ids
stringlengths 4
10
| material_id
stringlengths 4
10
| pretty_formula
stringlengths 1
17
| cif
stringlengths 689
1.73k
| cif.conv
stringlengths 696
5.07k
| pos
listlengths 1
20
| cell
listlengths 3
3
| atomic_numbers
listlengths 1
20
| pbc
listlengths 3
3
| formation_energy_per_atom
float64 -5.15
0.08
| band_gap
float64 0
11.8
| e_above_hull
float64 0
0.08
| spacegroup.number
int64 1
229
| spacegroup.number.conv
int64 1
229
| elements
listlengths 1
7
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-568233
|
mp-568233
|
CdI2
|
# generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.98179418
_cell_length_b 14.98179418
_cell_length_c 14.98179395
_cell_angle_alpha 16.63333126
_cell_angle_beta 16.63333126
_cell_angle_gamma 16.63333193
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd2 I4'
_cell_volume 240.29208260
_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
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
I I2 1 0.20562800 0.20562800 0.20562800 1
I I3 1 0.62771100 0.62771100 0.62771100 1
I I4 1 0.79437200 0.79437200 0.79437200 1
I I5 1 0.37228900 0.37228900 0.37228900 1
|
# generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33405390
_cell_length_b 4.33405390
_cell_length_c 44.31405333
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd6 I12'
_cell_volume 720.87625897
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd1 1 0.33333333 0.66666667 0.16666667 1.0
Cd Cd2 1 0.66666667 0.33333333 0.33333333 1.0
Cd Cd3 1 1.00000000 1.00000000 0.50000000 1.0
Cd Cd4 1 0.33333333 0.66666667 0.66666667 1.0
Cd Cd5 1 0.66666667 0.33333333 0.83333333 1.0
I I6 1 0.00000000 0.00000000 0.20562800 1.0
I I7 1 0.33333333 0.66666667 0.29437767 1.0
I I8 1 0.66666667 0.33333333 0.12770533 1.0
I I9 1 0.33333333 0.66666667 0.03895567 1.0
I I10 1 0.66666667 0.33333333 0.53896133 1.0
I I11 1 0.00000000 0.00000000 0.62771100 1.0
I I12 1 0.33333333 0.66666667 0.46103867 1.0
I I13 1 0.00000000 0.00000000 0.37228900 1.0
I I14 1 0.33333333 0.66666667 0.87229467 1.0
I I15 1 0.66666667 0.33333333 0.96104433 1.0
I I16 1 0.00000000 0.00000000 0.79437200 1.0
I I17 1 0.66666667 0.33333333 0.70562233 1.0
|
[
[
0,
0,
0
],
[
3.193446733641775,
1.8700046019325154,
8.117791706111525
],
[
1.313324129890582,
0.7690506125723586,
5.997579190486202
],
[
4.009123285242024,
2.3476449173673224,
2.5378947506761445
],
[
5.073569337392969,
2.970958591292672,
10.238004221736853
],
[
2.377770182041526,
1.3923642864977088,
13.697688661546911
]
] |
[
[
4.288475867652393,
0,
0.6268947311115257
],
[
2.0984175996311585,
3.7400092038650308,
0.6268947311115256
],
[
0,
0,
14.98179395
]
] |
[
48,
48,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.831042
| 2.3865
| 0.008066
| 166
| 166
|
[
"Cd",
"I"
] |
mp-1187170
|
mp-1187170
|
SrAcGa2
|
# generated using pymatgen
data_SrAcGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55983778
_cell_length_b 5.55983778
_cell_length_c 5.55983778
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAcGa2
_chemical_formula_sum 'Sr1 Ac1 Ga2'
_cell_volume 121.52660465
_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
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Ac Ac1 1 0.50000000 0.50000000 0.50000000 1
Ga Ga2 1 0.75000000 0.75000000 0.75000000 1
Ga Ga3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_SrAcGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86279799
_cell_length_b 7.86279799
_cell_length_c 7.86279799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAcGa2
_chemical_formula_sum 'Sr4 Ac4 Ga8'
_cell_volume 486.10641730
_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
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr3 1 0.50000000 0.50000000 0.00000000 1.0
Ac Ac4 1 0.00000000 0.50000000 0.00000000 1.0
Ac Ac5 1 0.00000000 0.00000000 0.50000000 1.0
Ac Ac6 1 0.50000000 0.50000000 0.50000000 1.0
Ac Ac7 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga8 1 0.75000000 0.25000000 0.25000000 1.0
Ga Ga9 1 0.75000000 0.25000000 0.75000000 1.0
Ga Ga10 1 0.75000000 0.75000000 0.75000000 1.0
Ga Ga11 1 0.75000000 0.75000000 0.25000000 1.0
Ga Ga12 1 0.25000000 0.25000000 0.75000000 1.0
Ga Ga13 1 0.25000000 0.25000000 0.25000000 1.0
Ga Ga14 1 0.25000000 0.75000000 0.25000000 1.0
Ga Ga15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
3.209973838933651,
2.2697942689413986,
5.55983778
],
[
1.604986919466825,
1.1348971344706986,
2.7799188899999994
],
[
4.814960758400477,
3.4046914034120985,
8.339756669999998
]
] |
[
[
4.814960758400477,
0,
2.7799188899999994
],
[
1.6049869194668247,
4.539588537882799,
2.7799188899999994
],
[
0,
0,
5.55983778
]
] |
[
38,
89,
31,
31
] |
[
1,
1,
1
] | -0.396413
| 0
| 0
| 225
| 225
|
[
"Ac",
"Ga",
"Sr"
] |
mp-23129
|
mp-23129
|
Ba2Cu3(BrO2)2
|
# generated using pymatgen
data_Ba2Cu3(BrO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46275046
_cell_length_b 8.46275046
_cell_length_c 8.46275046
_cell_angle_alpha 141.29491766
_cell_angle_beta 141.29491766
_cell_angle_gamma 55.89232676
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Cu3(BrO2)2
_chemical_formula_sum 'Ba2 Cu3 Br2 O4'
_cell_volume 235.17878678
_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
Ba Ba0 1 0.63139600 0.63139600 0.00000000 1
Ba Ba1 1 0.36860400 0.36860400 0.00000000 1
Cu Cu2 1 0.50000000 0.00000000 0.50000000 1
Cu Cu3 1 0.00000000 0.50000000 0.50000000 1
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1
Br Br5 1 0.25000000 0.75000000 0.50000000 1
Br Br6 1 0.75000000 0.25000000 0.50000000 1
O O7 1 0.24098200 0.75901800 0.00000000 1
O O8 1 0.75901800 0.75901800 0.51803600 1
O O9 1 0.24098200 0.24098200 0.48196400 1
O O10 1 0.75901800 0.24098200 0.00000000 1
|
# generated using pymatgen
data_Ba2Cu3(BrO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60876800
_cell_length_b 5.60876800
_cell_length_c 14.95179001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Cu3(BrO2)2
_chemical_formula_sum 'Ba4 Cu6 Br4 O8'
_cell_volume 470.35757419
_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
Ba Ba0 1 0.50000000 0.50000000 0.86860400 1.0
Ba Ba1 1 0.00000000 0.00000000 0.63139600 1.0
Ba Ba2 1 0.00000000 0.00000000 0.36860400 1.0
Ba Ba3 1 0.50000000 0.50000000 0.13139600 1.0
Cu Cu4 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu6 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu7 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu8 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu9 1 0.50000000 0.50000000 0.50000000 1.0
Br Br10 1 0.00000000 0.50000000 0.75000000 1.0
Br Br11 1 0.50000000 0.00000000 0.75000000 1.0
Br Br12 1 0.50000000 0.00000000 0.25000000 1.0
Br Br13 1 0.00000000 0.50000000 0.25000000 1.0
O O14 1 0.24098200 0.75901800 0.00000000 1.0
O O15 1 0.75901800 0.75901800 0.00000000 1.0
O O16 1 0.24098200 0.24098200 0.00000000 1.0
O O17 1 0.75901800 0.24098200 0.00000000 1.0
O O18 1 0.74098200 0.25901800 0.50000000 1.0
O O19 1 0.25901800 0.25901800 0.50000000 1.0
O O20 1 0.74098200 0.74098200 0.50000000 1.0
O O21 1 0.25901800 0.74098200 0.50000000 1.0
|
[
[
2.929084361035038,
3.3157381178620673,
-0.12312256693316456
],
[
1.7099763251825464,
1.9357017358304927,
4.868608923553537
],
[
1.993131482500925,
5.251439853692561,
5.674802382293938
],
[
4.965459546825452,
2.6257199268462803,
5.674802382636623
],
[
0,
0,
0
],
[
0.8333663109465288,
3.9385798902694207,
2.3727431781388444
],
[
3.8056943752710555,
1.3128599634231402,
2.37274317848153
],
[
1.1179301222860858,
1.2655024788225404,
-0.8957937381606291
],
[
3.8593032842392123,
1.2655024788225404,
6.60411840848771
],
[
0.7797574019783716,
3.9859373748700198,
6.604118408132664
],
[
3.521130563931498,
3.9859373748700198,
-2.8214703652189974
]
] |
[
[
5.291858407433319,
0,
-1.858632051347128
],
[
-0.6527977212157344,
5.251439853692561,
-1.8586320520324986
],
[
0,
0,
8.46275046
]
] |
[
56,
56,
29,
29,
29,
35,
35,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.790627
| 0
| 0
| 139
| 139
|
[
"Ba",
"Br",
"Cu",
"O"
] |
mp-1111295
|
mp-1111295
|
KTlF3
|
# generated using pymatgen
data_KTlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77657481
_cell_length_b 6.77657481
_cell_length_c 6.77657481
