 Ni 0.785723 0.964277 0.464277
83 Ni 0.464277 0.964277 0.785723
84 Ni 0.714277 0.035723 0.035723
85 Ni 0.035723 0.035723 0.714277
86 Ni 0.714277 0.214277 0.214277
87 Ni 0.464277 0.785723 0.964277
88 Ni 0.035723 0.714277 0.035723
89 Ni 0.785723 0.285723 0.785723
90 Ni 0.785723 0.464277 0.964277
91 Ni 0.464277 0.464277 0.285723
92 Ni 0.714277 0.535723 0.535723
93 Ni 0.035723 0.535723 0.214277
94 Ni 0.714277 0.714277 0.714277
95 Ni 0.464277 0.285723 0.464277 | #\#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_Ti2Ni
_symmetry_space_group_name_H-M Fd-3m
_cell_length_a 11.29738217
_cell_length_b 11.29738217
_cell_length_c 11.29738217
_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 Ti2Ni
_chemical_formula_sum 'Ti64 Ni32'
_cell_volume 1441.89442016
_cell_formula_units_Z 32
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 0.938199 0.125000 0.125000 0 . 1
Ti Ti2 1 0.188199 0.875000 0.375000 0 . 1
Ti Ti3 1 0.125000 0.125000 0.938199 0 . 1
Ti Ti4 1 0.125000 0.811801 0.625000 0 . 1
Ti Ti5 1 0.125000 0.938199 0.125000 0 . 1
Ti Ti6 1 0.125000 0.125000 0.311801 0 . 1
Ti Ti7 1 0.375000 0.875000 0.561801 0 . 1
Ti Ti8 1 0.375000 0.875000 0.188199 0 . 1
Ti Ti9 1 0.750000 0.000000 0.250000 0 . 1
Ti Ti10 1 0.000000 0.000000 0.500000 0 . 1
Ti Ti11 1 0.750000 0.250000 0.000000 0 . 1
Ti Ti12 1 0.000000 0.250000 0.750000 0 . 1
Ti Ti13 1 0.311801 0.125000 0.125000 0 . 1
Ti Ti14 1 0.375000 0.061801 0.375000 0 . 1
Ti Ti15 1 0.375000 0.188199 0.875000 0 . 1
Ti Ti16 1 0.561801 0.875000 0.375000 0 . 1
Ti Ti17 1 0.938199 0.625000 0.625000 0 . 1
Ti Ti18 1 0.188199 0.375000 0.875000 0 . 1
Ti Ti19 1 0.125000 0.625000 0.438199 0 . 1
Ti Ti20 1 0.125000 0.311801 0.125000 0 . 1
Ti Ti21 1 0.125000 0.438199 0.625000 0 . 1
Ti Ti22 1 0.125000 0.625000 0.811801 0 . 1
Ti Ti23 1 0.375000 0.375000 0.061801 0 . 1
Ti Ti24 1 0.375000 0.375000 0.688199 0 . 1
Ti Ti25 1 0.750000 0.500000 0.750000 0 . 1
Ti Ti26 1 0.000000 0.500000 0.000000 0 . 1
Ti Ti27 1 0.750000 0.750000 0.500000 0 . 1
Ti Ti28 1 0.000000 0.750000 0.250000 0 . 1
Ti Ti29 1 0.311801 0.625000 0.625000 0 . 1
Ti Ti30 1 0.375000 0.561801 0.875000 0 . 1
Ti Ti31 1 0.375000 0.688199 0.375000 0 . 1
Ti Ti32 1 0.561801 0.375000 0.875000 0 . 1
Ti Ti33 1 0.438199 0.125000 0.625000 0 . 1
Ti Ti34 1 0.688199 0.875000 0.875000 0 . 1
Ti Ti35 1 0.625000 0.125000 0.438199 0 . 1
Ti Ti36 1 0.625000 0.811801 0.125000 0 . 1
Ti Ti37 1 0.625000 0.938199 0.625000 0 . 1
Ti Ti38 1 0.625000 0.125000 0.811801 0 . 1
Ti Ti39 1 0.875000 0.875000 0.061801 0 . 1
Ti Ti40 1 0.875000 0.875000 0.688199 0 . 1
Ti Ti41 1 0.250000 0.000000 0.750000 0 . 1
Ti Ti42 1 0.500000 0.000000 0.000000 0 . 1
Ti Ti43 1 0.250000 0.250000 0.500000 0 . 1
Ti Ti44 1 0.500000 0.250000 0.250000 0 . 1
