material_id stringlengths 5 9 | formula stringlengths 1 14 | nsites int64 2 14 | point_group stringclasses 17
values | space_group int64 1 217 | volume float64 11.9 590 | structure stringlengths 241 794 | cif stringlengths 734 1.31k | meta stringlengths 1.13k 2.12k | poscar stringlengths 164 545 | eij_max float64 0 46.2 | log(eij_max) float64 -5.22 1.66 | v_max stringlengths 15 49 | piezoelectric_tensor stringlengths 135 267 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-22925 | AgI | 2 | -43m | 216 | 73.219583 | Full Formula (Ag1 I1)
Reduced Formula: AgI
abc : 4.695848 4.695848 4.695849
angles: 60.000002 60.000002 59.999997
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Ag 0 0 0
1 I 0.25 0.25 0.25 | #generated using pymatgen
data_AgI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69584858
_cell_length_b 4.69584857
_cell_length_c 4.69584857
_cell_angle_alpha 59.99999994
_cell_angle_beta 59.99999998
_cell_angle_gamma 59.99999995
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgI
... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-22925', u'point_group': u'-43m', u'volume': 73.21958332409856, u'kpoint_density': 2000, u'formula': u'AgI', u'poscar': u'Ag1 I1\n1.0\n4.066724 0.000000 2.347924\n1.355575 3.834144 2.347924\n0.000000 0.000000 4.695849\nAg I\n1 1\ndirect\n0.000000 0.000000 0.000000... | Ag1 I1
1.0
4.066724 0.000000 2.347924
1.355575 3.834144 2.347924
0.000000 0.000000 4.695849
Ag I
1 1
direct
0.000000 0.000000 0.000000 Ag
0.250000 0.250000 0.250000 I
| 0.091464 | -1.03875 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.15842 0. 0. ]
[ 0. 0. 0. 0. -0.15842 0. ]
[ 0. 0. 0. 0. 0. -0.15842]] |
mp-406 | CdTe | 2 | -43m | 216 | 72.827208 | Full Formula (Cd1 Te1)
Reduced Formula: CdTe
abc : 4.687446 4.687445 4.687445
angles: 59.999996 59.999998 59.999997
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Cd 0 0 0
1 Te 0.25 0.25 0.25 | #generated using pymatgen
data_CdTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68744537
_cell_length_b 4.68744537
_cell_length_c 4.68744537
_cell_angle_alpha 60.00000006
_cell_angle_beta 60.00000006
_cell_angle_gamma 60.00000008
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdT... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-406', u'point_group': u'-43m', u'volume': 72.82720794844357, u'kpoint_density': 2000, u'formula': u'CdTe', u'poscar': u'Cd1 Te1\n1.0\n4.059447 0.000000 2.343723\n1.353149 3.827283 2.343723\n0.000000 0.000000 4.687445\nCd Te\n1 1\ndirect\n0.000000 0.000000 0.00000... | Cd1 Te1
1.0
4.059447 0.000000 2.343723
1.353149 3.827283 2.343723
0.000000 0.000000 4.687445
Cd Te
1 1
direct
0.000000 0.000000 0.000000 Cd
0.250000 0.250000 0.250000 Te
| 0.004848 | -2.314437 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.00839667 0. 0. ]
[0. 0. 0. 0. 0.00839667 0. ]
[0. 0. 0. 0. 0. 0.00839667]] |
mp-1639 | BN | 2 | -43m | 216 | 11.917209 | Full Formula (B1 N1)
Reduced Formula: BN
abc : 2.563873 2.563874 2.563873
angles: 59.999994 59.999989 60.000005
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 B 0 0 0
1 N 0.25 0.25 0.25 | #generated using pymatgen
data_BN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.56387308
_cell_length_b 2.56387309
_cell_length_c 2.56387308
_cell_angle_alpha 60.00000008
_cell_angle_beta 60.00000001
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BN
_c... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-1639', u'point_group': u'-43m', u'volume': 11.917209407887151, u'kpoint_density': 2000, u'formula': u'BN', u'poscar': u'B1 N1\n1.0\n2.220379 0.000000 1.281937\n0.740126 2.093394 1.281937\n0.000000 0.000000 2.563873\nB N\n1 1\ndirect\n0.000000 0.000000 0.000000 B\... | B1 N1
1.0
2.220379 0.000000 1.281937
0.740126 2.093394 1.281937
0.000000 0.000000 2.563873
B N
1 1
direct
0.000000 0.000000 0.000000 B
0.250000 0.250000 0.250000 N
| 0.517745 | -0.285884 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.89676 0. 0. ]
[0. 0. 0. 0. 0.89676 0. ]
[0. 0. 0. 0. 0. 0.89676]] |
mp-10695 | ZnS | 2 | -43m | 216 | 40.475675 | Full Formula (Zn1 S1)
Reduced Formula: ZnS
abc : 3.853923 3.853923 3.853923
angles: 60.000007 60.000005 60.000001
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 S 0.25 0.25 0.25
1 Zn 0 0 0 | #generated using pymatgen
data_ZnS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85392300
_cell_length_b 3.85392300
_cell_length_c 3.85392300
_cell_angle_alpha 59.99999998
_cell_angle_beta 59.99999998
_cell_angle_gamma 59.99999999
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnS
... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-10695', u'point_group': u'-43m', u'volume': 40.475675140540325, u'kpoint_density': 2000, u'formula': u'ZnS', u'poscar': u'Zn1 S1\n1.0\n3.337595 0.000000 1.926961\n1.112532 3.146715 1.926961\n0.000000 0.000000 3.853923\nS Zn\n1 1\ndirect\n0.250000 0.250000 0.25000... | Zn1 S1
1.0
3.337595 0.000000 1.926961
1.112532 3.146715 1.926961
0.000000 0.000000 3.853923
S Zn
1 1
direct
0.250000 0.250000 0.250000 S
0.000000 0.000000 0.000000 Zn
| 0.030692 | -1.512975 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.05316 0. 0. ]
[0. 0. 0. 0. 0.05316 0. ]
[0. 0. 0. 0. 0. 0.05316]] |
mp-2176 | ZnTe | 2 | -43m | 216 | 59.145615 | Full Formula (Zn1 Te1)
Reduced Formula: ZnTe
abc : 4.373332 4.373332 4.373333
angles: 60.000002 60.000003 60.000005
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Zn 0 0 0
1 Te 0.25 0.25 0.25 | #generated using pymatgen
data_ZnTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37333270
_cell_length_b 4.37333270
_cell_length_c 4.37333270
_cell_angle_alpha 60.00000003
_cell_angle_beta 60.00000002
_cell_angle_gamma 59.99999998
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnT... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-2176', u'point_group': u'-43m', u'volume': 59.14561543024554, u'kpoint_density': 2000, u'formula': u'ZnTe', u'poscar': u'Zn1 Te1\n1.0\n3.787417 0.000000 2.186666\n1.262472 3.570811 2.186666\n0.000000 0.000000 4.373333\nZn Te\n1 1\ndirect\n0.000000 0.000000 0.0000... | Zn1 Te1
1.0
3.787417 0.000000 2.186666
1.262472 3.570811 2.186666
0.000000 0.000000 4.373333
Zn Te
1 1
direct
0.000000 0.000000 0.000000 Zn
0.250000 0.250000 0.250000 Te
| 0.068884 | -1.161882 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.11931 0. 0. ]
[0. 0. 0. 0. 0.11931 0. ]
[0. 0. 0. 0. 0. 0.11931]] |
mp-1986 | ZnO | 2 | -43m | 216 | 24.818433 | Full Formula (Zn1 O1)
Reduced Formula: ZnO
abc : 3.274135 3.274134 3.274134
angles: 59.999998 60.000007 60.000002
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Zn 0 0 0
1 O 0.25 0.25 0.25 | #generated using pymatgen
data_ZnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27413428
_cell_length_b 3.27413374
_cell_length_c 3.27413388
_cell_angle_alpha 59.99999861
_cell_angle_beta 60.00000406
_cell_angle_gamma 60.00000360
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO
... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-1986', u'point_group': u'-43m', u'volume': 24.81843311643088, u'kpoint_density': 2000, u'formula': u'ZnO', u'poscar': u'Zn1 O1\n1.0\n2.835484 -0.000000 1.637067\n0.945161 2.673319 1.637067\n0.000000 0.000000 3.274134\nZn O\n1 1\ndirect\n0.000000 0.000000 0.000000... | Zn1 O1
1.0
2.835484 -0.000000 1.637067
0.945161 2.673319 1.637067
0.000000 0.000000 3.274134
Zn O
1 1
direct
0.000000 0.000000 0.000000 Zn
0.250000 0.250000 0.250000 O
| 0.378684 | -0.421723 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.6559 0. 0. ]
[ 0. 0. 0. 0. -0.6559 0. ]
[ 0. 0. 0. 0. 0. -0.6559]] |
mp-1190 | ZnSe | 2 | -43m | 216 | 47.337645 | Full Formula (Zn1 Se1)
Reduced Formula: ZnSe
abc : 4.060448 4.060447 4.060447
angles: 59.999993 59.999999 59.999998
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Zn 0 0 0
1 Se 0.25 0.25 0.25 | #generated using pymatgen
data_ZnSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06044734
_cell_length_b 4.06044735
_cell_length_c 4.06044735
_cell_angle_alpha 60.00000006
_cell_angle_beta 60.00000002
_cell_angle_gamma 60.00000010
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnS... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-1190', u'point_group': u'-43m', u'volume': 47.337645428691815, u'kpoint_density': 2000, u'formula': u'ZnSe', u'poscar': u'Zn1 Se1\n1.0\n3.516451 0.000000 2.030224\n1.172150 3.315341 2.030224\n0.000000 0.000000 4.060447\nZn Se\n1 1\ndirect\n0.000000 0.000000 0.000... | Zn1 Se1
1.0
3.516451 0.000000 2.030224
1.172150 3.315341 2.030224
0.000000 0.000000 4.060447
Zn Se
1 1
direct
0.000000 0.000000 0.000000 Zn
0.250000 0.250000 0.250000 Se
| 0.032961 | -1.482 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.05709 0. 0. ]
[ 0. 0. 0. 0. -0.05709 0. ]
[ 0. 0. 0. 0. 0. -0.05709]] |
mp-1778 | BeO | 2 | -43m | 216 | 13.980548 | Full Formula (Be1 O1)
Reduced Formula: BeO
abc : 2.704040 2.704040 2.704040
angles: 59.999995 59.999996 59.999997
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Be 0 0 0
1 O 0.25 0.25 0.25 | #generated using pymatgen
data_BeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.70403971
_cell_length_b 2.70403971
_cell_length_c 2.70403971
_cell_angle_alpha 60.00000012
_cell_angle_beta 60.00000007
_cell_angle_gamma 60.00000003
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeO
... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-1778', u'point_group': u'-43m', u'volume': 13.980548086949062, u'kpoint_density': 2000, u'formula': u'BeO', u'poscar': u'Be1 O1\n1.0\n2.341767 0.000000 1.352020\n0.780589 2.207839 1.352020\n0.000000 0.000000 2.704040\nBe O\n1 1\ndirect\n0.000000 0.000000 0.000000... | Be1 O1
1.0
2.341767 0.000000 1.352020
0.780589 2.207839 1.352020
0.000000 0.000000 2.704040
Be O
1 1
direct
0.000000 0.000000 0.000000 Be
0.250000 0.250000 0.250000 O
| 0.06908 | -1.160648 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.11965 0. 0. ]
[0. 0. 0. 0. 0.11965 0. ]
[0. 0. 0. 0. 0. 0.11965]] |
mp-830 | GaN | 2 | -43m | 216 | 23.480476 | Full Formula (Ga1 N1)
Reduced Formula: GaN
abc : 3.214208 3.214208 3.214208
angles: 60.000002 60.000002 60.000001
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 N 0.25 0.25 0.25
1 Ga 0 0 0 | #generated using pymatgen
data_GaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21420792
_cell_length_b 3.21420791
_cell_length_c 3.21420792
_cell_angle_alpha 59.99999993
_cell_angle_beta 59.99999998
_cell_angle_gamma 59.99999999
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaN
... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-830', u'point_group': u'-43m', u'volume': 23.48047625009842, u'kpoint_density': 2000, u'formula': u'GaN', u'poscar': u'Ga1 N1\n1.0\n2.783586 0.000000 1.607104\n0.927862 2.624390 1.607104\n0.000000 0.000000 3.214208\nN Ga\n1 1\ndirect\n0.250000 0.250000 0.250000 N... | Ga1 N1
1.0
2.783586 0.000000 1.607104
0.927862 2.624390 1.607104
0.000000 0.000000 3.214208
N Ga
1 1
direct
0.250000 0.250000 0.250000 N
0.000000 0.000000 0.000000 Ga
| 0.074259 | -1.129251 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.12862 0. 0. ]
[0. 0. 0. 0. 0.12862 0. ]
[0. 0. 0. 0. 0. 0.12862]] |
mp-22895 | CuI | 2 | -43m | 216 | 54.931338 | Full Formula (Cu1 I1)
Reduced Formula: CuI
abc : 4.226059 4.308956 4.308955
angles: 60.000000 59.348969 59.348977
Sites (2)
# SP a b c
--- ---- -------- -------- --------
0 Cu 0.839338 0.720221 0.720221
1 I 0.075662 0.974779 0.974779 | #generated using pymatgen
data_CuI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22605871
_cell_length_b 4.30895585
_cell_length_c 4.30895549
_cell_angle_alpha 60.00000283
_cell_angle_beta 59.34897101
_cell_angle_gamma 59.34897413
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuI
... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-22895', u'point_group': u'-43m', u'volume': 54.93133765997505, u'kpoint_density': 2000, u'formula': u'CuI', u'poscar': u'Cu1 I1\n1.0\n3.635470 0.034010 2.154478\n1.243888 3.518248 2.154478\n0.000000 0.000000 4.308955\nCu I\n1 1\ndirect\n0.839338 0.720221 0.720221... | Cu1 I1
1.0
3.635470 0.034010 2.154478
1.243888 3.518248 2.154478
0.000000 0.000000 4.308955
Cu I
1 1
direct
0.839338 0.720221 0.720221 Cu
0.075662 0.974779 0.974779 I
| 0.078345 | -1.105989 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.13569667 0. 0. ]
[ 0. 0. 0. 0. -0.13569667 0. ]
[ 0. 0. 0. 0. 0. -0.13569667]] |
mp-1479 | BP | 2 | -43m | 216 | 23.499694 | Full Formula (B1 P1)
Reduced Formula: BP
abc : 3.215085 3.215085 3.215085
angles: 60.000008 60.000005 60.000006
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 B 0 0 0
1 P 0.25 0.25 0.25 | #generated using pymatgen
data_BP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21508456
_cell_length_b 3.21508456
_cell_length_c 3.21508456
_cell_angle_alpha 60.00000000
_cell_angle_beta 59.99999996
_cell_angle_gamma 59.99999995
_symmetry_Int_Tables_number 1
_chemical_formula_structural BP
_c... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-1479', u'point_group': u'-43m', u'volume': 23.499693654973573, u'kpoint_density': 2000, u'formula': u'BP', u'poscar': u'B1 P1\n1.0\n2.784345 0.000000 1.607542\n0.928115 2.625106 1.607542\n0.000000 0.000000 3.215085\nB P\n1 1\ndirect\n0.000000 0.000000 0.000000 B\... | B1 P1
1.0
2.784345 0.000000 1.607542
0.928115 2.625106 1.607542
0.000000 0.000000 3.215085
B P
1 1
direct
0.000000 0.000000 0.000000 B
0.250000 0.250000 0.250000 P
| 0.012228 | -1.912645 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.02118 0. 0. ]
[ 0. 0. 0. 0. -0.02118 0. ]
[ 0. 0. 0. 0. 0. -0.02118]] |
mp-24864 | CoO | 2 | -43m | 216 | 24.81667 | Full Formula (Co1 O1)
Reduced Formula: CoO
abc : 3.274056 3.274057 3.274057
angles: 60.000005 60.000003 59.999998
Sites (2)
# SP a b c
--- ---- ---- -------- --------
0 O 0.25 0.250001 0.250001
1 Co 0 0 0 | #generated using pymatgen
data_CoO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27405651
_cell_length_b 3.27405650
_cell_length_c 3.27405651
_cell_angle_alpha 60.00000001
_cell_angle_beta 60.00000007
_cell_angle_gamma 60.00000005
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO
... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-24864', u'point_group': u'-43m', u'volume': 24.81667047999726, u'kpoint_density': 2000, u'formula': u'CoO', u'poscar': u'Co1 O1\n1.0\n2.835416 0.000000 1.637028\n0.945139 2.673256 1.637028\n0.000000 0.000000 3.274057\nO Co\n1 1\ndirect\n0.250000 0.250001 0.250001... | Co1 O1
1.0
2.835416 0.000000 1.637028
0.945139 2.673256 1.637028
0.000000 0.000000 3.274057
O Co
1 1
direct
0.250000 0.250001 0.250001 O
0.000000 0.000000 0.000000 Co
| 0.19127 | -0.718353 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.33129 0. 0. ]
[0. 0. 0. 0. 0.33129 0. ]
[0. 0. 0. 0. 0. 0.33129]] |
mp-13032 | MgS | 2 | -43m | 216 | 46.252736 | Full Formula (Mg1 S1)
Reduced Formula: MgS
abc : 4.029188 4.029188 4.029187
angles: 59.999998 59.999999 60.000003
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Mg 0 0 0
1 S 0.25 0.25 0.25 | #generated using pymatgen
data_MgS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02918746
_cell_length_b 4.02918746
_cell_length_c 4.02918747
_cell_angle_alpha 60.00000003
_cell_angle_beta 60.00000002
_cell_angle_gamma 60.00000007
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgS
... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-13032', u'point_group': u'-43m', u'volume': 46.25273572369471, u'kpoint_density': 2000, u'formula': u'MgS', u'poscar': u'Mg1 S1\n1.0\n3.489379 0.000000 2.014594\n1.163126 3.289818 2.014594\n0.000000 0.000000 4.029187\nMg S\n1 1\ndirect\n0.000000 0.000000 0.000000... | Mg1 S1
1.0
3.489379 0.000000 2.014594
1.163126 3.289818 2.014594
0.000000 0.000000 4.029187
Mg S
1 1
direct
0.000000 0.000000 0.000000 Mg
0.250000 0.250000 0.250000 S
| 0.193647 | -0.712989 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.33540667 0. 0. ]
[0. 0. 0. 0. 0.33540667 0. ]
[0. 0. 0. 0. 0. 0.33540667]] |
mp-13031 | MgSe | 2 | -43m | 216 | 54.013827 | Full Formula (Mg1 Se1)
Reduced Formula: MgSe
abc : 4.243002 4.243002 4.243003
angles: 60.000002 60.000003 60.000005
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Mg 0 0 0
1 Se 0.25 0.25 0.25 | #generated using pymatgen
data_MgSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24300276
_cell_length_b 4.24300276
_cell_length_c 4.24300276
_cell_angle_alpha 60.00000002
_cell_angle_beta 60.00000001
_cell_angle_gamma 60.00000006
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgS... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-13031', u'point_group': u'-43m', u'volume': 54.013826564376785, u'kpoint_density': 2000, u'formula': u'MgSe', u'poscar': u'Mg1 Se1\n1.0\n3.674548 0.000000 2.121501\n1.224849 3.464397 2.121501\n0.000000 0.000000 4.243003\nMg Se\n1 1\ndirect\n0.000000 0.000000 0.00... | Mg1 Se1
1.0
3.674548 0.000000 2.121501
1.224849 3.464397 2.121501
0.000000 0.000000 4.243003
Mg Se
1 1
direct
0.000000 0.000000 0.000000 Mg
0.250000 0.250000 0.250000 Se
| 0.141287 | -0.849898 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.24471667 0. 0. ]
[ 0. 0. 0. 0. -0.24471667 0. ]
[ 0. 0. 0. 0. 0. -0.24471667]] |
mp-2469 | CdS | 2 | -43m | 216 | 52.418233 | Full Formula (Cd1 S1)
Reduced Formula: CdS
abc : 4.200804 4.200804 4.200804
angles: 60.000000 60.000000 59.999996
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 S 0.25 0.25 0.25
1 Cd 0 0 0 | #generated using pymatgen
data_CdS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20080438
_cell_length_b 4.20080438
_cell_length_c 4.20080438
_cell_angle_alpha 59.99999998
_cell_angle_beta 60.00000000
_cell_angle_gamma 59.99999998
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdS
... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-2469', u'point_group': u'-43m', u'volume': 52.418232898629206, u'kpoint_density': 2000, u'formula': u'CdS', u'poscar': u'Cd1 S1\n1.0\n3.638003 0.000000 2.100402\n1.212668 3.429942 2.100402\n0.000000 0.000000 4.200804\nS Cd\n1 1\ndirect\n0.250000 0.250000 0.250000... | Cd1 S1
1.0
3.638003 0.000000 2.100402
1.212668 3.429942 2.100402
0.000000 0.000000 4.200804
S Cd
1 1
direct
0.250000 0.250000 0.250000 S
0.000000 0.000000 0.000000 Cd
| 0.114685 | -0.940493 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.19864 0. 0. ]
[ 0. 0. 0. 0. -0.19864 0. ]
[ 0. 0. 0. 0. 0. -0.19864]] |
mp-13033 | MgTe | 2 | -43m | 216 | 69.056656 | Full Formula (Mg1 Te1)
Reduced Formula: MgTe
abc : 4.605112 4.605112 4.605112
angles: 59.999998 60.000000 60.000002
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Mg 0 0 0
1 Te 0.25 0.25 0.25 | #generated using pymatgen
data_MgTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60511183
_cell_length_b 4.60511183
_cell_length_c 4.60511182
_cell_angle_alpha 60.00000004
_cell_angle_beta 60.00000004
_cell_angle_gamma 59.99999998
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgT... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-13033', u'point_group': u'-43m', u'volume': 69.05665589678975, u'kpoint_density': 2000, u'formula': u'MgTe', u'poscar': u'Mg1 Te1\n1.0\n3.988144 0.000000 2.302556\n1.329381 3.760058 2.302556\n0.000000 0.000000 4.605112\nMg Te\n1 1\ndirect\n0.000000 0.000000 0.000... | Mg1 Te1
1.0
3.988144 0.000000 2.302556
1.329381 3.760058 2.302556
0.000000 0.000000 4.605112
Mg Te
1 1
direct
0.000000 0.000000 0.000000 Mg
0.250000 0.250000 0.250000 Te
| 0.089395 | -1.048687 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.15483667 0. 0. ]
[ 0. 0. 0. 0. -0.15483667 0. ]
[ 0. 0. 0. 0. 0. -0.15483667]] |
mp-2624 | AlSb | 2 | -43m | 216 | 60.560624 | Full Formula (Al1 Sb1)
Reduced Formula: AlSb
abc : 4.407934 4.407934 4.407934
angles: 60.000000 60.000001 59.999999
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Al 0 0 0
1 Sb 0.25 0.25 0.25 | #generated using pymatgen
data_AlSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40793431
_cell_length_b 4.40793430
_cell_length_c 4.40793431
_cell_angle_alpha 60.00000004
_cell_angle_beta 60.00000005
_cell_angle_gamma 60.00000002
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlS... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-2624', u'point_group': u'-43m', u'volume': 60.56062422119245, u'kpoint_density': 2000, u'formula': u'AlSb', u'poscar': u'Al1 Sb1\n1.0\n3.817383 0.000000 2.203967\n1.272461 3.599063 2.203967\n0.000000 0.000000 4.407934\nAl Sb\n1 1\ndirect\n0.000000 0.000000 0.0000... | Al1 Sb1
1.0
3.817383 0.000000 2.203967
1.272461 3.599063 2.203967
0.000000 0.000000 4.407934
Al Sb
1 1
direct
0.000000 0.000000 0.000000 Al
0.250000 0.250000 0.250000 Sb
| 0.056721 | -1.246256 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.09824333 0. 0. ]
[ 0. 0. 0. 0. -0.09824333 0. ]
[ 0. 0. 0. 0. 0. -0.09824333]] |
mp-22914 | CuCl | 2 | -43m | 216 | 39.467383 | Full Formula (Cu1 Cl1)
Reduced Formula: CuCl
abc : 3.821651 3.821652 3.821652
angles: 60.000002 59.999995 59.999999
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Cl 0.25 0.25 0.25
1 Cu 0 0 0 | #generated using pymatgen
data_CuCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82165174
_cell_length_b 3.82165174
_cell_length_c 3.82165174
_cell_angle_alpha 60.00000000
_cell_angle_beta 59.99999999
_cell_angle_gamma 60.00000001
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuC... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-22914', u'point_group': u'-43m', u'volume': 39.46738265036693, u'kpoint_density': 2000, u'formula': u'CuCl', u'poscar': u'Cu1 Cl1\n1.0\n3.309647 0.000000 1.910826\n1.103216 3.120366 1.910826\n0.000000 0.000000 3.821652\nCl Cu\n1 1\ndirect\n0.250000 0.250000 0.250... | Cu1 Cl1
1.0
3.309647 0.000000 1.910826
1.103216 3.120366 1.910826
0.000000 0.000000 3.821652
Cl Cu
1 1
direct
0.250000 0.250000 0.250000 Cl
0.000000 0.000000 0.000000 Cu
| 0.30995 | -0.508708 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.53685 0. 0. ]
[ 0. 0. 0. 0. -0.53685 0. ]
[ 0. 0. 0. 0. 0. -0.53685]] |
mp-8062 | SiC | 2 | -43m | 216 | 21.000596 | Full Formula (Si1 C1)
Reduced Formula: SiC
abc : 3.096817 3.096816 3.096817
angles: 60.000004 60.000006 60.000001
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 C 0 0 0
1 Si 0.25 0.25 0.25 | #generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09681696
_cell_length_b 3.09681696
_cell_length_c 3.09681696
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000002
_cell_angle_gamma 60.00000005
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC
... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-8062', u'point_group': u'-43m', u'volume': 21.00059564146384, u'kpoint_density': 2000, u'formula': u'SiC', u'poscar': u'Si1 C1\n1.0\n2.681922 0.000000 1.548408\n0.893974 2.528540 1.548408\n0.000000 0.000000 3.096817\nC Si\n1 1\ndirect\n0.000000 0.000000 0.000000 ... | Si1 C1
1.0
2.681922 0.000000 1.548408
0.893974 2.528540 1.548408
0.000000 0.000000 3.096817
C Si
1 1
direct
0.000000 0.000000 0.000000 C
0.250000 0.250000 0.250000 Si
| 0.083797 | -1.076772 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.14514 0. 0. ]
[0. 0. 0. 0. 0.14514 0. ]
[0. 0. 0. 0. 0. 0.14514]] |
mp-22913 | CuBr | 2 | -43m | 216 | 46.274259 | Full Formula (Cu1 Br1)
Reduced Formula: CuBr
abc : 4.029812 4.029812 4.029812
angles: 60.000003 60.000003 59.999997
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Cu 0.25 0.25 0.25
1 Br 0 0 0 | #generated using pymatgen
data_CuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02981234
_cell_length_b 4.02981234
_cell_length_c 4.02981235
_cell_angle_alpha 60.00000002
_cell_angle_beta 60.00000001
_cell_angle_gamma 60.00000002
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuB... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-22913', u'point_group': u'-43m', u'volume': 46.27425878205889, u'kpoint_density': 2000, u'formula': u'CuBr', u'poscar': u'Cu1 Br1\n1.0\n3.489920 0.000000 2.014906\n1.163307 3.290328 2.014906\n0.000000 0.000000 4.029812\nCu Br\n1 1\ndirect\n0.250000 0.250000 0.250... | Cu1 Br1
1.0
3.489920 0.000000 2.014906
1.163307 3.290328 2.014906
0.000000 0.000000 4.029812
Cu Br
1 1
direct
0.250000 0.250000 0.250000 Cu
0.000000 0.000000 0.000000 Br
| 0.179525 | -0.745875 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.31094667 0. 0. ]
[ 0. 0. 0. 0. -0.31094667 0. ]
[ 0. 0. 0. 0. 0. -0.31094667]] |
mp-1700 | AlN | 2 | -43m | 216 | 21.316978 | Full Formula (Al1 N1)
Reduced Formula: AlN
abc : 3.112291 3.112291 3.112291
angles: 59.999992 59.999991 59.999995
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 N 0.25 0.25 0.25
1 Al 0 0 0 | #generated using pymatgen
data_AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11229112
_cell_length_b 3.11229112
_cell_length_c 3.11229112
_cell_angle_alpha 60.00000002
_cell_angle_beta 59.99999996
_cell_angle_gamma 59.99999997
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlN
... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-1700', u'point_group': u'-43m', u'volume': 21.316978277503637, u'kpoint_density': 2000, u'formula': u'AlN', u'poscar': u'Al1 N1\n1.0\n2.695323 0.000000 1.556146\n0.898441 2.541175 1.556146\n0.000000 0.000000 3.112291\nN Al\n1 1\ndirect\n0.250000 0.250000 0.250000... | Al1 N1
1.0
2.695323 0.000000 1.556146
0.898441 2.541175 1.556146
0.000000 0.000000 3.112291
N Al
1 1
direct
0.250000 0.250000 0.250000 N
0.000000 0.000000 0.000000 Al
| 0.285852 | -0.543859 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.49511 0. 0. ]
[0. 0. 0. 0. 0.49511 0. ]
[0. 0. 0. 0. 0. 0.49511]] |
mp-2691 | CdSe | 2 | -43m | 216 | 59.952796 | Full Formula (Cd1 Se1)
Reduced Formula: CdSe
abc : 4.393138 4.393138 4.393138
angles: 60.000000 59.999999 59.999996
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Se 0.25 0.25 0.25
1 Cd 0 0 0 | #generated using pymatgen
data_CdSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39313768
_cell_length_b 4.39313768
_cell_length_c 4.39313767
_cell_angle_alpha 59.99999997
_cell_angle_beta 59.99999998
_cell_angle_gamma 59.99999997
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdS... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-2691', u'point_group': u'-43m', u'volume': 59.9527961018206, u'kpoint_density': 2000, u'formula': u'CdSe', u'poscar': u'Cd1 Se1\n1.0\n3.804569 0.000000 2.196569\n1.268190 3.586982 2.196569\n0.000000 0.000000 4.393138\nSe Cd\n1 1\ndirect\n0.250000 0.250000 0.25000... | Cd1 Se1
1.0
3.804569 0.000000 2.196569
1.268190 3.586982 2.196569
0.000000 0.000000 4.393138
Se Cd
1 1
direct
0.250000 0.250000 0.250000 Se
0.000000 0.000000 0.000000 Cd
| 0.042499 | -1.371621 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.07361 0. 0. ]
[ 0. 0. 0. 0. -0.07361 0. ]
[ 0. 0. 0. 0. 0. -0.07361]] |
mp-2490 | GaP | 2 | -43m | 216 | 41.736859 | Full Formula (Ga1 P1)
Reduced Formula: GaP
abc : 3.893543 3.893542 3.893543
angles: 60.000002 60.000005 60.000001
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 P 0.25 0.25 0.25
1 Ga 0 0 0 | #generated using pymatgen
data_GaP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89354250
_cell_length_b 3.89354250
_cell_length_c 3.89354250
_cell_angle_alpha 60.00000002
_cell_angle_beta 60.00000003
_cell_angle_gamma 59.99999996
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaP
... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-2490', u'point_group': u'-43m', u'volume': 41.73685895299886, u'kpoint_density': 2000, u'formula': u'GaP', u'poscar': u'Ga1 P1\n1.0\n3.371907 0.000000 1.946771\n1.123969 3.179064 1.946771\n0.000000 0.000000 3.893543\nP Ga\n1 1\ndirect\n0.250000 0.250000 0.250000 ... | Ga1 P1
1.0
3.371907 0.000000 1.946771
1.123969 3.179064 1.946771
0.000000 0.000000 3.893543
P Ga
1 1
direct
0.250000 0.250000 0.250000 P
0.000000 0.000000 0.000000 Ga
| 0.117793 | -0.928881 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.20402333 0. 0. ]
[0. 0. 0. 0. 0.20402333 0. ]
[0. 0. 0. 0. 0. 0.20402333]] |
mp-2172 | AlAs | 2 | -43m | 216 | 47.125661 | Full Formula (Al1 As1)
Reduced Formula: AlAs
abc : 4.054378 4.054377 4.054377
angles: 59.999995 59.999998 59.999995
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Al 0 0 0
1 As 0.25 0.25 0.25 | #generated using pymatgen
data_AlAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05437719
_cell_length_b 4.05437719
_cell_length_c 4.05437719
_cell_angle_alpha 59.99999991
_cell_angle_beta 59.99999992
_cell_angle_gamma 59.99999994
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlA... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-2172', u'point_group': u'-43m', u'volume': 47.12566057794863, u'kpoint_density': 2000, u'formula': u'AlAs', u'poscar': u'Al1 As1\n1.0\n3.511194 0.000000 2.027189\n1.170398 3.310385 2.027189\n0.000000 0.000000 4.054377\nAl As\n1 1\ndirect\n0.000000 0.000000 0.0000... | Al1 As1
1.0
3.511194 0.000000 2.027189
1.170398 3.310385 2.027189
0.000000 0.000000 4.054377
Al As
1 1
direct
0.000000 0.000000 0.000000 Al
0.250000 0.250000 0.250000 As
| 0.044071 | -1.355847 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.07633333 0. 0. ]
[ 0. 0. 0. 0. -0.07633333 0. ]
[ 0. 0. 0. 0. 0. -0.07633333]] |
mp-10044 | BAs | 2 | -43m | 216 | 27.982032 | Full Formula (B1 As1)
Reduced Formula: BAs
abc : 3.407727 3.407726 3.407727
angles: 60.000004 60.000006 60.000002
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 B 0.25 0.25 0.25
1 As 0 0 0 | #generated using pymatgen
data_BAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40772664
_cell_length_b 3.40772664
_cell_length_c 3.40772664
_cell_angle_alpha 60.00000001
_cell_angle_beta 60.00000001
_cell_angle_gamma 59.99999995
_symmetry_Int_Tables_number 1
_chemical_formula_structural BAs
... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-10044', u'point_group': u'-43m', u'volume': 27.982032094119386, u'kpoint_density': 2000, u'formula': u'BAs', u'poscar': u'B1 As1\n1.0\n2.951178 0.000000 1.703863\n0.983726 2.782397 1.703863\n0.000000 0.000000 3.407727\nB As\n1 1\ndirect\n0.250000 0.250000 0.25000... | B1 As1
1.0
2.951178 0.000000 1.703863
0.983726 2.782397 1.703863
0.000000 0.000000 3.407727
B As
1 1
direct
0.250000 0.250000 0.250000 B
0.000000 0.000000 0.000000 As
| 0.027774 | -1.556362 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.04810667 0. 0. ]
[ 0. 0. 0. 0. -0.04810667 0. ]
[ 0. 0. 0. 0. 0. -0.04810667]] |
mp-422 | BeS | 2 | -43m | 216 | 28.955805 | Full Formula (Be1 S1)
Reduced Formula: BeS
abc : 3.446806 3.446807 3.446806
angles: 60.000005 60.000004 60.000009
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Be 0 0 0
1 S 0.25 0.25 0.25 | #generated using pymatgen
data_BeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44680630
_cell_length_b 3.44680630