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTlF3
_chemical_formula_sum 'K2 Tl2 F6'
_cell_volume 220.04713226
_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
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.77026100 0.22973900 0.22973900 1
F F5 1 0.22973900 0.22973900 0.77026100 1
F F6 1 0.22973900 0.77026100 0.77026100 1
F F7 1 0.22973900 0.77026100 0.22973900 1
F F8 1 0.77026100 0.22973900 0.77026100 1
F F9 1 0.77026100 0.77026100 0.22973900 1
|
# generated using pymatgen
data_KTlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.58352400
_cell_length_b 9.58352400
_cell_length_c 9.58352400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTlF3
_chemical_formula_sum 'K8 Tl8 F24'
_cell_volume 880.18852981
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl10 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl12 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl13 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.22973900 0.00000000 1.0
F F17 1 0.72973900 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.77026100 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.72973900 1.0
F F20 1 0.00000000 0.50000000 0.27026100 1.0
F F21 1 0.77026100 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.72973900 0.50000000 1.0
F F23 1 0.72973900 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.27026100 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.22973900 1.0
F F26 1 0.00000000 0.00000000 0.77026100 1.0
F F27 1 0.77026100 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.22973900 0.50000000 1.0
F F29 1 0.22973900 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.77026100 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.22973900 1.0
F F32 1 0.50000000 0.50000000 0.77026100 1.0
F F33 1 0.27026100 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.72973900 0.00000000 1.0
F F35 1 0.22973900 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.27026100 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.72973900 1.0
F F38 1 0.50000000 0.00000000 0.27026100 1.0
F F39 1 0.27026100 0.50000000 0.00000000 1.0
|
[
[
1.9562286453685709,
1.383262540691487,
3.388287405000001
],
[
5.868685936105707,
4.149787622074465,
10.164862215
],
[
3.912457290737138,
2.766525081382976,
6.77657481
],
[
0,
0,
0
],
[
2.855072670885228,
4.261892751422265,
4.94513092527459
],
[
1.7976880510333189,
1.2711574113436868,
6.77657481
],
[
4.9698419105890475,
1.271157411343686,
8.608018694725407
],
[
2.855072670885228,
4.261892751422265,
8.60801869472541
],
[
4.9698419105890475,
1.271157411343686,
4.945130925274589
],
[
6.027226530440956,
4.261892751422264,
6.77657481
]
] |
[
[
5.868685936105706,
0,
3.388287404999999
],
[
1.9562286453685682,
5.533050162765953,
3.3882874050000003
],
[
0,
0,
6.776574809999999
]
] |
[
19,
19,
81,
81,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.44612
| 1.9743
| 0.054284
| 225
| 225
|
[
"F",
"K",
"Tl"
] |
mp-1102184
|
mp-1102184
|
ScGaPt
|
# generated using pymatgen
data_ScGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34670900
_cell_length_b 6.50739600
_cell_length_c 7.53189500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGaPt
_chemical_formula_sum 'Sc4 Ga4 Pt4'
_cell_volume 213.04534991
_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
Sc Sc0 1 0.25000000 0.02299500 0.31281600 1
Sc Sc1 1 0.25000000 0.52299500 0.18718400 1
Sc Sc2 1 0.75000000 0.97700500 0.68718400 1
Sc Sc3 1 0.75000000 0.47700500 0.81281600 1
Ga Ga4 1 0.25000000 0.16062500 0.93675600 1
Ga Ga5 1 0.25000000 0.66062500 0.56324400 1
Ga Ga6 1 0.75000000 0.83937500 0.06324400 1
Ga Ga7 1 0.75000000 0.33937500 0.43675600 1
Pt Pt8 1 0.25000000 0.26218600 0.61167600 1
Pt Pt9 1 0.25000000 0.76218600 0.88832400 1
Pt Pt10 1 0.75000000 0.73781400 0.38832400 1
Pt Pt11 1 0.75000000 0.23781400 0.11167600 1
|
# generated using pymatgen
data_ScGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34670900
_cell_length_b 6.50739600
_cell_length_c 7.53189500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGaPt
_chemical_formula_sum 'Sc4 Ga4 Pt4'
_cell_volume 213.04534991
_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
Sc Sc0 1 0.25000000 0.02299500 0.68718400 1.0
Sc Sc1 1 0.25000000 0.52299500 0.81281600 1.0
Sc Sc2 1 0.75000000 0.97700500 0.31281600 1.0
Sc Sc3 1 0.75000000 0.47700500 0.18718400 1.0
Ga Ga4 1 0.25000000 0.16062500 0.06324400 1.0
Ga Ga5 1 0.25000000 0.66062500 0.43675600 1.0
Ga Ga6 1 0.75000000 0.83937500 0.93675600 1.0
Ga Ga7 1 0.75000000 0.33937500 0.56324400 1.0
Pt Pt8 1 0.25000000 0.26218600 0.38832400 1.0
Pt Pt9 1 0.25000000 0.76218600 0.11167600 1.0
Pt Pt10 1 0.75000000 0.73781400 0.61167600 1.0
Pt Pt11 1 0.75000000 0.23781400 0.88832400 1.0
|
[
[
1.08667725,
0.14963757102,
2.35609726632
],
[
1.0866772499999997,
3.40333557102,
1.40985023368
],
[
3.260031749999999,
6.35775842898,
5.1757977336800005
],
[
3.2600317499999996,
3.10406042898,
6.12204476632
],
[
1.08667725,
1.0452504825,
7.05554783262
],
[
1.0866772499999997,
4.2989484825,
4.2422946673799995
],
[
3.260031749999999,
5.4621455175,
0.4763471673800005
],
[
3.2600317499999996,
2.2084475175,
3.28960033262
],
[
1.08667725,
1.7061481276559998,
4.6070794060199995
],
[
1.0866772499999997,
4.959846127656,
6.69076309398
],
[
3.260031749999999,
4.801247872344,
2.9248155939800005
],
[
3.2600317499999996,
1.547549872344,
0.8411319060200002
]
] |
[
[
4.346709,
0,
2.661591631837496e-16
],
[
-3.984630841092145e-16,
6.507396,
3.984630841092145e-16
],
[
0,
0,
7.531895
]
] |
[
21,
21,
21,
21,
31,
31,
31,
31,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.051504
| 0
| 0
| 62
| 62
|
[
"Ga",
"Pt",
"Sc"
] |
mp-1018783
|
mp-1018783
|
LiBeB
|
# generated using pymatgen
data_LiBeB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00125200
_cell_length_b 3.70561000
_cell_length_c 5.69386775
_cell_angle_alpha 81.37647449
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBeB
_chemical_formula_sum 'Li2 Be2 B2'
_cell_volume 62.60828988
_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
Li Li0 1 0.75000000 0.77347500 0.34166000 1
Li Li1 1 0.25000000 0.22652500 0.65834000 1
Be Be2 1 0.75000000 0.64741300 0.88792700 1
Be Be3 1 0.25000000 0.35258700 0.11207300 1
B B4 1 0.75000000 0.11810700 0.97363100 1
B B5 1 0.25000000 0.88189300 0.02636900 1
|
# generated using pymatgen
data_LiBeB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70561000
_cell_length_b 3.00125200
_cell_length_c 5.69386775
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.62352551
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBeB
_chemical_formula_sum 'Li2 Be2 B2'
_cell_volume 62.60828987
_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
Li Li0 1 0.77347500 0.75000000 0.65834000 1.0
Li Li1 1 0.22652500 0.25000000 0.34166000 1.0
Be Be2 1 0.64741300 0.75000000 0.11207300 1.0
Be Be3 1 0.35258700 0.25000000 0.88792700 1.0
B B4 1 0.11810700 0.75000000 0.02636900 1.0
B B5 1 0.88189300 0.25000000 0.97363100 1.0
|
[
[
0.750313,
0.8299236529250015,
1.8195041233066997
],
[
2.250939,
2.8337940511915476,
3.318739602156051
],
[
0.7503130000000002,
1.2917792341413419,
4.859833101714735
],
[
2.250939,
2.3719384699752073,
0.27841062374801606
],
[
0.7503130000000001,
3.2310069972364555,
5.053725213429022
],
[
2.250939,
0.43271070688009305,
0.08451851203372923
]
] |
[
[
3.001252,
0,
1.837736827617296e-16
],
[
-2.2433800796629107e-16,
3.6637177041165487,
-0.5556240245372494
],
[
0,
0,
5.69386775
]
] |
[
3,
3,
4,
4,
5,
5
] |
[
1,
1,
1
] | -0.122693
| 0
| 0
| 11
| 11
|
[
"Li",
"Be",
"B"
] |
mp-1025236
|
mp-1025236
|
Sc(TiGa2)2
|
# generated using pymatgen
data_Sc(TiGa2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42047453
_cell_length_b 5.42047453
_cell_length_c 5.42047453
_cell_angle_alpha 104.64946807
_cell_angle_beta 104.64946807
_cell_angle_gamma 119.61638310
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(TiGa2)2
_chemical_formula_sum 'Sc1 Ti2 Ga4'
_cell_volume 119.67305901
_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 Sc0 1 0.00000000 0.00000000 0.00000000 1
Ti Ti1 1 0.25000000 0.75000000 0.50000000 1
Ti Ti2 1 0.75000000 0.25000000 0.50000000 1
Ga Ga3 1 0.29992800 0.29992800 0.59985500 1