Ti Ti45 1 0.811801 0.125000 0.625000 0 . 1
Ti Ti46 1 0.875000 0.061801 0.875000 0 . 1
Ti Ti47 1 0.875000 0.188199 0.375000 0 . 1
Ti Ti48 1 0.061801 0.875000 0.875000 0 . 1
Ti Ti49 1 0.438199 0.625000 0.125000 0 . 1
Ti Ti50 1 0.688199 0.375000 0.375000 0 . 1
Ti Ti51 1 0.625000 0.625000 0.938199 0 . 1
Ti Ti52 1 0.625000 0.311801 0.625000 0 . 1
Ti Ti53 1 0.625000 0.438199 0.125000 0 . 1
Ti Ti54 1 0.625000 0.625000 0.311801 0 . 1
Ti Ti55 1 0.875000 0.375000 0.561801 0 . 1
Ti Ti56 1 0.875000 0.375000 0.188199 0 . 1
Ti Ti57 1 0.250000 0.500000 0.250000 0 . 1
Ti Ti58 1 0.500000 0.500000 0.500000 0 . 1
Ti Ti59 1 0.250000 0.750000 0.000000 0 . 1
Ti Ti60 1 0.500000 0.750000 0.750000 0 . 1
Ti Ti61 1 0.811801 0.625000 0.125000 0 . 1
Ti Ti62 1 0.875000 0.561801 0.375000 0 . 1
Ti Ti63 1 0.875000 0.688199 0.875000 0 . 1
Ti Ti64 1 0.061801 0.375000 0.375000 0 . 1
Ni Ni65 1 0.535723 0.214277 0.035723 0 . 1
Ni Ni66 1 0.285723 0.785723 0.785723 0 . 1
Ni Ni67 1 0.285723 0.964277 0.964277 0 . 1
Ni Ni68 1 0.964277 0.964277 0.285723 0 . 1
Ni Ni69 1 0.214277 0.035723 0.535723 0 . 1
Ni Ni70 1 0.535723 0.035723 0.214277 0 . 1
Ni Ni71 1 0.214277 0.214277 0.714277 0 . 1
Ni Ni72 1 0.964277 0.785723 0.464277 0 . 1
Ni Ni73 1 0.535723 0.714277 0.535723 0 . 1
Ni Ni74 1 0.285723 0.285723 0.285723 0 . 1
Ni Ni75 1 0.285723 0.464277 0.464277 0 . 1
Ni Ni76 1 0.964277 0.464277 0.785723 0 . 1
Ni Ni77 1 0.214277 0.535723 0.035723 0 . 1
Ni Ni78 1 0.535723 0.535723 0.714277 0 . 1
Ni Ni79 1 0.214277 0.714277 0.214277 0 . 1
Ni Ni80 1 0.964277 0.285723 0.964277 0 . 1
Ni Ni81 1 0.035723 0.214277 0.535723 0 . 1
Ni Ni82 1 0.785723 0.785723 0.285723 0 . 1
Ni Ni83 1 0.785723 0.964277 0.464277 0 . 1
Ni Ni84 1 0.464277 0.964277 0.785723 0 . 1
Ni Ni85 1 0.714277 0.035723 0.035723 0 . 1
Ni Ni86 1 0.035723 0.035723 0.714277 0 . 1
Ni Ni87 1 0.714277 0.214277 0.214277 0 . 1
Ni Ni88 1 0.464277 0.785723 0.964277 0 . 1
Ni Ni89 1 0.035723 0.714277 0.035723 0 . 1
Ni Ni90 1 0.785723 0.285723 0.785723 0 . 1
Ni Ni91 1 0.785723 0.464277 0.964277 0 . 1
Ni Ni92 1 0.464277 0.464277 0.285723 0 . 1
Ni Ni93 1 0.714277 0.535723 0.535723 0 . 1
Ni Ni94 1 0.035723 0.535723 0.214277 0 . 1
Ni Ni95 1 0.714277 0.714277 0.714277 0 . 1
Ni Ni96 1 0.464277 0.285723 0.464277 0 . 1
| Ti64 Ni32
1.0
11.297382 0.000000 0.000000
0.000000 11.297382 0.000000
0.000000 0.000000 11.297382
Ti Ni
64 32
direct
0.938199 0.125000 0.125000 Ti
0.188199 0.875000 0.375000 Ti
0.125000 0.125000 0.938199 Ti
0.125000 0.811801 0.625000 Ti
0.125000 0.938199 0.125000 Ti
0.125000 0.125000 0.311801 Ti
0.375000 0.875000 0.561801 Ti
0.375000 0.875000 0.188199 Ti
0.750000 0.000000 0.250000 Ti
0.000000 0.000000 0.500000 Ti
0.750000 0.250000 0.000000 Ti
