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
_chemical_formula_sum 'Ag1 I1'
_cell_volume 73.2195833241
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag1 1 0.000000 0.000000 0.000000 1
I I2 1 0.250000 0.250000 0.250000 1
|
{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 Ag\n0.250000 0.250000 0.250000 I\n', u'structure': u"#generated using pymatgen\ndata_AgI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69584858\n_cell_length_b 4.69584857\n_cell_length_c 4.69584857\n_cell_angle_alpha 59.99999994\n_cell_angle_beta 59.99999998\n_cell_angle_gamma 59.99999995\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgI\n_chemical_formula_sum 'Ag1 I1'\n_cell_volume 73.2195833241\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000000 0.000000 0.000000 1\n I I2 1 0.250000 0.250000 0.250000 1\n"}
|
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 CdTe
_chemical_formula_sum 'Cd1 Te1'
_cell_volume 72.8272079484
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd1 1 0.000000 0.000000 0.000000 1
Te Te2 1 0.250000 0.250000 0.250000 1
|
{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 0.000000 Cd\n0.250000 0.250000 0.250000 Te\n', u'structure': u"#generated using pymatgen\ndata_CdTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68744537\n_cell_length_b 4.68744537\n_cell_length_c 4.68744537\n_cell_angle_alpha 60.00000006\n_cell_angle_beta 60.00000006\n_cell_angle_gamma 60.00000008\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdTe\n_chemical_formula_sum 'Cd1 Te1'\n_cell_volume 72.8272079484\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.000000 0.000000 0.000000 1\n Te Te2 1 0.250000 0.250000 0.250000 1\n"}
|
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
_chemical_formula_sum 'B1 N1'
_cell_volume 11.9172094079
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B1 1 0.000000 0.000000 0.000000 1
N N2 1 0.250000 0.250000 0.250000 1
|
{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\n0.250000 0.250000 0.250000 N\n', u'structure': u"#generated using pymatgen\ndata_BN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.56387308\n_cell_length_b 2.56387309\n_cell_length_c 2.56387308\n_cell_angle_alpha 60.00000008\n_cell_angle_beta 60.00000001\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BN\n_chemical_formula_sum 'B1 N1'\n_cell_volume 11.9172094079\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.000000 0.000000 0.000000 1\n N N2 1 0.250000 0.250000 0.250000 1\n"}
|
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
_chemical_formula_sum 'Zn1 S1'
_cell_volume 40.4756751405
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
S S1 1 0.250000 0.250000 0.250000 1
Zn Zn2 1 0.000000 0.000000 0.000000 1
|
{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 0.250000 S\n0.000000 0.000000 0.000000 Zn\n', u'structure': u"#generated using pymatgen\ndata_ZnS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85392300\n_cell_length_b 3.85392300\n_cell_length_c 3.85392300\n_cell_angle_alpha 59.99999998\n_cell_angle_beta 59.99999998\n_cell_angle_gamma 59.99999999\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnS\n_chemical_formula_sum 'Zn1 S1'\n_cell_volume 40.4756751405\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S1 1 0.250000 0.250000 0.250000 1\n Zn Zn2 1 0.000000 0.000000 0.000000 1\n"}
|
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 ZnTe
_chemical_formula_sum 'Zn1 Te1'
_cell_volume 59.1456154302
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn1 1 0.000000 0.000000 0.000000 1
Te Te2 1 0.250000 0.250000 0.250000 1
|
{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 0.000000 Zn\n0.250000 0.250000 0.250000 Te\n', u'structure': u"#generated using pymatgen\ndata_ZnTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37333270\n_cell_length_b 4.37333270\n_cell_length_c 4.37333270\n_cell_angle_alpha 60.00000003\n_cell_angle_beta 60.00000002\n_cell_angle_gamma 59.99999998\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnTe\n_chemical_formula_sum 'Zn1 Te1'\n_cell_volume 59.1456154302\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.000000 0.000000 0.000000 1\n Te Te2 1 0.250000 0.250000 0.250000 1\n"}
|
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
_chemical_formula_sum 'Zn1 O1'
_cell_volume 24.8184331164
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn1 1 0.000000 0.000000 0.000000 1
O O2 1 0.250000 0.250000 0.250000 1
|
{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 Zn\n0.250000 0.250000 0.250000 O\n', u'structure': u"#generated using pymatgen\ndata_ZnO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.27413428\n_cell_length_b 3.27413374\n_cell_length_c 3.27413388\n_cell_angle_alpha 59.99999861\n_cell_angle_beta 60.00000406\n_cell_angle_gamma 60.00000360\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnO\n_chemical_formula_sum 'Zn1 O1'\n_cell_volume 24.8184331164\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.000000 0.000000 0.000000 1\n O O2 1 0.250000 0.250000 0.250000 1\n"}
|
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 ZnSe
_chemical_formula_sum 'Zn1 Se1'
_cell_volume 47.3376454287
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn1 1 0.000000 0.000000 0.000000 1
Se Se2 1 0.250000 0.250000 0.250000 1
|
{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 0.000000 Zn\n0.250000 0.250000 0.250000 Se\n', u'structure': u"#generated using pymatgen\ndata_ZnSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06044734\n_cell_length_b 4.06044735\n_cell_length_c 4.06044735\n_cell_angle_alpha 60.00000006\n_cell_angle_beta 60.00000002\n_cell_angle_gamma 60.00000010\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnSe\n_chemical_formula_sum 'Zn1 Se1'\n_cell_volume 47.3376454287\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.000000 0.000000 0.000000 1\n Se Se2 1 0.250000 0.250000 0.250000 1\n"}
|
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
_chemical_formula_sum 'Be1 O1'
_cell_volume 13.9805480869
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be1 1 0.000000 0.000000 0.000000 1
O O2 1 0.250000 0.250000 0.250000 1
|
{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 Be\n0.250000 0.250000 0.250000 O\n', u'structure': u"#generated using pymatgen\ndata_BeO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.70403971\n_cell_length_b 2.70403971\n_cell_length_c 2.70403971\n_cell_angle_alpha 60.00000012\n_cell_angle_beta 60.00000007\n_cell_angle_gamma 60.00000003\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeO\n_chemical_formula_sum 'Be1 O1'\n_cell_volume 13.9805480869\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.000000 0.000000 0.000000 1\n O O2 1 0.250000 0.250000 0.250000 1\n"}
|
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
_chemical_formula_sum 'Ga1 N1'
_cell_volume 23.4804762501
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N N1 1 0.250000 0.250000 0.250000 1
Ga Ga2 1 0.000000 0.000000 0.000000 1
|
{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\n0.000000 0.000000 0.000000 Ga\n', u'structure': u"#generated using pymatgen\ndata_GaN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.21420792\n_cell_length_b 3.21420791\n_cell_length_c 3.21420792\n_cell_angle_alpha 59.99999993\n_cell_angle_beta 59.99999998\n_cell_angle_gamma 59.99999999\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaN\n_chemical_formula_sum 'Ga1 N1'\n_cell_volume 23.4804762501\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N1 1 0.250000 0.250000 0.250000 1\n Ga Ga2 1 0.000000 0.000000 0.000000 1\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
_chemical_formula_sum 'Cu1 I1'
_cell_volume 54.93133766
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu1 1 0.839338 0.720221 0.720221 1
I I2 1 0.075662 0.974779 0.974779 1
|
{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 Cu\n0.075662 0.974779 0.974779 I\n', u'structure': u"#generated using pymatgen\ndata_CuI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22605871\n_cell_length_b 4.30895585\n_cell_length_c 4.30895549\n_cell_angle_alpha 60.00000283\n_cell_angle_beta 59.34897101\n_cell_angle_gamma 59.34897413\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuI\n_chemical_formula_sum 'Cu1 I1'\n_cell_volume 54.93133766\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.839338 0.720221 0.720221 1\n I I2 1 0.075662 0.974779 0.974779 1\n"}
|
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
_chemical_formula_sum 'B1 P1'
_cell_volume 23.499693655
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B1 1 0.000000 0.000000 0.000000 1
P P2 1 0.250000 0.250000 0.250000 1
|
{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\n0.250000 0.250000 0.250000 P\n', u'structure': u"#generated using pymatgen\ndata_BP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.21508456\n_cell_length_b 3.21508456\n_cell_length_c 3.21508456\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 59.99999996\n_cell_angle_gamma 59.99999995\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BP\n_chemical_formula_sum 'B1 P1'\n_cell_volume 23.499693655\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.000000 0.000000 0.000000 1\n P P2 1 0.250000 0.250000 0.250000 1\n"}
|
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
_chemical_formula_sum 'Co1 O1'
_cell_volume 24.81667048
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
O O1 1 0.250000 0.250001 0.250001 1
Co Co2 1 0.000000 0.000000 0.000000 1
|
{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 O\n0.000000 0.000000 0.000000 Co\n', u'structure': u"#generated using pymatgen\ndata_CoO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.27405651\n_cell_length_b 3.27405650\n_cell_length_c 3.27405651\n_cell_angle_alpha 60.00000001\n_cell_angle_beta 60.00000007\n_cell_angle_gamma 60.00000005\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoO\n_chemical_formula_sum 'Co1 O1'\n_cell_volume 24.81667048\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O1 1 0.250000 0.250001 0.250001 1\n Co Co2 1 0.000000 0.000000 0.000000 1\n"}
|
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
_chemical_formula_sum 'Mg1 S1'
_cell_volume 46.2527357237
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg1 1 0.000000 0.000000 0.000000 1
S S2 1 0.250000 0.250000 0.250000 1
|
{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 Mg\n0.250000 0.250000 0.250000 S\n', u'structure': u"#generated using pymatgen\ndata_MgS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02918746\n_cell_length_b 4.02918746\n_cell_length_c 4.02918747\n_cell_angle_alpha 60.00000003\n_cell_angle_beta 60.00000002\n_cell_angle_gamma 60.00000007\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgS\n_chemical_formula_sum 'Mg1 S1'\n_cell_volume 46.2527357237\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.000000 0.000000 0.000000 1\n S S2 1 0.250000 0.250000 0.250000 1\n"}
|
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 MgSe
_chemical_formula_sum 'Mg1 Se1'
_cell_volume 54.0138265644
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg1 1 0.000000 0.000000 0.000000 1
Se Se2 1 0.250000 0.250000 0.250000 1
|
{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 0.000000 Mg\n0.250000 0.250000 0.250000 Se\n', u'structure': u"#generated using pymatgen\ndata_MgSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24300276\n_cell_length_b 4.24300276\n_cell_length_c 4.24300276\n_cell_angle_alpha 60.00000002\n_cell_angle_beta 60.00000001\n_cell_angle_gamma 60.00000006\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSe\n_chemical_formula_sum 'Mg1 Se1'\n_cell_volume 54.0138265644\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.000000 0.000000 0.000000 1\n Se Se2 1 0.250000 0.250000 0.250000 1\n"}
|
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
_chemical_formula_sum 'Cd1 S1'
_cell_volume 52.4182328986
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
S S1 1 0.250000 0.250000 0.250000 1
Cd Cd2 1 0.000000 0.000000 0.000000 1
|
{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 S\n0.000000 0.000000 0.000000 Cd\n', u'structure': u"#generated using pymatgen\ndata_CdS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.20080438\n_cell_length_b 4.20080438\n_cell_length_c 4.20080438\n_cell_angle_alpha 59.99999998\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 59.99999998\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdS\n_chemical_formula_sum 'Cd1 S1'\n_cell_volume 52.4182328986\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S1 1 0.250000 0.250000 0.250000 1\n Cd Cd2 1 0.000000 0.000000 0.000000 1\n"}
|
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 MgTe
_chemical_formula_sum 'Mg1 Te1'
_cell_volume 69.0566558968
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg1 1 0.000000 0.000000 0.000000 1
Te Te2 1 0.250000 0.250000 0.250000 1
|
{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 0.000000 Mg\n0.250000 0.250000 0.250000 Te\n', u'structure': u"#generated using pymatgen\ndata_MgTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.60511183\n_cell_length_b 4.60511183\n_cell_length_c 4.60511182\n_cell_angle_alpha 60.00000004\n_cell_angle_beta 60.00000004\n_cell_angle_gamma 59.99999998\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTe\n_chemical_formula_sum 'Mg1 Te1'\n_cell_volume 69.0566558968\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.000000 0.000000 0.000000 1\n Te Te2 1 0.250000 0.250000 0.250000 1\n"}