Ga Ga4 1 0.70007200 0.70007200 0.40014500 1
Ga Ga5 1 0.70007200 0.29992800 0.00000000 1
Ga Ga6 1 0.29992800 0.70007200 0.00000000 1
|
# generated using pymatgen
data_Sc(TiGa2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62583000
_cell_length_b 6.62583000
_cell_length_c 5.45187400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(TiGa2)2
_chemical_formula_sum 'Sc2 Ti4 Ga8'
_cell_volume 239.34611809
_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
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti2 1 0.00000000 0.50000000 0.25000000 1.0
Ti Ti3 1 0.50000000 0.00000000 0.25000000 1.0
Ti Ti4 1 0.50000000 0.00000000 0.75000000 1.0
Ti Ti5 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga6 1 0.29992750 0.29992750 0.00000000 1.0
Ga Ga7 1 0.20007250 0.20007250 0.50000000 1.0
Ga Ga8 1 0.79992750 0.20007250 0.50000000 1.0
Ga Ga9 1 0.20007250 0.79992750 0.50000000 1.0
Ga Ga10 1 0.79992750 0.79992750 0.50000000 1.0
Ga Ga11 1 0.70007250 0.70007250 0.00000000 1.0
Ga Ga12 1 0.29992750 0.70007250 0.00000000 1.0
Ga Ga13 1 0.70007250 0.29992750 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.1514201429415527,
1.0524822286032516,
1.3393734251001614
],
[
-1.0342621468033342,
3.157446685809755,
1.3393734247077984
],
[
2.7334577793200796,
1.2626713495131496,
4.049612060924821
],
[
-0.6162997831818608,
2.9472575648998562,
4.049609318883138
],
[
0.6349949634657449,
1.2626755594420636,
2.429183270003042
],
[
1.4821630326724746,
2.9472533549709423,
0.24956357980491864
]
] |
[
[
5.244261287813997,
0,
-1.3708638397036577
],
[
-3.1271032916757795,
4.209928914413006,
-1.3708638404883815
],
[
0,
0,
5.42047453
]
] |
[
21,
22,
22,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.516839
| 0
| 0.001179
| 139
| 139
|
[
"Sc",
"Ti",
"Ga"
] |
mp-1220023
|
mp-1220023
|
OsRu
|
# generated using pymatgen
data_OsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74385600
_cell_length_b 2.74385600
_cell_length_c 4.33964900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999999
_symmetry_Int_Tables_number 1
_chemical_formula_structural OsRu
_chemical_formula_sum 'Os1 Ru1'
_cell_volume 28.29488068
_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
Os Os0 1 0.66666700 0.33333300 0.50000000 1
Ru Ru1 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_OsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74385600
_cell_length_b 2.74385600
_cell_length_c 4.33964900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural OsRu
_chemical_formula_sum 'Os1 Ru1'
_cell_volume 28.29488068
_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
Os Os0 1 0.66666667 0.33333333 0.50000000 1.0
Ru Ru1 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
-2.3243333176404938e-17,
1.5841660001377544,
2.1698245000000003
],
[
1.3719280002073668,
0.7920830000688772,
5.741850044585038e-16
]
] |
[
[
2.7438560004147337,
0,
7.772711449947242e-16
],
[
-1.3719280002073666,
2.3762490002066317,
1.68012723386063e-16
],
[
0,
0,
4.339649
]
] |
[
76,
44
] |
[
1,
1,
1
] | -0.009448
| 0
| 0
| 187
| 187
|
[
"Os",
"Ru"
] |
mp-753051
|
mp-753051
|
LiCrPHO5
|
# generated using pymatgen
data_LiCrPHO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40439029
_cell_length_b 7.32638106
_cell_length_c 5.14989688
_cell_angle_alpha 108.78034672
_cell_angle_beta 97.88416654
_cell_angle_gamma 106.55802573
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCrPHO5
_chemical_formula_sum 'Li2 Cr2 P2 H2 O10'
_cell_volume 179.06236733
_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
Li Li0 1 0.39614400 0.82241600 0.74518600 1
Li Li1 1 0.60386500 0.17757700 0.25480800 1
Cr Cr2 1 0.99990700 0.49996300 0.00008600 1
Cr Cr3 1 0.00002600 0.00009100 0.99999900 1
P P4 1 0.35946800 0.23303700 0.67628400 1
P P5 1 0.64054600 0.76695700 0.32371000 1
H H6 1 0.06378400 0.34242800 0.35622500 1
H H7 1 0.93621500 0.65756300 0.64375900 1
O O8 1 0.04946800 0.72454100 0.84110900 1
O O9 1 0.20527300 0.38422500 0.72646300 1
O O10 1 0.34327100 0.65948900 0.30693800 1
O O11 1 0.24861000 0.07080300 0.36820200 1
O O12 1 0.33783200 0.11976000 0.88712600 1
O O13 1 0.66218400 0.88023400 0.11286200 1
O O14 1 0.75139800 0.92919000 0.63179700 1
O O15 1 0.65673200 0.34050800 0.69305300 1
O O16 1 0.79473300 0.61576700 0.27352800 1
O O17 1 0.95054300 0.27545100 0.15886400 1
|
# generated using pymatgen
data_LiCrPHO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14989688
_cell_length_b 5.40439029
_cell_length_c 7.32638106
_cell_angle_alpha 106.55802573
_cell_angle_beta 108.78034672
_cell_angle_gamma 97.88416654
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCrPHO5
_chemical_formula_sum 'Li2 Cr2 P2 H2 O10'
_cell_volume 179.06236747
_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
Li Li0 1 0.74518600 0.39614400 0.82241600 1.0
Li Li1 1 0.25481400 0.60385600 0.17758400 1.0
Cr Cr2 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1.0
P P4 1 0.67628400 0.35946800 0.23303700 1.0
P P5 1 0.32371600 0.64053200 0.76696300 1.0
H H6 1 0.35622500 0.06378400 0.34242800 1.0
H H7 1 0.64377500 0.93621600 0.65757200 1.0
O O8 1 0.84110900 0.04946800 0.72454100 1.0
O O9 1 0.72646300 0.20527300 0.38422500 1.0
O O10 1 0.30693800 0.34327100 0.65948900 1.0
O O11 1 0.36820200 0.24861000 0.07080300 1.0
O O12 1 0.88712600 0.33783200 0.11976000 1.0
O O13 1 0.11287400 0.66216800 0.88024000 1.0
O O14 1 0.63179800 0.75139000 0.92919700 1.0
O O15 1 0.69306200 0.65672900 0.34051100 1.0
O O16 1 0.27353700 0.79472700 0.61577500 1.0
O O17 1 0.15889100 0.95053200 0.27545900 1.0
|
[
[
3.115656634935209,
1.9857729191456666,
4.179710559590361
],
[
0.45327549590461075,
3.0270274542083127,
-0.05152428929362737
],
[
-1.3062010788214702,
5.012289072317605,
2.1227432696017345
],
[
4.8756762121177495,
0.00013033163672247297,
-1.657334441231539
],
[
2.8276361822153837,
1.8019251072828424,
0.03241989222766452
],
[
0.7412894149148495,
3.210900329847429,
4.095766003565949
],
[
1.6535023719068374,
0.3197335814117776,
1.8199115918124522
],
[
1.9153940692015234,
4.693016664389615,
2.308292007118074
],
[
4.036365911862291,
0.24797097713028035,
3.837546596747859
],
[
3.273787758308234,
1.0289833101896997,
1.2943734460490768
],
[
1.047975625346035,
1.7207335103600008,
3.7940779040477013
],
[
1.4703789296081566,
1.246221084829769,
-0.4746388074108477
],
[
3.883914365677324,
1.6934691345087107,
-1.1137354923306617
],
[
-0.3150206363213045,
3.319366328132078,
5.241928255547136
],
[
2.098578886548896,
3.766574275768951,
4.602818328070641
],
[
2.5209497188000998,
3.2920367864624267,
0.334151886722554
],
[
0.2951336656121477,
3.983802024898504,
2.83381509228537
],
[
-0.46753878452263187,
4.764839421734216,
0.29066408403200295
]
] |
[
[
4.875715063122663,
0,
-1.6579627552730196
],
[
-1.306741917315209,
5.012755258556652,
-1.5401768359478363
],
[
0,
0,
7.326381060000001
]
] |
[
3,
3,
24,
24,
15,
15,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.438735
| 3.1169
| 0
| 2
| 2
|
[
"Cr",
"H",
"Li",
"O",
"P"
] |
mp-11692
|
mp-11692
|
Ba3(SiAs2)2
|
# generated using pymatgen
data_Ba3(SiAs2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.08926046
_cell_length_b 10.08926046
_cell_length_c 7.83271010
_cell_angle_alpha 74.99037575
_cell_angle_beta 74.99037575
_cell_angle_gamma 122.66814940
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3(SiAs2)2
_chemical_formula_sum 'Ba6 Si4 As8'
_cell_volume 564.96866455
_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
Ba Ba0 1 0.94220000 0.05780000 0.75000000 1
Ba Ba1 1 0.05780000 0.94220000 0.25000000 1
Ba Ba2 1 0.56458400 0.43541600 0.25000000 1
Ba Ba3 1 0.43541600 0.56458400 0.75000000 1
Ba Ba4 1 0.81031000 0.18969000 0.25000000 1
Ba Ba5 1 0.18969000 0.81031000 0.75000000 1
Si Si6 1 0.46601600 0.82956800 0.15657100 1
Si Si7 1 0.17043200 0.53398400 0.34342900 1
Si Si8 1 0.53398400 0.17043200 0.84342900 1
Si Si9 1 0.82956800 0.46601600 0.65657100 1
As As10 1 0.44552100 0.04908000 0.20349000 1
As As11 1 0.95092000 0.55447900 0.29651000 1
As As12 1 0.18845500 0.33378400 0.25422300 1
As As13 1 0.66621600 0.81154500 0.24577700 1
As As14 1 0.81154500 0.66621600 0.74577700 1
As As15 1 0.33378400 0.18845500 0.75422300 1