0.000000 0.250000 0.750000 Ti
0.311801 0.125000 0.125000 Ti
0.375000 0.061801 0.375000 Ti
0.375000 0.188199 0.875000 Ti
0.561801 0.875000 0.375000 Ti
0.938199 0.625000 0.625000 Ti
0.188199 0.375000 0.875000 Ti
0.125000 0.625000 0.438199 Ti
0.125000 0.311801 0.125000 Ti
0.125000 0.438199 0.625000 Ti
0.125000 0.625000 0.811801 Ti
0.375000 0.375000 0.061801 Ti
0.375000 0.375000 0.688199 Ti
0.750000 0.500000 0.750000 Ti
0.000000 0.500000 0.000000 Ti
0.750000 0.750000 0.500000 Ti
0.000000 0.750000 0.250000 Ti
0.311801 0.625000 0.625000 Ti
0.375000 0.561801 0.875000 Ti
0.375000 0.688199 0.375000 Ti
0.561801 0.375000 0.875000 Ti
0.438199 0.125000 0.625000 Ti
0.688199 0.875000 0.875000 Ti
0.625000 0.125000 0.438199 Ti
0.625000 0.811801 0.125000 Ti
0.625000 0.938199 0.625000 Ti
0.625000 0.125000 0.811801 Ti
0.875000 0.875000 0.061801 Ti
0.875000 0.875000 0.688199 Ti
0.250000 0.000000 0.750000 Ti
0.500000 0.000000 0.000000 Ti
0.250000 0.250000 0.500000 Ti
0.500000 0.250000 0.250000 Ti
0.811801 0.125000 0.625000 Ti
0.875000 0.061801 0.875000 Ti
0.875000 0.188199 0.375000 Ti
0.061801 0.875000 0.875000 Ti
0.438199 0.625000 0.125000 Ti
0.688199 0.375000 0.375000 Ti
0.625000 0.625000 0.938199 Ti
0.625000 0.311801 0.625000 Ti
0.625000 0.438199 0.125000 Ti
0.625000 0.625000 0.311801 Ti
0.875000 0.375000 0.561801 Ti
0.875000 0.375000 0.188199 Ti
0.250000 0.500000 0.250000 Ti
0.500000 0.500000 0.500000 Ti
0.250000 0.750000 0.000000 Ti
0.500000 0.750000 0.750000 Ti
0.811801 0.625000 0.125000 Ti
0.875000 0.561801 0.375000 Ti
0.875000 0.688199 0.875000 Ti
0.061801 0.375000 0.375000 Ti
0.535723 0.214277 0.035723 Ni
0.285723 0.785723 0.785723 Ni
0.285723 0.964277 0.964277 Ni
0.964277 0.964277 0.285723 Ni
0.214277 0.035723 0.535723 Ni
0.535723 0.035723 0.214277 Ni
0.214277 0.214277 0.714277 Ni
0.964277 0.785723 0.464277 Ni
0.535723 0.714277 0.535723 Ni
0.285723 0.285723 0.285723 Ni
0.285723 0.464277 0.464277 Ni
0.964277 0.464277 0.785723 Ni
0.214277 0.535723 0.035723 Ni
0.535723 0.535723 0.714277 Ni
0.214277 0.714277 0.214277 Ni
0.964277 0.285723 0.964277 Ni
0.035723 0.214277 0.535723 Ni
0.785723 0.785723 0.285723 Ni
0.785723 0.964277 0.464277 Ni
0.464277 0.964277 0.785723 Ni
0.714277 0.035723 0.035723 Ni
0.035723 0.035723 0.714277 Ni
0.714277 0.214277 0.214277 Ni
0.464277 0.785723 0.964277 Ni
0.035723 0.714277 0.035723 Ni
0.785723 0.285723 0.785723 Ni
0.785723 0.464277 0.964277 Ni
0.464277 0.464277 0.285723 Ni
0.714277 0.535723 0.535723 Ni
0.035723 0.535723 0.214277 Ni
0.714277 0.714277 0.714277 Ni
0.464277 0.285723 0.464277 Ni | 0.008068 | 35.507812 | 35.536431 | 35.56505 | 141.417673 | 141.418274 | 141.418875 | 0.384068 | [[ 1.06431864e-02 -4.13850173e-03 -4.14234010e-03 -8.00738862e-06