|
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 AlSb
_chemical_formula_sum 'Al1 Sb1'
_cell_volume 60.5606242212
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al1 1 0.000000 0.000000 0.000000 1
Sb Sb2 1 0.250000 0.250000 0.250000 1
|
{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 0.000000 Al\n0.250000 0.250000 0.250000 Sb\n', u'structure': u"#generated using pymatgen\ndata_AlSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.40793431\n_cell_length_b 4.40793430\n_cell_length_c 4.40793431\n_cell_angle_alpha 60.00000004\n_cell_angle_beta 60.00000005\n_cell_angle_gamma 60.00000002\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlSb\n_chemical_formula_sum 'Al1 Sb1'\n_cell_volume 60.5606242212\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.000000 0.000000 0.000000 1\n Sb Sb2 1 0.250000 0.250000 0.250000 1\n"}
|
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 CuCl
_chemical_formula_sum 'Cu1 Cl1'
_cell_volume 39.4673826504
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl1 1 0.250000 0.250000 0.250000 1
Cu Cu2 1 0.000000 0.000000 0.000000 1
|
{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 0.250000 Cl\n0.000000 0.000000 0.000000 Cu\n', u'structure': u"#generated using pymatgen\ndata_CuCl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82165174\n_cell_length_b 3.82165174\n_cell_length_c 3.82165174\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 59.99999999\n_cell_angle_gamma 60.00000001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuCl\n_chemical_formula_sum 'Cu1 Cl1'\n_cell_volume 39.4673826504\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cl Cl1 1 0.250000 0.250000 0.250000 1\n Cu Cu2 1 0.000000 0.000000 0.000000 1\n"}
|
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
_chemical_formula_sum 'Si1 C1'
_cell_volume 21.0005956415
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C1 1 0.000000 0.000000 0.000000 1
Si Si2 1 0.250000 0.250000 0.250000 1
|
{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 C\n0.250000 0.250000 0.250000 Si\n', u'structure': u"#generated using pymatgen\ndata_SiC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.09681696\n_cell_length_b 3.09681696\n_cell_length_c 3.09681696\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000002\n_cell_angle_gamma 60.00000005\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si1 C1'\n_cell_volume 21.0005956415\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C1 1 0.000000 0.000000 0.000000 1\n Si Si2 1 0.250000 0.250000 0.250000 1\n"}
|
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 CuBr
_chemical_formula_sum 'Cu1 Br1'
_cell_volume 46.2742587821
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu1 1 0.250000 0.250000 0.250000 1
Br Br2 1 0.000000 0.000000 0.000000 1
|
{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 0.250000 Cu\n0.000000 0.000000 0.000000 Br\n', u'structure': u"#generated using pymatgen\ndata_CuBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02981234\n_cell_length_b 4.02981234\n_cell_length_c 4.02981235\n_cell_angle_alpha 60.00000002\n_cell_angle_beta 60.00000001\n_cell_angle_gamma 60.00000002\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuBr\n_chemical_formula_sum 'Cu1 Br1'\n_cell_volume 46.2742587821\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.250000 0.250000 0.250000 1\n Br Br2 1 0.000000 0.000000 0.000000 1\n"}
|
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
_chemical_formula_sum 'Al1 N1'
_cell_volume 21.3169782775
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N N1 1 0.250000 0.250000 0.250000 1
Al Al2 1 0.000000 0.000000 0.000000 1
|
{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 N\n0.000000 0.000000 0.000000 Al\n', u'structure': u"#generated using pymatgen\ndata_AlN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.11229112\n_cell_length_b 3.11229112\n_cell_length_c 3.11229112\n_cell_angle_alpha 60.00000002\n_cell_angle_beta 59.99999996\n_cell_angle_gamma 59.99999997\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlN\n_chemical_formula_sum 'Al1 N1'\n_cell_volume 21.3169782775\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N1 1 0.250000 0.250000 0.250000 1\n Al Al2 1 0.000000 0.000000 0.000000 1\n"}
|
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 CdSe
_chemical_formula_sum 'Cd1 Se1'
_cell_volume 59.9527961018
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Se Se1 1 0.250000 0.250000 0.250000 1
Cd Cd2 1 0.000000 0.000000 0.000000 1
|
{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 0.250000 Se\n0.000000 0.000000 0.000000 Cd\n', u'structure': u"#generated using pymatgen\ndata_CdSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39313768\n_cell_length_b 4.39313768\n_cell_length_c 4.39313767\n_cell_angle_alpha 59.99999997\n_cell_angle_beta 59.99999998\n_cell_angle_gamma 59.99999997\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdSe\n_chemical_formula_sum 'Cd1 Se1'\n_cell_volume 59.9527961018\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Se Se1 1 0.250000 0.250000 0.250000 1\n Cd Cd2 1 0.000000 0.000000 0.000000 1\n"}
|
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
_chemical_formula_sum 'Ga1 P1'
_cell_volume 41.736858953
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P1 1 0.250000 0.250000 0.250000 1
Ga Ga2 1 0.000000 0.000000 0.000000 1
|
{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 P\n0.000000 0.000000 0.000000 Ga\n', u'structure': u"#generated using pymatgen\ndata_GaP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89354250\n_cell_length_b 3.89354250\n_cell_length_c 3.89354250\n_cell_angle_alpha 60.00000002\n_cell_angle_beta 60.00000003\n_cell_angle_gamma 59.99999996\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaP\n_chemical_formula_sum 'Ga1 P1'\n_cell_volume 41.736858953\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.250000 0.250000 0.250000 1\n Ga Ga2 1 0.000000 0.000000 0.000000 1\n"}
|
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 AlAs
_chemical_formula_sum 'Al1 As1'
_cell_volume 47.1256605779
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al1 1 0.000000 0.000000 0.000000 1
As As2 1 0.250000 0.250000 0.250000 1
|
{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 0.000000 Al\n0.250000 0.250000 0.250000 As\n', u'structure': u"#generated using pymatgen\ndata_AlAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05437719\n_cell_length_b 4.05437719\n_cell_length_c 4.05437719\n_cell_angle_alpha 59.99999991\n_cell_angle_beta 59.99999992\n_cell_angle_gamma 59.99999994\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlAs\n_chemical_formula_sum 'Al1 As1'\n_cell_volume 47.1256605779\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.000000 0.000000 0.000000 1\n As As2 1 0.250000 0.250000 0.250000 1\n"}
|
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
_chemical_formula_sum 'B1 As1'
_cell_volume 27.9820320941
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B1 1 0.250000 0.250000 0.250000 1
As As2 1 0.000000 0.000000 0.000000 1
|
{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 0.250000 B\n0.000000 0.000000 0.000000 As\n', u'structure': u"#generated using pymatgen\ndata_BAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.40772664\n_cell_length_b 3.40772664\n_cell_length_c 3.40772664\n_cell_angle_alpha 60.00000001\n_cell_angle_beta 60.00000001\n_cell_angle_gamma 59.99999995\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BAs\n_chemical_formula_sum 'B1 As1'\n_cell_volume 27.9820320941\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.250000 0.250000 0.250000 1\n As As2 1 0.000000 0.000000 0.000000 1\n"}
|
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
_chemical_formula_sum 'Be1 S1'
_cell_volume 28.955804657
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be1 1 0.000000 0.000000 0.000000 1
S S2 1 0.250000 0.250000 0.250000 1
|
{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 Be\n0.250000 0.250000 0.250000 S\n', u'structure': u"#generated using pymatgen\ndata_BeS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.44680630\n_cell_length_b 3.44680630\n_cell_length_c 3.44680631\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000002\n_cell_angle_gamma 60.00000005\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeS\n_chemical_formula_sum 'Be1 S1'\n_cell_volume 28.955804657\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.000000 0.000000 0.000000 1\n S S2 1 0.250000 0.250000 0.250000 1\n"}
|
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
_chemical_formula_sum 'In1 P1'
_cell_volume 52.8399833962
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P1 1 0.250000 0.250000 0.250000 1
In In2 1 0.000000 0.000000 0.000000 1
|
{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 P\n0.000000 0.000000 0.000000 In\n', u'structure': u"#generated using pymatgen\ndata_InP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21204068\n_cell_length_b 4.21204068\n_cell_length_c 4.21204068\n_cell_angle_alpha 59.99999997\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 59.99999998\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InP\n_chemical_formula_sum 'In1 P1'\n_cell_volume 52.8399833962\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P1 1 0.250000 0.250000 0.250000 1\n In In2 1 0.000000 0.000000 0.000000 1\n"}
|
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
_chemical_formula_sum 'Al1 P1'
_cell_volume 41.7553308856
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al1 1 0.000000 0.000000 0.000000 1
P P2 1 0.250000 0.250000 0.250000 1
|
{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 Al\n0.250000 0.250000 0.250000 P\n', u'structure': u"#generated using pymatgen\ndata_AlP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89411682\n_cell_length_b 3.89411682\n_cell_length_c 3.89411682\n_cell_angle_alpha 60.00000001\n_cell_angle_beta 59.99999999\n_cell_angle_gamma 59.99999997\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlP\n_chemical_formula_sum 'Al1 P1'\n_cell_volume 41.7553308856\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.000000 0.000000 0.000000 1\n P P2 1 0.250000 0.250000 0.250000 1\n"}
|
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 BeTe
_chemical_formula_sum 'Be1 Te1'
_cell_volume 45.5055119387
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be1 1 0.000000 0.000000 0.000000 1
Te Te2 1 0.250000 0.250000 0.250000 1
|
{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 0.000000 Be\n0.250000 0.250000 0.250000 Te\n', u'structure': u"#generated using pymatgen\ndata_BeTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.00737208\n_cell_length_b 4.00737208\n_cell_length_c 4.00737207\n_cell_angle_alpha 59.99999998\n_cell_angle_beta 59.99999997\n_cell_angle_gamma 60.00000003\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeTe\n_chemical_formula_sum 'Be1 Te1'\n_cell_volume 45.5055119387\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.000000 0.000000 0.000000 1\n Te Te2 1 0.250000 0.250000 0.250000 1\n"}
|
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 BeSe
_chemical_formula_sum 'Be1 Se1'
_cell_volume 34.8236764116
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be1 1 0.000000 0.000000 0.000000 1
Se Se2 1 0.250000 0.250000 0.250000 1
|
{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 Be\n0.250000 0.250000 0.250000 Se\n', u'structure': u"#generated using pymatgen\ndata_BeSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66547171\n_cell_length_b 3.66547171\n_cell_length_c 3.66547171\n_cell_angle_alpha 59.99999994\n_cell_angle_beta 59.99999995\n_cell_angle_gamma 59.99999996\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeSe\n_chemical_formula_sum 'Be1 Se1'\n_cell_volume 34.8236764116\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.000000 0.000000 0.000000 1\n Se Se2 1 0.250000 0.250000 0.250000 1\n"}
|
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 AgBr
_chemical_formula_sum 'Ag1 Br1'
_cell_volume 63.4004344505
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag1 1 0.000000 0.000000 0.000000 1
Br Br2 1 0.250000 0.250000 0.250000 1
|
{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 0.000000 Ag\n0.250000 0.250000 0.250000 Br\n', u'structure': u"#generated using pymatgen\ndata_AgBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47578357\n_cell_length_b 4.47578357\n_cell_length_c 4.47578357\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgBr\n_chemical_formula_sum 'Ag1 Br1'\n_cell_volume 63.4004344505\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.000000 0.000000 0.000000 1\n Br Br2 1 0.250000 0.250000 0.250000 1\n"}
|
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 LiAlSi
_chemical_formula_sum 'Li1 Al1 Si1'
_cell_volume 52.3552561909
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li1 1 0.500000 0.500000 0.500000 1
Al Al2 1 0.000000 0.000000 0.000000 1
Si Si3 1 0.250000 0.250000 0.250000 1
|