_cell_length_c 3.44680631
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000002
_cell_angle_gamma 60.00000005
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeS
... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-422', u'point_group': u'-43m', u'volume': 28.95580465698078, u'kpoint_density': 2000, u'formula': u'BeS', u'poscar': u'Be1 S1\n1.0\n2.985022 0.000000 1.723403\n0.995007 2.814306 1.723403\n0.000000 0.000000 3.446806\nBe S\n1 1\ndirect\n0.000000 0.000000 0.000000 B... | Be1 S1
1.0
2.985022 0.000000 1.723403
0.995007 2.814306 1.723403
0.000000 0.000000 3.446806
Be S
1 1
direct
0.000000 0.000000 0.000000 Be
0.250000 0.250000 0.250000 S
| 0.110072 | -0.958323 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.19065 0. 0. ]
[ 0. 0. 0. 0. -0.19065 0. ]
[ 0. 0. 0. 0. 0. -0.19065]] |
mp-20351 | InP | 2 | -43m | 216 | 52.839983 | Full Formula (In1 P1)
Reduced Formula: InP
abc : 4.212040 4.212041 4.212041
angles: 60.000004 60.000002 60.000008
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 P 0.25 0.25 0.25
1 In 0 0 0 | #generated using pymatgen
data_InP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21204068
_cell_length_b 4.21204068
_cell_length_c 4.21204068
_cell_angle_alpha 59.99999997
_cell_angle_beta 60.00000000
_cell_angle_gamma 59.99999998
_symmetry_Int_Tables_number 1
_chemical_formula_structural InP
... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-20351', u'point_group': u'-43m', u'volume': 52.83998339624193, u'kpoint_density': 2000, u'formula': u'InP', u'poscar': u'In1 P1\n1.0\n3.647734 0.000000 2.106020\n1.215911 3.439117 2.106020\n0.000000 0.000000 4.212041\nP In\n1 1\ndirect\n0.250000 0.250000 0.250000... | In1 P1
1.0
3.647734 0.000000 2.106020
1.215911 3.439117 2.106020
0.000000 0.000000 4.212041
P In
1 1
direct
0.250000 0.250000 0.250000 P
0.000000 0.000000 0.000000 In
| 0.057048 | -1.24376 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.09881 0. 0. ]
[ 0. 0. 0. 0. -0.09881 0. ]
[ 0. 0. 0. 0. 0. -0.09881]] |
mp-1550 | AlP | 2 | -43m | 216 | 41.755331 | Full Formula (Al1 P1)
Reduced Formula: AlP
abc : 3.894117 3.894117 3.894117
angles: 60.000005 60.000005 59.999999
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Al 0 0 0
1 P 0.25 0.25 0.25 | #generated using pymatgen
data_AlP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89411682
_cell_length_b 3.89411682
_cell_length_c 3.89411682
_cell_angle_alpha 60.00000001
_cell_angle_beta 59.99999999
_cell_angle_gamma 59.99999997
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlP
... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-1550', u'point_group': u'-43m', u'volume': 41.75533088564775, u'kpoint_density': 2000, u'formula': u'AlP', u'poscar': u'Al1 P1\n1.0\n3.372404 0.000000 1.947058\n1.124135 3.179533 1.947058\n0.000000 0.000000 3.894117\nAl P\n1 1\ndirect\n0.000000 0.000000 0.000000 ... | Al1 P1
1.0
3.372404 0.000000 1.947058
1.124135 3.179533 1.947058
0.000000 0.000000 3.894117
Al P
1 1
direct
0.000000 0.000000 0.000000 Al
0.250000 0.250000 0.250000 P
| 0.000358 | -3.446117 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.00062 0. 0. ]
[ 0. 0. 0. 0. -0.00062 0. ]
[ 0. 0. 0. 0. 0. -0.00062]] |
mp-252 | BeTe | 2 | -43m | 216 | 45.505512 | Full Formula (Be1 Te1)
Reduced Formula: BeTe
abc : 4.007372 4.007372 4.007372
angles: 60.000004 60.000000 59.999999
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Be 0 0 0
1 Te 0.25 0.25 0.25 | #generated using pymatgen
data_BeTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00737208
_cell_length_b 4.00737208
_cell_length_c 4.00737207
_cell_angle_alpha 59.99999998
_cell_angle_beta 59.99999997
_cell_angle_gamma 60.00000003
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeT... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-252', u'point_group': u'-43m', u'volume': 45.505511938658934, u'kpoint_density': 2000, u'formula': u'BeTe', u'poscar': u'Be1 Te1\n1.0\n3.470486 0.000000 2.003686\n1.156829 3.272006 2.003686\n0.000000 0.000000 4.007372\nBe Te\n1 1\ndirect\n0.000000 0.000000 0.0000... | Be1 Te1
1.0
3.470486 0.000000 2.003686
1.156829 3.272006 2.003686
0.000000 0.000000 4.007372
Be Te
1 1
direct
0.000000 0.000000 0.000000 Be
0.250000 0.250000 0.250000 Te
| 0.097226 | -1.012218 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.1684 0. 0. ]
[ 0. 0. 0. 0. -0.1684 0. ]
[ 0. 0. 0. 0. 0. -0.1684]] |
mp-1541 | BeSe | 2 | -43m | 216 | 34.823676 | Full Formula (Be1 Se1)
Reduced Formula: BeSe
abc : 3.665472 3.665472 3.665472
angles: 59.999998 60.000001 59.999993
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Be 0 0 0
1 Se 0.25 0.25 0.25 | #generated using pymatgen
data_BeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66547171
_cell_length_b 3.66547171
_cell_length_c 3.66547171
_cell_angle_alpha 59.99999994
_cell_angle_beta 59.99999995
_cell_angle_gamma 59.99999996
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeS... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-1541', u'point_group': u'-43m', u'volume': 34.823676411618, u'kpoint_density': 2000, u'formula': u'BeSe', u'poscar': u'Be1 Se1\n1.0\n3.174392 0.000000 1.832736\n1.058131 2.992845 1.832736\n0.000000 0.000000 3.665472\nBe Se\n1 1\ndirect\n0.000000 0.000000 0.000000... | Be1 Se1
1.0
3.174392 0.000000 1.832736
1.058131 2.992845 1.832736
0.000000 0.000000 3.665472
Be Se
1 1
direct
0.000000 0.000000 0.000000 Be
0.250000 0.250000 0.250000 Se
| 0.120108 | -0.920428 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.20803333 0. 0. ]
[0. 0. 0. 0. 0.20803333 0. ]
[0. 0. 0. 0. 0. 0.20803333]] |
mp-866291 | AgBr | 2 | -43m | 216 | 63.400434 | Full Formula (Ag1 Br1)
Reduced Formula: AgBr
abc : 4.475784 4.475784 4.475784
angles: 60.000000 60.000000 60.000000
Sites (2)
# SP a b c
--- ---- ---- ---- ----
0 Ag 0 0 0
1 Br 0.25 0.25 0.25 | #generated using pymatgen
data_AgBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47578357
_cell_length_b 4.47578357
_cell_length_c 4.47578357
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgB... | {u'nsites': 2, u'space_group': 216, u'material_id': u'mp-866291', u'point_group': u'-43m', u'volume': 63.400434450458114, u'kpoint_density': 2000, u'formula': u'AgBr', u'poscar': u'Ag1 Br1\n1.0\n0.000000 3.164857 3.164857\n3.164857 0.000000 3.164857\n3.164857 3.164857 0.000000\nAg Br\n1 1\ndirect\n0.000000 0.000000 0.0... | Ag1 Br1
1.0
0.000000 3.164857 3.164857
3.164857 0.000000 3.164857
3.164857 3.164857 0.000000
Ag Br
1 1
direct
0.000000 0.000000 0.000000 Ag
0.250000 0.250000 0.250000 Br
| 0.14651 | -0.834133 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.25376333 0. 0. ]
[ 0. 0. 0. 0. -0.25376333 0. ]
[ 0. 0. 0. 0. 0. -0.25376333]] |
mp-3161 | LiAlSi | 3 | -43m | 216 | 52.355256 | Full Formula (Li1 Al1 Si1)
Reduced Formula: LiAlSi
abc : 4.199122 4.199121 4.199121
angles: 59.999995 59.999998 59.999996
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Li 0.5 0.5 0.5
1 Al 0 0 0
2 Si 0.25 0.25 0.25 | #generated using pymatgen
data_LiAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19912138
_cell_length_b 4.19912138
_cell_length_c 4.19912139
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000001
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-3161', u'point_group': u'-43m', u'volume': 52.35525619085283, u'kpoint_density': 2000, u'formula': u'LiAlSi', u'poscar': u'Li1 Al1 Si1\n1.0\n3.636546 0.000000 2.099561\n1.212182 3.428568 2.099561\n0.000000 0.000000 4.199121\nLi Al Si\n1 1 1\ndirect\n0.500000 0.50... | Li1 Al1 Si1
1.0
3.636546 0.000000 2.099561
1.212182 3.428568 2.099561
0.000000 0.000000 4.199121
Li Al Si
1 1 1
direct
0.500000 0.500000 0.500000 Li
0.000000 0.000000 0.000000 Al
0.250000 0.250000 0.250000 Si
| 0.283006 | -0.548204 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.49018 0. 0. ]
[0. 0. 0. 0. 0.49018 0. ]
[0. 0. 0. 0. 0. 0.49018]] |
mp-9124 | LiZnAs | 3 | -43m | 216 | 53.42093 | Full Formula (Li1 Zn1 As1)
Reduced Formula: LiZnAs
abc : 4.227421 4.227421 4.227421
angles: 60.000006 60.000006 60.000009
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Li 0.25 0.25 0.25
1 Zn 0.75 0.75 0.75
2 As 0 0 0 | #generated using pymatgen
data_LiZnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22742080
_cell_length_b 4.22742080
_cell_length_c 4.22742080
_cell_angle_alpha 60.00000001
_cell_angle_beta 60.00000003
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-9124', u'point_group': u'-43m', u'volume': 53.420929779528215, u'kpoint_density': 2000, u'formula': u'LiZnAs', u'poscar': u'Li1 Zn1 As1\n1.0\n3.661054 0.000000 2.113710\n1.220351 3.451675 2.113710\n0.000000 0.000000 4.227421\nLi Zn As\n1 1 1\ndirect\n0.250000 0.2... | Li1 Zn1 As1
1.0
3.661054 0.000000 2.113710
1.220351 3.451675 2.113710
0.000000 0.000000 4.227421
Li Zn As
1 1 1
direct
0.250000 0.250000 0.250000 Li
0.750000 0.750000 0.750000 Zn
0.000000 0.000000 0.000000 As
| 0.422794 | -0.373871 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.7323 0. 0. ]
[0. 0. 0. 0. 0.7323 0. ]
[0. 0. 0. 0. 0. 0.7323]] |
mp-4174 | HoNiSb | 3 | -43m | 216 | 63.423291 | Full Formula (Ho1 Ni1 Sb1)
Reduced Formula: HoNiSb
abc : 4.476322 4.476322 4.476321
angles: 59.999997 59.999996 59.999994
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Ni 0.25 0.25 0.25
1 Sb 0 0 0
2 Ho 0.5 0.5 0.5 | #generated using pymatgen
data_HoNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47632134
_cell_length_b 4.47632134
_cell_length_c 4.47632135
_cell_angle_alpha 60.00000001
_cell_angle_beta 60.00000003
_cell_angle_gamma 59.99999996
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-4174', u'point_group': u'-43m', u'volume': 63.42329050844341, u'kpoint_density': 2000, u'formula': u'HoNiSb', u'poscar': u'Ho1 Ni1 Sb1\n1.0\n3.876608 0.000000 2.238161\n1.292203 3.654901 2.238161\n0.000000 0.000000 4.476321\nNi Sb Ho\n1 1 1\ndirect\n0.250000 0.25... | Ho1 Ni1 Sb1
1.0
3.876608 0.000000 2.238161
1.292203 3.654901 2.238161
0.000000 0.000000 4.476321
Ni Sb Ho
1 1 1
direct
0.250000 0.250000 0.250000 Ni
0.000000 0.000000 0.000000 Sb
0.500000 0.500000 0.500000 Ho
| 0.134952 | -0.869821 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.23374333 0. 0. ]
[ 0. 0. 0. 0. -0.23374333 0. ]
[ 0. 0. 0. 0. 0. -0.23374333]] |
mp-505297 | NbSbRu | 3 | -43m | 216 | 59.643355 | Full Formula (Nb1 Sb1 Ru1)
Reduced Formula: NbSbRu
abc : 4.385566 4.385566 4.385567
angles: 60.000003 60.000003 60.000002
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Nb 0 0 0
1 Ru 0.25 0.25 0.25
2 Sb 0.5 0.5 0.5 | #generated using pymatgen
data_NbSbRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38556632
_cell_length_b 4.38556628
_cell_length_c 4.38556687
_cell_angle_alpha 59.99999564
_cell_angle_beta 59.99999595
_cell_angle_gamma 59.99999694
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-505297', u'point_group': u'-43m', u'volume': 59.643354894567125, u'kpoint_density': 2000, u'formula': u'NbSbRu', u'poscar': u'Nb1 Sb1 Ru1\n1.0\n3.798012 0.000000 2.192783\n1.266004 3.580800 2.192783\n0.000000 0.000000 4.385567\nNb Ru Sb\n1 1 1\ndirect\n0.000000 0... | Nb1 Sb1 Ru1
1.0
3.798012 0.000000 2.192783
1.266004 3.580800 2.192783
0.000000 0.000000 4.385567
Nb Ru Sb
1 1 1
direct
0.000000 0.000000 0.000000 Nb
0.250000 0.250000 0.250000 Ru
0.500000 0.500000 0.500000 Sb
| 0.837337 | -0.0771 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -1.45031 0. 0. ]
[ 0. 0. 0. 0. -1.45031 0. ]
[ 0. 0. 0. 0. 0. -1.45031]] |
mp-9437 | NbFeSb | 3 | -43m | 216 | 53.167114 | Full Formula (Nb1 Fe1 Sb1)
Reduced Formula: NbFeSb
abc : 4.220715 4.220715 4.220715
angles: 59.999991 59.999991 59.999998
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Fe 0.25 0.25 0.25
1 Nb 0 0 0
2 Sb 0.5 0.5 0.5 | #generated using pymatgen
data_NbFeSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22071500
_cell_length_b 4.22071499
_cell_length_c 4.22071499
_cell_angle_alpha 59.99999996
_cell_angle_beta 59.99999999
_cell_angle_gamma 59.99999996
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-9437', u'point_group': u'-43m', u'volume': 53.1671135998074, u'kpoint_density': 2000, u'formula': u'NbFeSb', u'poscar': u'Nb1 Fe1 Sb1\n1.0\n3.655246 0.000000 2.110358\n1.218415 3.446199 2.110358\n0.000000 0.000000 4.220715\nFe Nb Sb\n1 1 1\ndirect\n0.250000 0.250... | Nb1 Fe1 Sb1
1.0
3.655246 0.000000 2.110358
1.218415 3.446199 2.110358
0.000000 0.000000 4.220715
Fe Nb Sb
1 1 1
direct
0.250000 0.250000 0.250000 Fe
0.000000 0.000000 0.000000 Nb
0.500000 0.500000 0.500000 Sb
| 1.338533 | 0.126629 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -2.31840667 0. 0. ]
[ 0. 0. 0. 0. -2.31840667 0. ]
[ 0. 0. 0. 0. 0. -2.31840667]] |
mp-7575 | LiZnN | 3 | -43m | 216 | 30.059617 | Full Formula (Li1 Zn1 N1)
Reduced Formula: LiZnN
abc : 3.490059 3.490060 3.490059
angles: 59.999998 59.999995 60.000005
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Li 0.25 0.25 0.25
1 N 0 0 0
2 Zn 0.75 0.75 0.75 | #generated using pymatgen
data_LiZnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49005936
_cell_length_b 3.49005937
_cell_length_c 3.49005937
_cell_angle_alpha 60.00000005
_cell_angle_beta 60.00000003
_cell_angle_gamma 59.99999999
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-7575', u'point_group': u'-43m', u'volume': 30.05961719712393, u'kpoint_density': 2000, u'formula': u'LiZnN', u'poscar': u'Li1 Zn1 N1\n1.0\n3.022480 0.000000 1.745030\n1.007493 2.849622 1.745030\n0.000000 0.000000 3.490059\nLi N Zn\n1 1 1\ndirect\n0.250000 0.25000... | Li1 Zn1 N1
1.0
3.022480 0.000000 1.745030
1.007493 2.849622 1.745030
0.000000 0.000000 3.490059
Li N Zn
1 1 1
direct
0.250000 0.250000 0.250000 Li
0.000000 0.000000 0.000000 N
0.750000 0.750000 0.750000 Zn
| 0.293646 | -0.532176 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.50861 0. 0. ]
[ 0. 0. 0. 0. -0.50861 0. ]
[ 0. 0. 0. 0. 0. -0.50861]] |
mp-3716 | TbNiSb | 3 | -43m | 216 | 64.622632 | Full Formula (Tb1 Ni1 Sb1)
Reduced Formula: TbNiSb
abc : 4.504361 4.504362 4.504361
angles: 59.999998 59.999994 60.000000
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Ni 0.25 0.25 0.25
1 Sb 0 0 0
2 Tb 0.5 0.5 0.5 | #generated using pymatgen
data_TbNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50436124
_cell_length_b 4.50436124
_cell_length_c 4.50436123
_cell_angle_alpha 60.00000000
_cell_angle_beta 59.99999999
_cell_angle_gamma 59.99999996
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-3716', u'point_group': u'-43m', u'volume': 64.62263150024994, u'kpoint_density': 2000, u'formula': u'TbNiSb', u'poscar': u'Tb1 Ni1 Sb1\n1.0\n3.900891 0.000000 2.252181\n1.300297 3.677796 2.252181\n0.000000 0.000000 4.504361\nNi Sb Tb\n1 1 1\ndirect\n0.250000 0.25... | Tb1 Ni1 Sb1
1.0
3.900891 0.000000 2.252181
1.300297 3.677796 2.252181
0.000000 0.000000 4.504361
Ni Sb Tb
1 1 1
direct
0.250000 0.250000 0.250000 Ni
0.000000 0.000000 0.000000 Sb
0.500000 0.500000 0.500000 Tb
| 0.164743 | -0.783193 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.28534333 0. 0. ]
[ 0. 0. 0. 0. -0.28534333 0. ]
[ 0. 0. 0. 0. 0. -0.28534333]] |
mp-3432 | ScNiSb | 3 | -43m | 216 | 57.045654 | Full Formula (Sc1 Ni1 Sb1)
Reduced Formula: ScNiSb
abc : 4.320950 4.320949 4.320949
angles: 59.999995 59.999997 59.999991
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Sc 0.5 0.5 0.5
1 Ni 0.25 0.25 0.25