-5.92518235e-06 -5.87062325e-06]
[-4.13850173e-03 1.06436488e-02 -4.14065708e-03 -4.97718658e-06
-8.69217102e-06 -6.61921167e-06]
[-4.14234010e-03 -4.14065708e-03 1.06274146e-02 -5.09395463e-06
-5.63701736e-06 -8.76906754e-06]
[-8.00738862e-06 -4.97718658e-06 -5.09395463e-06 2.72336778e-02
5.15978025e-08 5.41176228e-08]
[-5.92518235e-06 -8.69217102e-06 -5.63701736e-06 5.15978025e-08
2.72335367e-02 6.07733611e-08]
[-5.87062325e-06 -6.61921167e-06 -8.76906754e-06 5.41176228e-08
6.07733611e-08 2.72325375e-02]] | [[1.86421208e+02 1.18752685e+02 1.18931674e+02 9.87609083e-02
1.03079032e-01 1.07348282e-01]
[1.18752685e+02 1.86384596e+02 1.18906694e+02 9.12202733e-02
1.09937460e-01 1.09191462e-01]
[1.18931674e+02 1.18906694e+02 1.86781960e+02 9.16365500e-02
1.02488732e-01 1.14685018e-01]
[9.87609083e-02 9.12202733e-02 9.16365500e-02 3.67193047e+01
0.00000000e+00 0.00000000e+00]
[1.03079032e-01 1.09937460e-01 1.02488732e-01 0.00000000e+00
3.67195108e+01 0.00000000e+00]
[1.07348282e-01 1.09191462e-01 1.14685018e-01 0.00000000e+00
0.00000000e+00 3.67208659e+01]] | [[1.86421208e+02 1.18752685e+02 1.18931674e+02 9.87609083e-02
1.03079032e-01 1.07348282e-01]
[1.18752685e+02 1.86384596e+02 1.18906694e+02 9.12202733e-02
1.09937460e-01 1.09191462e-01]
[1.18931674e+02 1.18906694e+02 1.86781960e+02 9.16365500e-02
1.02488732e-01 1.14685018e-01]
[9.87609083e-02 9.12202733e-02 9.16365500e-02 3.67193047e+01
0.00000000e+00 0.00000000e+00]
[1.03079032e-01 1.09937460e-01 1.02488732e-01 0.00000000e+00
3.67195108e+01 0.00000000e+00]
[1.07348282e-01 1.09191462e-01 1.14685018e-01 0.00000000e+00
0.00000000e+00 3.67208659e+01]] |
mp-18167 | Ca3Cd2 | 20 | 136 | 632.710503 | Full Formula (Ca12 Cd8)
Reduced Formula: Ca3Cd2
abc : 8.876335 8.876335 8.030410
angles: 90.000000 90.000000 90.000000
Sites (20)
# SP a b c
--- ---- -------- -------- --------
0 Ca 0.145459 0.145459 0.5
1 Ca 0.354541 0.645459 0
2 Ca 0.645459 0.354541 0
3 Ca 0.854541 0.854541 0.5
4 Ca 0.19843 0.19843 0
5 Ca 0.30157 0.69843 0.5
6 Ca 0.69843 0.30157 0.5
7 Ca 0.80157 0.80157 0
8 Ca 0 0.5 0.75
9 Ca 0 0.5 0.25
10 Ca 0.5 0 0.25
11 Ca 0.5 0 0.75
12 Cd 0.375095 0.375095 0.303893
13 Cd 0.124905 0.875095 0.803893
14 Cd 0.875095 0.124905 0.803893
15 Cd 0.624905 0.624905 0.303893
16 Cd 0.375095 0.375095 0.696107
17 Cd 0.124905 0.875095 0.196107
18 Cd 0.875095 0.124905 0.196107
19 Cd 0.624905 0.624905 0.696107 | #\#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_Ca3Cd2
_symmetry_space_group_name_H-M 'P4_2/mnm'
_cell_length_a 8.87633459
_cell_length_b 8.87633459
_cell_length_c 8.03040992
_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 136
_chemical_formula_structural Ca3Cd2
_chemical_formula_sum 'Ca12 Cd8'