As As16 1 0.04908000 0.44552100 0.70349000 1
As As17 1 0.55447900 0.95092000 0.79651000 1
|
# generated using pymatgen
data_Ba3(SiAs2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.67967200
_cell_length_b 17.70527200
_cell_length_c 7.83271010
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.67545704
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3(SiAs2)2
_chemical_formula_sum 'Ba12 Si8 As16'
_cell_volume 1129.93732915
_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
Ba Ba0 1 0.00000000 0.05780000 0.25000000 1.0
Ba Ba1 1 0.50000000 0.44220000 0.75000000 1.0
Ba Ba2 1 0.00000000 0.43541600 0.75000000 1.0
Ba Ba3 1 0.50000000 0.06458400 0.25000000 1.0
Ba Ba4 1 0.00000000 0.18969000 0.75000000 1.0
Ba Ba5 1 0.50000000 0.31031000 0.25000000 1.0
Ba Ba6 1 0.50000000 0.55780000 0.25000000 1.0
Ba Ba7 1 0.00000000 0.94220000 0.75000000 1.0
Ba Ba8 1 0.50000000 0.93541600 0.75000000 1.0
Ba Ba9 1 0.00000000 0.56458400 0.25000000 1.0
Ba Ba10 1 0.50000000 0.68969000 0.75000000 1.0
Ba Ba11 1 0.00000000 0.81031000 0.25000000 1.0
Si Si12 1 0.64779200 0.18177600 0.84342900 1.0
Si Si13 1 0.35220800 0.18177600 0.65657100 1.0
Si Si14 1 0.85220800 0.31822400 0.15657100 1.0
Si Si15 1 0.14779200 0.31822400 0.34342900 1.0
Si Si16 1 0.14779200 0.68177600 0.84342900 1.0
Si Si17 1 0.85220800 0.68177600 0.65657100 1.0
Si Si18 1 0.35220800 0.81822400 0.15657100 1.0
Si Si19 1 0.64779200 0.81822400 0.34342900 1.0
As As20 1 0.74730050 0.30177950 0.79651000 1.0
As As21 1 0.25269950 0.30177950 0.70349000 1.0
As As22 1 0.26111950 0.07266450 0.74577700 1.0
As As23 1 0.73888050 0.07266450 0.75422300 1.0
As As24 1 0.23888050 0.42733550 0.25422300 1.0
As As25 1 0.76111950 0.42733550 0.24577700 1.0
As As26 1 0.24730050 0.19822050 0.29651000 1.0
As As27 1 0.75269950 0.19822050 0.20349000 1.0
As As28 1 0.24730050 0.80177950 0.79651000 1.0
As As29 1 0.75269950 0.80177950 0.70349000 1.0
As As30 1 0.76111950 0.57266450 0.74577700 1.0
As As31 1 0.23888050 0.57266450 0.75422300 1.0
As As32 1 0.73888050 0.92733550 0.25422300 1.0
As As33 1 0.26111950 0.92733550 0.24577700 1.0
As As34 1 0.74730050 0.69822050 0.29651000 1.0
As As35 1 0.25269950 0.69822050 0.20349000 1.0
|
[
[
2.13213105336045,
0.4278155716505911,
0.39080120334301355
],
[
2.0333009212572803,
6.9738379171139915,
5.055103563250933
],
[
-0.0776733565673914,
3.2227983554639206,
7.271390849056748
],
[
4.243105331185122,
4.178855133300664,
-1.825486082462799
],
[
6.464248046947874,
1.4040196502837543,
1.4254714515702558
],
[
-2.2988160723301427,
5.997633838480831,
4.020433315023692
],
[
1.0397398313616266,
3.952364536544468,
1.5061014205367378
],
[
0.857305098037239,
6.140174881367459,
0.5126459680241258
],
[
3.1256921432561047,
3.4492889522201167,
3.9398033460572095
],
[
3.3081268765804928,
1.261478607397126,
4.933258798569822
],
[
0.7701457752422521,
4.104061424796698,
3.927605363457025
],
[
5.526676352381141,
0.36327315322856507,
4.434520732032558
],
[
1.4571174000259375,
6.006774880539455,
-1.7863321533503869
],
[
-0.4690655324240773,
2.470553508093798,
0.41494918066824005
],
[
2.7083145745917943,
1.39487860822513,
7.232236919944335
],
[
4.634497507041809,
4.931099980670786,
5.030955585925706
],
[
-1.3612443777634105,
7.038380335536019,
1.0113840345613905
],
[
3.395286199375477,
3.297592063967887,
1.5182994031369212
]
] |
[
[
7.565476340910181,
0,
-2.0285253870164666
],
[
-3.4000443662924504,
7.401653488764585,
-2.6148303063895852
],
[
0,
0,
10.089260459999998
]
] |
[
56,
56,
56,
56,
56,
56,
14,
14,
14,
14,
33,
33,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.807112
| 0.8265
| 0
| 15
| 15
|
[
"As",
"Ba",
"Si"
] |
mp-1179976
|
mp-1179976
|
Nd2Al3Ge4
|
# generated using pymatgen
data_Nd2Al3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16197814
_cell_length_b 8.16197814
_cell_length_c 8.18593900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.44441416
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Al3Ge4
_chemical_formula_sum 'Nd4 Al6 Ge8'
_cell_volume 368.80946844
_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
Nd Nd0 1 0.61496800 0.38503200 0.92023400 1
Nd Nd1 1 0.38503200 0.61496800 0.07976600 1
Nd Nd2 1 0.88503200 0.11496800 0.42023400 1
Nd Nd3 1 0.11496800 0.88503200 0.57976600 1
Al Al4 1 0.50000000 0.50000000 0.50000000 1
Al Al5 1 0.00000000 0.00000000 0.00000000 1
Al Al6 1 0.53201900 0.96798100 0.75000000 1
Al Al7 1 0.96798100 0.53201900 0.25000000 1
Al Al8 1 0.46798100 0.03201900 0.25000000 1
Al Al9 1 0.03201900 0.46798100 0.75000000 1
Ge Ge10 1 0.70126600 0.79873400 0.75000000 1
Ge Ge11 1 0.79873400 0.70126600 0.25000000 1
Ge Ge12 1 0.29873400 0.20126600 0.25000000 1
Ge Ge13 1 0.20126600 0.29873400 0.75000000 1
Ge Ge14 1 0.68507400 0.31492600 0.55221200 1
Ge Ge15 1 0.31492600 0.68507400 0.44778800 1
Ge Ge16 1 0.81492600 0.18507400 0.05221200 1
Ge Ge17 1 0.18507400 0.81492600 0.94778800 1
|
# generated using pymatgen
data_Nd2Al3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92380200
_cell_length_b 15.21118399
_cell_length_c 8.18593900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Al3Ge4
_chemical_formula_sum 'Nd8 Al12 Ge16'
_cell_volume 737.61893636
_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
Nd Nd0 1 0.00000000 0.38503200 0.07976600 1.0
Nd Nd1 1 0.50000000 0.11496800 0.92023400 1.0
Nd Nd2 1 0.00000000 0.11496800 0.57976600 1.0
Nd Nd3 1 0.50000000 0.38503200 0.42023400 1.0
Nd Nd4 1 0.50000000 0.88503200 0.07976600 1.0
Nd Nd5 1 0.00000000 0.61496800 0.92023400 1.0
Nd Nd6 1 0.50000000 0.61496800 0.57976600 1.0
Nd Nd7 1 0.00000000 0.88503200 0.42023400 1.0
Al Al8 1 0.50000000 0.00000000 0.50000000 1.0
Al Al9 1 0.00000000 0.00000000 0.00000000 1.0
Al Al10 1 0.25000000 0.21798100 0.25000000 1.0
Al Al11 1 0.75000000 0.28201900 0.75000000 1.0
Al Al12 1 0.25000000 0.28201900 0.75000000 1.0
Al Al13 1 0.75000000 0.21798100 0.25000000 1.0
Al Al14 1 0.00000000 0.50000000 0.50000000 1.0
Al Al15 1 0.50000000 0.50000000 0.00000000 1.0
Al Al16 1 0.75000000 0.71798100 0.25000000 1.0
Al Al17 1 0.25000000 0.78201900 0.75000000 1.0
Al Al18 1 0.75000000 0.78201900 0.75000000 1.0
Al Al19 1 0.25000000 0.71798100 0.25000000 1.0
Ge Ge20 1 0.25000000 0.04873400 0.25000000 1.0
Ge Ge21 1 0.75000000 0.45126600 0.75000000 1.0
Ge Ge22 1 0.25000000 0.45126600 0.75000000 1.0
Ge Ge23 1 0.75000000 0.04873400 0.25000000 1.0
Ge Ge24 1 0.00000000 0.31492600 0.44778800 1.0
Ge Ge25 1 0.50000000 0.18507400 0.55221200 1.0
Ge Ge26 1 0.00000000 0.18507400 0.94778800 1.0
Ge Ge27 1 0.50000000 0.31492600 0.05221200 1.0
Ge Ge28 1 0.75000000 0.54873400 0.25000000 1.0
Ge Ge29 1 0.25000000 0.95126600 0.75000000 1.0
Ge Ge30 1 0.75000000 0.95126600 0.75000000 1.0
Ge Ge31 1 0.25000000 0.54873400 0.25000000 1.0
Ge Ge32 1 0.50000000 0.81492600 0.44778800 1.0
Ge Ge33 1 0.00000000 0.68507400 0.55221200 1.0
Ge Ge34 1 0.50000000 0.68507400 0.94778800 1.0
Ge Ge35 1 0.00000000 0.81492600 0.05221200 1.0
|
[
[
-1.7344906210839953e-15,
5.856792595846076,
0.6529596102740001
],
[
2.9619009989714815,
1.7487994015022952,
7.532979389726001
],
[
-7.080000330913492e-16,
1.7487994015022954,
4.745929110274
],
[
2.961900998971481,
5.856792595846076,
3.4400098897260016
],
[
2.9619009989714824,
2.705179176755459e-18,
4.0929695
],
[
0,
0,
0
],
[
1.4809504994857403,
3.315749098347991,
2.0464847500000007
],
[
-1.4809504994857428,
4.289842899000381,
6.13945425
],
[
1.48095049948574,
4.289842899000381,
6.139454250000001
],
[
4.442851498457222,
3.3157490983479905,
2.0464847500000007
],
[
1.4809504994857403,
0.741301840797552,
2.0464847500000003
],
[
-1.4809504994857434,
6.86429015655082,
6.13945425
],
[
1.480950499485739,
6.864290156550821,
6.139454250000001
],
[
4.442851498457224,
0.7413018407975511,
2.0464847500000003
],
[
-1.7847748852705157e-15,
4.790397330713867,
3.665565252932
],
[
2.9619009989714815,
2.8151946666345053,
4.5203737470680005
],
[
-6.577157689048287e-16,
2.8151946666345045,
7.7585347529319995
],
[
2.961900998971481,
4.790397330713867,
0.42740424706800195
]
] |
[
[
5.923801997942965,
0,
1.6780765320655341e-15
],
[
-2.961900998971484,
7.605591997348371,
4.997770201930834e-16
],
[
0,
0,
8.185939
]
] |
[
60,
60,
60,
60,