{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 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Si\n', u'structure': u"#generated using pymatgen\ndata_LiAlSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19912138\n_cell_length_b 4.19912138\n_cell_length_c 4.19912139\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000001\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAlSi\n_chemical_formula_sum 'Li1 Al1 Si1'\n_cell_volume 52.3552561909\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.500000 0.500000 0.500000 1\n Al Al2 1 0.000000 0.000000 0.000000 1\n Si Si3 1 0.250000 0.250000 0.250000 1\n"}
|
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 LiZnAs
_chemical_formula_sum 'Li1 Zn1 As1'
_cell_volume 53.4209297795
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li1 1 0.250000 0.250000 0.250000 1
Zn Zn2 1 0.750000 0.750000 0.750000 1
As As3 1 0.000000 0.000000 0.000000 1
|
{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 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Zn\n0.000000 0.000000 0.000000 As\n', u'structure': u"#generated using pymatgen\ndata_LiZnAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22742080\n_cell_length_b 4.22742080\n_cell_length_c 4.22742080\n_cell_angle_alpha 60.00000001\n_cell_angle_beta 60.00000003\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiZnAs\n_chemical_formula_sum 'Li1 Zn1 As1'\n_cell_volume 53.4209297795\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.250000 0.250000 0.250000 1\n Zn Zn2 1 0.750000 0.750000 0.750000 1\n As As3 1 0.000000 0.000000 0.000000 1\n"}
|
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 HoNiSb
_chemical_formula_sum 'Ho1 Ni1 Sb1'
_cell_volume 63.4232905084
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni1 1 0.250000 0.250000 0.250000 1
Sb Sb2 1 0.000000 0.000000 0.000000 1
Ho Ho3 1 0.500000 0.500000 0.500000 1
|
{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 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Ho\n', u'structure': u"#generated using pymatgen\ndata_HoNiSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47632134\n_cell_length_b 4.47632134\n_cell_length_c 4.47632135\n_cell_angle_alpha 60.00000001\n_cell_angle_beta 60.00000003\n_cell_angle_gamma 59.99999996\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoNiSb\n_chemical_formula_sum 'Ho1 Ni1 Sb1'\n_cell_volume 63.4232905084\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.250000 0.250000 0.250000 1\n Sb Sb2 1 0.000000 0.000000 0.000000 1\n Ho Ho3 1 0.500000 0.500000 0.500000 1\n"}
|
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 NbSbRu
_chemical_formula_sum 'Nb1 Sb1 Ru1'
_cell_volume 59.6433548946
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb1 1 0.000000 0.000000 0.000000 1
Ru Ru2 1 0.250000 0.250000 0.250000 1
Sb Sb3 1 0.500000 0.500000 0.500000 1
|
{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 0.000000 0.000000 Nb\n0.250000 0.250000 0.250000 Ru\n0.500000 0.500000 0.500000 Sb\n', u'structure': u"#generated using pymatgen\ndata_NbSbRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38556632\n_cell_length_b 4.38556628\n_cell_length_c 4.38556687\n_cell_angle_alpha 59.99999564\n_cell_angle_beta 59.99999595\n_cell_angle_gamma 59.99999694\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSbRu\n_chemical_formula_sum 'Nb1 Sb1 Ru1'\n_cell_volume 59.6433548946\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.000000 0.000000 0.000000 1\n Ru Ru2 1 0.250000 0.250000 0.250000 1\n Sb Sb3 1 0.500000 0.500000 0.500000 1\n"}
|
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 NbFeSb
_chemical_formula_sum 'Nb1 Fe1 Sb1'
_cell_volume 53.1671135998
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe1 1 0.250000 0.250000 0.250000 1
Nb Nb2 1 0.000000 0.000000 0.000000 1
Sb Sb3 1 0.500000 0.500000 0.500000 1
|
{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 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Sb\n', u'structure': u"#generated using pymatgen\ndata_NbFeSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22071500\n_cell_length_b 4.22071499\n_cell_length_c 4.22071499\n_cell_angle_alpha 59.99999996\n_cell_angle_beta 59.99999999\n_cell_angle_gamma 59.99999996\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbFeSb\n_chemical_formula_sum 'Nb1 Fe1 Sb1'\n_cell_volume 53.1671135998\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.250000 0.250000 0.250000 1\n Nb Nb2 1 0.000000 0.000000 0.000000 1\n Sb Sb3 1 0.500000 0.500000 0.500000 1\n"}
|
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 LiZnN
_chemical_formula_sum 'Li1 Zn1 N1'
_cell_volume 30.0596171971
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li1 1 0.250000 0.250000 0.250000 1
N N2 1 0.000000 0.000000 0.000000 1
Zn Zn3 1 0.750000 0.750000 0.750000 1
|
{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 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 N\n0.750000 0.750000 0.750000 Zn\n', u'structure': u"#generated using pymatgen\ndata_LiZnN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.49005936\n_cell_length_b 3.49005937\n_cell_length_c 3.49005937\n_cell_angle_alpha 60.00000005\n_cell_angle_beta 60.00000003\n_cell_angle_gamma 59.99999999\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiZnN\n_chemical_formula_sum 'Li1 Zn1 N1'\n_cell_volume 30.0596171971\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.250000 0.250000 0.250000 1\n N N2 1 0.000000 0.000000 0.000000 1\n Zn Zn3 1 0.750000 0.750000 0.750000 1\n"}
|
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 TbNiSb
_chemical_formula_sum 'Tb1 Ni1 Sb1'
_cell_volume 64.6226315002
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni1 1 0.250000 0.250000 0.250000 1
Sb Sb2 1 0.000000 0.000000 0.000000 1
Tb Tb3 1 0.500000 0.500000 0.500000 1
|
{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 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Tb\n', u'structure': u"#generated using pymatgen\ndata_TbNiSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.50436124\n_cell_length_b 4.50436124\n_cell_length_c 4.50436123\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 59.99999999\n_cell_angle_gamma 59.99999996\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbNiSb\n_chemical_formula_sum 'Tb1 Ni1 Sb1'\n_cell_volume 64.6226315002\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.250000 0.250000 0.250000 1\n Sb Sb2 1 0.000000 0.000000 0.000000 1\n Tb Tb3 1 0.500000 0.500000 0.500000 1\n"}
|
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 ScNiSb
_chemical_formula_sum 'Sc1 Ni1 Sb1'
_cell_volume 57.045654235
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc1 1 0.500000 0.500000 0.500000 1
Ni Ni2 1 0.250000 0.250000 0.250000 1
Sb Sb3 1 0.000000 0.000000 0.000000 1
|
{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 0.500000 0.500000 Sc\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Sb\n', u'structure': u"#generated using pymatgen\ndata_ScNiSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32094947\n_cell_length_b 4.32094947\n_cell_length_c 4.32094947\n_cell_angle_alpha 59.99999995\n_cell_angle_beta 59.99999995\n_cell_angle_gamma 59.99999997\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScNiSb\n_chemical_formula_sum 'Sc1 Ni1 Sb1'\n_cell_volume 57.045654235\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.500000 0.500000 0.500000 1\n Ni Ni2 1 0.250000 0.250000 0.250000 1\n Sb Sb3 1 0.000000 0.000000 0.000000 1\n"}
|
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 TiCoSb
_chemical_formula_sum 'Ti1 Co1 Sb1'
_cell_volume 51.1768253796
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti1 1 0.000000 0.000000 0.000000 1
Co Co2 1 0.250000 0.250000 0.250000 1
Sb Sb3 1 0.500000 0.500000 0.500000 1
|
{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 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Co\n0.500000 0.500000 0.500000 Sb\n', u'structure': u"#generated using pymatgen\ndata_TiCoSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16737690\n_cell_length_b 4.16737690\n_cell_length_c 4.16737690\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 59.99999998\n_cell_angle_gamma 59.99999996\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCoSb\n_chemical_formula_sum 'Ti1 Co1 Sb1'\n_cell_volume 51.1768253796\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.000000 0.000000 0.000000 1\n Co Co2 1 0.250000 0.250000 0.250000 1\n Sb Sb3 1 0.500000 0.500000 0.500000 1\n"}
|
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 ThSbRh
_chemical_formula_sum 'Th1 Sb1 Rh1'
_cell_volume 76.1775939473
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rh Rh1 1 0.250000 0.250000 0.250000 1
Sb Sb2 1 0.500000 0.500000 0.500000 1
Th Th3 1 0.000000 0.000000 0.000000 1
|
{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 0.250000 0.250000 Rh\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Th\n', u'structure': u"#generated using pymatgen\ndata_ThSbRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75825176\n_cell_length_b 4.75825176\n_cell_length_c 4.75825175\n_cell_angle_alpha 59.99999999\n_cell_angle_beta 59.99999999\n_cell_angle_gamma 59.99999995\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThSbRh\n_chemical_formula_sum 'Th1 Sb1 Rh1'\n_cell_volume 76.1775939473\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh1 1 0.250000 0.250000 0.250000 1\n Sb Sb2 1 0.500000 0.500000 0.500000 1\n Th Th3 1 0.000000 0.000000 0.000000 1\n"}
|
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 DyNiSb
_chemical_formula_sum 'Dy1 Ni1 Sb1'
_cell_volume 63.9574333756
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni1 1 0.250000 0.250000 0.250000 1
Sb Sb2 1 0.000000 0.000000 0.000000 1
Dy Dy3 1 0.500000 0.500000 0.500000 1
|
{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 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Dy\n', u'structure': u"#generated using pymatgen\ndata_DyNiSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48885257\n_cell_length_b 4.48885256\n_cell_length_c 4.48885257\n_cell_angle_alpha 60.00000002\n_cell_angle_beta 60.00000006\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyNiSb\n_chemical_formula_sum 'Dy1 Ni1 Sb1'\n_cell_volume 63.9574333756\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.250000 0.250000 0.250000 1\n Sb Sb2 1 0.000000 0.000000 0.000000 1\n Dy Dy3 1 0.500000 0.500000 0.500000 1\n"}
|
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 ThNiSn
_chemical_formula_sum 'Th1 Ni1 Sn1'
_cell_volume 71.3232683171
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni1 1 0.000000 0.000000 0.000000 1
Sn Sn2 1 0.250000 0.250000 0.250000 1
Th Th3 1 0.750000 0.750000 0.750000 1
|
{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 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 Sn\n0.750000 0.750000 0.750000 Th\n', u'structure': u"#generated using pymatgen\ndata_ThNiSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65495419\n_cell_length_b 4.65495419\n_cell_length_c 4.65495419\n_cell_angle_alpha 59.99999995\n_cell_angle_beta 59.99999993\n_cell_angle_gamma 59.99999993\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThNiSn\n_chemical_formula_sum 'Th1 Ni1 Sn1'\n_cell_volume 71.3232683171\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.000000 0.000000 0.000000 1\n Sn Sn2 1 0.250000 0.250000 0.250000 1\n Th Th3 1 0.750000 0.750000 0.750000 1\n"}
|
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 TmNiSb
_chemical_formula_sum 'Tm1 Ni1 Sb1'
_cell_volume 62.2694983041
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni1 1 0.250000 0.250000 0.250000 1
Sb Sb2 1 0.000000 0.000000 0.000000 1
Tm Tm3 1 0.500000 0.500000 0.500000 1
|
{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 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Tm\n', u'structure': u"#generated using pymatgen\ndata_TmNiSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44901075\n_cell_length_b 4.44901074\n_cell_length_c 4.44901075\n_cell_angle_alpha 60.00000003\n_cell_angle_beta 60.00000005\n_cell_angle_gamma 59.99999997\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmNiSb\n_chemical_formula_sum 'Tm1 Ni1 Sb1'\n_cell_volume 62.2694983041\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.250000 0.250000 0.250000 1\n Sb Sb2 1 0.000000 0.000000 0.000000 1\n Tm Tm3 1 0.500000 0.500000 0.500000 1\n"}
|
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 GdSbPt
_chemical_formula_sum 'Gd1 Sb1 Pt1'
_cell_volume 74.0985740268
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb1 1 0.000000 0.000000 0.000000 1
Gd Gd2 1 0.500000 0.500000 0.500000 1
Pt Pt3 1 0.250000 0.250000 0.250000 1
|
{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 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Gd\n0.250000 0.250000 0.250000 Pt\n', u'structure': u"#generated using pymatgen\ndata_GdSbPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.71456488\n_cell_length_b 4.71456488\n_cell_length_c 4.71456487\n_cell_angle_alpha 59.99999997\n_cell_angle_beta 59.99999998\n_cell_angle_gamma 59.99999998\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdSbPt\n_chemical_formula_sum 'Gd1 Sb1 Pt1'\n_cell_volume 74.0985740268\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.000000 0.000000 0.000000 1\n Gd Gd2 1 0.500000 0.500000 0.500000 1\n Pt Pt3 1 0.250000 0.250000 0.250000 1\n"}
|
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 ErSbPd
_chemical_formula_sum 'Er1 Sb1 Pd1'
_cell_volume 70.7935627119
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd1 1 0.250000 0.250000 0.250000 1
Sb Sb2 1 0.500000 0.500000 0.500000 1