_cell_volume 632.710502818
_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 0.145459 0.145459 0.500000 0 . 1
Ca Ca2 1 0.354541 0.645459 0.000000 0 . 1
Ca Ca3 1 0.645459 0.354541 0.000000 0 . 1
Ca Ca4 1 0.854541 0.854541 0.500000 0 . 1
Ca Ca5 1 0.198430 0.198430 0.000000 0 . 1
Ca Ca6 1 0.301570 0.698430 0.500000 0 . 1
Ca Ca7 1 0.698430 0.301570 0.500000 0 . 1
Ca Ca8 1 0.801570 0.801570 0.000000 0 . 1
Ca Ca9 1 0.000000 0.500000 0.750000 0 . 1
Ca Ca10 1 0.000000 0.500000 0.250000 0 . 1
Ca Ca11 1 0.500000 0.000000 0.250000 0 . 1
Ca Ca12 1 0.500000 0.000000 0.750000 0 . 1
Cd Cd13 1 0.375095 0.375095 0.303893 0 . 1
Cd Cd14 1 0.124905 0.875095 0.803893 0 . 1
Cd Cd15 1 0.875095 0.124905 0.803893 0 . 1
Cd Cd16 1 0.624905 0.624905 0.303893 0 . 1
Cd Cd17 1 0.375095 0.375095 0.696107 0 . 1
Cd Cd18 1 0.124905 0.875095 0.196107 0 . 1
Cd Cd19 1 0.875095 0.124905 0.196107 0 . 1
Cd Cd20 1 0.624905 0.624905 0.696107 0 . 1
| Ca12 Cd8
1.0
8.876335 0.000000 0.000000
0.000000 8.876335 0.000000
0.000000 0.000000 8.030410
Ca Cd
12 8
direct
0.145459 0.145459 0.500000 Ca
0.354541 0.645459 0.000000 Ca
0.645459 0.354541 0.000000 Ca
0.854541 0.854541 0.500000 Ca
0.198430 0.198430 0.000000 Ca
0.301570 0.698430 0.500000 Ca
0.698430 0.301570 0.500000 Ca
0.801570 0.801570 0.000000 Ca
0.000000 0.500000 0.750000 Ca
0.000000 0.500000 0.250000 Ca
0.500000 0.000000 0.250000 Ca
0.500000 0.000000 0.750000 Ca
0.375095 0.375095 0.303893 Cd
0.124905 0.875095 0.803893 Cd
0.875095 0.124905 0.803893 Cd
0.624905 0.624905 0.303893 Cd
0.375095 0.375095 0.696107 Cd
0.124905 0.875095 0.196107 Cd
0.875095 0.124905 0.196107 Cd
0.624905 0.624905 0.696107 Cd | 0.238104 | 14.434431 | 14.777187 | 15.119943 | 28.656483 | 28.665745 | 28.675007 | 0.280046 | [[ 0.03564042 -0.01641028 -0.00751628 0. 0. 0. ]
[-0.01641028 0.03467419 -0.00606573 0. 0. 0. ]
[-0.00751628 -0.00606573 0.02456608 0. 0. 0. ]
[ 0. 0. 0. 0.06145416 0. 0. ]
[ 0. 0. 0. 0. 0.06145431 0. ]
[ 0. 0. 0. 0. 0. 0.05698822]] | [[42.94826859 23.64627529 18.97913914 0. 0. 0. ]
[23.64627529 43.16091028 17.89192015 0. 0. 0. ]
[18.97913914 17.89192015 50.93121145 0. 0. 0. ]
[ 0. 0. 0. 16.2722921 0. 0. ]
[ 0. 0. 0. 0. 16.2722524 0. ]
[ 0. 0. 0. 0. 0. 17.54748587]] | [[42.94826859 23.64627529 18.97913914 0. 0. 0. ]
[23.64627529 43.16091028 17.89192015 0. 0. 0. ]
[18.97913914 17.89192015 50.93121145 0. 0. 0. ]
[ 0. 0. 0. 16.2722921 0. 0. ]
[ 0. 0. 0. 0. 16.2722524 0. ]
[ 0. 0. 0. 0. 0. 17.54748587]] |
mp-18198 | ScSnPt | 18 | 190 | 357.156161 | Full Formula (Sc6 Sn6 Pt6)
Reduced Formula: ScSnPt
abc : 7.485826 7.485825 7.359497
angles: 90.000000 90.000000 119.999995
Sites (18)
# SP a b c
--- ---- -------- -------- --------
0 Sc 0.403161 0.017782 0.25