13,
13,
13,
13,
13,
13,
32,
32,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.461444
| 0
| 0.019125
| 64
| 64
|
[
"Al",
"Ge",
"Nd"
] |
mp-1222493
|
mp-1222493
|
Li5(YSb2)2
|
# generated using pymatgen
data_Li5(YSb2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41498182
_cell_length_b 8.41498182
_cell_length_c 7.84823725
_cell_angle_alpha 62.71785322
_cell_angle_beta 62.71785322
_cell_angle_gamma 30.92111016
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5(YSb2)2
_chemical_formula_sum 'Li5 Y2 Sb4'
_cell_volume 251.21267843
_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 Li0 1 0.75920700 0.75920700 0.22344100 1
Li Li1 1 0.25723200 0.25723200 0.76262200 1
Li Li2 1 0.82675400 0.82675400 0.50801100 1
Li Li3 1 0.67253000 0.67253000 0.99275800 1
Li Li4 1 0.17539700 0.17539700 0.49160100 1
Y Y5 1 0.49692000 0.49692000 0.50235500 1
Y Y6 1 0.99890600 0.99890600 0.00082800 1
Sb Sb7 1 0.62289600 0.62289600 0.71037000 1
Sb Sb8 1 0.12112500 0.12112500 0.21358500 1
Sb Sb9 1 0.37337900 0.37337900 0.28425700 1
Sb Sb10 1 0.87256300 0.87256300 0.80032200 1
|
# generated using pymatgen
data_Li5(YSb2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.22095800
_cell_length_b 4.48644600
_cell_length_c 7.84823725
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.39724770
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5(YSb2)2
_chemical_formula_sum 'Li10 Y4 Sb8'
_cell_volume 502.42535685
_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
Li Li0 1 0.25920700 0.50000000 0.77655900 1.0
Li Li1 1 0.25723200 0.00000000 0.23737800 1.0
Li Li2 1 0.32675400 0.50000000 0.49198900 1.0
Li Li3 1 0.17253000 0.50000000 0.00724200 1.0
Li Li4 1 0.17539700 0.00000000 0.50839900 1.0
Li Li5 1 0.75920700 0.00000000 0.77655900 1.0
Li Li6 1 0.75723200 0.50000000 0.23737800 1.0
Li Li7 1 0.82675400 0.00000000 0.49198900 1.0
Li Li8 1 0.67253000 0.00000000 0.00724200 1.0
Li Li9 1 0.67539700 0.50000000 0.50839900 1.0
Y Y10 1 0.49692000 0.00000000 0.49764500 1.0
Y Y11 1 0.49890600 0.50000000 0.99917200 1.0
Y Y12 1 0.99692000 0.50000000 0.49764500 1.0
Y Y13 1 0.99890600 0.00000000 0.99917200 1.0
Sb Sb14 1 0.12289600 0.50000000 0.28963000 1.0
Sb Sb15 1 0.12112500 0.00000000 0.78641500 1.0
Sb Sb16 1 0.37337900 0.00000000 0.71574300 1.0
Sb Sb17 1 0.37256300 0.50000000 0.19967800 1.0
Sb Sb18 1 0.62289600 0.00000000 0.28963000 1.0
Sb Sb19 1 0.62112500 0.50000000 0.78641500 1.0
Sb Sb20 1 0.87337900 0.50000000 0.71574300 1.0
Sb Sb21 1 0.87256300 0.00000000 0.19967800 1.0
|
[
[
0.8188925447324704,
1.5426076167292038,
2.960744779793366
],
[
2.4530055491486746,
5.265043147342067,
0.45397592196943853
],
[
0.243669509764365,
3.5072419027046045,
0.8809986532058892
],
[
0.42823332506621603,
6.853872173723047,
1.5482978687241205
],
[
3.0765302716277882,
3.3939493960002562,
2.7083590874130277
],
[
1.6755324717484397,
3.4681936139831055,
-2.357014811979241
],
[
0.003906717810248568,
0.005716404360219218,
0.014124923272565771
],
[
0.9238276915866588,
4.904302132088221,
3.3401427731734237
],
[
3.5878297390468665,
1.474563074006592,
4.556986527984886
],
[
2.42674050639467,
1.9624733746653176,
0.35901341592980346
],
[
-0.24525841403399953,
5.525319046352056,
-0.8867434118462899
]
] |
[
[
4.324100377571343,
0,
-1.1959739272478471
],
[
-0.9949855106451638,
6.903870000264964,
-3.597417238149505
],
[
0,
0,
8.41498182
]
] |
[
3,
3,
3,
3,
3,
39,
39,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.849493
| 0
| 0.037078
| 8
| 8
|
[
"Li",
"Sb",
"Y"
] |
mp-752644
|
mp-752644
|
Li3Fe2(SiO4)2
|
# generated using pymatgen
data_Li3Fe2(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03503900
_cell_length_b 5.52854047
_cell_length_c 6.22656155
_cell_angle_alpha 89.42983268
_cell_angle_beta 89.79101671
_cell_angle_gamma 89.17834280
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Fe2(SiO4)2
_chemical_formula_sum 'Li3 Fe2 Si2 O8'
_cell_volume 173.29769522
_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 Li0 1 0.50437000 0.66334100 0.24494100 1
Li Li1 1 0.50408200 0.66997600 0.75550800 1
Li Li2 1 0.00489800 0.33535900 0.75339400 1
Fe Fe3 1 0.01259100 0.83499200 0.00578800 1
Fe Fe4 1 0.49821500 0.16535700 0.49353700 1
Si Si5 1 0.48878600 0.16459000 0.99612800 1
Si Si6 1 0.00829500 0.83219500 0.50351100 1
O O7 1 0.60121200 0.88091900 0.99897600 1
O O8 1 0.16856100 0.16539800 0.98006500 1
O O9 1 0.57759500 0.30695900 0.21982300 1
O O10 1 0.11939000 0.70386200 0.28835800 1
O O11 1 0.12872700 0.10973800 0.52037300 1
O O12 1 0.67499600 0.85128900 0.50078700 1
O O13 1 0.10040800 0.67655800 0.71782800 1
O O14 1 0.60195300 0.30853000 0.77144000 1
|
# generated using pymatgen
data_Li3Fe2(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03503900
_cell_length_b 5.52854047
_cell_length_c 6.22656155
_cell_angle_alpha 89.42983268
_cell_angle_beta 89.79101671
_cell_angle_gamma 89.17834280
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Fe2(SiO4)2
_chemical_formula_sum 'Li3 Fe2 Si2 O8'
_cell_volume 173.29769512
_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 Li0 1 0.50437000 0.66334100 0.24494100 1.0
Li Li1 1 0.50408200 0.66997600 0.75550800 1.0
Li Li2 1 0.00489800 0.33535900 0.75339400 1.0
Fe Fe3 1 0.01259100 0.83499200 0.00578800 1.0
Fe Fe4 1 0.49821500 0.16535700 0.49353700 1.0
Si Si5 1 0.48878600 0.16459000 0.99612800 1.0
Si Si6 1 0.00829500 0.83219500 0.50351100 1.0
O O7 1 0.60121200 0.88091900 0.99897600 1.0
O O8 1 0.16856100 0.16539800 0.98006500 1.0
O O9 1 0.57759500 0.30695900 0.21982300 1.0
O O10 1 0.11939000 0.70386200 0.28835800 1.0
O O11 1 0.12872700 0.10973800 0.52037300 1.0
O O12 1 0.67499600 0.85128900 0.50078700 1.0
O O13 1 0.10040800 0.67655800 0.71782800 1.0
O O14 1 0.60195300 0.30853000 0.77144000 1.0
|
[
[
2.591962641842226,
3.666750773958721,
1.5708968294626402
],
[
2.5910372551343817,
3.7034270707430545,
4.750333417362361
],
[
0.05118160010617585,
1.853764312478835,
4.709593920112594
],
[
0.12942680570406076,
4.615586195108309,
0.08220785741846795
],
[
2.5215916774054805,
0.9140440704396265,
3.091285378584226
],
[
2.474055956223746,
0.9098043236975641,
6.220483814336726
],
[
0.10757523567328356,
4.600125215137581,
3.1810779781251517
],
[
3.096768683193465,
4.8694569234299445,
6.279690776577347
],
[
0.8617852141778691,
0.9142707061846389,
6.114630078071865
],
[
2.932468281063024,
1.696777601299475,
1.3962363918157359
],
[
0.6567906166944573,
3.8907387501453004,
1.836394569202947
],
[
0.6568192197326369,
0.6065988630774853,
3.2485358465591596
],
[
3.465928393259982,
4.705671139900211,
3.17741124573747
],
[
0.5590569456280895,
3.7398103993692002,
4.508665217632753
],
[
3.055235179671477,
1.705461619724221,
4.831447357823472
]
] |
[
[
5.035005507295271,
0,
0.018364994617422845
],
[
0.07907986107855645,
5.527701097864781,
0.055015240289535694
],
[
0,
0,
6.22656155
]
] |
[
3,
3,
3,
26,
26,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.492767
| 1.141
| 0.063599
| 1
| 1
|
[
"Fe",
"Li",
"O",
"Si"
] |
mp-1189371
|
mp-1189371
|
V2B2Ir
|
# generated using pymatgen
data_V2B2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07241900
_cell_length_b 7.21260400
_cell_length_c 9.29341300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2B2Ir
_chemical_formula_sum 'V8 B8 Ir4'
_cell_volume 205.94334774
_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
V V0 1 0.50000000 0.81275900 0.13304200 1
V V1 1 0.50000000 0.18724100 0.86695800 1
V V2 1 0.00000000 0.68724100 0.63304200 1
V V3 1 0.00000000 0.31275900 0.36695800 1
V V4 1 0.50000000 0.57418500 0.86084800 1
V V5 1 0.50000000 0.42581500 0.13915200 1
V V6 1 0.00000000 0.92581500 0.36084800 1
V V7 1 0.00000000 0.07418500 0.63915200 1
B B8 1 0.50000000 0.11360300 0.45999300 1
B B9 1 0.50000000 0.88639700 0.54000700 1
B B10 1 0.00000000 0.38639700 0.95999300 1
B B11 1 0.00000000 0.61360300 0.04000700 1
B B12 1 0.50000000 0.12229800 0.26860900 1
B B13 1 0.50000000 0.87770200 0.73139100 1
B B14 1 0.00000000 0.37770200 0.76860900 1
B B15 1 0.00000000 0.62229800 0.23139100 1
Ir Ir16 1 0.50000000 0.62669800 0.39565100 1
Ir Ir17 1 0.50000000 0.37330200 0.60434900 1
Ir Ir18 1 0.00000000 0.87330200 0.89565100 1