Er Er3 1 0.000000 0.000000 0.000000 1
|
{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 0.250000 0.250000 Pd\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Er\n', u'structure': u"#generated using pymatgen\ndata_ErSbPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.64340170\n_cell_length_b 4.64340170\n_cell_length_c 4.64340169\n_cell_angle_alpha 59.99999999\n_cell_angle_beta 59.99999999\n_cell_angle_gamma 59.99999999\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErSbPd\n_chemical_formula_sum 'Er1 Sb1 Pd1'\n_cell_volume 70.7935627119\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.250000 0.250000 0.250000 1\n Sb Sb2 1 0.500000 0.500000 0.500000 1\n Er Er3 1 0.000000 0.000000 0.000000 1\n"}
|
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 HfSnPd
_chemical_formula_sum 'Hf1 Sn1 Pd1'
_cell_volume 64.4213004653
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd1 1 0.250000 0.250000 0.250000 1
Sn Sn2 1 0.500000 0.500000 0.500000 1
Hf Hf3 1 0.000000 0.000000 0.000000 1
|
{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 0.250000 0.250000 Pd\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Hf\n', u'structure': u"#generated using pymatgen\ndata_HfSnPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49967860\n_cell_length_b 4.49967861\n_cell_length_c 4.49967861\n_cell_angle_alpha 60.00000006\n_cell_angle_beta 60.00000002\n_cell_angle_gamma 60.00000001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSnPd\n_chemical_formula_sum 'Hf1 Sn1 Pd1'\n_cell_volume 64.4213004653\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.250000 0.250000 0.250000 1\n Sn Sn2 1 0.500000 0.500000 0.500000 1\n Hf Hf3 1 0.000000 0.000000 0.000000 1\n"}
|
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 ScSbPd
_chemical_formula_sum 'Sc1 Sb1 Pd1'
_cell_volume 64.8186228211
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc1 1 0.500000 0.500000 0.500000 1
Sb Sb2 1 0.000000 0.000000 0.000000 1
Pd Pd3 1 0.250000 0.250000 0.250000 1
|
{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 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Pd\n', u'structure': u"#generated using pymatgen\ndata_ScSbPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.50891037\n_cell_length_b 4.50891016\n_cell_length_c 4.50891059\n_cell_angle_alpha 59.99999677\n_cell_angle_beta 59.99999833\n_cell_angle_gamma 60.00000161\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScSbPd\n_chemical_formula_sum 'Sc1 Sb1 Pd1'\n_cell_volume 64.8186228211\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.500000 0.500000 0.500000 1\n Sb Sb2 1 0.000000 0.000000 0.000000 1\n Pd Pd3 1 0.250000 0.250000 0.250000 1\n"}
|
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 LiZnP
_chemical_formula_sum 'Li1 Zn1 P1'
_cell_volume 47.7213324634
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li1 1 0.750000 0.750000 0.750000 1
P P2 1 0.000000 0.000000 0.000000 1
Zn Zn3 1 0.250000 0.250000 0.250000 1
|
{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 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 P\n0.250000 0.250000 0.250000 Zn\n', u'structure': u"#generated using pymatgen\ndata_LiZnP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07138826\n_cell_length_b 4.07138826\n_cell_length_c 4.07138826\n_cell_angle_alpha 59.99999996\n_cell_angle_beta 59.99999999\n_cell_angle_gamma 60.00000002\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiZnP\n_chemical_formula_sum 'Li1 Zn1 P1'\n_cell_volume 47.7213324634\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.750000 0.750000 0.750000 1\n P P2 1 0.000000 0.000000 0.000000 1\n Zn Zn3 1 0.250000 0.250000 0.250000 1\n"}
|
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 LiMgBi
_chemical_formula_sum 'Li1 Mg1 Bi1'
_cell_volume 80.3345007275
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li1 1 0.000000 0.000000 0.000000 1
Mg Mg2 1 0.500000 0.500000 0.500000 1
Bi Bi3 1 0.250000 0.250000 0.250000 1
|
{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 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Bi\n', u'structure': u"#generated using pymatgen\ndata_LiMgBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84327370\n_cell_length_b 4.84327415\n_cell_length_c 4.84327414\n_cell_angle_alpha 60.00000004\n_cell_angle_beta 59.99999703\n_cell_angle_gamma 59.99999685\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMgBi\n_chemical_formula_sum 'Li1 Mg1 Bi1'\n_cell_volume 80.3345007275\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.000000 0.000000 0.000000 1\n Mg Mg2 1 0.500000 0.500000 0.500000 1\n Bi Bi3 1 0.250000 0.250000 0.250000 1\n"}
|
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 LiMgAs
_chemical_formula_sum 'Li1 Mg1 As1'
_cell_volume 59.9678425179
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li1 1 0.000000 0.000000 0.000000 1
Mg Mg2 1 0.500000 0.500000 0.500000 1
As As3 1 0.250000 0.250000 0.250000 1
|
{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 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 As\n', u'structure': u"#generated using pymatgen\ndata_LiMgAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39350516\n_cell_length_b 4.39350516\n_cell_length_c 4.39350516\n_cell_angle_alpha 59.99999998\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000003\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMgAs\n_chemical_formula_sum 'Li1 Mg1 As1'\n_cell_volume 59.9678425179\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.000000 0.000000 0.000000 1\n Mg Mg2 1 0.500000 0.500000 0.500000 1\n As As3 1 0.250000 0.250000 0.250000 1\n"}
|
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 VSbRu
_chemical_formula_sum 'V1 Sb1 Ru1'
_cell_volume 55.2136727938
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V1 1 0.000000 0.000000 0.000000 1
Ru Ru2 1 0.250000 0.250000 0.250000 1
Sb Sb3 1 0.500000 0.500000 0.500000 1
|
{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 0.000000 0.000000 V\n0.250000 0.250000 0.250000 Ru\n0.500000 0.500000 0.500000 Sb\n', u'structure': u"#generated using pymatgen\ndata_VSbRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27419053\n_cell_length_b 4.27419054\n_cell_length_c 4.27419054\n_cell_angle_alpha 59.99999999\n_cell_angle_beta 59.99999994\n_cell_angle_gamma 59.99999996\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VSbRu\n_chemical_formula_sum 'V1 Sb1 Ru1'\n_cell_volume 55.2136727938\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.000000 0.000000 0.000000 1\n Ru Ru2 1 0.250000 0.250000 0.250000 1\n Sb Sb3 1 0.500000 0.500000 0.500000 1\n"}
|
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 ZrCoBi
_chemical_formula_sum 'Zr1 Co1 Bi1'
_cell_volume 60.6512466548
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co1 1 0.250000 0.250000 0.250000 1
Zr Zr2 1 0.000000 0.000000 0.000000 1
Bi Bi3 1 0.500000 0.500000 0.500000 1
|
{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 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Bi\n', u'structure': u"#generated using pymatgen\ndata_ZrCoBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41013188\n_cell_length_b 4.41013188\n_cell_length_c 4.41013188\n_cell_angle_alpha 59.99999998\n_cell_angle_beta 59.99999999\n_cell_angle_gamma 60.00000003\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCoBi\n_chemical_formula_sum 'Zr1 Co1 Bi1'\n_cell_volume 60.6512466548\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.250000 0.250000 0.250000 1\n Zr Zr2 1 0.000000 0.000000 0.000000 1\n Bi Bi3 1 0.500000 0.500000 0.500000 1\n"}
|
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 TaSbRu
_chemical_formula_sum 'Ta1 Sb1 Ru1'
_cell_volume 59.3955927884
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ru Ru1 1 0.250000 0.250000 0.250000 1
Sb Sb2 1 0.500000 0.500000 0.500000 1
Ta Ta3 1 0.000000 0.000000 0.000000 1
|
{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 0.250000 0.250000 Ru\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Ta\n', u'structure': u"#generated using pymatgen\ndata_TaSbRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37948530\n_cell_length_b 4.37948530\n_cell_length_c 4.37948530\n_cell_angle_alpha 59.99999998\n_cell_angle_beta 60.00000003\n_cell_angle_gamma 59.99999997\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaSbRu\n_chemical_formula_sum 'Ta1 Sb1 Ru1'\n_cell_volume 59.3955927884\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.250000 0.250000 0.250000 1\n Sb Sb2 1 0.500000 0.500000 0.500000 1\n Ta Ta3 1 0.000000 0.000000 0.000000 1\n"}
|
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 TmSbPt
_chemical_formula_sum 'Tm1 Sb1 Pt1'
_cell_volume 70.6694287077
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb1 1 0.000000 0.000000 0.000000 1
Tm Tm2 1 0.500000 0.500000 0.500000 1
Pt Pt3 1 0.250000 0.250000 0.250000 1
|
{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 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Tm\n0.250000 0.250000 0.250000 Pt\n', u'structure': u"#generated using pymatgen\ndata_TmSbPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.64068610\n_cell_length_b 4.64068610\n_cell_length_c 4.64068609\n_cell_angle_alpha 59.99999997\n_cell_angle_beta 59.99999998\n_cell_angle_gamma 60.00000002\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmSbPt\n_chemical_formula_sum 'Tm1 Sb1 Pt1'\n_cell_volume 70.6694287077\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.000000 0.000000 0.000000 1\n Tm Tm2 1 0.500000 0.500000 0.500000 1\n Pt Pt3 1 0.250000 0.250000 0.250000 1\n"}
|
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 DySbPt
_chemical_formula_sum 'Dy1 Sb1 Pt1'
_cell_volume 72.3752279917
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb1 1 0.000000 0.000000 0.000000 1
Dy Dy2 1 0.500000 0.500000 0.500000 1
Pt Pt3 1 0.250000 0.250000 0.250000 1
|
{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 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Dy\n0.250000 0.250000 0.250000 Pt\n', u'structure': u"#generated using pymatgen\ndata_DySbPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67772817\n_cell_length_b 4.67772817\n_cell_length_c 4.67772817\n_cell_angle_alpha 59.99999996\n_cell_angle_beta 59.99999996\n_cell_angle_gamma 59.99999998\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DySbPt\n_chemical_formula_sum 'Dy1 Sb1 Pt1'\n_cell_volume 72.3752279917\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.000000 0.000000 0.000000 1\n Dy Dy2 1 0.500000 0.500000 0.500000 1\n Pt Pt3 1 0.250000 0.250000 0.250000 1\n"}
|
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 ErSbPt
_chemical_formula_sum 'Er1 Sb1 Pt1'
_cell_volume 71.2695409671
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb1 1 0.000000 0.000000 0.000000 1
Er Er2 1 0.500000 0.500000 0.500000 1
Pt Pt3 1 0.250000 0.250000 0.250000 1
|
{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 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Er\n0.250000 0.250000 0.250000 Pt\n', u'structure': u"#generated using pymatgen\ndata_ErSbPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65378504\n_cell_length_b 4.65378504\n_cell_length_c 4.65378505\n_cell_angle_alpha 60.00000003\n_cell_angle_beta 60.00000001\n_cell_angle_gamma 60.00000007\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErSbPt\n_chemical_formula_sum 'Er1 Sb1 Pt1'\n_cell_volume 71.2695409671\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.000000 0.000000 0.000000 1\n Er Er2 1 0.500000 0.500000 0.500000 1\n Pt Pt3 1 0.250000 0.250000 0.250000 1\n"}
|
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 ScSbPt
_chemical_formula_sum 'Sc1 Sb1 Pt1'
_cell_volume 65.3123990524
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc1 1 0.500000 0.500000 0.500000 1
Sb Sb2 1 0.000000 0.000000 0.000000 1
Pt Pt3 1 0.250000 0.250000 0.250000 1
|
{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 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Pt\n', u'structure': u"#generated using pymatgen\ndata_ScSbPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52033073\n_cell_length_b 4.52033073\n_cell_length_c 4.52033073\n_cell_angle_alpha 60.00000008\n_cell_angle_beta 60.00000008\n_cell_angle_gamma 60.00000009\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScSbPt\n_chemical_formula_sum 'Sc1 Sb1 Pt1'\n_cell_volume 65.3123990524\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.500000 0.500000 0.500000 1\n Sb Sb2 1 0.000000 0.000000 0.000000 1\n Pt Pt3 1 0.250000 0.250000 0.250000 1\n"}
|
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 VFeSb
_chemical_formula_sum 'V1 Fe1 Sb1'
_cell_volume 48.5076125789
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V1 1 0.000000 0.000000 0.000000 1
Fe Fe2 1 0.250000 0.250000 0.250000 1
Sb Sb3 1 0.500000 0.500000 0.500000 1
|
{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 0.000000 0.000000 V\n0.250000 0.250000 0.250000 Fe\n0.500000 0.500000 0.500000 Sb\n', u'structure': u"#generated using pymatgen\ndata_VFeSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09362726\n_cell_length_b 4.09362728\n_cell_length_c 4.09362702\n_cell_angle_alpha 60.00000211\n_cell_angle_beta 60.00000194\n_cell_angle_gamma 60.00000613\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VFeSb\n_chemical_formula_sum 'V1 Fe1 Sb1'\n_cell_volume 48.5076125789\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.000000 0.000000 0.000000 1\n Fe Fe2 1 0.250000 0.250000 0.250000 1\n Sb Sb3 1 0.500000 0.500000 0.500000 1\n"}