1 Sc 0.614621 0.596839 0.25
2 Sc 0.982218 0.385379 0.25
3 Sc 0.385379 0.982218 0.75
4 Sc 0.596839 0.614621 0.75
5 Sc 0.017782 0.403161 0.75
6 Sn 0.274214 0.274214 0
7 Sn 1 0.725786 0
8 Sn 1 0.725786 0.5
9 Sn 0.725786 0 0.5
10 Sn 0.274214 0.274214 0.5
11 Sn 0.725786 0 0
12 Pt 0 0 0.75
13 Pt 0 0 0.25
14 Pt 0.666667 0.333333 0.963103
15 Pt 0.333333 0.666667 0.463103
16 Pt 0.333333 0.666667 0.036897
17 Pt 0.666667 0.333333 0.536897 | #\#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_ScSnPt
_symmetry_space_group_name_H-M P-62c
_cell_length_a 7.48582583
_cell_length_b 7.48582501711
_cell_length_c 7.3594968
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999999129
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 190
_chemical_formula_structural ScSnPt
_chemical_formula_sum 'Sc6 Sn6 Pt6'
_cell_volume 357.156160686
_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
Sc Sc1 1 0.403161 0.017782 0.250000 0 . 1
Sc Sc2 1 0.614621 0.596839 0.250000 0 . 1
Sc Sc3 1 0.982218 0.385379 0.250000 0 . 1
Sc Sc4 1 0.385379 0.982218 0.750000 0 . 1
Sc Sc5 1 0.596839 0.614621 0.750000 0 . 1
Sc Sc6 1 0.017782 0.403161 0.750000 0 . 1
Sn Sn7 1 0.274214 0.274214 0.000000 0 . 1
Sn Sn8 1 1.000000 0.725786 0.000000 0 . 1
Sn Sn9 1 1.000000 0.725786 0.500000 0 . 1
Sn Sn10 1 0.725786 0.000000 0.500000 0 . 1
Sn Sn11 1 0.274214 0.274214 0.500000 0 . 1
Sn Sn12 1 0.725786 0.000000 0.000000 0 . 1
Pt Pt13 1 0.000000 0.000000 0.750000 0 . 1
Pt Pt14 1 0.000000 0.000000 0.250000 0 . 1
Pt Pt15 1 0.666667 0.333333 0.963103 0 . 1
Pt Pt16 1 0.333333 0.666667 0.463103 0 . 1
Pt Pt17 1 0.333333 0.666667 0.036897 0 . 1
Pt Pt18 1 0.666667 0.333333 0.536897 0 . 1
| Sc6 Sn6 Pt6
1.0
7.485826 0.000000 0.000000
-3.742912 6.482915 0.000000
0.000000 0.000000 7.359497
Sc Sn Pt
6 6 6
direct
0.403161 0.017782 0.250000 Sc
0.614621 0.596839 0.250000 Sc
0.982218 0.385379 0.250000 Sc
0.385379 0.982218 0.750000 Sc
0.596839 0.614621 0.750000 Sc
0.017782 0.403161 0.750000 Sc
0.274214 0.274214 0.000000 Sn
1.000000 0.725786 0.000000 Sn
1.000000 0.725786 0.500000 Sn
0.725786 0.000000 0.500000 Sn
0.274214 0.274214 0.500000 Sn
0.725786 0.000000 0.000000 Sn
0.000000 0.000000 0.750000 Pt
0.000000 0.000000 0.250000 Pt
0.666667 0.333333 0.963103 Pt
0.333333 0.666667 0.463103 Pt
0.333333 0.666667 0.036897 Pt
0.666667 0.333333 0.536897 Pt | 0.251586 | 55.004304 | 56.221055 | 57.437806 | 116.838521 | 118.613057 | 120.387593 | 0.295342 | [[ 0.00703551 -0.00180658 -0.00311556 0. 0. 0. ]
[-0.00180658 0.00705201 -0.0031293 0. 0. 0. ]
[-0.00311556 -0.0031293 0.0105742 0. 0. 0. ]
[ 0. 0. 0. 0.01512405 0. 0. ]
[ 0. 0. 0. 0. 0.015125 0. ]
[ 0. 0. 0. 0. 0. 0.01703536]] | [[203.99069325 90.86103675 86.99261886 0. 0.