2 Sb 0 0 0 | #generated using pymatgen
data_ScNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32094947
_cell_length_b 4.32094947
_cell_length_c 4.32094947
_cell_angle_alpha 59.99999995
_cell_angle_beta 59.99999995
_cell_angle_gamma 59.99999997
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-3432', u'point_group': u'-43m', u'volume': 57.045654235046065, u'kpoint_density': 2000, u'formula': u'ScNiSb', u'poscar': u'Sc1 Ni1 Sb1\n1.0\n3.742052 0.000000 2.160475\n1.247351 3.528040 2.160475\n0.000000 0.000000 4.320949\nSc Ni Sb\n1 1 1\ndirect\n0.500000 0.5... | Sc1 Ni1 Sb1
1.0
3.742052 0.000000 2.160475
1.247351 3.528040 2.160475
0.000000 0.000000 4.320949
Sc Ni Sb
1 1 1
direct
0.500000 0.500000 0.500000 Sc
0.250000 0.250000 0.250000 Ni
0.000000 0.000000 0.000000 Sb
| 0.074347 | -1.128737 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.12877333 0. 0. ]
[ 0. 0. 0. 0. -0.12877333 0. ]
[ 0. 0. 0. 0. 0. -0.12877333]] |
mp-5967 | TiCoSb | 3 | -43m | 216 | 51.176825 | Full Formula (Ti1 Co1 Sb1)
Reduced Formula: TiCoSb
abc : 4.167376 4.167377 4.167377
angles: 60.000005 60.000004 60.000004
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Ti 0 0 0
1 Co 0.25 0.25 0.25
2 Sb 0.5 0.5 0.5 | #generated using pymatgen
data_TiCoSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16737690
_cell_length_b 4.16737690
_cell_length_c 4.16737690
_cell_angle_alpha 60.00000000
_cell_angle_beta 59.99999998
_cell_angle_gamma 59.99999996
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-5967', u'point_group': u'-43m', u'volume': 51.1768253795958, u'kpoint_density': 2000, u'formula': u'TiCoSb', u'poscar': u'Ti1 Co1 Sb1\n1.0\n3.609054 0.000000 2.083688\n1.203018 3.402649 2.083688\n0.000000 0.000000 4.167377\nTi Co Sb\n1 1 1\ndirect\n0.000000 0.000... | Ti1 Co1 Sb1
1.0
3.609054 0.000000 2.083688
1.203018 3.402649 2.083688
0.000000 0.000000 4.167377
Ti Co Sb
1 1 1
direct
0.000000 0.000000 0.000000 Ti
0.250000 0.250000 0.250000 Co
0.500000 0.500000 0.500000 Sb
| 0.651209 | -0.18628 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -1.12792667 0. 0. ]
[ 0. 0. 0. 0. -1.12792667 0. ]
[ 0. 0. 0. 0. 0. -1.12792667]] |
mp-10623 | ThSbRh | 3 | -43m | 216 | 76.177594 | Full Formula (Th1 Sb1 Rh1)
Reduced Formula: ThSbRh
abc : 4.758252 4.758252 4.758252
angles: 59.999997 59.999999 59.999997
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Rh 0.25 0.25 0.25
1 Sb 0.5 0.5 0.5
2 Th 0 0 0 | #generated using pymatgen
data_ThSbRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75825176
_cell_length_b 4.75825176
_cell_length_c 4.75825175
_cell_angle_alpha 59.99999999
_cell_angle_beta 59.99999999
_cell_angle_gamma 59.99999995
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-10623', u'point_group': u'-43m', u'volume': 76.1775939473061, u'kpoint_density': 2000, u'formula': u'ThSbRh', u'poscar': u'Th1 Sb1 Rh1\n1.0\n4.120767 0.000000 2.379126\n1.373589 3.885096 2.379126\n0.000000 0.000000 4.758252\nRh Sb Th\n1 1 1\ndirect\n0.250000 0.25... | Th1 Sb1 Rh1
1.0
4.120767 0.000000 2.379126
1.373589 3.885096 2.379126
0.000000 0.000000 4.758252
Rh Sb Th
1 1 1
direct
0.250000 0.250000 0.250000 Rh
0.500000 0.500000 0.500000 Sb
0.000000 0.000000 0.000000 Th
| 0.136235 | -0.865711 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.23596667 0. 0. ]
[ 0. 0. 0. 0. -0.23596667 0. ]
[ 0. 0. 0. 0. 0. -0.23596667]] |
mp-4510 | DyNiSb | 3 | -43m | 216 | 63.957433 | Full Formula (Dy1 Ni1 Sb1)
Reduced Formula: DyNiSb
abc : 4.488852 4.488853 4.488853
angles: 60.000004 60.000001 60.000004
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Ni 0.25 0.25 0.25
1 Sb 0 0 0
2 Dy 0.5 0.5 0.5 | #generated using pymatgen
data_DyNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48885257
_cell_length_b 4.48885256
_cell_length_c 4.48885257
_cell_angle_alpha 60.00000002
_cell_angle_beta 60.00000006
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-4510', u'point_group': u'-43m', u'volume': 63.9574333756277, u'kpoint_density': 2000, u'formula': u'DyNiSb', u'poscar': u'Dy1 Ni1 Sb1\n1.0\n3.887460 0.000000 2.244426\n1.295820 3.665133 2.244426\n0.000000 0.000000 4.488853\nNi Sb Dy\n1 1 1\ndirect\n0.250000 0.250... | Dy1 Ni1 Sb1
1.0
3.887460 0.000000 2.244426
1.295820 3.665133 2.244426
0.000000 0.000000 4.488853
Ni Sb Dy
1 1 1
direct
0.250000 0.250000 0.250000 Ni
0.000000 0.000000 0.000000 Sb
0.500000 0.500000 0.500000 Dy
| 0.154928 | -0.80987 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.26834333 0. 0. ]
[0. 0. 0. 0. 0.26834333 0. ]
[0. 0. 0. 0. 0. 0.26834333]] |
mp-22786 | ThNiSn | 3 | -43m | 216 | 71.323268 | Full Formula (Th1 Ni1 Sn1)
Reduced Formula: ThNiSn
abc : 4.654955 4.654954 4.654954
angles: 60.000001 60.000004 59.999996
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Ni 0 0 0
1 Sn 0.25 0.25 0.25
2 Th 0.75 0.75 0.75 | #generated using pymatgen
data_ThNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65495419
_cell_length_b 4.65495419
_cell_length_c 4.65495419
_cell_angle_alpha 59.99999995
_cell_angle_beta 59.99999993
_cell_angle_gamma 59.99999993
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-22786', u'point_group': u'-43m', u'volume': 71.32326831708653, u'kpoint_density': 2000, u'formula': u'ThNiSn', u'poscar': u'Th1 Ni1 Sn1\n1.0\n4.031309 0.000000 2.327477\n1.343770 3.800754 2.327477\n0.000000 0.000000 4.654954\nNi Sn Th\n1 1 1\ndirect\n0.000000 0.0... | Th1 Ni1 Sn1
1.0
4.031309 0.000000 2.327477
1.343770 3.800754 2.327477
0.000000 0.000000 4.654954
Ni Sn Th
1 1 1
direct
0.000000 0.000000 0.000000 Ni
0.250000 0.250000 0.250000 Sn
0.750000 0.750000 0.750000 Th
| 0.408312 | -0.389008 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.70721667 0. 0. ]
[ 0. 0. 0. 0. -0.70721667 0. ]
[ 0. 0. 0. 0. 0. -0.70721667]] |
mp-4025 | TmNiSb | 3 | -43m | 216 | 62.269498 | Full Formula (Tm1 Ni1 Sb1)
Reduced Formula: TmNiSb
abc : 4.449010 4.449011 4.449011
angles: 60.000004 60.000002 59.999999
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Ni 0.25 0.25 0.25
1 Sb 0 0 0
2 Tm 0.5 0.5 0.5 | #generated using pymatgen
data_TmNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44901075
_cell_length_b 4.44901074
_cell_length_c 4.44901075
_cell_angle_alpha 60.00000003
_cell_angle_beta 60.00000005
_cell_angle_gamma 59.99999997
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-4025', u'point_group': u'-43m', u'volume': 62.26949830410617, u'kpoint_density': 2000, u'formula': u'TmNiSb', u'poscar': u'Tm1 Ni1 Sb1\n1.0\n3.852956 0.000000 2.224505\n1.284319 3.632602 2.224505\n0.000000 0.000000 4.449011\nNi Sb Tm\n1 1 1\ndirect\n0.250000 0.25... | Tm1 Ni1 Sb1
1.0
3.852956 0.000000 2.224505
1.284319 3.632602 2.224505
0.000000 0.000000 4.449011
Ni Sb Tm
1 1 1
direct
0.250000 0.250000 0.250000 Ni
0.000000 0.000000 0.000000 Sb
0.500000 0.500000 0.500000 Tm
| 0.159374 | -0.797583 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.27604333 0. 0. ]
[ 0. 0. 0. 0. -0.27604333 0. ]
[ 0. 0. 0. 0. 0. -0.27604333]] |
mp-11839 | GdSbPt | 3 | -43m | 216 | 74.098574 | Full Formula (Gd1 Sb1 Pt1)
Reduced Formula: GdSbPt
abc : 4.714565 4.714565 4.714565
angles: 60.000005 60.000005 59.999999
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Sb 0 0 0
1 Gd 0.5 0.5 0.5
2 Pt 0.25 0.25 0.25 | #generated using pymatgen
data_GdSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71456488
_cell_length_b 4.71456488
_cell_length_c 4.71456487
_cell_angle_alpha 59.99999997
_cell_angle_beta 59.99999998
_cell_angle_gamma 59.99999998
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-11839', u'point_group': u'-43m', u'volume': 74.09857402677876, u'kpoint_density': 2000, u'formula': u'GdSbPt', u'poscar': u'Gd1 Sb1 Pt1\n1.0\n4.082933 0.000000 2.357282\n1.360978 3.849426 2.357282\n0.000000 0.000000 4.714565\nSb Gd Pt\n1 1 1\ndirect\n0.000000 0.0... | Gd1 Sb1 Pt1
1.0
4.082933 0.000000 2.357282
1.360978 3.849426 2.357282
0.000000 0.000000 4.714565
Sb Gd Pt
1 1 1
direct
0.000000 0.000000 0.000000 Sb
0.500000 0.500000 0.500000 Gd
0.250000 0.250000 0.250000 Pt
| 0.19552 | -0.708809 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.33865 0. 0. ]
[0. 0. 0. 0. 0.33865 0. ]
[0. 0. 0. 0. 0. 0.33865]] |
mp-11836 | ErSbPd | 3 | -43m | 216 | 70.793563 | Full Formula (Er1 Sb1 Pd1)
Reduced Formula: ErSbPd
abc : 4.643402 4.643402 4.643402
angles: 60.000001 59.999999 59.999998
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Pd 0.25 0.25 0.25
1 Sb 0.5 0.5 0.5
2 Er 0 0 0 | #generated using pymatgen
data_ErSbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64340170
_cell_length_b 4.64340170
_cell_length_c 4.64340169
_cell_angle_alpha 59.99999999
_cell_angle_beta 59.99999999
_cell_angle_gamma 59.99999999
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-11836', u'point_group': u'-43m', u'volume': 70.79356271190653, u'kpoint_density': 2000, u'formula': u'ErSbPd', u'poscar': u'Er1 Sb1 Pd1\n1.0\n4.021304 0.000000 2.321701\n1.340435 3.791322 2.321701\n0.000000 0.000000 4.643402\nPd Sb Er\n1 1 1\ndirect\n0.250000 0.2... | Er1 Sb1 Pd1
1.0
4.021304 0.000000 2.321701
1.340435 3.791322 2.321701
0.000000 0.000000 4.643402
Pd Sb Er
1 1 1
direct
0.250000 0.250000 0.250000 Pd
0.500000 0.500000 0.500000 Sb
0.000000 0.000000 0.000000 Er
| 0.163571 | -0.786294 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.28331333 0. 0. ]
[0. 0. 0. 0. 0.28331333 0. ]
[0. 0. 0. 0. 0. 0.28331333]] |
mp-11869 | HfSnPd | 3 | -43m | 216 | 64.4213 | Full Formula (Hf1 Sn1 Pd1)
Reduced Formula: HfSnPd
abc : 4.499678 4.499678 4.499679
angles: 60.000001 60.000003 60.000005
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Pd 0.25 0.25 0.25
1 Sn 0.5 0.5 0.5
2 Hf 0 0 0 | #generated using pymatgen
data_HfSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49967860
_cell_length_b 4.49967861
_cell_length_c 4.49967861
_cell_angle_alpha 60.00000006
_cell_angle_beta 60.00000002
_cell_angle_gamma 60.00000001
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-11869', u'point_group': u'-43m', u'volume': 64.42130046525499, u'kpoint_density': 2000, u'formula': u'HfSnPd', u'poscar': u'Hf1 Sn1 Pd1\n1.0\n3.896836 0.000000 2.249839\n1.298945 3.673972 2.249839\n0.000000 0.000000 4.499679\nPd Sn Hf\n1 1 1\ndirect\n0.250000 0.2... | Hf1 Sn1 Pd1
1.0
3.896836 0.000000 2.249839
1.298945 3.673972 2.249839
0.000000 0.000000 4.499679
Pd Sn Hf
1 1 1
direct
0.250000 0.250000 0.250000 Pd
0.500000 0.500000 0.500000 Sn
0.000000 0.000000 0.000000 Hf
| 0.038963 | -1.409348 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.06748667 0. 0. ]
[0. 0. 0. 0. 0.06748667 0. ]
[0. 0. 0. 0. 0. 0.06748667]] |
mp-569779 | ScSbPd | 3 | -43m | 216 | 64.818623 | Full Formula (Sc1 Sb1 Pd1)
Reduced Formula: ScSbPd
abc : 4.508910 4.508910 4.508911
angles: 60.000002 60.000003 60.000005
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Sc 0.5 0.5 0.5
1 Sb 0 0 0
2 Pd 0.25 0.25 0.25 | #generated using pymatgen
data_ScSbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50891037
_cell_length_b 4.50891016
_cell_length_c 4.50891059
_cell_angle_alpha 59.99999677
_cell_angle_beta 59.99999833
_cell_angle_gamma 60.00000161
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-569779', u'point_group': u'-43m', u'volume': 64.81862282106856, u'kpoint_density': 2000, u'formula': u'ScSbPd', u'poscar': u'Sc1 Sb1 Pd1\n1.0\n3.904831 0.000000 2.254455\n1.301610 3.681510 2.254455\n0.000000 0.000000 4.508911\nSc Sb Pd\n1 1 1\ndirect\n0.500000 0.... | Sc1 Sb1 Pd1
1.0
3.904831 0.000000 2.254455
1.301610 3.681510 2.254455
0.000000 0.000000 4.508911
Sc Sb Pd
1 1 1
direct
0.500000 0.500000 0.500000 Sc
0.000000 0.000000 0.000000 Sb
0.250000 0.250000 0.250000 Pd
| 0.18297 | -0.73762 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.31691333 0. 0. ]
[ 0. 0. 0. 0. -0.31691333 0. ]
[ 0. 0. 0. 0. 0. -0.31691333]] |
mp-10182 | LiZnP | 3 | -43m | 216 | 47.721332 | Full Formula (Li1 Zn1 P1)
Reduced Formula: LiZnP
abc : 4.071388 4.071389 4.071388
angles: 60.000005 60.000004 59.999999
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Li 0.75 0.75 0.75
1 P 0 0 0
2 Zn 0.25 0.25 0.25 | #generated using pymatgen
data_LiZnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07138826
_cell_length_b 4.07138826
_cell_length_c 4.07138826
_cell_angle_alpha 59.99999996
_cell_angle_beta 59.99999999
_cell_angle_gamma 60.00000002
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-10182', u'point_group': u'-43m', u'volume': 47.721332463377266, u'kpoint_density': 2000, u'formula': u'LiZnP', u'poscar': u'Li1 Zn1 P1\n1.0\n3.525926 0.000000 2.035694\n1.175309 3.324275 2.035694\n0.000000 0.000000 4.071388\nLi P Zn\n1 1 1\ndirect\n0.750000 0.750... | Li1 Zn1 P1
1.0
3.525926 0.000000 2.035694
1.175309 3.324275 2.035694
0.000000 0.000000 4.071388
Li P Zn
1 1 1
direct
0.750000 0.750000 0.750000 Li
0.000000 0.000000 0.000000 P
0.250000 0.250000 0.250000 Zn
| 0.398655 | -0.399403 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.69049 0. 0. ]
[0. 0. 0. 0. 0.69049 0. ]
[0. 0. 0. 0. 0. 0.69049]] |
mp-570213 | LiMgBi | 3 | -43m | 216 | 80.334501 | Full Formula (Li1 Mg1 Bi1)
Reduced Formula: LiMgBi
abc : 4.843274 4.843274 4.843274
angles: 60.000002 59.999998 59.999999
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Li 0 0 0
1 Mg 0.5 0.5 0.5
2 Bi 0.25 0.25 0.25 | #generated using pymatgen
data_LiMgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84327370
_cell_length_b 4.84327415
_cell_length_c 4.84327414
_cell_angle_alpha 60.00000004
_cell_angle_beta 59.99999703
_cell_angle_gamma 59.99999685
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-570213', u'point_group': u'-43m', u'volume': 80.33450072745758, u'kpoint_density': 2000, u'formula': u'LiMgBi', u'poscar': u'Li1 Mg1 Bi1\n1.0\n4.194398 0.000000 2.421637\n1.398133 3.954517 2.421637\n0.000000 0.000000 4.843274\nLi Mg Bi\n1 1 1\ndirect\n0.000000 0.... | Li1 Mg1 Bi1
1.0
4.194398 0.000000 2.421637
1.398133 3.954517 2.421637
0.000000 0.000000 4.843274
Li Mg Bi
1 1 1
direct
0.000000 0.000000 0.000000 Li
0.500000 0.500000 0.500000 Mg
0.250000 0.250000 0.250000 Bi
| 0.015918 | -1.798112 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.02757 0. 0. ]
[0. 0. 0. 0. 0.02757 0. ]
[0. 0. 0. 0. 0. 0.02757]] |
mp-12558 | LiMgAs | 3 | -43m | 216 | 59.967843 | Full Formula (Li1 Mg1 As1)
Reduced Formula: LiMgAs
abc : 4.393505 4.393506 4.393505
angles: 59.999996 59.999995 59.999994
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Li 0 0 0
1 Mg 0.5 0.5 0.5
2 As 0.25 0.25 0.25 | #generated using pymatgen
data_LiMgAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39350516
_cell_length_b 4.39350516
_cell_length_c 4.39350516
_cell_angle_alpha 59.99999998
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000003
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-12558', u'point_group': u'-43m', u'volume': 59.967842517920786, u'kpoint_density': 2000, u'formula': u'LiMgAs', u'poscar': u'Li1 Mg1 As1\n1.0\n3.804887 0.000000 2.196753\n1.268296 3.587282 2.196753\n0.000000 0.000000 4.393505\nLi Mg As\n1 1 1\ndirect\n0.000000 0.... | Li1 Mg1 As1
1.0
3.804887 0.000000 2.196753
1.268296 3.587282 2.196753
0.000000 0.000000 4.393505
Li Mg As
1 1 1
direct
0.000000 0.000000 0.000000 Li
0.500000 0.500000 0.500000 Mg
0.250000 0.250000 0.250000 As
| 0.067619 | -1.169931 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.11712 0. 0. ]