|
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 HoSbPt
_chemical_formula_sum 'Ho1 Sb1 Pt1'
_cell_volume 71.7544396817
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb1 1 0.000000 0.000000 0.000000 1
Ho Ho2 1 0.500000 0.500000 0.500000 1
Pt Pt3 1 0.250000 0.250000 0.250000 1
|
{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 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Ho\n0.250000 0.250000 0.250000 Pt\n', u'structure': u"#generated using pymatgen\ndata_HoSbPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66431556\n_cell_length_b 4.66431556\n_cell_length_c 4.66431557\n_cell_angle_alpha 60.00000001\n_cell_angle_beta 60.00000002\n_cell_angle_gamma 60.00000005\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoSbPt\n_chemical_formula_sum 'Ho1 Sb1 Pt1'\n_cell_volume 71.7544396817\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.000000 0.000000 0.000000 1\n Ho Ho2 1 0.500000 0.500000 0.500000 1\n Pt Pt3 1 0.250000 0.250000 0.250000 1\n"}
|
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 GdNiBi
_chemical_formula_sum 'Gd1 Ni1 Bi1'
_cell_volume 69.6390147559
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd1 1 0.500000 0.500000 0.500000 1
Ni Ni2 1 0.250000 0.250000 0.250000 1
Bi Bi3 1 0.000000 0.000000 0.000000 1
|
{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 0.500000 0.500000 Gd\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Bi\n', u'structure': u"#generated using pymatgen\ndata_GdNiBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61802086\n_cell_length_b 4.61802057\n_cell_length_c 4.61802041\n_cell_angle_alpha 60.00000110\n_cell_angle_beta 60.00000317\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdNiBi\n_chemical_formula_sum 'Gd1 Ni1 Bi1'\n_cell_volume 69.6390147559\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1 0.500000 0.500000 0.500000 1\n Ni Ni2 1 0.250000 0.250000 0.250000 1\n Bi Bi3 1 0.000000 0.000000 0.000000 1\n"}
|
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 TmNiBi
_chemical_formula_sum 'Tm1 Ni1 Bi1'
_cell_volume 66.3601475604
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm1 1 0.500000 0.500000 0.500000 1
Ni Ni2 1 0.250000 0.250000 0.250000 1
Bi Bi3 1 0.000000 0.000000 0.000000 1
|
{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 0.500000 0.500000 Tm\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Bi\n', u'structure': u"#generated using pymatgen\ndata_TmNiBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54437445\n_cell_length_b 4.54437470\n_cell_length_c 4.54437417\n_cell_angle_alpha 60.00000378\n_cell_angle_beta 60.00000199\n_cell_angle_gamma 59.99999887\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmNiBi\n_chemical_formula_sum 'Tm1 Ni1 Bi1'\n_cell_volume 66.3601475604\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.500000 0.500000 0.500000 1\n Ni Ni2 1 0.250000 0.250000 0.250000 1\n Bi Bi3 1 0.000000 0.000000 0.000000 1\n"}
|
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 LiGaSi
_chemical_formula_sum 'Li1 Ga1 Si1'
_cell_volume 50.9976140897
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li1 1 0.000000 0.000000 0.000000 1
Si Si2 1 0.500000 0.500000 0.500000 1
Ga Ga3 1 0.250000 0.250000 0.250000 1
|
{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 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Si\n0.250000 0.250000 0.250000 Ga\n', u'structure': u"#generated using pymatgen\ndata_LiGaSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16250676\n_cell_length_b 4.16250676\n_cell_length_c 4.16250676\n_cell_angle_alpha 60.00000002\n_cell_angle_beta 60.00000002\n_cell_angle_gamma 60.00000001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiGaSi\n_chemical_formula_sum 'Li1 Ga1 Si1'\n_cell_volume 50.9976140897\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.000000 0.000000 0.000000 1\n Si Si2 1 0.500000 0.500000 0.500000 1\n Ga Ga3 1 0.250000 0.250000 0.250000 1\n"}
|
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 YNiSb
_chemical_formula_sum 'Y1 Ni1 Sb1'
_cell_volume 64.4224646622
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni1 1 0.250000 0.250000 0.250000 1
Y Y2 1 0.500000 0.500000 0.500000 1
Sb Sb3 1 0.000000 0.000000 0.000000 1
|
{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 0.250000 0.250000 Ni\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Sb\n', u'structure': u"#generated using pymatgen\ndata_YNiSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49970572\n_cell_length_b 4.49970571\n_cell_length_c 4.49970571\n_cell_angle_alpha 59.99999996\n_cell_angle_beta 59.99999998\n_cell_angle_gamma 60.00000001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YNiSb\n_chemical_formula_sum 'Y1 Ni1 Sb1'\n_cell_volume 64.4224646622\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.250000 0.250000 0.250000 1\n Y Y2 1 0.500000 0.500000 0.500000 1\n Sb Sb3 1 0.000000 0.000000 0.000000 1\n"}
|
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 TiSnPt
_chemical_formula_sum 'Ti1 Sn1 Pt1'
_cell_volume 60.5041180354
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti1 1 0.000000 0.000000 0.000000 1
Sn Sn2 1 0.500000 0.500000 0.500000 1
Pt Pt3 1 0.250000 0.250000 0.250000 1
|
{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 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Sn\n0.250000 0.250000 0.250000 Pt\n', u'structure': u"#generated using pymatgen\ndata_TiSnPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.40656294\n_cell_length_b 4.40656294\n_cell_length_c 4.40656294\n_cell_angle_alpha 59.99999997\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 59.99999997\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSnPt\n_chemical_formula_sum 'Ti1 Sn1 Pt1'\n_cell_volume 60.5041180354\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.000000 0.000000 0.000000 1\n Sn Sn2 1 0.500000 0.500000 0.500000 1\n Pt Pt3 1 0.250000 0.250000 0.250000 1\n"}
|
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 ThSnPt
_chemical_formula_sum 'Th1 Sn1 Pt1'
_cell_volume 79.3111706147
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn1 1 0.500000 0.500000 0.500000 1
Pt Pt2 1 0.250000 0.250000 0.250000 1
Th Th3 1 0.000000 0.000000 0.000000 1
|
{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 0.500000 0.500000 Sn\n0.250000 0.250000 0.250000 Pt\n0.000000 0.000000 0.000000 Th\n', u'structure': u"#generated using pymatgen\ndata_ThSnPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.82262085\n_cell_length_b 4.82262084\n_cell_length_c 4.82262085\n_cell_angle_alpha 60.00000002\n_cell_angle_beta 60.00000006\n_cell_angle_gamma 60.00000004\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThSnPt\n_chemical_formula_sum 'Th1 Sn1 Pt1'\n_cell_volume 79.3111706147\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.500000 0.500000 0.500000 1\n Pt Pt2 1 0.250000 0.250000 0.250000 1\n Th Th3 1 0.000000 0.000000 0.000000 1\n"}
|
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 NdOF
_chemical_formula_sum 'Nd1 O1 F1'
_cell_volume 45.1962279979
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
F F1 1 0.750000 0.750000 0.750000 1
Nd Nd2 1 0.000000 0.000000 0.000000 1
O O3 1 0.250000 0.250000 0.250000 1
|
{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 0.750000 F\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 O\n', u'structure': u"#generated using pymatgen\ndata_NdOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99827207\n_cell_length_b 3.99827260\n_cell_length_c 3.99827273\n_cell_angle_alpha 59.99999920\n_cell_angle_beta 60.00000551\n_cell_angle_gamma 60.00000448\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdOF\n_chemical_formula_sum 'Nd1 O1 F1'\n_cell_volume 45.1962279979\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F1 1 0.750000 0.750000 0.750000 1\n Nd Nd2 1 0.000000 0.000000 0.000000 1\n O O3 1 0.250000 0.250000 0.250000 1\n"}
|
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 LaOF
_chemical_formula_sum 'La1 O1 F1'
_cell_volume 47.958072637
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
F F1 1 0.750000 0.750000 0.750000 1
La La2 1 0.000000 0.000000 0.000000 1
O O3 1 0.250000 0.250000 0.250000 1
|
{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 0.750000 F\n0.000000 0.000000 0.000000 La\n0.250000 0.250000 0.250000 O\n', u'structure': u"#generated using pymatgen\ndata_LaOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07810993\n_cell_length_b 4.07810963\n_cell_length_c 4.07810940\n_cell_angle_alpha 59.99999724\n_cell_angle_beta 60.00000388\n_cell_angle_gamma 60.00000573\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaOF\n_chemical_formula_sum 'La1 O1 F1'\n_cell_volume 47.958072637\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F1 1 0.750000 0.750000 0.750000 1\n La La2 1 0.000000 0.000000 0.000000 1\n O O3 1 0.250000 0.250000 0.250000 1\n"}
|
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 PrOF
_chemical_formula_sum 'Pr1 O1 F1'
_cell_volume 46.4549702997
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
F F1 1 0.750000 0.750000 0.750000 1
O O2 1 0.250000 0.250000 0.250000 1
Pr Pr3 1 0.000000 0.000000 0.000000 1
|
{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 0.750000 F\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 Pr\n', u'structure': u"#generated using pymatgen\ndata_PrOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03505151\n_cell_length_b 4.03505097\n_cell_length_c 4.03505116\n_cell_angle_alpha 59.99999943\n_cell_angle_beta 60.00000565\n_cell_angle_gamma 60.00000418\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrOF\n_chemical_formula_sum 'Pr1 O1 F1'\n_cell_volume 46.4549702997\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F1 1 0.750000 0.750000 0.750000 1\n O O2 1 0.250000 0.250000 0.250000 1\n Pr Pr3 1 0.000000 0.000000 0.000000 1\n"}
|
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 LiMgP
_chemical_formula_sum 'Li1 Mg1 P1'
_cell_volume 54.4434705742
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li1 1 0.750000 0.750000 0.750000 1
Mg Mg2 1 0.250000 0.250000 0.250000 1
P P3 1 0.000000 0.000000 0.000000 1
|
{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 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 P\n', u'structure': u"#generated using pymatgen\ndata_LiMgP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25422299\n_cell_length_b 4.25422294\n_cell_length_c 4.25422344\n_cell_angle_alpha 59.99999920\n_cell_angle_beta 60.00000359\n_cell_angle_gamma 59.99999970\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMgP\n_chemical_formula_sum 'Li1 Mg1 P1'\n_cell_volume 54.4434705742\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.750000 0.750000 0.750000 1\n Mg Mg2 1 0.250000 0.250000 0.250000 1\n P P3 1 0.000000 0.000000 0.000000 1\n"}
|
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 AcOF
_chemical_formula_sum 'Ac1 O1 F1'
_cell_volume 53.3503106714
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac1 1 0.000000 0.000000 0.000000 1
F F2 1 0.750000 0.750000 0.750000 1
O O3 1 0.250000 0.250000 0.250000 1
|
{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 0.000000 Ac\n0.750000 0.750000 0.750000 F\n0.250000 0.250000 0.250000 O\n', u'structure': u"#generated using pymatgen\ndata_AcOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22555746\n_cell_length_b 4.22555681\n_cell_length_c 4.22555751\n_cell_angle_alpha 59.99999748\n_cell_angle_beta 60.00000041\n_cell_angle_gamma 59.99999495\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AcOF\n_chemical_formula_sum 'Ac1 O1 F1'\n_cell_volume 53.3503106714\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac1 1 0.000000 0.000000 0.000000 1\n F F2 1 0.750000 0.750000 0.750000 1\n O O3 1 0.250000 0.250000 0.250000 1\n"}
|
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 SmOF
_chemical_formula_sum 'Sm1 O1 F1'
_cell_volume 43.1745158771
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
F F1 1 0.750000 0.750000 0.750000 1
O O2 1 0.250000 0.250000 0.250000 1
Sm Sm3 1 0.000000 0.000000 0.000000 1
|
{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 0.750000 F\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 Sm\n', u'structure': u"#generated using pymatgen\ndata_SmOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93774414\n_cell_length_b 3.93774397\n_cell_length_c 3.93774423\n_cell_angle_alpha 60.00000127\n_cell_angle_beta 60.00000074\n_cell_angle_gamma 59.99999855\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmOF\n_chemical_formula_sum 'Sm1 O1 F1'\n_cell_volume 43.1745158771\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F1 1 0.750000 0.750000 0.750000 1\n O O2 1 0.250000 0.250000 0.250000 1\n Sm Sm3 1 0.000000 0.000000 0.000000 1\n"}
|
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 LiMgN
_chemical_formula_sum 'Li1 Mg1 N1'
_cell_volume 31.4712667964
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li1 1 0.750000 0.750000 0.750000 1
Mg Mg2 1 0.250000 0.250000 0.250000 1
N N3 1 0.000000 0.000000 0.000000 1
|