0. ]
[ 90.86103675 203.71167221 87.05703976 0. 0.
0. ]
[ 86.99261886 87.05703976 145.96457583 0. 0.
0. ]
[ 0. 0. 0. 66.11984121 0.
0. ]
[ 0. 0. 0. 0. 66.11568437
0. ]
[ 0. 0. 0. 0. 0.
58.70142176]] | [[203.99069325 90.86103675 86.99261886 0. 0.
0. ]
[ 90.86103675 203.71167221 87.05703976 0. 0.
0. ]
[ 86.99261886 87.05703976 145.96457583 0. 0.
0. ]
[ 0. 0. 0. 66.11984121 0.
0. ]
[ 0. 0. 0. 0. 66.11568437
0. ]
[ 0. 0. 0. 0. 0.
58.70142176]] |
mp-1823 | Ti3Al | 8 | 194 | 133.444509 | Full Formula (Ti6 Al2)
Reduced Formula: Ti3Al
abc : 5.754684 5.754684 4.652936
angles: 90.000000 90.000000 120.000003
Sites (8)
# SP a b c
--- ---- -------- -------- ----
0 Ti 0.169678 0.339356 0.75
1 Ti 0.339356 0.169678 0.25
2 Ti 0.830322 0.169678 0.25
3 Ti 0.169678 0.830322 0.75
4 Ti 0.660644 0.830322 0.75
5 Ti 0.830322 0.660644 0.25
6 Al 0.666667 0.333333 0.75
7 Al 0.333333 0.666667 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_Ti3Al
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 5.75468438
_cell_length_b 5.7546839783
_cell_length_c 4.6529362
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000002309
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Ti3Al
_chemical_formula_sum 'Ti6 Al2'
_cell_volume 133.444508897
_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 0.169678 0.339356 0.750000 0 . 1
Ti Ti2 1 0.339356 0.169678 0.250000 0 . 1
Ti Ti3 1 0.830322 0.169678 0.250000 0 . 1
Ti Ti4 1 0.169678 0.830322 0.750000 0 . 1
Ti Ti5 1 0.660644 0.830322 0.750000 0 . 1
Ti Ti6 1 0.830322 0.660644 0.250000 0 . 1
Al Al7 1 0.666667 0.333333 0.750000 0 . 1
Al Al8 1 0.333333 0.666667 0.250000 0 . 1
| Ti6 Al2
1.0
5.754684 0.000000 0.000000
-2.877342 4.983702 0.000000
0.000000 0.000000 4.652936
Ti Al
6 2
direct
0.169678 0.339356 0.750000 Ti
0.339356 0.169678 0.250000 Ti
0.830322 0.169678 0.250000 Ti
0.169678 0.830322 0.750000 Ti
0.660644 0.830322 0.750000 Ti
0.830322 0.660644 0.250000 Ti
0.666667 0.333333 0.750000 Al
0.333333 0.666667 0.250000 Al | 0.128737 | 60.29119 | 61.057255 | 61.823321 | 115.121072 | 115.217536 | 115.313999 | 0.274813 | [[ 6.70211717e-03 -2.55976485e-03 -1.10919744e-03 0.00000000e+00
0.00000000e+00 1.10977588e-05]
[-2.55976485e-03 6.66093125e-03 -1.10087738e-03 0.00000000e+00
0.00000000e+00 -8.94177488e-06]
[-1.10919744e-03 -1.10087738e-03 4.86313790e-03 0.00000000e+00
0.00000000e+00 -5.75066449e-07]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.66913862e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.66991889e-02 0.00000000e+00]
[ 1.10977588e-05 -8.94177488e-06 -5.75066449e-07 0.00000000e+00
0.00000000e+00 1.88789127e-02]] | [[ 1.91685972e+02 8.40337219e+01 6.27431050e+01 0.00000000e+00
0.00000000e+00 -7.09676783e-02]
[ 8.40337219e+01 1.92804174e+02 6.28120720e+01 0.00000000e+00
0.00000000e+00 4.38344450e-02]