Ir Ir19 1 0.00000000 0.12669800 0.10434900 1
|
# generated using pymatgen
data_V2B2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07241900
_cell_length_b 7.21260400
_cell_length_c 9.29341300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2B2Ir
_chemical_formula_sum 'V8 B8 Ir4'
_cell_volume 205.94334774
_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
V V0 1 0.50000000 0.81275900 0.13304200 1.0
V V1 1 0.50000000 0.18724100 0.86695800 1.0
V V2 1 0.00000000 0.68724100 0.63304200 1.0
V V3 1 0.00000000 0.31275900 0.36695800 1.0
V V4 1 0.50000000 0.57418500 0.86084800 1.0
V V5 1 0.50000000 0.42581500 0.13915200 1.0
V V6 1 0.00000000 0.92581500 0.36084800 1.0
V V7 1 0.00000000 0.07418500 0.63915200 1.0
B B8 1 0.50000000 0.11360300 0.45999300 1.0
B B9 1 0.50000000 0.88639700 0.54000700 1.0
B B10 1 0.00000000 0.38639700 0.95999300 1.0
B B11 1 0.00000000 0.61360300 0.04000700 1.0
B B12 1 0.50000000 0.12229800 0.26860900 1.0
B B13 1 0.50000000 0.87770200 0.73139100 1.0
B B14 1 0.00000000 0.37770200 0.76860900 1.0
B B15 1 0.00000000 0.62229800 0.23139100 1.0
Ir Ir16 1 0.50000000 0.62669800 0.39565100 1.0
Ir Ir17 1 0.50000000 0.37330200 0.60434900 1.0
Ir Ir18 1 0.00000000 0.87330200 0.89565100 1.0
Ir Ir19 1 0.00000000 0.12669800 0.10434900 1.0
|
[
[
1.5362094999999996,
5.862108814436,
1.2364142523460002
],
[
1.5362095,
1.350495185564,
8.056998747654
],
[
-3.0351629036617807e-16,
4.956797185564,
5.883120752346
],
[
-1.3812832973969172e-16,
2.255806814436,
3.410292247654
],
[
1.5362094999999998,
4.14136902774,
8.000215994224
],
[
1.5362094999999998,
3.07123497226,
1.293197005776
],
[
-4.0888121396331586e-16,
6.67753697226,
3.3535094942240002
],
[
-3.276340614255395e-17,
0.53506702774,
5.939903505776
],
[
1.5362095,
0.819373452212,
4.2749049261089995
],
[
1.5362094999999996,
6.393230547788,
5.018508073891001
],
[
-1.7065015627504776e-16,
2.786928547788,
8.921611426109
],
[
-2.7099446383082203e-16,
4.425675452212,
0.37180157389100027
],
[
1.5362095,
0.882087043992,
2.4962943725169997
],
[
1.5362094999999996,
6.330516956008,
6.797118627483
],
[
-1.6681005630322721e-16,
2.724214956008,
7.143000872517
],
[
-2.7483456380264255e-16,
4.488389043992,
2.1504121274830004
],
[
1.5362094999999998,
4.520124501592,
3.676948146863
],
[
1.5362094999999998,
2.6924794984080003,
5.616464853137
],
[
-3.856891300276963e-16,
6.298781498408,
8.323654646863
],
[
-5.595549007817349e-17,
0.913822501592,
0.969758353137
]
] |
[
[
3.072419,
0,
1.8813140469947558e-16
],
[
-4.416446201058698e-16,
7.212604,
4.416446201058698e-16
],
[
0,
0,
9.293413
]
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
5,
5,
5,
5,
5,
5,
5,
5,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.698344
| 0
| 0.04873
| 58
| 58
|
[
"B",
"Ir",
"V"
] |
mp-977388
|
mp-977388
|
HoMgSn
|
# generated using pymatgen
data_HoMgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52724652
_cell_length_b 8.52724652
_cell_length_c 8.52724652
_cell_angle_alpha 150.18189023
_cell_angle_beta 150.18189023
_cell_angle_gamma 42.67447342
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoMgSn
_chemical_formula_sum 'Ho2 Mg2 Sn2'
_cell_volume 152.92516957
_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
Ho Ho0 1 0.66763100 0.66763100 0.00000000 1
Ho Ho1 1 0.33236900 0.33236900 0.00000000 1
Mg Mg2 1 0.00000000 0.50000000 0.50000000 1
Mg Mg3 1 0.50000000 0.00000000 0.50000000 1
Sn Sn4 1 0.13582500 0.13582500 0.00000000 1
Sn Sn5 1 0.86417500 0.86417500 0.00000000 1
|
# generated using pymatgen
data_HoMgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38787400
_cell_length_b 4.38787400
_cell_length_c 15.88549201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoMgSn
_chemical_formula_sum 'Ho4 Mg4 Sn4'
_cell_volume 305.85033956
_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
Ho Ho0 1 0.50000000 0.50000000 0.83236900 1.0
Ho Ho1 1 0.00000000 0.00000000 0.66763100 1.0
Ho Ho2 1 0.00000000 0.00000000 0.33236900 1.0
Ho Ho3 1 0.50000000 0.50000000 0.16763100 1.0
Mg Mg4 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg6 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg7 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn8 1 0.00000000 0.00000000 0.86417500 1.0
Sn Sn9 1 0.50000000 0.50000000 0.63582500 1.0
Sn Sn10 1 0.50000000 0.50000000 0.36417500 1.0
Sn Sn11 1 0.00000000 0.00000000 0.13582500 1.0
|
[
[
2.6301859385712882,
2.8237392811029616,
1.351435825450887
],
[
1.30939436637454,
1.4057516818735352,
4.91793786159595
],
[
-0.15028890410795023,
2.114745481488248,
7.96277831177062
],
[
1.8195012483649635,
4.229490962976496,
6.833841895294038
],
[
0.5350934949192672,
0.5744706100462824,
2.0097509396221365
],
[
3.404486810026561,
3.655020352930214,
4.259622747424699
]
] |
[
[
4.240158113161728,
0,
-1.1289364164944056
],
[
-0.3005778082159005,
4.229490962976496,
-1.1289364164587594
],
[
0,
0,
8.52724652
]
] |
[
67,
67,
12,
12,
50,
50
] |
[
1,
1,
1
] | -0.547755
| 0
| 0
| 139
| 139
|
[
"Ho",
"Mg",
"Sn"
] |
mp-608031
|
mp-608031
|
NaNpCO5
|
# generated using pymatgen
data_NaNpCO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39335000
_cell_length_b 4.92678500
_cell_length_c 11.03618900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNpCO5
_chemical_formula_sum 'Na2 Np2 C2 O10'
_cell_volume 238.87931387
_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
Na Na0 1 0.23956700 0.50000000 0.75192300 1
Na Na1 1 0.76043300 0.00000000 0.25192300 1
Np Np2 1 0.72006000 0.50000000 0.49735300 1
Np Np3 1 0.27994000 0.00000000 0.99735300 1
C C4 1 0.90012900 0.50000000 0.00186600 1
C C5 1 0.09987100 0.00000000 0.50186600 1
O O6 1 0.77243100 0.26640700 0.01171100 1
O O7 1 0.22756900 0.23359300 0.51171100 1
O O8 1 0.28021800 0.00000000 0.82957500 1
O O9 1 0.71978200 0.50000000 0.32957500 1
O O10 1 0.72833900 0.50000000 0.66591800 1
O O11 1 0.80524400 0.00000000 0.48014900 1
O O12 1 0.22756900 0.76640700 0.51171100 1
O O13 1 0.19475600 0.50000000 0.98014900 1
O O14 1 0.27166100 0.00000000 0.16591800 1
O O15 1 0.77243100 0.73359300 0.01171100 1
|
# generated using pymatgen
data_NaNpCO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39335000
_cell_length_b 4.92678500
_cell_length_c 11.03618900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNpCO5
_chemical_formula_sum 'Na2 Np2 C2 O10'
_cell_volume 238.87931387
_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
Na Na0 1 0.23956700 0.50000000 0.24807700 1.0
Na Na1 1 0.76043300 0.00000000 0.74807700 1.0
Np Np2 1 0.72006000 0.50000000 0.50264700 1.0
Np Np3 1 0.27994000 0.00000000 0.00264700 1.0
C C4 1 0.90012900 0.50000000 0.99813400 1.0
C C5 1 0.09987100 0.00000000 0.49813400 1.0
O O6 1 0.77243100 0.26640700 0.98828900 1.0
O O7 1 0.22756900 0.23359300 0.48828900 1.0
O O8 1 0.28021800 0.00000000 0.17042500 1.0
O O9 1 0.71978200 0.50000000 0.67042500 1.0
O O10 1 0.72833900 0.50000000 0.33408200 1.0
O O11 1 0.80524400 0.00000000 0.51985100 1.0
O O12 1 0.22756900 0.76640700 0.48828900 1.0
O O13 1 0.19475600 0.50000000 0.01985100 1.0
O O14 1 0.27166100 0.00000000 0.83408200 1.0
O O15 1 0.77243100 0.73359300 0.98828900 1.0
|
[
[
1.0525016794499997,
2.4633925,
8.298364341447
],
[
3.34084832055,
0,
2.780269841447
],
[
3.163475601,
2.4633925,
5.488881707717001
],
[
1.229874399,
0,
11.006976207717
],
[
3.95458174215,
2.4633925,
0.020593528674000394
],
[
0.43876825785,
0,
5.538688028674001
],
[
3.3935597338499996,
1.312530011495,
0.1292448093790003
],
[
0.9997902661499999,
1.1508624885049998,
5.647339309379
],
[
1.2310957503,
0,
9.155346489674999
],
[
3.1622542497,
2.4633925,
3.6372519896750006
],
[
3.19984814565,
2.4633925,
7.349196906502001
],
[
3.5377187273999997,
0,
5.299015112161
],
[
0.9997902661499998,
3.7759225114949997,
5.647339309379
],
[
0.8556312725999999,
2.4633925,
10.817109612161001
],
[
1.19350185435,
0,
1.8311024065020003
],
[
3.3935597338499996,
3.614254988505,
0.12924480937900043
]
] |
[
[
4.39335,
0,
2.690151007517012e-16
],
[
-3.0167857401685963e-16,
4.926785,
3.0167857401685963e-16
],
[
0,
0,
11.036189
]
] |
[
11,
11,
93,
93,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.650621
| 0.0403
| 0
| 31
| 31
|
[
"C",
"Na",
"Np",
"O"
] |
mp-1208858
|
mp-1208858