{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 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 N\n', u'structure': u"#generated using pymatgen\ndata_LiMgN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.54385892\n_cell_length_b 3.54385843\n_cell_length_c 3.54385857\n_cell_angle_alpha 60.00000463\n_cell_angle_beta 60.00000628\n_cell_angle_gamma 60.00000494\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMgN\n_chemical_formula_sum 'Li1 Mg1 N1'\n_cell_volume 31.4712667964\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.750000 0.750000 0.750000 1\n Mg Mg2 1 0.250000 0.250000 0.250000 1\n N N3 1 0.000000 0.000000 0.000000 1\n"}
|
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
_chemical_formula_sum 'Y1 O1 F1'
_cell_volume 40.2611078572
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
F F1 1 0.750000 0.750000 0.750000 1
O O2 1 0.250000 0.250000 0.250000 1
Y Y3 1 0.000000 0.000000 0.000000 1
|
{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 0.750000 F\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 Y\n', u'structure': u"#generated using pymatgen\ndata_YOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84710146\n_cell_length_b 3.84710086\n_cell_length_c 3.84710084\n_cell_angle_alpha 59.99999118\n_cell_angle_beta 59.99999466\n_cell_angle_gamma 59.99999482\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YOF\n_chemical_formula_sum 'Y1 O1 F1'\n_cell_volume 40.2611078572\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F1 1 0.750000 0.750000 0.750000 1\n O O2 1 0.250000 0.250000 0.250000 1\n Y Y3 1 0.000000 0.000000 0.000000 1\n"}
|
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 Li2CuSb
_chemical_formula_sum 'Li2 Cu1 Sb1'
_cell_volume 63.5200920813
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li1 1 0.250000 0.250000 0.250000 1
Li Li2 1 0.500000 0.500000 0.500000 1
Cu Cu3 1 0.000000 0.000000 0.000000 1
Sb Sb4 1 0.750000 0.750000 0.750000 1
|
{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 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Cu\n0.750000 0.750000 0.750000 Sb\n', u'structure': u"#generated using pymatgen\ndata_Li2CuSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47859756\n_cell_length_b 4.47859755\n_cell_length_c 4.47859756\n_cell_angle_alpha 59.99999996\n_cell_angle_beta 60.00000000\n_cell_angle_gamma 60.00000001\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CuSb\n_chemical_formula_sum 'Li2 Cu1 Sb1'\n_cell_volume 63.5200920813\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.250000 0.250000 0.250000 1\n Li Li2 1 0.500000 0.500000 0.500000 1\n Cu Cu3 1 0.000000 0.000000 0.000000 1\n Sb Sb4 1 0.750000 0.750000 0.750000 1\n"}
|
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 Li2AgSn
_chemical_formula_sum 'Li2 Ag1 Sn1'
_cell_volume 71.729938592
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li1 1 0.250000 0.250000 0.250000 1
Li Li2 1 0.500000 0.500000 0.500000 1
Ag Ag3 1 0.750000 0.750000 0.750000 1
Sn Sn4 1 0.000000 0.000000 0.000000 1
|
{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 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Ag\n0.000000 0.000000 0.000000 Sn\n', u'structure': u"#generated using pymatgen\ndata_Li2AgSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66378448\n_cell_length_b 4.66378456\n_cell_length_c 4.66378493\n_cell_angle_alpha 59.99999734\n_cell_angle_beta 59.99999671\n_cell_angle_gamma 60.00000257\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2AgSn\n_chemical_formula_sum 'Li2 Ag1 Sn1'\n_cell_volume 71.729938592\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.250000 0.250000 0.250000 1\n Li Li2 1 0.500000 0.500000 0.500000 1\n Ag Ag3 1 0.750000 0.750000 0.750000 1\n Sn Sn4 1 0.000000 0.000000 0.000000 1\n"}
|
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 0.028792
3 N 0.528792 0.471208 0.971208
|
#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
_chemical_formula_sum N4
_cell_volume 173.526210051
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N N1 1 0.471208 0.971208 0.528792 1
N N2 1 0.971208 0.528792 0.471208 1
N N3 1 0.028792 0.028792 0.028792 1
N N4 1 0.528792 0.471208 0.971208 1
|
{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\n0.971208 0.528792 0.471208 N\n0.028792 0.028792 0.028792 N\n0.528792 0.471208 0.971208 N\n', u'structure': u"#generated using pymatgen\ndata_N2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.57769840\n_cell_length_b 5.57769840\n_cell_length_c 5.57769840\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural N2\n_chemical_formula_sum N4\n_cell_volume 173.526210051\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N1 1 0.471208 0.971208 0.528792 1\n N N2 1 0.971208 0.528792 0.471208 1\n N N3 1 0.028792 0.028792 0.028792 1\n N N4 1 0.528792 0.471208 0.971208 1\n"}
|
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 1
3 F 0 0.673407 1
4 Si 0 0 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 SiF4
_chemical_formula_sum 'Si1 F4'
_cell_volume 87.5788835315
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
F F1 1 1.000000 1.000000 0.673407 1
F F2 1 0.326593 0.326593 0.326593 1
F F3 1 0.673407 0.000000 1.000000 1
F F4 1 0.000000 0.673407 1.000000 1
Si Si5 1 0.000000 0.000000 0.000000 1
|
{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 0.673407 F\n0.326593 0.326593 0.326593 F\n0.673407 0.000000 1.000000 F\n0.000000 0.673407 1.000000 F\n0.000000 0.000000 0.000000 Si\n', u'structure': u"#generated using pymatgen\ndata_SiF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84552046\n_cell_length_b 4.84552046\n_cell_length_c 4.84552046\n_cell_angle_alpha 109.47122067\n_cell_angle_beta 109.47122068\n_cell_angle_gamma 109.47122059\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiF4\n_chemical_formula_sum 'Si1 F4'\n_cell_volume 87.5788835315\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F1 1 1.000000 1.000000 0.673407 1\n F F2 1 0.326593 0.326593 0.326593 1\n F F3 1 0.673407 0.000000 1.000000 1\n F F4 1 0.000000 0.673407 1.000000 1\n Si Si5 1 0.000000 0.000000 0.000000 1\n"}
|
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 0
3 F 0 0.650371 0
4 Ge 0 0 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 GeF4
_chemical_formula_sum 'Ge1 F4'
_cell_volume 90.6071880785
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
F F1 1 0.000000 0.000000 0.650371 1
F F2 1 0.349629 0.349629 0.349629 1
F F3 1 0.650371 0.000000 0.000000 1
F F4 1 0.000000 0.650371 0.000000 1
Ge Ge5 1 0.000000 0.000000 0.000000 1
|
{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 0.650371 F\n0.349629 0.349629 0.349629 F\n0.650371 0.000000 0.000000 F\n0.000000 0.650371 0.000000 F\n0.000000 0.000000 0.000000 Ge\n', u'structure': u"#generated using pymatgen\ndata_GeF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.90073833\n_cell_length_b 4.90073833\n_cell_length_c 4.90073833\n_cell_angle_alpha 109.47122061\n_cell_angle_beta 109.47122059\n_cell_angle_gamma 109.47122064\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeF4\n_chemical_formula_sum 'Ge1 F4'\n_cell_volume 90.6071880785\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F1 1 0.000000 0.000000 0.650371 1\n F F2 1 0.349629 0.349629 0.349629 1\n F F3 1 0.650371 0.000000 0.000000 1\n F F4 1 0.000000 0.650371 0.000000 1\n Ge Ge5 1 0.000000 0.000000 0.000000 1\n"}
|
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 0.11089 0.110886
3 K 0.500002 0.499993 0.500002
4 O 0.110887 0.66734 0.110887
5 Cl 1e-06 0.999997 1e-06
|
#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 KClO4
_chemical_formula_sum 'K1 Cl1 O4'
_cell_volume 111.005853822
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
O O1 1 0.667339 0.110890 0.110886 1
O O2 1 0.110886 0.110890 0.667339 1
O O3 1 0.110886 0.110890 0.110886 1
K K4 1 0.500002 0.499993 0.500002 1
O O5 1 0.110887 0.667340 0.110887 1
Cl Cl6 1 0.000001 0.999997 0.000001 1
|
{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 0.110890 0.110886 O\n0.110886 0.110890 0.667339 O\n0.110886 0.110890 0.110886 O\n0.500002 0.499993 0.500002 K\n0.110887 0.667340 0.110887 O\n0.000001 0.999997 0.000001 Cl\n', u'structure': u"#generated using pymatgen\ndata_KClO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.39445816\n_cell_length_b 5.39460219\n_cell_length_c 5.39445767\n_cell_angle_alpha 60.00088626\n_cell_angle_beta 60.00000306\n_cell_angle_gamma 60.00088898\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KClO4\n_chemical_formula_sum 'K1 Cl1 O4'\n_cell_volume 111.005853822\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O1 1 0.667339 0.110890 0.110886 1\n O O2 1 0.110886 0.110890 0.667339 1\n O O3 1 0.110886 0.110890 0.110886 1\n K K4 1 0.500002 0.499993 0.500002 1\n O O5 1 0.110887 0.667340 0.110887 1\n Cl Cl6 1 0.000001 0.999997 0.000001 1\n"}
|
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 0.108687 0.108864 0.108687
3 Rb 0.500105 0.499686 0.500105
4 O 0.10886 0.67342 0.10886
5 Cl 0.999899 0.000302 0.999899
|
#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 RbClO4
_chemical_formula_sum 'Rb1 Cl1 O4'
_cell_volume 117.588221066
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
O O1 1 0.673763 0.108864 0.108687 1
O O2 1 0.108687 0.108864 0.673763 1
O O3 1 0.108687 0.108864 0.108687 1
Rb Rb4 1 0.500105 0.499686 0.500105 1
O O5 1 0.108860 0.673420 0.108860 1
Cl Cl6 1 0.999899 0.000302 0.999899 1
|
{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 0.108864 0.108687 O\n0.108687 0.108864 0.673763 O\n0.108687 0.108864 0.108687 O\n0.500105 0.499686 0.500105 Rb\n0.108860 0.673420 0.108860 O\n0.999899 0.000302 0.999899 Cl\n', u'structure': u"#generated using pymatgen\ndata_RbClO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.50172785\n_cell_length_b 5.49651011\n_cell_length_c 5.50172696\n_cell_angle_alpha 59.96859219\n_cell_angle_beta 59.99999909\n_cell_angle_gamma 59.96858878\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbClO4\n_chemical_formula_sum 'Rb1 Cl1 O4'\n_cell_volume 117.588221066\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O1 1 0.673763 0.108864 0.108687 1\n O O2 1 0.108687 0.108864 0.673763 1\n O O3 1 0.108687 0.108864 0.108687 1\n Rb Rb4 1 0.500105 0.499686 0.500105 1\n O O5 1 0.108860 0.673420 0.108860 1\n Cl Cl6 1 0.999899 0.000302 0.999899 1\n"}
|
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 0.108797 0.108797 0.108797
3 O 0.108797 0.108797 0.673609
4 Cl 0 0 0
5 Tl 0.5 0.5 0.5
|
#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 TlClO4
_chemical_formula_sum 'Tl1 Cl1 O4'
_cell_volume 117.984344669
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
O O1 1 0.108797 0.673609 0.108797 1
O O2 1 0.673609 0.108797 0.108797 1
O O3 1 0.108797 0.108797 0.108797 1
O O4 1 0.108797 0.108797 0.673609 1
Cl Cl5 1 0.000000 0.000000 0.000000 1
Tl Tl6 1 0.500000 0.500000 0.500000 1
|
{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 0.673609 0.108797 O\n0.673609 0.108797 0.108797 O\n0.108797 0.108797 0.108797 O\n0.108797 0.108797 0.673609 O\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.500000 Tl\n', u'structure': u"#generated using pymatgen\ndata_TlClO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.50528484\n_cell_length_b 5.50528484\n_cell_length_c 5.50528484\n_cell_angle_alpha 60.00000000\n_cell_angle_beta 60.00000002\n_cell_angle_gamma 60.00000003\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlClO4\n_chemical_formula_sum 'Tl1 Cl1 O4'\n_cell_volume 117.984344669\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n O O1 1 0.108797 0.673609 0.108797 1\n O O2 1 0.673609 0.108797 0.108797 1\n O O3 1 0.108797 0.108797 0.108797 1\n O O4 1 0.108797 0.108797 0.673609 1\n Cl Cl5 1 0.000000 0.000000 0.000000 1\n Tl Tl6 1 0.500000 0.500000 0.500000 1\n"}
|
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 0.624643 0.624643
3 Be 0.624643 0.624643 0.126072
4 Be 0.126072 0.624643 0.624643
5 Au 0 0 0
|
#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 Be5Au
_chemical_formula_sum 'Be5 Au1'
_cell_volume 57.2912983631
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be1 1 0.624643 0.126072 0.624643 1
Be Be2 1 0.250000 0.250000 0.250000 1
Be Be3 1 0.624643 0.624643 0.624643 1
Be Be4 1 0.624643 0.624643 0.126072 1
Be Be5 1 0.126072 0.624643 0.624643 1
Au Au6 1 0.000000 0.000000 0.000000 1
|
{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 0.624643 Be\n0.250000 0.250000 0.250000 Be\n0.624643 0.624643 0.624643 Be\n0.624643 0.624643 0.126072 Be\n0.126072 0.624643 0.624643 Be\n0.000000 0.000000 0.000000 Au\n', u'structure': u"#generated using pymatgen\ndata_Be5Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32714273\n_cell_length_b 4.32714274\n_cell_length_c 4.32714273\n_cell_angle_alpha 59.99999998\n_cell_angle_beta 59.99999994\n_cell_angle_gamma 60.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be5Au\n_chemical_formula_sum 'Be5 Au1'\n_cell_volume 57.2912983631\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.624643 0.126072 0.624643 1\n Be Be2 1 0.250000 0.250000 0.250000 1\n Be Be3 1 0.624643 0.624643 0.624643 1\n Be Be4 1 0.624643 0.624643 0.126072 1\n Be Be5 1 0.126072 0.624643 0.624643 1\n Au Au6 1 0.000000 0.000000 0.000000 1\n"}
|
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 0.844847 0.155153
3 H 0.844847 0.155153 0.155153
4 H 0.844847 0.844847 0.844847
5 N 0 0 0
|
#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 H4NCl
_chemical_formula_sum 'H4 N1 Cl1'
_cell_volume 58.280853635
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl1 1 0.500000 0.500000 0.500000 1
H H2 1 0.155153 0.155153 0.844847 1