[ 0. 0. 0. 0. -0.11712 0. ]
[ 0. 0. 0. 0. 0. -0.11712]] |
mp-31455 | VSbRu | 3 | -43m | 216 | 55.213673 | Full Formula (V1 Sb1 Ru1)
Reduced Formula: VSbRu
abc : 4.274191 4.274191 4.274191
angles: 60.000004 60.000006 59.999998
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 V 0 0 0
1 Ru 0.25 0.25 0.25
2 Sb 0.5 0.5 0.5 | #generated using pymatgen
data_VSbRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27419053
_cell_length_b 4.27419054
_cell_length_c 4.27419054
_cell_angle_alpha 59.99999999
_cell_angle_beta 59.99999994
_cell_angle_gamma 59.99999996
_symmetry_Int_Tables_number 1
_chemical_formula_structural VS... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-31455', u'point_group': u'-43m', u'volume': 55.213672793780965, u'kpoint_density': 2000, u'formula': u'VSbRu', u'poscar': u'V1 Sb1 Ru1\n1.0\n3.701558 0.000000 2.137095\n1.233853 3.489862 2.137095\n0.000000 0.000000 4.274191\nV Ru Sb\n1 1 1\ndirect\n0.000000 0.000... | V1 Sb1 Ru1
1.0
3.701558 0.000000 2.137095
1.233853 3.489862 2.137095
0.000000 0.000000 4.274191
V Ru Sb
1 1 1
direct
0.000000 0.000000 0.000000 V
0.250000 0.250000 0.250000 Ru
0.500000 0.500000 0.500000 Sb
| 1.238672 | 0.092956 | [1.0, 1.0, 1.0] | [[0. 0. 0. 2.14544333 0. 0. ]
[0. 0. 0. 0. 2.14544333 0. ]
[0. 0. 0. 0. 0. 2.14544333]] |
mp-31451 | ZrCoBi | 3 | -43m | 216 | 60.651247 | Full Formula (Zr1 Co1 Bi1)
Reduced Formula: ZrCoBi
abc : 4.410132 4.410132 4.410132
angles: 60.000001 59.999998 60.000006
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Co 0.25 0.25 0.25
1 Zr 0 0 0
2 Bi 0.5 0.5 0.5 | #generated using pymatgen
data_ZrCoBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41013188
_cell_length_b 4.41013188
_cell_length_c 4.41013188
_cell_angle_alpha 59.99999998
_cell_angle_beta 59.99999999
_cell_angle_gamma 60.00000003
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-31451', u'point_group': u'-43m', u'volume': 60.65124665476022, u'kpoint_density': 2000, u'formula': u'ZrCoBi', u'poscar': u'Zr1 Co1 Bi1\n1.0\n3.819286 0.000000 2.205066\n1.273095 3.600858 2.205066\n0.000000 0.000000 4.410132\nCo Zr Bi\n1 1 1\ndirect\n0.250000 0.2... | Zr1 Co1 Bi1
1.0
3.819286 0.000000 2.205066
1.273095 3.600858 2.205066
0.000000 0.000000 4.410132
Co Zr Bi
1 1 1
direct
0.250000 0.250000 0.250000 Co
0.000000 0.000000 0.000000 Zr
0.500000 0.500000 0.500000 Bi
| 0.395647 | -0.402692 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.68528 0. 0. ]
[ 0. 0. 0. 0. -0.68528 0. ]
[ 0. 0. 0. 0. 0. -0.68528]] |
mp-31454 | TaSbRu | 3 | -43m | 216 | 59.395593 | Full Formula (Ta1 Sb1 Ru1)
Reduced Formula: TaSbRu
abc : 4.379486 4.379486 4.379485
angles: 59.999999 59.999999 59.999994
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Ru 0.25 0.25 0.25
1 Sb 0.5 0.5 0.5
2 Ta 0 0 0 | #generated using pymatgen
data_TaSbRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37948530
_cell_length_b 4.37948530
_cell_length_c 4.37948530
_cell_angle_alpha 59.99999998
_cell_angle_beta 60.00000003
_cell_angle_gamma 59.99999997
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-31454', u'point_group': u'-43m', u'volume': 59.395592788449356, u'kpoint_density': 2000, u'formula': u'TaSbRu', u'poscar': u'Ta1 Sb1 Ru1\n1.0\n3.792746 0.000000 2.189743\n1.264249 3.575835 2.189743\n0.000000 0.000000 4.379485\nRu Sb Ta\n1 1 1\ndirect\n0.250000 0.... | Ta1 Sb1 Ru1
1.0
3.792746 0.000000 2.189743
1.264249 3.575835 2.189743
0.000000 0.000000 4.379485
Ru Sb Ta
1 1 1
direct
0.250000 0.250000 0.250000 Ru
0.500000 0.500000 0.500000 Sb
0.000000 0.000000 0.000000 Ta
| 0.670725 | -0.173456 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -1.16173 0. 0. ]
[ 0. 0. 0. 0. -1.16173 0. ]
[ 0. 0. 0. 0. 0. -1.16173]] |
mp-16314 | TmSbPt | 3 | -43m | 216 | 70.669429 | Full Formula (Tm1 Sb1 Pt1)
Reduced Formula: TmSbPt
abc : 4.640686 4.640686 4.640686
angles: 59.999999 60.000000 59.999995
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Sb 0 0 0
1 Tm 0.5 0.5 0.5
2 Pt 0.25 0.25 0.25 | #generated using pymatgen
data_TmSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64068610
_cell_length_b 4.64068610
_cell_length_c 4.64068609
_cell_angle_alpha 59.99999997
_cell_angle_beta 59.99999998
_cell_angle_gamma 60.00000002
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-16314', u'point_group': u'-43m', u'volume': 70.6694287076589, u'kpoint_density': 2000, u'formula': u'TmSbPt', u'poscar': u'Tm1 Sb1 Pt1\n1.0\n4.018952 0.000000 2.320343\n1.339651 3.789104 2.320343\n0.000000 0.000000 4.640686\nSb Tm Pt\n1 1 1\ndirect\n0.000000 0.00... | Tm1 Sb1 Pt1
1.0
4.018952 0.000000 2.320343
1.339651 3.789104 2.320343
0.000000 0.000000 4.640686
Sb Tm Pt
1 1 1
direct
0.000000 0.000000 0.000000 Sb
0.500000 0.500000 0.500000 Tm
0.250000 0.250000 0.250000 Pt
| 0.29222 | -0.53429 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.50614 0. 0. ]
[0. 0. 0. 0. 0.50614 0. ]
[0. 0. 0. 0. 0. 0.50614]] |
mp-16327 | DySbPt | 3 | -43m | 216 | 72.375228 | Full Formula (Dy1 Sb1 Pt1)
Reduced Formula: DySbPt
abc : 4.677728 4.677728 4.677728
angles: 60.000001 59.999998 59.999997
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Sb 0 0 0
1 Dy 0.5 0.5 0.5
2 Pt 0.25 0.25 0.25 | #generated using pymatgen
data_DySbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67772817
_cell_length_b 4.67772817
_cell_length_c 4.67772817
_cell_angle_alpha 59.99999996
_cell_angle_beta 59.99999996
_cell_angle_gamma 59.99999998
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-16327', u'point_group': u'-43m', u'volume': 72.3752279917447, u'kpoint_density': 2000, u'formula': u'DySbPt', u'poscar': u'Dy1 Sb1 Pt1\n1.0\n4.051031 0.000000 2.338864\n1.350344 3.819349 2.338864\n0.000000 0.000000 4.677728\nSb Dy Pt\n1 1 1\ndirect\n0.000000 0.00... | Dy1 Sb1 Pt1
1.0
4.051031 0.000000 2.338864
1.350344 3.819349 2.338864
0.000000 0.000000 4.677728
Sb Dy Pt
1 1 1
direct
0.000000 0.000000 0.000000 Sb
0.500000 0.500000 0.500000 Dy
0.250000 0.250000 0.250000 Pt
| 0.200779 | -0.697282 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.34776 0. 0. ]
[ 0. 0. 0. 0. -0.34776 0. ]
[ 0. 0. 0. 0. 0. -0.34776]] |
mp-16329 | ErSbPt | 3 | -43m | 216 | 71.269541 | Full Formula (Er1 Sb1 Pt1)
Reduced Formula: ErSbPt
abc : 4.653785 4.653786 4.653785
angles: 59.999997 59.999994 59.999999
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Sb 0 0 0
1 Er 0.5 0.5 0.5
2 Pt 0.25 0.25 0.25 | #generated using pymatgen
data_ErSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65378504
_cell_length_b 4.65378504
_cell_length_c 4.65378505
_cell_angle_alpha 60.00000003
_cell_angle_beta 60.00000001
_cell_angle_gamma 60.00000007
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-16329', u'point_group': u'-43m', u'volume': 71.26954096713627, u'kpoint_density': 2000, u'formula': u'ErSbPt', u'poscar': u'Er1 Sb1 Pt1\n1.0\n4.030296 0.000000 2.326893\n1.343432 3.799800 2.326893\n0.000000 0.000000 4.653785\nSb Er Pt\n1 1 1\ndirect\n0.000000 0.0... | Er1 Sb1 Pt1
1.0
4.030296 0.000000 2.326893
1.343432 3.799800 2.326893
0.000000 0.000000 4.653785
Sb Er Pt
1 1 1
direct
0.000000 0.000000 0.000000 Sb
0.500000 0.500000 0.500000 Er
0.250000 0.250000 0.250000 Pt
| 0.203926 | -0.690527 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.35321 0. 0. ]
[ 0. 0. 0. 0. -0.35321 0. ]
[ 0. 0. 0. 0. 0. -0.35321]] |
mp-7173 | ScSbPt | 3 | -43m | 216 | 65.312399 | Full Formula (Sc1 Sb1 Pt1)
Reduced Formula: ScSbPt
abc : 4.520330 4.520331 4.520331
angles: 60.000006 60.000002 60.000005
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Sc 0.5 0.5 0.5
1 Sb 0 0 0
2 Pt 0.25 0.25 0.25 | #generated using pymatgen
data_ScSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52033073
_cell_length_b 4.52033073
_cell_length_c 4.52033073
_cell_angle_alpha 60.00000008
_cell_angle_beta 60.00000008
_cell_angle_gamma 60.00000009
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-7173', u'point_group': u'-43m', u'volume': 65.31239905238792, u'kpoint_density': 2000, u'formula': u'ScSbPt', u'poscar': u'Sc1 Sb1 Pt1\n1.0\n3.914721 0.000000 2.260165\n1.304907 3.690835 2.260165\n0.000000 0.000000 4.520331\nSc Sb Pt\n1 1 1\ndirect\n0.500000 0.50... | Sc1 Sb1 Pt1
1.0
3.914721 0.000000 2.260165
1.304907 3.690835 2.260165
0.000000 0.000000 4.520331
Sc Sb Pt
1 1 1
direct
0.500000 0.500000 0.500000 Sc
0.000000 0.000000 0.000000 Sb
0.250000 0.250000 0.250000 Pt
| 0.15895 | -0.798739 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.27531 0. 0. ]
[ 0. 0. 0. 0. -0.27531 0. ]
[ 0. 0. 0. 0. 0. -0.27531]] |
mp-567636 | VFeSb | 3 | -43m | 216 | 48.507613 | Full Formula (V1 Fe1 Sb1)
Reduced Formula: VFeSb
abc : 4.093627 4.093628 4.093627
angles: 59.999997 59.999994 60.000003
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 V 0 0 0
1 Fe 0.25 0.25 0.25
2 Sb 0.5 0.5 0.5 | #generated using pymatgen
data_VFeSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09362726
_cell_length_b 4.09362728
_cell_length_c 4.09362702
_cell_angle_alpha 60.00000211
_cell_angle_beta 60.00000194
_cell_angle_gamma 60.00000613
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-567636', u'point_group': u'-43m', u'volume': 48.50761257892213, u'kpoint_density': 2000, u'formula': u'VFeSb', u'poscar': u'V1 Fe1 Sb1\n1.0\n3.545185 0.000000 2.046814\n1.181728 3.342433 2.046814\n0.000000 0.000000 4.093627\nV Fe Sb\n1 1 1\ndirect\n0.000000 0.000... | V1 Fe1 Sb1
1.0
3.545185 0.000000 2.046814
1.181728 3.342433 2.046814
0.000000 0.000000 4.093627
V Fe Sb
1 1 1
direct
0.000000 0.000000 0.000000 V
0.250000 0.250000 0.250000 Fe
0.500000 0.500000 0.500000 Sb
| 2.125692 | 0.3275 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -3.68180667 0. 0. ]
[ 0. 0. 0. 0. -3.68180667 0. ]
[ 0. 0. 0. 0. 0. -3.68180667]] |
mp-16376 | HoSbPt | 3 | -43m | 216 | 71.75444 | Full Formula (Ho1 Sb1 Pt1)
Reduced Formula: HoSbPt
abc : 4.664316 4.664316 4.664316
angles: 60.000000 59.999999 60.000000
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Sb 0 0 0
1 Ho 0.5 0.5 0.5
2 Pt 0.25 0.25 0.25 | #generated using pymatgen
data_HoSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66431556
_cell_length_b 4.66431556
_cell_length_c 4.66431557
_cell_angle_alpha 60.00000001
_cell_angle_beta 60.00000002
_cell_angle_gamma 60.00000005
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-16376', u'point_group': u'-43m', u'volume': 71.75443968167924, u'kpoint_density': 2000, u'formula': u'HoSbPt', u'poscar': u'Ho1 Sb1 Pt1\n1.0\n4.039416 0.000000 2.332158\n1.346472 3.808398 2.332158\n0.000000 0.000000 4.664316\nSb Ho Pt\n1 1 1\ndirect\n0.000000 0.0... | Ho1 Sb1 Pt1
1.0
4.039416 0.000000 2.332158
1.346472 3.808398 2.332158
0.000000 0.000000 4.664316
Sb Ho Pt
1 1 1
direct
0.000000 0.000000 0.000000 Sb
0.500000 0.500000 0.500000 Ho
0.250000 0.250000 0.250000 Pt
| 0.199215 | -0.700678 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.34505 0. 0. ]
[ 0. 0. 0. 0. -0.34505 0. ]
[ 0. 0. 0. 0. 0. -0.34505]] |
mp-567422 | GdNiBi | 3 | -43m | 216 | 69.639015 | Full Formula (Gd1 Ni1 Bi1)
Reduced Formula: GdNiBi
abc : 4.618021 4.618021 4.618020
angles: 60.000004 60.000008 60.000001
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Gd 0.5 0.5 0.5
1 Ni 0.25 0.25 0.25
2 Bi 0 0 0 | #generated using pymatgen
data_GdNiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61802086
_cell_length_b 4.61802057
_cell_length_c 4.61802041
_cell_angle_alpha 60.00000110
_cell_angle_beta 60.00000317
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-567422', u'point_group': u'-43m', u'volume': 69.6390147558872, u'kpoint_density': 2000, u'formula': u'GdNiBi', u'poscar': u'Gd1 Ni1 Bi1\n1.0\n3.999324 0.000000 2.309010\n1.333108 3.770598 2.309010\n0.000000 0.000000 4.618020\nGd Ni Bi\n1 1 1\ndirect\n0.500000 0.5... | Gd1 Ni1 Bi1
1.0
3.999324 0.000000 2.309010
1.333108 3.770598 2.309010
0.000000 0.000000 4.618020
Gd Ni Bi
1 1 1
direct
0.500000 0.500000 0.500000 Gd
0.250000 0.250000 0.250000 Ni
0.000000 0.000000 0.000000 Bi
| 0.091743 | -1.037427 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.15890333 0. 0. ]
[0. 0. 0. 0. 0.15890333 0. ]
[0. 0. 0. 0. 0. 0.15890333]] |
mp-568269 | TmNiBi | 3 | -43m | 216 | 66.360148 | Full Formula (Tm1 Ni1 Bi1)
Reduced Formula: TmNiBi
abc : 4.544375 4.544374 4.544374
angles: 60.000001 60.000004 60.000000
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Tm 0.5 0.5 0.5
1 Ni 0.25 0.25 0.25
2 Bi 0 0 0 | #generated using pymatgen
data_TmNiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54437445
_cell_length_b 4.54437470
_cell_length_c 4.54437417
_cell_angle_alpha 60.00000378
_cell_angle_beta 60.00000199
_cell_angle_gamma 59.99999887
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-568269', u'point_group': u'-43m', u'volume': 66.36014756036495, u'kpoint_density': 2000, u'formula': u'TmNiBi', u'poscar': u'Tm1 Ni1 Bi1\n1.0\n3.935544 0.000000 2.272187\n1.311848 3.710466 2.272187\n0.000000 0.000000 4.544374\nTm Ni Bi\n1 1 1\ndirect\n0.500000 0.... | Tm1 Ni1 Bi1
1.0
3.935544 0.000000 2.272187
1.311848 3.710466 2.272187
0.000000 0.000000 4.544374
Tm Ni Bi
1 1 1
direct
0.500000 0.500000 0.500000 Tm
0.250000 0.250000 0.250000 Ni
0.000000 0.000000 0.000000 Bi
| 0.166302 | -0.779103 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.28804333 0. 0. ]
[0. 0. 0. 0. 0.28804333 0. ]
[0. 0. 0. 0. 0. 0.28804333]] |
mp-11390 | LiGaSi | 3 | -43m | 216 | 50.997614 | Full Formula (Li1 Ga1 Si1)
Reduced Formula: LiGaSi
abc : 4.162507 4.162507 4.162507
angles: 60.000007 60.000007 60.000009
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Li 0 0 0
1 Si 0.5 0.5 0.5
2 Ga 0.25 0.25 0.25 | #generated using pymatgen
data_LiGaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16250676
_cell_length_b 4.16250676
_cell_length_c 4.16250676
_cell_angle_alpha 60.00000002
_cell_angle_beta 60.00000002
_cell_angle_gamma 60.00000001
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-11390', u'point_group': u'-43m', u'volume': 50.997614089729936, u'kpoint_density': 2000, u'formula': u'LiGaSi', u'poscar': u'Li1 Ga1 Si1\n1.0\n3.604837 0.000000 2.081253\n1.201612 3.398673 2.081253\n0.000000 0.000000 4.162507\nLi Si Ga\n1 1 1\ndirect\n0.000000 0.... | Li1 Ga1 Si1
1.0
3.604837 0.000000 2.081253
1.201612 3.398673 2.081253
0.000000 0.000000 4.162507
Li Si Ga
1 1 1
direct
0.000000 0.000000 0.000000 Li
0.500000 0.500000 0.500000 Si
0.250000 0.250000 0.250000 Ga
| 0.063584 | -1.196652 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.11013 0. 0. ]
[ 0. 0. 0. 0. -0.11013 0. ]
[ 0. 0. 0. 0. 0. -0.11013]] |
mp-11520 | YNiSb | 3 | -43m | 216 | 64.422465 | Full Formula (Y1 Ni1 Sb1)
Reduced Formula: YNiSb
abc : 4.499705 4.499705 4.499706
angles: 59.999996 59.999996 59.999998
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Ni 0.25 0.25 0.25
1 Y 0.5 0.5 0.5
2 Sb 0 0 0 | #generated using pymatgen
data_YNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49970572
_cell_length_b 4.49970571
_cell_length_c 4.49970571
_cell_angle_alpha 59.99999996
_cell_angle_beta 59.99999998
_cell_angle_gamma 60.00000001
_symmetry_Int_Tables_number 1
_chemical_formula_structural YN... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-11520', u'point_group': u'-43m', u'volume': 64.42246466223851, u'kpoint_density': 2000, u'formula': u'YNiSb', u'poscar': u'Y1 Ni1 Sb1\n1.0\n3.896859 0.000000 2.249853\n1.298953 3.673994 2.249853\n0.000000 0.000000 4.499706\nNi Y Sb\n1 1 1\ndirect\n0.250000 0.2500... | Y1 Ni1 Sb1