|
Sr2DyBiO6
|
# generated using pymatgen
data_Sr2DyBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93815296
_cell_length_b 6.10078800
_cell_length_c 8.48832362
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.94245078
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2DyBiO6
_chemical_formula_sum 'Sr4 Dy2 Bi2 O12'
_cell_volume 307.50984472
_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
Sr Sr0 1 0.01263800 0.45322900 0.25210600 1
Sr Sr1 1 0.98736200 0.54677100 0.74789400 1
Sr Sr2 1 0.48736200 0.95322900 0.24789400 1
Sr Sr3 1 0.51263800 0.04677100 0.75210600 1
Dy Dy4 1 0.00000000 0.00000000 0.50000000 1
Dy Dy5 1 0.50000000 0.50000000 0.00000000 1
Bi Bi6 1 0.00000000 0.00000000 0.00000000 1
Bi Bi7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.90742300 0.03548100 0.24322200 1
O O9 1 0.09257700 0.96451900 0.75677800 1
O O10 1 0.59257700 0.53548100 0.25677800 1
O O11 1 0.40742300 0.46451900 0.74322200 1
O O12 1 0.19915100 0.71441600 0.05173400 1
O O13 1 0.80084900 0.28558400 0.94826600 1
O O14 1 0.30084900 0.21441600 0.44826600 1
O O15 1 0.69915100 0.78558400 0.55173400 1
O O16 1 0.28934700 0.20014200 0.04611900 1
O O17 1 0.71065300 0.79985800 0.95388100 1
O O18 1 0.21065300 0.70014200 0.45388100 1
O O19 1 0.78934700 0.29985800 0.54611900 1
|
# generated using pymatgen
data_Sr2DyBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93815296
_cell_length_b 6.10078800
_cell_length_c 10.36409930
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.01400960
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2DyBiO6
_chemical_formula_sum 'Sr4 Dy2 Bi2 O12'
_cell_volume 307.50984457
_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
Sr Sr0 1 0.23946800 0.45322900 0.25210600 1.0
Sr Sr1 1 0.76053200 0.54677100 0.74789400 1.0
Sr Sr2 1 0.76053200 0.95322900 0.24789400 1.0
Sr Sr3 1 0.23946800 0.04677100 0.75210600 1.0
Dy Dy4 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy5 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi6 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.33579900 0.03548100 0.24322200 1.0
O O9 1 0.66420100 0.96451900 0.75677800 1.0
O O10 1 0.66420100 0.53548100 0.25677800 1.0
O O11 1 0.33579900 0.46451900 0.74322200 1.0
O O12 1 0.85258300 0.71441600 0.05173400 1.0
O O13 1 0.14741700 0.28558400 0.94826600 1.0
O O14 1 0.14741700 0.21441600 0.44826600 1.0
O O15 1 0.85258300 0.78558400 0.55173400 1.0
O O16 1 0.75677200 0.20014200 0.04611900 1.0
O O17 1 0.24322800 0.79985800 0.95388100 1.0
O O18 1 0.24322800 0.70014200 0.45388100 1.0
O O19 1 0.75677200 0.29985800 0.54611900 1.0
|
[
[
0.0750463392526023,
2.765054044452,
2.140032692866119
],
[
5.863103625346422,
3.3357339555479997,
6.354255345744324
],
[
2.8940286430469095,
5.815448044451999,
2.107111326439103
],
[
3.0441213215521152,
0.28533995554799996,
6.387176712171341
],
[
0,
0,
4.24416181
],
[
2.9690749822995124,
3.050394,
0.002982209305221946
],
[
0,
0,
0
],
[
2.9690749822995124,
3.050394,
4.247144019305222
],
[
5.38841385532634,
0.21646205902799998,
2.0699592981323844
],
[
0.5497361092726836,
5.8843259409719995,
6.4243287404780585
],
[
3.5188110915721964,
3.2668560590279996,
2.1831491397832807
],
[
2.4193388730268284,
2.833931940972,
6.311138898827163
],
[
1.1825885035998602,
4.358500559808,
0.44032275408776866
],
[
4.755561460999164,
1.7422874401919999,
8.053965284522675
],
[
1.786486478699652,
1.308106559808,
3.806821265217453
],
[
4.151663485899372,
4.792681440191999,
4.687466773392989
],
[
1.7181858778068342,
1.2210239118959998,
0.39319878366245603
],
[
4.21996408679219,
4.879764088103999,
8.101089254947986
],
[
1.2508891044926782,
4.271417911896,
3.8539452356427653
],
[
4.687260860106346,
1.829370088104,
4.640342802967678
]
] |
[
[
5.938149964599025,
0,
0.005964418610443518
],
[
-3.735655248238291e-16,
6.100788,
3.735655248238291e-16
],
[
0,
0,
8.48832362
]
] |
[
38,
38,
38,
38,
66,
66,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.857855
| 1.8842
| 0
| 14
| 14
|
[
"Bi",
"Dy",
"O",
"Sr"
] |
mp-642660
|
mp-642660
|
Mg2CoH5
|
# generated using pymatgen
data_Mg2CoH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45143500
_cell_length_b 4.45143500
_cell_length_c 6.54665200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2CoH5
_chemical_formula_sum 'Mg4 Co2 H10'
_cell_volume 129.72370028
_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
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.50000000 0.50000000 0.00000000 1
Mg Mg2 1 0.00000000 0.00000000 0.50000000 1
Mg Mg3 1 0.50000000 0.50000000 0.50000000 1
Co Co4 1 0.00000000 0.50000000 0.74314400 1
Co Co5 1 0.50000000 0.00000000 0.25685600 1
H H6 1 0.00000000 0.50000000 0.50373600 1
H H7 1 0.50000000 0.00000000 0.49626400 1
H H8 1 0.24103100 0.74103100 0.77401800 1
H H9 1 0.75896900 0.74103100 0.77401800 1
H H10 1 0.24103100 0.25896900 0.77401800 1
H H11 1 0.75896900 0.25896900 0.77401800 1
H H12 1 0.25896900 0.75896900 0.22598200 1
H H13 1 0.74103100 0.75896900 0.22598200 1
H H14 1 0.25896900 0.24103100 0.22598200 1
H H15 1 0.74103100 0.24103100 0.22598200 1
|
# generated using pymatgen
data_Mg2CoH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45143500
_cell_length_b 4.45143500
_cell_length_c 6.54665200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2CoH5
_chemical_formula_sum 'Mg4 Co2 H10'
_cell_volume 129.72370028
_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
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg2 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.50000000 0.50000000 1.0
Co Co4 1 0.00000000 0.50000000 0.74314400 1.0
Co Co5 1 0.50000000 0.00000000 0.25685600 1.0
H H6 1 0.00000000 0.50000000 0.50373600 1.0
H H7 1 0.50000000 0.00000000 0.49626400 1.0
H H8 1 0.24103100 0.74103100 0.77401800 1.0
H H9 1 0.75896900 0.74103100 0.77401800 1.0
H H10 1 0.24103100 0.25896900 0.77401800 1.0
H H11 1 0.75896900 0.25896900 0.77401800 1.0
H H12 1 0.25896900 0.75896900 0.22598200 1.0
H H13 1 0.74103100 0.75896900 0.22598200 1.0
H H14 1 0.25896900 0.24103100 0.22598200 1.0
H H15 1 0.74103100 0.24103100 0.22598200 1.0
|
[
[
0,
0,
0
],
[
2.2257175,
2.2257175,
2.7257178121812493e-16
],
[
0,
0,
3.273326
],
[
2.2257175,
2.2257175,
3.2733260000000004
],
[
-1.3628589060906246e-16,
2.2257175,
4.865105153888
],
[
2.2257175,
0,
1.681546846112
],
[
-1.3628589060906246e-16,
2.2257175,
3.297784291872
],
[
2.2257175,
0,
3.248867708128
],
[
1.0729338294849997,
3.298651329485,
5.067226487736
],
[
3.378501170515,
3.298651329485,
5.067226487736
],
[
1.072933829485,
1.152783670515,
5.067226487736
],
[
3.378501170515,
1.152783670515,
5.067226487736
],
[
1.1527836705149999,
3.378501170515,
1.479425512264
],
[
3.298651329485,
3.378501170515,
1.4794255122640003
],
[
1.152783670515,
1.072933829485,
1.479425512264
],
[
3.298651329485,
1.072933829485,
1.479425512264
]
] |
[
[
4.451435,
0,
2.7257178121812493e-16
],
[
-2.7257178121812493e-16,
4.451435,
2.7257178121812493e-16
],
[
0,
0,
6.546652
]
] |
[
12,
12,
12,
12,
27,
27,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.366329
| 0.2122
| 0
| 129
| 129
|
[
"Co",
"H",
"Mg"
] |
mp-753224
|
mp-753224
|
Li3Co2(GeO4)2
|
# generated using pymatgen
data_Li3Co2(GeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14920700
_cell_length_b 5.56039653
_cell_length_c 6.53028070
_cell_angle_alpha 89.76626784
_cell_angle_beta 89.30961199
_cell_angle_gamma 89.87359752
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Co2(GeO4)2
_chemical_formula_sum 'Li3 Co2 Ge2 O8'
_cell_volume 186.95703483
_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 Li0 1 0.50111900 0.16921200 0.99999300 1
Li Li1 1 0.00323100 0.33672900 0.25504400 1
Li Li2 1 0.99498900 0.82997300 0.50649600 1
Co Co3 1 0.99388600 0.83008700 0.99176000 1
Co Co4 1 0.50500400 0.16799500 0.50014000 1
Ge Ge5 1 0.99262300 0.32472600 0.75197400 1
Ge Ge6 1 0.49888300 0.67636100 0.25774200 1
O O7 1 0.65752800 0.27689300 0.74919600 1
O O8 1 0.60807000 0.83859100 0.46905200 1
O O9 1 0.60416100 0.37226400 0.26333200 1
O O10 1 0.62843600 0.83276500 0.03796200 1
O O11 1 0.14534200 0.68587200 0.23937600 1
O O12 1 0.10588800 0.16818700 0.98177200 1
O O13 1 0.06837800 0.63904200 0.76222000 1