H H3 1 0.155153 0.844847 0.155153 1
H H4 1 0.844847 0.155153 0.155153 1
H H5 1 0.844847 0.844847 0.844847 1
N N6 1 0.000000 0.000000 0.000000 1
|
{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 0.500000 0.500000 Cl\n0.155153 0.155153 0.844847 H\n0.155153 0.844847 0.155153 H\n0.844847 0.155153 0.155153 H\n0.844847 0.844847 0.844847 H\n0.000000 0.000000 0.000000 N\n', u'structure': u"#generated using pymatgen\ndata_H4NCl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87711457\n_cell_length_b 3.87711457\n_cell_length_c 3.87711457\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H4NCl\n_chemical_formula_sum 'H4 N1 Cl1'\n_cell_volume 58.280853635\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cl Cl1 1 0.500000 0.500000 0.500000 1\n H H2 1 0.155153 0.155153 0.844847 1\n H H3 1 0.155153 0.844847 0.155153 1\n H H4 1 0.844847 0.155153 0.155153 1\n H H5 1 0.844847 0.844847 0.844847 1\n N N6 1 0.000000 0.000000 0.000000 1\n"}
|
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 0.851954 0.148046
3 H 0.851954 0.148046 0.148046
4 H 0.851954 0.851954 0.851954
5 N 0 0 0
|
#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 H4BrN
_chemical_formula_sum 'H4 Br1 N1'
_cell_volume 67.0025189751
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Br Br1 1 0.500000 0.500000 0.500000 1
H H2 1 0.148046 0.148046 0.851954 1
H H3 1 0.148046 0.851954 0.148046 1
H H4 1 0.851954 0.148046 0.148046 1
H H5 1 0.851954 0.851954 0.851954 1
N N6 1 0.000000 0.000000 0.000000 1
|
{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 0.500000 Br\n0.148046 0.148046 0.851954 H\n0.148046 0.851954 0.148046 H\n0.851954 0.148046 0.148046 H\n0.851954 0.851954 0.851954 H\n0.000000 0.000000 0.000000 N\n', u'structure': u"#generated using pymatgen\ndata_H4BrN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06159900\n_cell_length_b 4.06159900\n_cell_length_c 4.06159900\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H4BrN\n_chemical_formula_sum 'H4 Br1 N1'\n_cell_volume 67.0025189751\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Br Br1 1 0.500000 0.500000 0.500000 1\n H H2 1 0.148046 0.148046 0.851954 1\n H H3 1 0.148046 0.851954 0.148046 1\n H H4 1 0.851954 0.148046 0.148046 1\n H H5 1 0.851954 0.851954 0.851954 1\n N N6 1 0.000000 0.000000 0.000000 1\n"}
|
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 0.5
3 As 0.721156 0.278844 0.778412
4 As 0.278844 0.721156 0.778412
5 As 0.278844 0.278844 0.221588
6 As 0.721156 0.721156 0.221588
|
#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 Si3As4
_chemical_formula_sum 'Si3 As4'
_cell_volume 154.822770497
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si1 1 0.000000 0.000000 0.000000 1
Si Si2 1 0.500000 0.000000 0.500000 1
Si Si3 1 0.000000 0.500000 0.500000 1
As As4 1 0.721156 0.278844 0.778412 1
As As5 1 0.278844 0.721156 0.778412 1
As As6 1 0.278844 0.278844 0.221588 1
As As7 1 0.721156 0.721156 0.221588 1
|
{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 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.721156 0.278844 0.778412 As\n0.278844 0.721156 0.778412 As\n0.278844 0.278844 0.221588 As\n0.721156 0.721156 0.221588 As\n', u'structure': u"#generated using pymatgen\ndata_Si3As4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.36666494\n_cell_length_b 5.36666494\n_cell_length_c 5.37558671\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si3As4\n_chemical_formula_sum 'Si3 As4'\n_cell_volume 154.822770497\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.000000 0.000000 0.000000 1\n Si Si2 1 0.500000 0.000000 0.500000 1\n Si Si3 1 0.000000 0.500000 0.500000 1\n As As4 1 0.721156 0.278844 0.778412 1\n As As5 1 0.278844 0.721156 0.778412 1\n As As6 1 0.278844 0.278844 0.221588 1\n As As7 1 0.721156 0.721156 0.221588 1\n"}
|
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
3 As 0.286971 0.713029 0.78697
4 As 0.713029 0.286971 0.78697
5 As 0.286971 0.286971 0.21303
6 As 0.713029 0.713029 0.21303
|
#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 Sn3As4
_chemical_formula_sum 'Sn3 As4'
_cell_volume 201.353885622
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn1 1 0.000000 0.000000 0.000000 1
Sn Sn2 1 0.500000 0.000000 0.500000 1
Sn Sn3 1 0.000000 0.500000 0.500000 1
As As4 1 0.286971 0.713029 0.786970 1
As As5 1 0.713029 0.286971 0.786970 1
As As6 1 0.286971 0.286971 0.213030 1
As As7 1 0.713029 0.713029 0.213030 1
|
{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 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.286971 0.713029 0.786970 As\n0.713029 0.286971 0.786970 As\n0.286971 0.286971 0.213030 As\n0.713029 0.713029 0.213030 As\n', u'structure': u"#generated using pymatgen\ndata_Sn3As4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.86066118\n_cell_length_b 5.86066118\n_cell_length_c 5.86228308\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn3As4\n_chemical_formula_sum 'Sn3 As4'\n_cell_volume 201.353885622\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.000000 0.000000 0.000000 1\n Sn Sn2 1 0.500000 0.000000 0.500000 1\n Sn Sn3 1 0.000000 0.500000 0.500000 1\n As As4 1 0.286971 0.713029 0.786970 1\n As As5 1 0.713029 0.286971 0.786970 1\n As As6 1 0.286971 0.286971 0.213030 1\n As As7 1 0.713029 0.713029 0.213030 1\n"}
|
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 0.763324 0.236676
3 S 0.236676 0.236676 0.236676
4 V 0 0 0
5 Cu 0 0.5 0
6 Cu 0 0 0.5
7 Cu 0.5 0 0
|
#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 VCu3S4
_chemical_formula_sum 'V1 Cu3 S4'
_cell_volume 158.592415051
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
S S1 1 0.763324 0.236676 0.763324 1
S S2 1 0.236676 0.763324 0.763324 1
S S3 1 0.763324 0.763324 0.236676 1
S S4 1 0.236676 0.236676 0.236676 1
V V5 1 0.000000 0.000000 0.000000 1
Cu Cu6 1 0.000000 0.500000 0.000000 1
Cu Cu7 1 0.000000 0.000000 0.500000 1
Cu Cu8 1 0.500000 0.000000 0.000000 1
|
{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 0.236676 0.763324 S\n0.236676 0.763324 0.763324 S\n0.763324 0.763324 0.236676 S\n0.236676 0.236676 0.236676 S\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n', u'structure': u"#generated using pymatgen\ndata_VCu3S4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.41286843\n_cell_length_b 5.41286843\n_cell_length_c 5.41286843\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCu3S4\n_chemical_formula_sum 'V1 Cu3 S4'\n_cell_volume 158.592415051\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S1 1 0.763324 0.236676 0.763324 1\n S S2 1 0.236676 0.763324 0.763324 1\n S S3 1 0.763324 0.763324 0.236676 1\n S S4 1 0.236676 0.236676 0.236676 1\n V V5 1 0.000000 0.000000 0.000000 1\n Cu Cu6 1 0.000000 0.500000 0.000000 1\n Cu Cu7 1 0.000000 0.000000 0.500000 1\n Cu Cu8 1 0.500000 0.000000 0.000000 1\n"}
|
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
0.500000 0.000000 0.000000 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 0
3 Se 0.249497 0.249497 0.249497
4 Se 0.750503 0.750503 0.249497
5 Se 0.750503 0.249497 0.750503
6 Se 0.249497 0.750503 0.750503
7 Nb 0 0 0
|
#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 NbCu3Se4
_chemical_formula_sum 'Nb1 Cu3 Se4'
_cell_volume 186.213364459
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu1 1 0.500000 0.000000 0.000000 1
Cu Cu2 1 0.000000 0.000000 0.500000 1
Cu Cu3 1 0.000000 0.500000 0.000000 1
Se Se4 1 0.249497 0.249497 0.249497 1
Se Se5 1 0.750503 0.750503 0.249497 1
Se Se6 1 0.750503 0.249497 0.750503 1
Se Se7 1 0.249497 0.750503 0.750503 1
Nb Nb8 1 0.000000 0.000000 0.000000 1
|
{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 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.249497 0.249497 0.249497 Se\n0.750503 0.750503 0.249497 Se\n0.750503 0.249497 0.750503 Se\n0.249497 0.750503 0.750503 Se\n0.000000 0.000000 0.000000 Nb\n', u'structure': u"#generated using pymatgen\ndata_NbCu3Se4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.71044933\n_cell_length_b 5.71044933\n_cell_length_c 5.71044933\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCu3Se4\n_chemical_formula_sum 'Nb1 Cu3 Se4'\n_cell_volume 186.213364459\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.500000 0.000000 0.000000 1\n Cu Cu2 1 0.000000 0.000000 0.500000 1\n Cu Cu3 1 0.000000 0.500000 0.000000 1\n Se Se4 1 0.249497 0.249497 0.249497 1\n Se Se5 1 0.750503 0.750503 0.249497 1\n Se Se6 1 0.750503 0.249497 0.750503 1\n Se Se7 1 0.249497 0.750503 0.750503 1\n Nb Nb8 1 0.000000 0.000000 0.000000 1\n"}
|
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 0.750503 Se
0.000000 0.000000 0.000000 Nb
| 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 0.162535 0.337465
3 Si 0.837465 0.837465 0.837465
4 Ru 0.870894 0.629106 0.370894
5 Ru 0.629106 0.370894 0.870894
6 Ru 0.370894 0.870894 0.629106
7 Ru 0.129106 0.129106 0.129106
|
#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 SiRu
_chemical_formula_sum 'Si4 Ru4'
_cell_volume 106.837313438
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si1 1 0.162535 0.337465 0.662535 1
Si Si2 1 0.337465 0.662535 0.162535 1
Si Si3 1 0.662535 0.162535 0.337465 1
Si Si4 1 0.837465 0.837465 0.837465 1
Ru Ru5 1 0.870894 0.629106 0.370894 1
Ru Ru6 1 0.629106 0.370894 0.870894 1
Ru Ru7 1 0.370894 0.870894 0.629106 1
Ru Ru8 1 0.129106 0.129106 0.129106 1
|
{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 Si\n0.337465 0.662535 0.162535 Si\n0.662535 0.162535 0.337465 Si\n0.837465 0.837465 0.837465 Si\n0.870894 0.629106 0.370894 Ru\n0.629106 0.370894 0.870894 Ru\n0.370894 0.870894 0.629106 Ru\n0.129106 0.129106 0.129106 Ru\n', u'structure': u"#generated using pymatgen\ndata_SiRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74505211\n_cell_length_b 4.74505211\n_cell_length_c 4.74505211\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiRu\n_chemical_formula_sum 'Si4 Ru4'\n_cell_volume 106.837313438\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.162535 0.337465 0.662535 1\n Si Si2 1 0.337465 0.662535 0.162535 1\n Si Si3 1 0.662535 0.162535 0.337465 1\n Si Si4 1 0.837465 0.837465 0.837465 1\n Ru Ru5 1 0.870894 0.629106 0.370894 1\n Ru Ru6 1 0.629106 0.370894 0.870894 1\n Ru Ru7 1 0.370894 0.870894 0.629106 1\n Ru Ru8 1 0.129106 0.129106 0.129106 1\n"}
|
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
0.129106 0.129106 0.129106 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 0.16455 0.33545
3 Si 0.83545 0.83545 0.83545
4 Os 0.877178 0.622822 0.377178
5 Os 0.622822 0.377178 0.877178
6 Os 0.377178 0.877178 0.622822
7 Os 0.122822 0.122822 0.122822
|
#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 SiOs
_chemical_formula_sum 'Si4 Os4'
_cell_volume 110.184736497
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si1 1 0.164550 0.335450 0.664550 1
Si Si2 1 0.335450 0.664550 0.164550 1
Si Si3 1 0.664550 0.164550 0.335450 1
Si Si4 1 0.835450 0.835450 0.835450 1
Os Os5 1 0.877178 0.622822 0.377178 1
Os Os6 1 0.622822 0.377178 0.877178 1
Os Os7 1 0.377178 0.877178 0.622822 1
Os Os8 1 0.122822 0.122822 0.122822 1
|
{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 Si\n0.335450 0.664550 0.164550 Si\n0.664550 0.164550 0.335450 Si\n0.835450 0.835450 0.835450 Si\n0.877178 0.622822 0.377178 Os\n0.622822 0.377178 0.877178 Os\n0.377178 0.877178 0.622822 Os\n0.122822 0.122822 0.122822 Os\n', u'structure': u"#generated using pymatgen\ndata_SiOs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.79410063\n_cell_length_b 4.79410063\n_cell_length_c 4.79410063\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiOs\n_chemical_formula_sum 'Si4 Os4'\n_cell_volume 110.184736497\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.164550 0.335450 0.664550 1\n Si Si2 1 0.335450 0.664550 0.164550 1\n Si Si3 1 0.664550 0.164550 0.335450 1\n Si Si4 1 0.835450 0.835450 0.835450 1\n Os Os5 1 0.877178 0.622822 0.377178 1\n Os Os6 1 0.622822 0.377178 0.877178 1\n Os Os7 1 0.377178 0.877178 0.622822 1\n Os Os8 1 0.122822 0.122822 0.122822 1\n"}
|
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
0.122822 0.122822 0.122822 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 0.936047
3 N 0.936047 0.563953 0.436047
4 N 0.954523 0.954523 0.954523
5 N 0.545477 0.045477 0.454523
6 N 0.454523 0.545477 0.045477
7 N 0.045477 0.454523 0.545477
|
#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
_chemical_formula_sum N8
_cell_volume 202.516640492
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N N1 1 0.063953 0.063953 0.063953 1
N N2 1 0.436047 0.936047 0.563953 1
N N3 1 0.563953 0.436047 0.936047 1
N N4 1 0.936047 0.563953 0.436047 1
N N5 1 0.954523 0.954523 0.954523 1
N N6 1 0.545477 0.045477 0.454523 1
N N7 1 0.454523 0.545477 0.045477 1
N N8 1 0.045477 0.454523 0.545477 1
|
{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 0.936047 0.563953 N\n0.563953 0.436047 0.936047 N\n0.936047 0.563953 0.436047 N\n0.954523 0.954523 0.954523 N\n0.545477 0.045477 0.454523 N\n0.454523 0.545477 0.045477 N\n0.045477 0.454523 0.545477 N\n', u'structure': u"#generated using pymatgen\ndata_N2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.87246231\n_cell_length_b 5.87246231\n_cell_length_c 5.87246231\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural N2\n_chemical_formula_sum N8\n_cell_volume 202.516640492\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N1 1 0.063953 0.063953 0.063953 1\n N N2 1 0.436047 0.936047 0.563953 1\n N N3 1 0.563953 0.436047 0.936047 1\n N N4 1 0.936047 0.563953 0.436047 1\n N N5 1 0.954523 0.954523 0.954523 1\n N N6 1 0.545477 0.045477 0.454523 1\n N N7 1 0.454523 0.545477 0.045477 1\n N N8 1 0.045477 0.454523 0.545477 1\n"}