1.0
3.896859 0.000000 2.249853
1.298953 3.673994 2.249853
0.000000 0.000000 4.499706
Ni Y Sb
1 1 1
direct
0.250000 0.250000 0.250000 Ni
0.500000 0.500000 0.500000 Y
0.000000 0.000000 0.000000 Sb
| 0.232449 | -0.633672 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.40261333 0. 0. ]
[ 0. 0. 0. 0. -0.40261333 0. ]
[ 0. 0. 0. 0. 0. -0.40261333]] |
mp-30847 | TiSnPt | 3 | -43m | 216 | 60.504118 | Full Formula (Ti1 Sn1 Pt1)
Reduced Formula: TiSnPt
abc : 4.406562 4.406563 4.406563
angles: 60.000008 60.000002 60.000007
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Ti 0 0 0
1 Sn 0.5 0.5 0.5
2 Pt 0.25 0.25 0.25 | #generated using pymatgen
data_TiSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40656294
_cell_length_b 4.40656294
_cell_length_c 4.40656294
_cell_angle_alpha 59.99999997
_cell_angle_beta 60.00000000
_cell_angle_gamma 59.99999997
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-30847', u'point_group': u'-43m', u'volume': 60.50411803536023, u'kpoint_density': 2000, u'formula': u'TiSnPt', u'poscar': u'Ti1 Sn1 Pt1\n1.0\n3.816195 0.000000 2.203281\n1.272065 3.597944 2.203281\n0.000000 0.000000 4.406563\nTi Sn Pt\n1 1 1\ndirect\n0.000000 0.0... | Ti1 Sn1 Pt1
1.0
3.816195 0.000000 2.203281
1.272065 3.597944 2.203281
0.000000 0.000000 4.406563
Ti Sn Pt
1 1 1
direct
0.000000 0.000000 0.000000 Ti
0.500000 0.500000 0.500000 Sn
0.250000 0.250000 0.250000 Pt
| 0.092503 | -1.033844 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.16022 0. 0. ]
[0. 0. 0. 0. 0.16022 0. ]
[0. 0. 0. 0. 0. 0.16022]] |
mp-19886 | ThSnPt | 3 | -43m | 216 | 79.311171 | Full Formula (Th1 Sn1 Pt1)
Reduced Formula: ThSnPt
abc : 4.822620 4.822620 4.822621
angles: 60.000002 60.000003 59.999997
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Sn 0.5 0.5 0.5
1 Pt 0.25 0.25 0.25
2 Th 0 0 0 | #generated using pymatgen
data_ThSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82262085
_cell_length_b 4.82262084
_cell_length_c 4.82262085
_cell_angle_alpha 60.00000002
_cell_angle_beta 60.00000006
_cell_angle_gamma 60.00000004
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-19886', u'point_group': u'-43m', u'volume': 79.31117061467606, u'kpoint_density': 2000, u'formula': u'ThSnPt', u'poscar': u'Th1 Sn1 Pt1\n1.0\n4.176512 0.000000 2.411310\n1.392171 3.937653 2.411310\n0.000000 0.000000 4.822621\nSn Pt Th\n1 1 1\ndirect\n0.500000 0.5... | Th1 Sn1 Pt1
1.0
4.176512 0.000000 2.411310
1.392171 3.937653 2.411310
0.000000 0.000000 4.822621
Sn Pt Th
1 1 1
direct
0.500000 0.500000 0.500000 Sn
0.250000 0.250000 0.250000 Pt
0.000000 0.000000 0.000000 Th
| 0.282732 | -0.548625 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.48970667 0. 0. ]
[0. 0. 0. 0. 0.48970667 0. ]
[0. 0. 0. 0. 0. 0.48970667]] |
mp-35208 | NdOF | 3 | -43m | 216 | 45.196228 | Full Formula (Nd1 O1 F1)
Reduced Formula: NdOF
abc : 3.998272 3.998273 3.998273
angles: 60.000003 60.000005 60.000006
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 F 0.75 0.75 0.75
1 Nd 0 0 0
2 O 0.25 0.25 0.25 | #generated using pymatgen
data_NdOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99827207
_cell_length_b 3.99827260
_cell_length_c 3.99827273
_cell_angle_alpha 59.99999920
_cell_angle_beta 60.00000551
_cell_angle_gamma 60.00000448
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdO... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-35208', u'point_group': u'-43m', u'volume': 45.19622799787777, u'kpoint_density': 2000, u'formula': u'NdOF', u'poscar': u'Nd1 O1 F1\n1.0\n3.998272 0.000000 0.000000\n1.999136 3.462606 0.000000\n1.999136 1.154202 3.264576\nF Nd O\n1 1 1\ndirect\n0.750000 0.750000 ... | Nd1 O1 F1
1.0
3.998272 0.000000 0.000000
1.999136 3.462606 0.000000
1.999136 1.154202 3.264576
F Nd O
1 1 1
direct
0.750000 0.750000 0.750000 F
0.000000 0.000000 0.000000 Nd
0.250000 0.250000 0.250000 O
| 0.558571 | -0.252922 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.96747333 0. 0. ]
[ 0. 0. 0. 0. -0.96747333 0. ]
[ 0. 0. 0. 0. 0. -0.96747333]] |
mp-35555 | LaOF | 3 | -43m | 216 | 47.958073 | Full Formula (La1 O1 F1)
Reduced Formula: LaOF
abc : 4.078110 4.078110 4.078109
angles: 60.000002 60.000007 60.000013
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 F 0.75 0.75 0.75
1 La 0 0 0
2 O 0.25 0.25 0.25 | #generated using pymatgen
data_LaOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07810993
_cell_length_b 4.07810963
_cell_length_c 4.07810940
_cell_angle_alpha 59.99999724
_cell_angle_beta 60.00000388
_cell_angle_gamma 60.00000573
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaO... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-35555', u'point_group': u'-43m', u'volume': 47.958072637009565, u'kpoint_density': 2000, u'formula': u'LaOF', u'poscar': u'La1 O1 F1\n1.0\n4.078110 0.000000 0.000000\n2.039054 3.531747 0.000000\n2.039054 1.177249 3.329762\nF La O\n1 1 1\ndirect\n0.750000 0.750000... | La1 O1 F1
1.0
4.078110 0.000000 0.000000
2.039054 3.531747 0.000000
2.039054 1.177249 3.329762
F La O
1 1 1
direct
0.750000 0.750000 0.750000 F
0.000000 0.000000 0.000000 La
0.250000 0.250000 0.250000 O
| 0.752663 | -0.123399 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -1.30365 0. 0. ]
[ 0. 0. 0. 0. -1.30365 0. ]
[ 0. 0. 0. 0. 0. -1.30365]] |
mp-36033 | PrOF | 3 | -43m | 216 | 46.45497 | Full Formula (Pr1 O1 F1)
Reduced Formula: PrOF
abc : 4.035052 4.035051 4.035051
angles: 60.000008 60.000011 60.000008
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 F 0.75 0.75 0.75
1 O 0.25 0.25 0.25
2 Pr 0 0 0 | #generated using pymatgen
data_PrOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03505151
_cell_length_b 4.03505097
_cell_length_c 4.03505116
_cell_angle_alpha 59.99999943
_cell_angle_beta 60.00000565
_cell_angle_gamma 60.00000418
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrO... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-36033', u'point_group': u'-43m', u'volume': 46.45497029971281, u'kpoint_density': 2000, u'formula': u'PrOF', u'poscar': u'Pr1 O1 F1\n1.0\n4.035052 -0.000000 0.000000\n2.017525 3.494457 0.000000\n2.017525 1.164819 3.294606\nF O Pr\n1 1 1\ndirect\n0.750000 0.750000... | Pr1 O1 F1
1.0
4.035052 -0.000000 0.000000
2.017525 3.494457 0.000000
2.017525 1.164819 3.294606
F O Pr
1 1 1
direct
0.750000 0.750000 0.750000 F
0.250000 0.250000 0.250000 O
0.000000 0.000000 0.000000 Pr
| 0.565228 | -0.247776 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.97900333 0. 0. ]
[ 0. 0. 0. 0. -0.97900333 0. ]
[ 0. 0. 0. 0. 0. -0.97900333]] |
mp-36111 | LiMgP | 3 | -43m | 216 | 54.443471 | Full Formula (Li1 Mg1 P1)
Reduced Formula: LiMgP
abc : 4.254223 4.254223 4.254223
angles: 60.000000 60.000010 60.000005
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Li 0.75 0.75 0.75
1 Mg 0.25 0.25 0.25
2 P 0 0 0 | #generated using pymatgen
data_LiMgP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25422299
_cell_length_b 4.25422294
_cell_length_c 4.25422344
_cell_angle_alpha 59.99999920
_cell_angle_beta 60.00000359
_cell_angle_gamma 59.99999970
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-36111', u'point_group': u'-43m', u'volume': 54.44347057422525, u'kpoint_density': 2000, u'formula': u'LiMgP', u'poscar': u'Li1 Mg1 P1\n1.0\n4.254223 0.000000 0.000000\n2.127111 3.684265 0.000000\n2.127111 1.228089 3.473559\nLi Mg P\n1 1 1\ndirect\n0.750000 0.7500... | Li1 Mg1 P1
1.0
4.254223 0.000000 0.000000
2.127111 3.684265 0.000000
2.127111 1.228089 3.473559
Li Mg P
1 1 1
direct
0.750000 0.750000 0.750000 Li
0.250000 0.250000 0.250000 Mg
0.000000 0.000000 0.000000 P
| 0.09783 | -1.009528 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.16944667 0. 0. ]
[0. 0. 0. 0. 0.16944667 0. ]
[0. 0. 0. 0. 0. 0.16944667]] |
mp-36526 | AcOF | 3 | -43m | 216 | 53.350311 | Full Formula (Ac1 O1 F1)
Reduced Formula: AcOF
abc : 4.225557 4.225557 4.225557
angles: 59.999998 59.999995 59.999989
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Ac 0 0 0
1 F 0.75 0.75 0.75
2 O 0.25 0.25 0.25 | #generated using pymatgen
data_AcOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22555746
_cell_length_b 4.22555681
_cell_length_c 4.22555751
_cell_angle_alpha 59.99999748
_cell_angle_beta 60.00000041
_cell_angle_gamma 59.99999495
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcO... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-36526', u'point_group': u'-43m', u'volume': 53.35031067137615, u'kpoint_density': 2000, u'formula': u'AcOF', u'poscar': u'Ac1 O1 F1\n1.0\n4.225557 0.000000 0.000000\n2.112779 3.659439 0.000000\n2.112779 1.219813 3.450153\nAc F O\n1 1 1\ndirect\n0.000000 0.000000 ... | Ac1 O1 F1
1.0
4.225557 0.000000 0.000000
2.112779 3.659439 0.000000
2.112779 1.219813 3.450153
Ac F O
1 1 1
direct
0.000000 0.000000 0.000000 Ac
0.750000 0.750000 0.750000 F
0.250000 0.250000 0.250000 O
| 0.488148 | -0.311448 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.84549667 0. 0. ]
[ 0. 0. 0. 0. -0.84549667 0. ]
[ 0. 0. 0. 0. 0. -0.84549667]] |
mp-37381 | SmOF | 3 | -43m | 216 | 43.174516 | Full Formula (Sm1 O1 F1)
Reduced Formula: SmOF
abc : 3.937744 3.937744 3.937744
angles: 60.000000 60.000004 59.999998
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 F 0.75 0.75 0.75
1 O 0.25 0.25 0.25
2 Sm 0 0 0 | #generated using pymatgen
data_SmOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93774414
_cell_length_b 3.93774397
_cell_length_c 3.93774423
_cell_angle_alpha 60.00000127
_cell_angle_beta 60.00000074
_cell_angle_gamma 59.99999855
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmO... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-37381', u'point_group': u'-43m', u'volume': 43.174515877142824, u'kpoint_density': 2000, u'formula': u'SmOF', u'poscar': u'Sm1 O1 F1\n1.0\n3.937744 0.000000 0.000000\n1.968872 3.410186 0.000000\n1.968872 1.136729 3.215155\nF O Sm\n1 1 1\ndirect\n0.750000 0.750000... | Sm1 O1 F1
1.0
3.937744 0.000000 0.000000
1.968872 3.410186 0.000000
1.968872 1.136729 3.215155
F O Sm
1 1 1
direct
0.750000 0.750000 0.750000 F
0.250000 0.250000 0.250000 O
0.000000 0.000000 0.000000 Sm
| 0.541179 | -0.266659 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.93735 0. 0. ]
[ 0. 0. 0. 0. -0.93735 0. ]
[ 0. 0. 0. 0. 0. -0.93735]] |
mp-37906 | LiMgN | 3 | -43m | 216 | 31.471267 | Full Formula (Li1 Mg1 N1)
Reduced Formula: LiMgN
abc : 3.543859 3.543859 3.543859
angles: 60.000006 60.000009 60.000008
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 Li 0.75 0.75 0.75
1 Mg 0.25 0.25 0.25
2 N 0 0 0 | #generated using pymatgen
data_LiMgN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54385892
_cell_length_b 3.54385843
_cell_length_c 3.54385857
_cell_angle_alpha 60.00000463
_cell_angle_beta 60.00000628
_cell_angle_gamma 60.00000494
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-37906', u'point_group': u'-43m', u'volume': 31.47126679639641, u'kpoint_density': 2000, u'formula': u'LiMgN', u'poscar': u'Li1 Mg1 N1\n1.0\n3.543859 0.000000 0.000000\n1.771929 3.069072 0.000000\n1.771929 1.023024 2.893549\nLi Mg N\n1 1 1\ndirect\n0.750000 0.7500... | Li1 Mg1 N1
1.0
3.543859 0.000000 0.000000
1.771929 3.069072 0.000000
1.771929 1.023024 2.893549
Li Mg N
1 1 1
direct
0.750000 0.750000 0.750000 Li
0.250000 0.250000 0.250000 Mg
0.000000 0.000000 0.000000 N
| 0.23661 | -0.625967 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.40982 0. 0. ]
[0. 0. 0. 0. 0.40982 0. ]
[0. 0. 0. 0. 0. 0.40982]] |
mp-38194 | YOF | 3 | -43m | 216 | 40.261108 | Full Formula (Y1 O1 F1)
Reduced Formula: YOF
abc : 3.847101 3.847101 3.847101
angles: 59.999982 59.999989 59.999992
Sites (3)
# SP a b c
--- ---- ---- ---- ----
0 F 0.75 0.75 0.75
1 O 0.25 0.25 0.25
2 Y 0 0 0 | #generated using pymatgen
data_YOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84710146
_cell_length_b 3.84710086
_cell_length_c 3.84710084
_cell_angle_alpha 59.99999118
_cell_angle_beta 59.99999466
_cell_angle_gamma 59.99999482
_symmetry_Int_Tables_number 1
_chemical_formula_structural YOF
... | {u'nsites': 3, u'space_group': 216, u'material_id': u'mp-38194', u'point_group': u'-43m', u'volume': 40.26110785715381, u'kpoint_density': 2000, u'formula': u'YOF', u'poscar': u'Y1 O1 F1\n1.0\n3.847101 0.000000 0.000000\n1.923551 3.331687 0.000000\n1.923551 1.110563 3.141144\nF O Y\n1 1 1\ndirect\n0.750000 0.750000 0.7... | Y1 O1 F1
1.0
3.847101 0.000000 0.000000
1.923551 3.331687 0.000000
1.923551 1.110563 3.141144
F O Y
1 1 1
direct
0.750000 0.750000 0.750000 F
0.250000 0.250000 0.250000 O
0.000000 0.000000 0.000000 Y
| 0.517976 | -0.28569 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.89716 0. 0. ]
[ 0. 0. 0. 0. -0.89716 0. ]
[ 0. 0. 0. 0. 0. -0.89716]] |
mp-15988 | Li2CuSb | 4 | -43m | 216 | 63.520092 | Full Formula (Li2 Cu1 Sb1)
Reduced Formula: Li2CuSb
abc : 4.478597 4.478598 4.478598
angles: 60.000001 59.999996 59.999998
Sites (4)
# SP a b c
--- ---- ---- ---- ----
0 Li 0.25 0.25 0.25
1 Li 0.5 0.5 0.5
2 Cu 0 0 0
3 Sb 0.75 0.75 0.75 | #generated using pymatgen
data_Li2CuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47859756
_cell_length_b 4.47859755
_cell_length_c 4.47859756
_cell_angle_alpha 59.99999996
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000001
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 4, u'space_group': 216, u'material_id': u'mp-15988', u'point_group': u'-43m', u'volume': 63.5200920812546, u'kpoint_density': 2000, u'formula': u'Li2CuSb', u'poscar': u'Li2 Cu1 Sb1\n1.0\n3.878579 0.000000 2.239299\n1.292860 3.656760 2.239299\n0.000000 0.000000 4.478598\nLi Cu Sb\n2 1 1\ndirect\n0.250000 0.2... | Li2 Cu1 Sb1
1.0
3.878579 0.000000 2.239299
1.292860 3.656760 2.239299
0.000000 0.000000 4.478598
Li Cu Sb
2 1 1
direct
0.250000 0.250000 0.250000 Li
0.500000 0.500000 0.500000 Li
0.000000 0.000000 0.000000 Cu
0.750000 0.750000 0.750000 Sb
| 0.328091 | -0.484006 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.56827 0. 0. ]
[ 0. 0. 0. 0. -0.56827 0. ]
[ 0. 0. 0. 0. 0. -0.56827]] |
mp-567347 | Li2AgSn | 4 | -43m | 216 | 71.729939 | Full Formula (Li2 Ag1 Sn1)
Reduced Formula: Li2AgSn
abc : 4.663785 4.663784 4.663785
angles: 60.000001 60.000004 60.000008
Sites (4)
# SP a b c
--- ---- ---- ---- ----
0 Li 0.25 0.25 0.25
1 Li 0.5 0.5 0.5
2 Ag 0.75 0.75 0.75
3 Sn 0 0 0 | #generated using pymatgen
data_Li2AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66378448
_cell_length_b 4.66378456
_cell_length_c 4.66378493
_cell_angle_alpha 59.99999734
_cell_angle_beta 59.99999671
_cell_angle_gamma 60.00000257
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 4, u'space_group': 216, u'material_id': u'mp-567347', u'point_group': u'-43m', u'volume': 71.72993859196524, u'kpoint_density': 2000, u'formula': u'Li2AgSn', u'poscar': u'Li2 Ag1 Sn1\n1.0\n4.038956 0.000000 2.331892\n1.346318 3.807964 2.331892\n0.000000 0.000000 4.663785\nLi Ag Sn\n2 1 1\ndirect\n0.250000 0... | Li2 Ag1 Sn1
1.0
4.038956 0.000000 2.331892
1.346318 3.807964 2.331892
0.000000 0.000000 4.663785
Li Ag Sn
2 1 1
direct
0.250000 0.250000 0.250000 Li
0.500000 0.500000 0.500000 Li
0.750000 0.750000 0.750000 Ag
0.000000 0.000000 0.000000 Sn
| 0.119379 | -0.923072 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.20677 0. 0. ]
[ 0. 0. 0. 0. -0.20677 0. ]