[ 6.27431050e+01 6.28120720e+01 2.34158049e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 5.99111416e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
5.98831481e+01 0.00000000e+00]
[-7.09676783e-02 4.38344450e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 5.29692147e+01]] | [[ 1.91685972e+02 8.40337219e+01 6.27431050e+01 0.00000000e+00
0.00000000e+00 -7.09676783e-02]
[ 8.40337219e+01 1.92804174e+02 6.28120720e+01 0.00000000e+00
0.00000000e+00 4.38344450e-02]
[ 6.27431050e+01 6.28120720e+01 2.34158049e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 5.99111416e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
5.98831481e+01 0.00000000e+00]
[-7.09676783e-02 4.38344450e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 5.29692147e+01]] |
mp-1825 | Cu2Sb | 6 | 129 | 100.039253 | Full Formula (Cu4 Sb2)
Reduced Formula: Cu2Sb
abc : 4.034500 4.034500 6.145977
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- --- --------
0 Cu 0 0 0
1 Cu 0.5 0.5 0
2 Cu 0.5 0 0.265079
3 Cu 0 0.5 0.734921
4 Sb 0.5 0 0.699022
5 Sb 0 0.5 0.300978 | #\#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_Cu2Sb
_symmetry_space_group_name_H-M P4/nmm
_cell_length_a 4.03450025
_cell_length_b 4.03450025
_cell_length_c 6.14597724
_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 129
_chemical_formula_structural Cu2Sb
_chemical_formula_sum 'Cu4 Sb2'
_cell_volume 100.039253206
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Cu Cu1 1 0.000000 0.000000 0.000000 0 . 1
Cu Cu2 1 0.500000 0.500000 0.000000 0 . 1
Cu Cu3 1 0.500000 0.000000 0.265079 0 . 1
Cu Cu4 1 0.000000 0.500000 0.734921 0 . 1
Sb Sb5 1 0.500000 0.000000 0.699022 0 . 1
Sb Sb6 1 0.000000 0.500000 0.300978 0 . 1
| Cu4 Sb2
1.0
4.034500 0.000000 0.000000
0.000000 4.034500 0.000000
0.000000 0.000000 6.145977
Cu Sb
4 2
direct
0.000000 0.000000 0.000000 Cu
0.500000 0.500000 0.000000 Cu
0.500000 0.000000 0.265079 Cu
0.000000 0.500000 0.734921 Cu
0.500000 0.000000 0.699022 Sb
0.000000 0.500000 0.300978 Sb | 0.13498 | 34.14565 | 34.54136 | 34.937071 | 91.280906 | 92.152236 | 93.023566 | 0.333401 | [[ 0.01025151 -0.00215733 -0.00374555 0. 0. 0. ]
[-0.00215733 0.01025085 -0.00374527 0. 0. 0. ]
[-0.00374555 -0.00374527 0.00974912 0. 0. 0. ]
[ 0. 0. 0. 0.0278259 0. 0. ]
[ 0. 0. 0. 0. 0.02782664 0. ]
[ 0. 0. 0. 0. 0. 0.03757949]] | [[136.1496349 55.56325847 73.65323021 0. 0.
0. ]
[ 55.56325847 136.15662643 73.65364241 0. 0.
0. ]
[ 73.65323021 73.65364241 159.16557428 0. 0.
0. ]
[ 0. 0. 0. 35.93773926 0.
0. ]
[ 0. 0. 0. 0. 35.93678837
0. ]
[ 0. 0. 0. 0. 0.
26.61025738]] | [[136.1496349 55.56325847 73.65323021 0. 0.
0. ]
[ 55.56325847 136.15662643 73.65364241 0. 0.
0. ]
[ 73.65323021 73.65364241 159.16557428 0. 0.
0. ]
[ 0. 0. 0. 35.93773926 0.
0. ]
[ 0. 0. 0. 0. 35.93678837
0. ]
[ 0. 0. 0. 0. 0.
26.61025738]] |
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