|
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 0.545477 N
| 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 0.5 0 0
4 Se 0.24202 0.24202 0.24202
5 Se 0.75798 0.75798 0.24202
6 Se 0.24202 0.75798 0.75798
7 Se 0.75798 0.24202 0.75798
|
#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 VCu3Se4
_chemical_formula_sum 'V1 Cu3 Se4'
_cell_volume 180.413874086
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V1 1 0.000000 0.000000 0.000000 1
Cu Cu2 1 0.000000 0.500000 0.000000 1
Cu Cu3 1 0.000000 0.000000 0.500000 1
Cu Cu4 1 0.500000 0.000000 0.000000 1
Se Se5 1 0.242020 0.242020 0.242020 1
Se Se6 1 0.757980 0.757980 0.242020 1
Se Se7 1 0.242020 0.757980 0.757980 1
Se Se8 1 0.757980 0.242020 0.757980 1
|
{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 0.000000 0.000000 V\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.242020 0.242020 0.242020 Se\n0.757980 0.757980 0.242020 Se\n0.242020 0.757980 0.757980 Se\n0.757980 0.242020 0.757980 Se\n', u'structure': u"#generated using pymatgen\ndata_VCu3Se4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.65054031\n_cell_length_b 5.65054031\n_cell_length_c 5.65054031\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCu3Se4\n_chemical_formula_sum 'V1 Cu3 Se4'\n_cell_volume 180.413874086\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.000000 0.000000 0.000000 1\n Cu Cu2 1 0.000000 0.500000 0.000000 1\n Cu Cu3 1 0.000000 0.000000 0.500000 1\n Cu Cu4 1 0.500000 0.000000 0.000000 1\n Se Se5 1 0.242020 0.242020 0.242020 1\n Se Se6 1 0.757980 0.757980 0.242020 1\n Se Se7 1 0.242020 0.757980 0.757980 1\n Se Se8 1 0.757980 0.242020 0.757980 1\n"}
|
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 0.757980 Se
0.757980 0.242020 0.757980 Se
| 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 0.757973 0.242028 0.757973
3 S 0.242028 0.242028 0.242028
4 Cu 0 0 0.5
5 Cu 0 0.5 0
6 Cu 0.5 0 0
7 Ta 0 0 0
|
#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 TaCu3S4
_chemical_formula_sum 'Ta1 Cu3 S4'
_cell_volume 169.427163336
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
S S1 1 0.242028 0.757973 0.757973 1
S S2 1 0.757973 0.757973 0.242028 1
S S3 1 0.757973 0.242028 0.757973 1
S S4 1 0.242028 0.242028 0.242028 1
Cu Cu5 1 0.000000 0.000000 0.500000 1
Cu Cu6 1 0.000000 0.500000 0.000000 1
Cu Cu7 1 0.500000 0.000000 0.000000 1
Ta Ta8 1 0.000000 0.000000 0.000000 1
|
{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 0.757973 0.757973 S\n0.757973 0.757973 0.242028 S\n0.757973 0.242028 0.757973 S\n0.242028 0.242028 0.242028 S\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Ta\n', u'structure': u"#generated using pymatgen\ndata_TaCu3S4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.53342906\n_cell_length_b 5.53342906\n_cell_length_c 5.53342906\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaCu3S4\n_chemical_formula_sum 'Ta1 Cu3 S4'\n_cell_volume 169.427163336\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S1 1 0.242028 0.757973 0.757973 1\n S S2 1 0.757973 0.757973 0.242028 1\n S S3 1 0.757973 0.242028 0.757973 1\n S S4 1 0.242028 0.242028 0.242028 1\n Cu Cu5 1 0.000000 0.000000 0.500000 1\n Cu Cu6 1 0.000000 0.500000 0.000000 1\n Cu Cu7 1 0.500000 0.000000 0.000000 1\n Ta Ta8 1 0.000000 0.000000 0.000000 1\n"}
|
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 Cu
0.000000 0.000000 0.000000 Ta
| 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 0.756864 0.243136 0.756864
3 S 0.243136 0.243136 0.243136
4 Cu 0.5 0 0
5 Cu 0 0 0.5
6 Cu 0 0.5 0
7 Nb 0 0 0
|
#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 NbCu3S4
_chemical_formula_sum 'Nb1 Cu3 S4'
_cell_volume 168.646706294
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
S S1 1 0.243136 0.756864 0.756864 1
S S2 1 0.756864 0.756864 0.243136 1
S S3 1 0.756864 0.243136 0.756864 1
S S4 1 0.243136 0.243136 0.243136 1
Cu Cu5 1 0.500000 0.000000 0.000000 1
Cu Cu6 1 0.000000 0.000000 0.500000 1
Cu Cu7 1 0.000000 0.500000 0.000000 1
Nb Nb8 1 0.000000 0.000000 0.000000 1
|
{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 0.756864 0.756864 S\n0.756864 0.756864 0.243136 S\n0.756864 0.243136 0.756864 S\n0.243136 0.243136 0.243136 S\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Nb\n', u'structure': u"#generated using pymatgen\ndata_NbCu3S4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52491950\n_cell_length_b 5.52491950\n_cell_length_c 5.52491950\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCu3S4\n_chemical_formula_sum 'Nb1 Cu3 S4'\n_cell_volume 168.646706294\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S1 1 0.243136 0.756864 0.756864 1\n S S2 1 0.756864 0.756864 0.243136 1\n S S3 1 0.756864 0.243136 0.756864 1\n S S4 1 0.243136 0.243136 0.243136 1\n Cu Cu5 1 0.500000 0.000000 0.000000 1\n Cu Cu6 1 0.000000 0.000000 0.500000 1\n Cu Cu7 1 0.000000 0.500000 0.000000 1\n Nb Nb8 1 0.000000 0.000000 0.000000 1\n"}
|
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 Cu
0.000000 0.000000 0.000000 Nb
| 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 0
3 Se 0.248956 0.248956 0.248956
4 Se 0.751044 0.751044 0.248956
5 Se 0.751044 0.248956 0.751044
6 Se 0.248956 0.751044 0.751044
7 Ta 0 0 0
|
#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 TaCu3Se4
_chemical_formula_sum 'Ta1 Cu3 Se4'
_cell_volume 186.375744956
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu1 1 0.500000 0.000000 0.000000 1
Cu Cu2 1 0.000000 0.000000 0.500000 1
Cu Cu3 1 0.000000 0.500000 0.000000 1
Se Se4 1 0.248956 0.248956 0.248956 1
Se Se5 1 0.751044 0.751044 0.248956 1
Se Se6 1 0.751044 0.248956 0.751044 1
Se Se7 1 0.248956 0.751044 0.751044 1
Ta Ta8 1 0.000000 0.000000 0.000000 1
|
{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 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.248956 0.248956 0.248956 Se\n0.751044 0.751044 0.248956 Se\n0.751044 0.248956 0.751044 Se\n0.248956 0.751044 0.751044 Se\n0.000000 0.000000 0.000000 Ta\n', u'structure': u"#generated using pymatgen\ndata_TaCu3Se4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.71210871\n_cell_length_b 5.71210871\n_cell_length_c 5.71210871\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaCu3Se4\n_chemical_formula_sum 'Ta1 Cu3 Se4'\n_cell_volume 186.375744956\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.500000 0.000000 0.000000 1\n Cu Cu2 1 0.000000 0.000000 0.500000 1\n Cu Cu3 1 0.000000 0.500000 0.000000 1\n Se Se4 1 0.248956 0.248956 0.248956 1\n Se Se5 1 0.751044 0.751044 0.248956 1\n Se Se6 1 0.751044 0.248956 0.751044 1\n Se Se7 1 0.248956 0.751044 0.751044 1\n Ta Ta8 1 0.000000 0.000000 0.000000 1\n"}
|
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 0.751044 Se
0.000000 0.000000 0.000000 Ta
| 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 0
3 Sb 0 0 0
4 S 0.220343 0.220343 0.220343
5 S 0.220343 0.779657 0.779657
6 S 0.779657 0.220343 0.779657
7 S 0.779657 0.779657 0.220343
|
#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 Li3SbS4
_chemical_formula_sum 'Li3 Sb1 S4'
_cell_volume 233.980027299
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li1 1 0.000000 0.000000 0.500000 1
Li Li2 1 0.000000 0.500000 0.000000 1
Li Li3 1 0.500000 0.000000 0.000000 1
Sb Sb4 1 0.000000 0.000000 0.000000 1
S S5 1 0.220343 0.220343 0.220343 1
S S6 1 0.220343 0.779657 0.779657 1
S S7 1 0.779657 0.220343 0.779657 1
S S8 1 0.779657 0.779657 0.220343 1
|
{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 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Sb\n0.220343 0.220343 0.220343 S\n0.220343 0.779657 0.779657 S\n0.779657 0.220343 0.779657 S\n0.779657 0.779657 0.220343 S\n', u'structure': u"#generated using pymatgen\ndata_Li3SbS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.16206482\n_cell_length_b 6.16206482\n_cell_length_c 6.16206482\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3SbS4\n_chemical_formula_sum 'Li3 Sb1 S4'\n_cell_volume 233.980027299\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.000000 0.000000 0.500000 1\n Li Li2 1 0.000000 0.500000 0.000000 1\n Li Li3 1 0.500000 0.000000 0.000000 1\n Sb Sb4 1 0.000000 0.000000 0.000000 1\n S S5 1 0.220343 0.220343 0.220343 1\n S S6 1 0.220343 0.779657 0.779657 1\n S S7 1 0.779657 0.220343 0.779657 1\n S S8 1 0.779657 0.779657 0.220343 1\n"}
|
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 0.779657 S
0.779657 0.779657 0.220343 S
| 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 0
3 Nb 0 0 0
4 S 0.216375 0.216375 0.216375
5 S 0.216375 0.783625 0.783625
6 S 0.783625 0.216375 0.783625
7 S 0.783625 0.783625 0.216375
|
#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 Li3NbS4
_chemical_formula_sum 'Li3 Nb1 S4'
_cell_volume 227.549223685
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li1 1 0.000000 0.000000 0.500000 1
Li Li2 1 0.000000 0.500000 0.000000 1
Li Li3 1 0.500000 0.000000 0.000000 1
Nb Nb4 1 0.000000 0.000000 0.000000 1
S S5 1 0.216375 0.216375 0.216375 1
S S6 1 0.216375 0.783625 0.783625 1
S S7 1 0.783625 0.216375 0.783625 1
S S8 1 0.783625 0.783625 0.216375 1
|
{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 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Nb\n0.216375 0.216375 0.216375 S\n0.216375 0.783625 0.783625 S\n0.783625 0.216375 0.783625 S\n0.783625 0.783625 0.216375 S\n', u'structure': u"#generated using pymatgen\ndata_Li3NbS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.10508600\n_cell_length_b 6.10508600\n_cell_length_c 6.10508600\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3NbS4\n_chemical_formula_sum 'Li3 Nb1 S4'\n_cell_volume 227.549223685\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.000000 0.000000 0.500000 1\n Li Li2 1 0.000000 0.500000 0.000000 1\n Li Li3 1 0.500000 0.000000 0.000000 1\n Nb Nb4 1 0.000000 0.000000 0.000000 1\n S S5 1 0.216375 0.216375 0.216375 1\n S S6 1 0.216375 0.783625 0.783625 1\n S S7 1 0.783625 0.216375 0.783625 1\n S S8 1 0.783625 0.783625 0.216375 1\n"}
|
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 0.783625 S
0.783625 0.783625 0.216375 S
| 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 0 0 0
4 S 0.20962 0.20962 0.20962
5 S 0.20962 0.79038 0.79038
6 S 0.79038 0.20962 0.79038
7 S 0.79038 0.79038 0.20962
|
#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 Li3VS4
_chemical_formula_sum 'Li3 V1 S4'
_cell_volume 211.221228252
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li1 1 0.000000 0.000000 0.500000 1
Li Li2 1 0.000000 0.500000 0.000000 1
Li Li3 1 0.500000 0.000000 0.000000 1
V V4 1 0.000000 0.000000 0.000000 1
S S5 1 0.209620 0.209620 0.209620 1
S S6 1 0.209620 0.790380 0.790380 1
S S7 1 0.790380 0.209620 0.790380 1
S S8 1 0.790380 0.790380 0.209620 1
|
{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 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 V\n0.209620 0.209620 0.209620 S\n0.209620 0.790380 0.790380 S\n0.790380 0.209620 0.790380 S\n0.790380 0.790380 0.209620 S\n', u'structure': u"#generated using pymatgen\ndata_Li3VS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.95542173\n_cell_length_b 5.95542173\n_cell_length_c 5.95542173\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3VS4\n_chemical_formula_sum 'Li3 V1 S4'\n_cell_volume 211.221228252\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.000000 0.000000 0.500000 1\n Li Li2 1 0.000000 0.500000 0.000000 1\n Li Li3 1 0.500000 0.000000 0.000000 1\n V V4 1 0.000000 0.000000 0.000000 1\n S S5 1 0.209620 0.209620 0.209620 1\n S S6 1 0.209620 0.790380 0.790380 1\n S S7 1 0.790380 0.209620 0.790380 1\n S S8 1 0.790380 0.790380 0.209620 1\n"}
|
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
0.790380 0.790380 0.209620 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 0.766097
3 I 0.766097 0.766097 0.233903
4 I 0.233903 0.233903 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 SnI4
_chemical_formula_sum 'Sn1 I4'
_cell_volume 298.93892245
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn1 1 0.000000 0.000000 0.000000 1
I I2 1 0.233903 0.766097 0.766097 1
I I3 1 0.766097 0.233903 0.766097 1
I I4 1 0.766097 0.766097 0.233903 1
I I5 1 0.233903 0.233903 0.233903 1
|
{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 0.000000 Sn\n0.233903 0.766097 0.766097 I\n0.766097 0.233903 0.766097 I\n0.766097 0.766097 0.233903 I\n0.233903 0.233903 0.233903 I\n', u'structure': u"#generated using pymatgen\ndata_SnI4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.68642773\n_cell_length_b 6.68642773\n_cell_length_c 6.68642773\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 90.00000000\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnI4\n_chemical_formula_sum 'Sn1 I4'\n_cell_volume 298.93892245\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.000000 0.000000 0.000000 1\n I I2 1 0.233903 0.766097 0.766097 1\n I I3 1 0.766097 0.233903 0.766097 1\n I I4 1 0.766097 0.766097 0.233903 1\n I I5 1 0.233903 0.233903 0.233903 1\n"}
|
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]]
|
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