[ 0. 0. 0. 0. 0. -0.20677]] |
mp-672234 | N2 | 4 | 23 | 198 | 173.52621 | Full Formula (N4)
Reduced Formula: N2
abc : 5.577698 5.577698 5.577698
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 N 0.471208 0.971208 0.528792
1 N 0.971208 0.528792 0.471208
2 N 0.028792 0.028792 ... | #generated using pymatgen
data_N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57769840
_cell_length_b 5.57769840
_cell_length_c 5.57769840
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N2
_c... | {u'nsites': 4, u'space_group': 198, u'material_id': u'mp-672234', u'point_group': u'23', u'volume': 173.52621005093687, u'kpoint_density': 2000, u'formula': u'N2', u'poscar': u'N4\n1.0\n5.577698 0.000000 0.000000\n0.000000 5.577698 0.000000\n0.000000 0.000000 5.577698\nN\n4\ndirect\n0.471208 0.971208 0.528792 N\n0.9712... | N4
1.0
5.577698 0.000000 0.000000
0.000000 5.577698 0.000000
0.000000 0.000000 5.577698
N
4
direct
0.471208 0.971208 0.528792 N
0.971208 0.528792 0.471208 N
0.028792 0.028792 0.028792 N
0.528792 0.471208 0.971208 N
| 0.000006 | -5.221849 | [1.0, 1.0, 1.0] | [[ 0.e+00 0.e+00 0.e+00 -1.e-05 0.e+00 0.e+00]
[ 0.e+00 0.e+00 0.e+00 0.e+00 -1.e-05 0.e+00]
[ 0.e+00 0.e+00 0.e+00 0.e+00 0.e+00 -1.e-05]] |
mp-1818 | SiF4 | 5 | -43m | 217 | 87.578884 | Full Formula (Si1 F4)
Reduced Formula: SiF4
abc : 4.845521 4.845520 4.845520
angles: 109.471215 109.471213 109.471224
Sites (5)
# SP a b c
--- ---- -------- -------- --------
0 F 1 1 0.673407
1 F 0.326593 0.326593 0.326593
2 F 0.673407 0 ... | #generated using pymatgen
data_SiF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84552046
_cell_length_b 4.84552046
_cell_length_c 4.84552046
_cell_angle_alpha 109.47122067
_cell_angle_beta 109.47122068
_cell_angle_gamma 109.47122059
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 5, u'space_group': 217, u'material_id': u'mp-1818', u'point_group': u'-43m', u'volume': 87.57888353145884, u'kpoint_density': 2000, u'formula': u'SiF4', u'poscar': u'Si1 F4\n1.0\n4.568401 0.000000 -1.615173\n-2.284200 3.956351 -1.615173\n0.000000 0.000000 4.845520\nF Si\n4 1\ndirect\n1.000000 1.000000 0.673... | Si1 F4
1.0
4.568401 0.000000 -1.615173
-2.284200 3.956351 -1.615173
0.000000 0.000000 4.845520
F Si
4 1
direct
1.000000 1.000000 0.673407 F
0.326593 0.326593 0.326593 F
0.673407 0.000000 1.000000 F
0.000000 0.673407 1.000000 F
0.000000 0.000000 0.000000 Si
| 0.046294 | -1.334475 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.08018333 0. 0. ]
[0. 0. 0. 0. 0.08018333 0. ]
[0. 0. 0. 0. 0. 0.08018333]] |
mp-9816 | GeF4 | 5 | -43m | 217 | 90.607188 | Full Formula (Ge1 F4)
Reduced Formula: GeF4
abc : 4.900738 4.900738 4.900738
angles: 109.471216 109.471217 109.471223
Sites (5)
# SP a b c
--- ---- -------- -------- --------
0 F 0 0 0.650371
1 F 0.349629 0.349629 0.349629
2 F 0.650371 0 ... | #generated using pymatgen
data_GeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90073833
_cell_length_b 4.90073833
_cell_length_c 4.90073833
_cell_angle_alpha 109.47122061
_cell_angle_beta 109.47122059
_cell_angle_gamma 109.47122064
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 5, u'space_group': 217, u'material_id': u'mp-9816', u'point_group': u'-43m', u'volume': 90.60718807850269, u'kpoint_density': 2000, u'formula': u'GeF4', u'poscar': u'Ge1 F4\n1.0\n4.620460 0.000000 -1.633579\n-2.310230 4.001436 -1.633579\n0.000000 0.000000 4.900738\nF Ge\n4 1\ndirect\n0.000000 0.000000 0.650... | Ge1 F4
1.0
4.620460 0.000000 -1.633579
-2.310230 4.001436 -1.633579
0.000000 0.000000 4.900738
F Ge
4 1
direct
0.000000 0.000000 0.650371 F
0.349629 0.349629 0.349629 F
0.650371 0.000000 0.000000 F
0.000000 0.650371 0.000000 F
0.000000 0.000000 0.000000 Ge
| 0.070637 | -1.150968 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.12234667 0. 0. ]
[0. 0. 0. 0. 0.12234667 0. ]
[0. 0. 0. 0. 0. 0.12234667]] |
mp-546633 | KClO4 | 6 | -43m | 216 | 111.005854 | Full Formula (K1 Cl1 O4)
Reduced Formula: KClO4
abc : 5.394458 5.394602 5.394458
angles: 60.000884 60.000002 60.000883
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 O 0.667339 0.11089 0.110886
1 O 0.110886 0.11089 0.667339
2 O 0.110886 ... | #generated using pymatgen
data_KClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39445816
_cell_length_b 5.39460219
_cell_length_c 5.39445767
_cell_angle_alpha 60.00088626
_cell_angle_beta 60.00000306
_cell_angle_gamma 60.00088898
_symmetry_Int_Tables_number 1
_chemical_formula_structural KC... | {u'nsites': 6, u'space_group': 216, u'material_id': u'mp-546633', u'point_group': u'-43m', u'volume': 111.0058538220805, u'kpoint_density': 2000, u'formula': u'KClO4', u'poscar': u'K1 Cl1 O4\n1.0\n4.671738 -0.000000 2.697229\n1.557246 4.404733 2.697229\n0.000000 0.000000 5.394458\nO K O Cl\n3 1 1 1\ndirect\n0.667339 0.... | K1 Cl1 O4
1.0
4.671738 -0.000000 2.697229
1.557246 4.404733 2.697229
0.000000 0.000000 5.394458
O K O Cl
3 1 1 1
direct
0.667339 0.110890 0.110886 O
0.110886 0.110890 0.667339 O
0.110886 0.110890 0.110886 O
0.500002 0.499993 0.500002 K
0.110887 0.667340 0.110887 O
0.000001 0.999997 0.000001 Cl
| 0.049192 | -1.308106 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.08520333 0. 0. ]
[ 0. 0. 0. 0. -0.08520333 0. ]
[ 0. 0. 0. 0. 0. -0.08520333]] |
mp-550759 | RbClO4 | 6 | -43m | 216 | 117.588221 | Full Formula (Rb1 Cl1 O4)
Reduced Formula: RbClO4
abc : 5.501728 5.496510 5.501727
angles: 59.968592 59.999999 59.968592
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 O 0.673763 0.108864 0.108687
1 O 0.108687 0.108864 0.673763
2 O 0.10868... | #generated using pymatgen
data_RbClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50172785
_cell_length_b 5.49651011
_cell_length_c 5.50172696
_cell_angle_alpha 59.96859219
_cell_angle_beta 59.99999909
_cell_angle_gamma 59.96858878
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | {u'nsites': 6, u'space_group': 216, u'material_id': u'mp-550759', u'point_group': u'-43m', u'volume': 117.5882210657808, u'kpoint_density': 2000, u'formula': u'RbClO4', u'poscar': u'Rb1 Cl1 O4\n1.0\n4.764636 0.000000 2.750864\n1.588212 4.485750 2.750864\n0.000000 0.000000 5.501727\nO Rb O Cl\n3 1 1 1\ndirect\n0.673763 ... | Rb1 Cl1 O4
1.0
4.764636 0.000000 2.750864
1.588212 4.485750 2.750864
0.000000 0.000000 5.501727
O Rb O Cl
3 1 1 1
direct
0.673763 0.108864 0.108687 O
0.108687 0.108864 0.673763 O
0.108687 0.108864 0.108687 O
0.500105 0.499686 0.500105 Rb
0.108860 0.673420 0.108860 O
0.999899 0.000302 0.999899 Cl
| 0.019166 | -1.717469 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.03319667 0. 0. ]
[ 0. 0. 0. 0. -0.03319667 0. ]
[ 0. 0. 0. 0. 0. -0.03319667]] |
mp-30530 | TlClO4 | 6 | -43m | 216 | 117.984345 | Full Formula (Tl1 Cl1 O4)
Reduced Formula: TlClO4
abc : 5.505285 5.505284 5.505285
angles: 60.000003 60.000006 60.000001
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 O 0.108797 0.673609 0.108797
1 O 0.673609 0.108797 0.108797
2 O 0.10879... | #generated using pymatgen
data_TlClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50528484
_cell_length_b 5.50528484
_cell_length_c 5.50528484
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000002
_cell_angle_gamma 60.00000003
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | {u'nsites': 6, u'space_group': 216, u'material_id': u'mp-30530', u'point_group': u'-43m', u'volume': 117.98434466868464, u'kpoint_density': 2000, u'formula': u'TlClO4', u'poscar': u'Tl1 Cl1 O4\n1.0\n4.767717 0.000000 2.752642\n1.589239 4.495046 2.752642\n0.000000 0.000000 5.505285\nO Cl Tl\n4 1 1\ndirect\n0.108797 0.67... | Tl1 Cl1 O4
1.0
4.767717 0.000000 2.752642
1.589239 4.495046 2.752642
0.000000 0.000000 5.505285
O Cl Tl
4 1 1
direct
0.108797 0.673609 0.108797 O
0.673609 0.108797 0.108797 O
0.108797 0.108797 0.108797 O
0.108797 0.108797 0.673609 O
0.000000 0.000000 0.000000 Cl
0.500000 0.500000 0.500000 Tl
| 0.117523 | -0.929877 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.20355667 0. 0. ]
[ 0. 0. 0. 0. -0.20355667 0. ]
[ 0. 0. 0. 0. 0. -0.20355667]] |
mp-1220 | Be5Au | 6 | -43m | 216 | 57.291298 | Full Formula (Be5 Au1)
Reduced Formula: Be5Au
abc : 4.327143 4.327142 4.327143
angles: 60.000004 60.000007 59.999997
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Be 0.624643 0.126072 0.624643
1 Be 0.25 0.25 0.25
2 Be 0.624643 0.624... | #generated using pymatgen
data_Be5Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32714273
_cell_length_b 4.32714274
_cell_length_c 4.32714273
_cell_angle_alpha 59.99999998
_cell_angle_beta 59.99999994
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be... | {u'nsites': 6, u'space_group': 216, u'material_id': u'mp-1220', u'point_group': u'-43m', u'volume': 57.29129836314029, u'kpoint_density': 2000, u'formula': u'Be5Au', u'poscar': u'Be5 Au1\n1.0\n3.747416 0.000000 2.163571\n1.249139 3.533097 2.163571\n0.000000 0.000000 4.327143\nBe Au\n5 1\ndirect\n0.624643 0.126072 0.624... | Be5 Au1
1.0
3.747416 0.000000 2.163571
1.249139 3.533097 2.163571
0.000000 0.000000 4.327143
Be Au
5 1
direct
0.624643 0.126072 0.624643 Be
0.250000 0.250000 0.250000 Be
0.624643 0.624643 0.624643 Be
0.624643 0.624643 0.126072 Be
0.126072 0.624643 0.624643 Be
0.000000 0.000000 0.000000 Au
| 0.06407 | -1.193345 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.11097333 0. 0. ]
[ 0. 0. 0. 0. -0.11097333 0. ]
[ 0. 0. 0. 0. 0. -0.11097333]] |
mp-34337 | H4NCl | 6 | -43m | 215 | 58.280854 | Full Formula (H4 N1 Cl1)
Reduced Formula: H4NCl
abc : 3.877115 3.877115 3.877115
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Cl 0.5 0.5 0.5
1 H 0.155153 0.155153 0.844847
2 H 0.155153 0.84... | #generated using pymatgen
data_H4NCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87711457
_cell_length_b 3.87711457
_cell_length_c 3.87711457
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H4... | {u'nsites': 6, u'space_group': 215, u'material_id': u'mp-34337', u'point_group': u'-43m', u'volume': 58.280853635021906, u'kpoint_density': 2000, u'formula': u'H4NCl', u'poscar': u'H4 N1 Cl1\n1.0\n3.877115 0.000000 0.000000\n0.000000 3.877115 0.000000\n0.000000 0.000000 3.877115\nCl H N\n1 4 1\ndirect\n0.500000 0.50000... | H4 N1 Cl1
1.0
3.877115 0.000000 0.000000
0.000000 3.877115 0.000000
0.000000 0.000000 3.877115
Cl H N
1 4 1
direct
0.500000 0.500000 0.500000 Cl
0.155153 0.155153 0.844847 H
0.155153 0.844847 0.155153 H
0.844847 0.155153 0.155153 H
0.844847 0.844847 0.844847 H
0.000000 0.000000 0.000000 N
| 0.112676 | -0.948169 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.19516 0. 0. ]
[0. 0. 0. 0. 0.19516 0. ]
[0. 0. 0. 0. 0. 0.19516]] |
mp-36248 | H4BrN | 6 | -43m | 215 | 67.002519 | Full Formula (H4 Br1 N1)
Reduced Formula: H4BrN
abc : 4.061599 4.061599 4.061599
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Br 0.5 0.5 0.5
1 H 0.148046 0.148046 0.851954
2 H 0.148046 0.85... | #generated using pymatgen
data_H4BrN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06159900
_cell_length_b 4.06159900
_cell_length_c 4.06159900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H4... | {u'nsites': 6, u'space_group': 215, u'material_id': u'mp-36248', u'point_group': u'-43m', u'volume': 67.00251897512452, u'kpoint_density': 2000, u'formula': u'H4BrN', u'poscar': u'H4 Br1 N1\n1.0\n4.061599 0.000000 0.000000\n0.000000 4.061599 0.000000\n0.000000 0.000000 4.061599\nBr H N\n1 4 1\ndirect\n0.500000 0.500000... | H4 Br1 N1
1.0
4.061599 0.000000 0.000000
0.000000 4.061599 0.000000
0.000000 0.000000 4.061599
Br H N
1 4 1
direct
0.500000 0.500000 0.500000 Br
0.148046 0.148046 0.851954 H
0.148046 0.851954 0.148046 H
0.851954 0.148046 0.148046 H
0.851954 0.851954 0.851954 H
0.000000 0.000000 0.000000 N
| 0.07509 | -1.124418 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.13006 0. 0. ]
[0. 0. 0. 0. 0.13006 0. ]
[0. 0. 0. 0. 0. 0.13006]] |
mp-570744 | Si3As4 | 7 | -43m | 215 | 154.822771 | Full Formula (Si3 As4)
Reduced Formula: Si3As4
abc : 5.366665 5.366665 5.375587
angles: 90.000000 90.000000 90.000000
Sites (7)
# SP a b c
--- ---- -------- -------- --------
0 Si 0 0 0
1 Si 0.5 0 0.5
2 Si 0 0.5 0.... | #generated using pymatgen
data_Si3As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36666494
_cell_length_b 5.36666494
_cell_length_c 5.37558671
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | {u'nsites': 7, u'space_group': 215, u'material_id': u'mp-570744', u'point_group': u'-43m', u'volume': 154.82277049698703, u'kpoint_density': 2000, u'formula': u'Si3As4', u'poscar': u'Si3 As4\n1.0\n5.366665 0.000000 0.000000\n0.000000 5.366665 0.000000\n0.000000 0.000000 5.375587\nSi As\n3 4\ndirect\n0.000000 0.000000 0... | Si3 As4
1.0
5.366665 0.000000 0.000000
0.000000 5.366665 0.000000
0.000000 0.000000 5.375587
Si As
3 4
direct
0.000000 0.000000 0.000000 Si
0.500000 0.000000 0.500000 Si
0.000000 0.500000 0.500000 Si
0.721156 0.278844 0.778412 As
0.278844 0.721156 0.778412 As
0.278844 0.278844 0.221588 As
0.721156 0.721156 0.221588 As
| 0.196767 | -0.706048 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.34081 0. 0. ]
[0. 0. 0. 0. 0.34081 0. ]
[0. 0. 0. 0. 0. 0.34081]] |
mp-570377 | Sn3As4 | 7 | -43m | 215 | 201.353886 | Full Formula (Sn3 As4)
Reduced Formula: Sn3As4
abc : 5.860661 5.860661 5.862283
angles: 90.000000 90.000000 90.000000
Sites (7)
# SP a b c
--- ---- -------- -------- -------
0 Sn 0 0 0
1 Sn 0.5 0 0.5
2 Sn 0 0.5 0.5
... | #generated using pymatgen
data_Sn3As4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86066118
_cell_length_b 5.86066118
_cell_length_c 5.86228308
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | {u'nsites': 7, u'space_group': 215, u'material_id': u'mp-570377', u'point_group': u'-43m', u'volume': 201.35388562182825, u'kpoint_density': 2000, u'formula': u'Sn3As4', u'poscar': u'Sn3 As4\n1.0\n5.860661 0.000000 0.000000\n0.000000 5.860661 0.000000\n0.000000 0.000000 5.862283\nSn As\n3 4\ndirect\n0.000000 0.000000 0... | Sn3 As4
1.0
5.860661 0.000000 0.000000
0.000000 5.860661 0.000000
0.000000 0.000000 5.862283
Sn As
3 4
direct
0.000000 0.000000 0.000000 Sn
0.500000 0.000000 0.500000 Sn
0.000000 0.500000 0.500000 Sn
0.286971 0.713029 0.786970 As
0.713029 0.286971 0.786970 As
0.286971 0.286971 0.213030 As
0.713029 0.713029 0.213030 As
| 0.175655 | -0.755339 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.30424333 0. 0. ]
[0. 0. 0. 0. 0.30424333 0. ]
[0. 0. 0. 0. 0. 0.30424333]] |
mp-3762 | VCu3S4 | 8 | -43m | 215 | 158.592415 | Full Formula (V1 Cu3 S4)
Reduced Formula: VCu3S4
abc : 5.412868 5.412868 5.412868
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 S 0.763324 0.236676 0.763324
1 S 0.236676 0.763324 0.763324
2 S 0.763324... | #generated using pymatgen
data_VCu3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41286843
_cell_length_b 5.41286843
_cell_length_c 5.41286843
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | {u'nsites': 8, u'space_group': 215, u'material_id': u'mp-3762', u'point_group': u'-43m', u'volume': 158.59241505051557, u'kpoint_density': 2000, u'formula': u'VCu3S4', u'poscar': u'V1 Cu3 S4\n1.0\n5.412868 0.000000 0.000000\n0.000000 5.412868 0.000000\n0.000000 0.000000 5.412868\nS V Cu\n4 1 3\ndirect\n0.763324 0.23667... | V1 Cu3 S4
1.0
5.412868 0.000000 0.000000
0.000000 5.412868 0.000000
0.000000 0.000000 5.412868
S V Cu
4 1 3
direct
0.763324 0.236676 0.763324 S
0.236676 0.763324 0.763324 S
0.763324 0.763324 0.236676 S
0.236676 0.236676 0.236676 S
0.000000 0.000000 0.000000 V
0.000000 0.500000 0.000000 Cu
0.000000 0.000000 0.500000 Cu
... | 0.062311 | -1.205435 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.10792667 0. 0. ]
[0. 0. 0. 0. 0.10792667 0. ]
[0. 0. 0. 0. 0. 0.10792667]] |
mp-4043 | NbCu3Se4 | 8 | -43m | 215 | 186.213365 | Full Formula (Nb1 Cu3 Se4)
Reduced Formula: NbCu3Se4
abc : 5.710449 5.710449 5.710449
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Cu 0.5 0 0
1 Cu 0 0 0.5
2 Cu 0 0.5 ... | #generated using pymatgen
data_NbCu3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71044933
_cell_length_b 5.71044933
_cell_length_c 5.71044933
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 215, u'material_id': u'mp-4043', u'point_group': u'-43m', u'volume': 186.21336445935307, u'kpoint_density': 2000, u'formula': u'NbCu3Se4', u'poscar': u'Nb1 Cu3 Se4\n1.0\n5.710449 0.000000 0.000000\n0.000000 5.710449 0.000000\n0.000000 0.000000 5.710449\nCu Se Nb\n3 4 1\ndirect\n0.500000 0... | Nb1 Cu3 Se4
1.0
5.710449 0.000000 0.000000
0.000000 5.710449 0.000000
0.000000 0.000000 5.710449
Cu Se Nb
3 4 1
direct
0.500000 0.000000 0.000000 Cu
0.000000 0.000000 0.500000 Cu
0.000000 0.500000 0.000000 Cu
0.249497 0.249497 0.249497 Se
0.750503 0.750503 0.249497 Se
0.750503 0.249497 0.750503 Se
0.249497 0.750503 0.7... | 0.019089 | -1.719217 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.03306333 0. 0. ]
[0. 0. 0. 0. 0.03306333 0. ]
[0. 0. 0. 0. 0. 0.03306333]] |
mp-189 | SiRu | 8 | 23 | 198 | 106.837313 | Full Formula (Si4 Ru4)
Reduced Formula: SiRu
abc : 4.745052 4.745052 4.745052
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.162535 0.337465 0.662535
1 Si 0.337465 0.662535 0.162535
2 Si 0.662535 0.... | #generated using pymatgen
data_SiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74505211
_cell_length_b 4.74505211
_cell_length_c 4.74505211
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiR... | {u'nsites': 8, u'space_group': 198, u'material_id': u'mp-189', u'point_group': u'23', u'volume': 106.83731343751283, u'kpoint_density': 2000, u'formula': u'SiRu', u'poscar': u'Si4 Ru4\n1.0\n4.745052 0.000000 0.000000\n0.000000 4.745052 0.000000\n0.000000 0.000000 4.745052\nSi Ru\n4 4\ndirect\n0.162535 0.337465 0.662535... | Si4 Ru4
1.0
4.745052 0.000000 0.000000
0.000000 4.745052 0.000000
0.000000 0.000000 4.745052
Si Ru
4 4
direct
0.162535 0.337465 0.662535 Si
0.337465 0.662535 0.162535 Si
0.662535 0.162535 0.337465 Si
0.837465 0.837465 0.837465 Si
0.870894 0.629106 0.370894 Ru
0.629106 0.370894 0.870894 Ru
0.370894 0.870894 0.629106 Ru
... | 0.752108 | -0.12372 | [1.0, 1.0, 1.0] | [[0. 0. 0. 1.30269 0. 0. ]
[0. 0. 0. 0. 1.30269 0. ]
[0. 0. 0. 0. 0. 1.30269]] |
mp-2488 | SiOs | 8 | 23 | 198 | 110.184737 | Full Formula (Si4 Os4)
Reduced Formula: SiOs
abc : 4.794101 4.794101 4.794101
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.16455 0.33545 0.66455
1 Si 0.33545 0.66455 0.16455
2 Si 0.66455 0.16... | #generated using pymatgen
data_SiOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79410063
_cell_length_b 4.79410063
_cell_length_c 4.79410063
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO... | {u'nsites': 8, u'space_group': 198, u'material_id': u'mp-2488', u'point_group': u'23', u'volume': 110.1847364972429, u'kpoint_density': 2000, u'formula': u'SiOs', u'poscar': u'Si4 Os4\n1.0\n4.794101 0.000000 0.000000\n0.000000 4.794101 0.000000\n0.000000 0.000000 4.794101\nSi Os\n4 4\ndirect\n0.164550 0.335450 0.664550... | Si4 Os4
1.0
4.794101 0.000000 0.000000
0.000000 4.794101 0.000000
0.000000 0.000000 4.794101
Si Os
4 4
direct
0.164550 0.335450 0.664550 Si
0.335450 0.664550 0.164550 Si
0.664550 0.164550 0.335450 Si
0.835450 0.835450 0.835450 Si
0.877178 0.622822 0.377178 Os
0.622822 0.377178 0.877178 Os
0.377178 0.877178 0.622822 Os
... | 0.772535 | -0.112082 | [1.0, 1.0, 1.0] | [[0. 0. 0. 1.33807 0. 0. ]
[0. 0. 0. 0. 1.33807 0. ]
[0. 0. 0. 0. 0. 1.33807]] |
mp-154 | N2 | 8 | 23 | 198 | 202.516641 | Full Formula (N8)
Reduced Formula: N2
abc : 5.872462 5.872462 5.872462
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 N 0.063953 0.063953 0.063953
1 N 0.436047 0.936047 0.563953
2 N 0.563953 0.436047 ... | #generated using pymatgen
data_N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87246231
_cell_length_b 5.87246231
_cell_length_c 5.87246231
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N2
_c... | {u'nsites': 8, u'space_group': 198, u'material_id': u'mp-154', u'point_group': u'23', u'volume': 202.51664049215708, u'kpoint_density': 2000, u'formula': u'N2', u'poscar': u'N8\n1.0\n5.872462 0.000000 0.000000\n0.000000 5.872462 0.000000\n0.000000 0.000000 5.872462\nN\n8\ndirect\n0.063953 0.063953 0.063953 N\n0.436047 ... | N8
1.0
5.872462 0.000000 0.000000
0.000000 5.872462 0.000000
0.000000 0.000000 5.872462
N
8
direct
0.063953 0.063953 0.063953 N
0.436047 0.936047 0.563953 N
0.563953 0.436047 0.936047 N
0.936047 0.563953 0.436047 N
0.954523 0.954523 0.954523 N
0.545477 0.045477 0.454523 N
0.454523 0.545477 0.045477 N
0.045477 0.454523 ... | 0.000537 | -3.270026 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.00093 0. 0. ]
[ 0. 0. 0. 0. -0.00093 0. ]
[ 0. 0. 0. 0. 0. -0.00093]] |
mp-21855 | VCu3Se4 | 8 | -43m | 215 | 180.413874 | Full Formula (V1 Cu3 Se4)
Reduced Formula: VCu3Se4
abc : 5.650540 5.650540 5.650540
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ------- ------- -------
0 V 0 0 0
1 Cu 0 0.5 0
2 Cu 0 0 0.5
3 Cu ... | #generated using pymatgen
data_VCu3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65054031
_cell_length_b 5.65054031
_cell_length_c 5.65054031
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 215, u'material_id': u'mp-21855', u'point_group': u'-43m', u'volume': 180.41387408637925, u'kpoint_density': 2000, u'formula': u'VCu3Se4', u'poscar': u'V1 Cu3 Se4\n1.0\n5.650540 0.000000 0.000000\n0.000000 5.650540 0.000000\n0.000000 0.000000 5.650540\nV Cu Se\n1 3 4\ndirect\n0.000000 0.0... | V1 Cu3 Se4
1.0
5.650540 0.000000 0.000000
0.000000 5.650540 0.000000
0.000000 0.000000 5.650540
V Cu Se
1 3 4
direct
0.000000 0.000000 0.000000 V
0.000000 0.500000 0.000000 Cu
0.000000 0.000000 0.500000 Cu
0.500000 0.000000 0.000000 Cu
0.242020 0.242020 0.242020 Se
0.757980 0.757980 0.242020 Se
0.242020 0.757980 0.7579... | 0.093721 | -1.028163 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.16233 0. 0. ]
[0. 0. 0. 0. 0.16233 0. ]
[0. 0. 0. 0. 0. 0.16233]] |
mp-10748 | TaCu3S4 | 8 | -43m | 215 | 169.427163 | Full Formula (Ta1 Cu3 S4)
Reduced Formula: TaCu3S4
abc : 5.533429 5.533429 5.533429
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 S 0.242028 0.757973 0.757973
1 S 0.757973 0.757973 0.242028
2 S 0.7579... | #generated using pymatgen
data_TaCu3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53342906
_cell_length_b 5.53342906
_cell_length_c 5.53342906
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 215, u'material_id': u'mp-10748', u'point_group': u'-43m', u'volume': 169.4271633359091, u'kpoint_density': 2000, u'formula': u'TaCu3S4', u'poscar': u'Ta1 Cu3 S4\n1.0\n5.533429 0.000000 0.000000\n0.000000 5.533429 0.000000\n0.000000 0.000000 5.533429\nS Cu Ta\n4 3 1\ndirect\n0.242028 0.75... | Ta1 Cu3 S4
1.0
5.533429 0.000000 0.000000
0.000000 5.533429 0.000000
0.000000 0.000000 5.533429
S Cu Ta
4 3 1
direct
0.242028 0.757973 0.757973 S
0.757973 0.757973 0.242028 S
0.757973 0.242028 0.757973 S
0.242028 0.242028 0.242028 S
0.000000 0.000000 0.500000 Cu
0.000000 0.500000 0.000000 Cu
0.500000 0.000000 0.000000 ... | 0.024235 | -1.615557 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.04197667 0. 0. ]
[0. 0. 0. 0. 0.04197667 0. ]
[0. 0. 0. 0. 0. 0.04197667]] |
mp-5621 | NbCu3S4 | 8 | -43m | 215 | 168.646706 | Full Formula (Nb1 Cu3 S4)
Reduced Formula: NbCu3S4
abc : 5.524920 5.524920 5.524920
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 S 0.243136 0.756864 0.756864
1 S 0.756864 0.756864 0.243136
2 S 0.7568... | #generated using pymatgen
data_NbCu3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52491950
_cell_length_b 5.52491950
_cell_length_c 5.52491950
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 215, u'material_id': u'mp-5621', u'point_group': u'-43m', u'volume': 168.64670629397213, u'kpoint_density': 2000, u'formula': u'NbCu3S4', u'poscar': u'Nb1 Cu3 S4\n1.0\n5.524920 0.000000 0.000000\n0.000000 5.524920 0.000000\n0.000000 0.000000 5.524920\nS Cu Nb\n4 3 1\ndirect\n0.243136 0.75... | Nb1 Cu3 S4
1.0
5.524920 0.000000 0.000000
0.000000 5.524920 0.000000
0.000000 0.000000 5.524920
S Cu Nb
4 3 1
direct
0.243136 0.756864 0.756864 S
0.756864 0.756864 0.243136 S
0.756864 0.243136 0.756864 S
0.243136 0.243136 0.243136 S
0.500000 0.000000 0.000000 Cu
0.000000 0.000000 0.500000 Cu
0.000000 0.500000 0.000000 ... | 0.00199 | -2.701147 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.00344667 0. 0. ]
[0. 0. 0. 0. 0.00344667 0. ]
[0. 0. 0. 0. 0. 0.00344667]] |
mp-4081 | TaCu3Se4 | 8 | -43m | 215 | 186.375745 | Full Formula (Ta1 Cu3 Se4)
Reduced Formula: TaCu3Se4
abc : 5.712109 5.712109 5.712109
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Cu 0.5 0 0
1 Cu 0 0 0.5
2 Cu 0 0.5 ... | #generated using pymatgen
data_TaCu3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71210871
_cell_length_b 5.71210871
_cell_length_c 5.71210871
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 215, u'material_id': u'mp-4081', u'point_group': u'-43m', u'volume': 186.37574495575893, u'kpoint_density': 2000, u'formula': u'TaCu3Se4', u'poscar': u'Ta1 Cu3 Se4\n1.0\n5.712109 0.000000 0.000000\n0.000000 5.712109 0.000000\n0.000000 0.000000 5.712109\nCu Se Ta\n3 4 1\ndirect\n0.500000 0... | Ta1 Cu3 Se4
1.0
5.712109 0.000000 0.000000
0.000000 5.712109 0.000000
0.000000 0.000000 5.712109
Cu Se Ta
3 4 1
direct
0.500000 0.000000 0.000000 Cu
0.000000 0.000000 0.500000 Cu
0.000000 0.500000 0.000000 Cu
0.248956 0.248956 0.248956 Se
0.751044 0.751044 0.248956 Se
0.751044 0.248956 0.751044 Se
0.248956 0.751044 0.7... | 0.036481 | -1.437933 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.06318667 0. 0. ]
[0. 0. 0. 0. 0.06318667 0. ]
[0. 0. 0. 0. 0. 0.06318667]] |
mp-850275 | Li3SbS4 | 8 | -43m | 215 | 233.980027 | Full Formula (Li3 Sb1 S4)
Reduced Formula: Li3SbS4
abc : 6.162065 6.162065 6.162065
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Li 0 0 0.5
1 Li 0 0.5 0
2 Li 0.5 0 ... | #generated using pymatgen
data_Li3SbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16206482
_cell_length_b 6.16206482
_cell_length_c 6.16206482
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 215, u'material_id': u'mp-850275', u'point_group': u'-43m', u'volume': 233.98002729931991, u'kpoint_density': 2000, u'formula': u'Li3SbS4', u'poscar': u'Li3 Sb1 S4\n1.0\n6.162065 0.000000 0.000000\n0.000000 6.162065 0.000000\n0.000000 0.000000 6.162065\nLi Sb S\n3 1 4\ndirect\n0.000000 0.... | Li3 Sb1 S4
1.0
6.162065 0.000000 0.000000
0.000000 6.162065 0.000000
0.000000 0.000000 6.162065
Li Sb S
3 1 4
direct
0.000000 0.000000 0.500000 Li
0.000000 0.500000 0.000000 Li
0.500000 0.000000 0.000000 Li
0.000000 0.000000 0.000000 Sb
0.220343 0.220343 0.220343 S
0.220343 0.779657 0.779657 S
0.779657 0.220343 0.77965... | 0.003043 | -2.516698 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.00527 0. 0. ]
[0. 0. 0. 0. 0.00527 0. ]
[0. 0. 0. 0. 0. 0.00527]] |
mp-755309 | Li3NbS4 | 8 | -43m | 215 | 227.549224 | Full Formula (Li3 Nb1 S4)
Reduced Formula: Li3NbS4
abc : 6.105086 6.105086 6.105086
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Li 0 0 0.5
1 Li 0 0.5 0
2 Li 0.5 0 ... | #generated using pymatgen
data_Li3NbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10508600
_cell_length_b 6.10508600
_cell_length_c 6.10508600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 8, u'space_group': 215, u'material_id': u'mp-755309', u'point_group': u'-43m', u'volume': 227.54922368490838, u'kpoint_density': 2000, u'formula': u'Li3NbS4', u'poscar': u'Li3 Nb1 S4\n1.0\n6.105086 0.000000 0.000000\n0.000000 6.105086 0.000000\n0.000000 0.000000 6.105086\nLi Nb S\n3 1 4\ndirect\n0.000000 0.... | Li3 Nb1 S4
1.0
6.105086 0.000000 0.000000
0.000000 6.105086 0.000000
0.000000 0.000000 6.105086
Li Nb S
3 1 4
direct
0.000000 0.000000 0.500000 Li
0.000000 0.500000 0.000000 Li
0.500000 0.000000 0.000000 Li
0.000000 0.000000 0.000000 Nb
0.216375 0.216375 0.216375 S
0.216375 0.783625 0.783625 S
0.783625 0.216375 0.78362... | 0.003006 | -2.522011 | [1.0, 1.0, 1.0] | [[ 0. 0. 0. -0.00520667 0. 0. ]
[ 0. 0. 0. 0. -0.00520667 0. ]
[ 0. 0. 0. 0. 0. -0.00520667]] |
mp-760375 | Li3VS4 | 8 | -43m | 215 | 211.221228 | Full Formula (Li3 V1 S4)
Reduced Formula: Li3VS4
abc : 5.955422 5.955422 5.955422
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ------- ------- -------
0 Li 0 0 0.5
1 Li 0 0.5 0
2 Li 0.5 0 0
3 V ... | #generated using pymatgen
data_Li3VS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95542173
_cell_length_b 5.95542173
_cell_length_c 5.95542173
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | {u'nsites': 8, u'space_group': 215, u'material_id': u'mp-760375', u'point_group': u'-43m', u'volume': 211.22122825188566, u'kpoint_density': 2000, u'formula': u'Li3VS4', u'poscar': u'Li3 V1 S4\n1.0\n5.955422 0.000000 0.000000\n0.000000 5.955422 0.000000\n0.000000 0.000000 5.955422\nLi V S\n3 1 4\ndirect\n0.000000 0.000... | Li3 V1 S4
1.0
5.955422 0.000000 0.000000
0.000000 5.955422 0.000000
0.000000 0.000000 5.955422
Li V S
3 1 4
direct
0.000000 0.000000 0.500000 Li
0.000000 0.500000 0.000000 Li
0.500000 0.000000 0.000000 Li
0.000000 0.000000 0.000000 V
0.209620 0.209620 0.209620 S
0.209620 0.790380 0.790380 S
0.790380 0.209620 0.790380 S... | 0.040873 | -1.388563 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.07079333 0. 0. ]
[0. 0. 0. 0. 0.07079333 0. ]
[0. 0. 0. 0. 0. 0.07079333]] |
mp-571436 | SnI4 | 5 | -43m | 215 | 298.938923 | Full Formula (Sn1 I4)
Reduced Formula: SnI4
abc : 6.686428 6.686428 6.686428
angles: 90.000000 90.000000 90.000000
Sites (5)
# SP a b c
--- ---- -------- -------- --------
0 Sn 0 0 0
1 I 0.233903 0.766097 0.766097
2 I 0.766097 0.233903 ... | #generated using pymatgen
data_SnI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68642773
_cell_length_b 6.68642773
_cell_length_c 6.68642773
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnI... | {u'nsites': 5, u'space_group': 215, u'material_id': u'mp-571436', u'point_group': u'-43m', u'volume': 298.93892244990985, u'kpoint_density': 2000, u'formula': u'SnI4', u'poscar': u'Sn1 I4\n1.0\n6.686428 0.000000 0.000000\n0.000000 6.686428 0.000000\n0.000000 0.000000 6.686428\nSn I\n1 4\ndirect\n0.000000 0.000000 0.000... | Sn1 I4
1.0
6.686428 0.000000 0.000000
0.000000 6.686428 0.000000
0.000000 0.000000 6.686428
Sn I
1 4
direct
0.000000 0.000000 0.000000 Sn
0.233903 0.766097 0.766097 I
0.766097 0.233903 0.766097 I
0.766097 0.766097 0.233903 I
0.233903 0.233903 0.233903 I
| 0.015419 | -1.811944 | [1.0, 1.0, 1.0] | [[0. 0. 0. 0.02670667 0. 0. ]
[0. 0. 0. 0. 0.02670667 0. ]
[0. 0. 0. 0. 0. 0.02670667]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.