O O14 1 0.12218500 0.18747900 0.52670900 1
|
# generated using pymatgen
data_Li3Co2(GeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14920700
_cell_length_b 5.56039653
_cell_length_c 6.53028070
_cell_angle_alpha 89.76626784
_cell_angle_beta 89.30961199
_cell_angle_gamma 89.87359752
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Co2(GeO4)2
_chemical_formula_sum 'Li3 Co2 Ge2 O8'
_cell_volume 186.95703478
_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 Li0 1 0.50111900 0.16921200 0.99999300 1.0
Li Li1 1 0.00323100 0.33672900 0.25504400 1.0
Li Li2 1 0.99498900 0.82997300 0.50649600 1.0
Co Co3 1 0.99388600 0.83008700 0.99176000 1.0
Co Co4 1 0.50500400 0.16799500 0.50014000 1.0
Ge Ge5 1 0.99262300 0.32472600 0.75197400 1.0
Ge Ge6 1 0.49888300 0.67636100 0.25774200 1.0
O O7 1 0.65752800 0.27689300 0.74919600 1.0
O O8 1 0.60807000 0.83859100 0.46905200 1.0
O O9 1 0.60416100 0.37226400 0.26333200 1.0
O O10 1 0.62843600 0.83276500 0.03796200 1.0
O O11 1 0.14534200 0.68587200 0.23937600 1.0
O O12 1 0.10588800 0.16818700 0.98177200 1.0
O O13 1 0.06837800 0.63904200 0.76222000 1.0
O O14 1 0.12218500 0.18747900 0.52670900 1.0
|
[
[
2.5822077644464363,
0.9408757996716551,
6.565164697518203
],
[
0.0206747955206984,
1.8723268275750937,
1.6733473975814008
],
[
5.13298754998757,
4.614929851788777,
3.38812051831884
],
[
5.127309754354229,
4.615563730243985,
6.556964803149021
],
[
2.602196384028058,
0.934108869145449,
3.301197734882578
],
[
5.114745196279505,
1.8055860986465375,
4.9795534524338105
],
[
2.57677800144494,
3.7607953144086728,
1.7294222453566666
],
[
3.388823201464332,
1.5396184833137343,
4.939536671149524
],
[
3.140909528514021,
4.662848838867532,
3.1197901309002267
],
[
3.115189353379287,
2.0699134144680578,
1.7655605618688637
],
[
3.245700785048127,
4.630454313604035,
0.3057828628331135
],
[
0.7565684454594912,
3.813679682719887,
1.5877677168283224
],
[
0.5472169779433385,
0.9351764539121141,
6.421631453361612
],
[
0.35973194237547174,
3.553289085725444,
4.996248392800794
],
[
0.6313589115153605,
1.0424464816126648,
3.451391060124786
]
] |
[
[
5.1488331939582155,
0,
0.0620440943445713
],
[
0.011994557852217686,
5.5603373263814335,
0.02268299511409398
],
[
0,
0,
6.5302807
]
] |
[
3,
3,
3,
27,
27,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.95016
| 0.0621
| 0.058701
| 1
| 1
|
[
"Co",
"Ge",
"Li",
"O"
] |
mp-695
|
mp-695
|
TiCo2
|
# generated using pymatgen
data_TiCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69474214
_cell_length_b 4.69474214
_cell_length_c 4.69474214
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCo2
_chemical_formula_sum 'Ti2 Co4'
_cell_volume 73.16783952
_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
Ti Ti0 1 0.75000000 0.75000000 0.75000000 1
Ti Ti1 1 0.50000000 0.50000000 0.50000000 1
Co Co2 1 0.12500000 0.62500000 0.12500000 1
Co Co3 1 0.12500000 0.12500000 0.62500000 1
Co Co4 1 0.62500000 0.12500000 0.12500000 1
Co Co5 1 0.12500000 0.12500000 0.12500000 1
|
# generated using pymatgen
data_TiCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63936801
_cell_length_b 6.63936801
_cell_length_c 6.63936801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCo2
_chemical_formula_sum 'Ti8 Co16'
_cell_volume 292.67135890
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.25000000 0.25000000 1.0
Ti Ti1 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti2 1 0.25000000 0.75000000 0.75000000 1.0
Ti Ti3 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti4 1 0.75000000 0.25000000 0.75000000 1.0
Ti Ti5 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti6 1 0.75000000 0.75000000 0.25000000 1.0
Ti Ti7 1 0.00000000 0.00000000 0.00000000 1.0
Co Co8 1 0.37500000 0.37500000 0.62500000 1.0
Co Co9 1 0.12500000 0.37500000 0.87500000 1.0
Co Co10 1 0.37500000 0.12500000 0.87500000 1.0
Co Co11 1 0.12500000 0.12500000 0.62500000 1.0
Co Co12 1 0.37500000 0.87500000 0.12500000 1.0
Co Co13 1 0.12500000 0.87500000 0.37500000 1.0
Co Co14 1 0.37500000 0.62500000 0.37500000 1.0
Co Co15 1 0.12500000 0.62500000 0.12500000 1.0
Co Co16 1 0.87500000 0.37500000 0.12500000 1.0
Co Co17 1 0.62500000 0.37500000 0.37500000 1.0
Co Co18 1 0.87500000 0.12500000 0.37500000 1.0
Co Co19 1 0.62500000 0.12500000 0.12500000 1.0
Co Co20 1 0.87500000 0.87500000 0.62500000 1.0
Co Co21 1 0.62500000 0.87500000 0.87500000 1.0
Co Co22 1 0.87500000 0.62500000 0.87500000 1.0
Co Co23 1 0.62500000 0.62500000 0.62500000 1.0
|
[
[
1.3552553191524397,
0.9583102264118295,
2.3473710700000003
],
[
2.7105106383048794,
1.9166204528236581,
4.694742140000001
],
[
4.743393617033539,
3.354085792441402,
8.215798745
],
[
4.0657659574573195,
1.4374653396177437,
7.04211321
],
[
4.743393617033539,
3.354085792441402,
5.868427675
],
[
2.710510638304879,
3.354085792441402,
7.04211321
]
] |
[
[
4.0657659574573195,
0,
2.347371070000001
],
[
1.355255319152439,
3.8332409056473162,
2.3473710700000003
],
[
0,
0,
4.69474214
]
] |
[
22,
22,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.302375
| 0
| 0.0056
| 227
| 227
|
[
"Ti",
"Co"
] |
mp-764044
|
mp-764044
|
Mn3OF5
|
# generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85542000
_cell_length_b 5.90200100
_cell_length_c 8.11395981
_cell_angle_alpha 87.85643373
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3OF5
_chemical_formula_sum 'Mn6 O2 F10'
_cell_volume 232.35655367
_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
Mn Mn0 1 0.47491100 0.40798300 0.33066900 1
Mn Mn1 1 0.51632100 0.74709500 0.98672600 1
Mn Mn2 1 0.51688400 0.06792100 0.67194600 1
Mn Mn3 1 0.01688400 0.93207900 0.32805400 1
Mn Mn4 1 0.97491100 0.59201700 0.66933100 1
Mn Mn5 1 0.01632100 0.25290500 0.01327400 1
O O6 1 0.19229800 0.22377500 0.22102500 1
O O7 1 0.69229800 0.77622500 0.77897500 1
F F8 1 0.20543300 0.55124700 0.90042400 1
F F9 1 0.18824900 0.87661800 0.56516500 1
F F10 1 0.31749300 0.71680500 0.21427500 1
F F11 1 0.29687400 0.04973800 0.90399700 1
F F12 1 0.29153800 0.37983900 0.57123600 1
F F13 1 0.68824900 0.12338200 0.43483500 1
F F14 1 0.70543300 0.44875300 0.09957600 1
F F15 1 0.81749300 0.28319500 0.78572500 1
F F16 1 0.79687400 0.95026200 0.09600300 1
F F17 1 0.79153800 0.62016100 0.42876400 1
|
# generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90200100
_cell_length_b 4.85542000
_cell_length_c 8.11395981
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.14356627
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3OF5
_chemical_formula_sum 'Mn6 O2 F10'
_cell_volume 232.35655370
_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
Mn Mn0 1 0.40798300 0.02508900 0.66933100 1.0
Mn Mn1 1 0.74709500 0.98367900 0.01327400 1.0
Mn Mn2 1 0.06792100 0.98311600 0.32805400 1.0
Mn Mn3 1 0.93207900 0.48311600 0.67194600 1.0
Mn Mn4 1 0.59201700 0.52508900 0.33066900 1.0
Mn Mn5 1 0.25290500 0.48367900 0.98672600 1.0
O O6 1 0.22377500 0.30770200 0.77897500 1.0
O O7 1 0.77622500 0.80770200 0.22102500 1.0
F F8 1 0.55124700 0.29456700 0.09957600 1.0
F F9 1 0.87661800 0.31175100 0.43483500 1.0
F F10 1 0.71680500 0.18250700 0.78572500 1.0
F F11 1 0.04973800 0.20312600 0.09600300 1.0
F F12 1 0.37983900 0.20846200 0.42876400 1.0
F F13 1 0.12338200 0.81175100 0.56516500 1.0
F F14 1 0.44875300 0.79456700 0.90042400 1.0
F F15 1 0.28319500 0.68250700 0.21427500 1.0
F F16 1 0.95026200 0.70312600 0.90399700 1.0
F F17 1 0.62016100 0.70846200 0.57123600 1.0
|
[
[
2.5495276323799994,
3.4916399119132913,
2.5523437534735915
],
[
2.3484646901799997,
1.4916010721354804,
7.950424846294522
],
[
2.345731088719999,
5.497281729166947,
5.246380935730646
],
[
4.773441088719999,
0.40058929803884397,
2.6468230126314314
],
[
0.12181763237999997,
2.4062311152925004,
5.340860194888485
],
[
4.7761746901799995,
4.406269955070312,
-0.057220897932444455
],
[
3.9217324448399995,
4.578074938092815,
1.622031748305353
],
[
1.4940224448400001,
1.3197960891129756,
6.271172200056724
],
[
3.8579565031399996,
2.6466873170716805,
7.206939292781839
],
[
3.94139204042,
0.7276911230787043,
4.5584887962980405
],
[
3.3138581379399996,
1.6702475855495433,
1.6761017820511985
],
[
3.413972042919999,
5.604522718054629,
7.125219419768794
],
[
3.4398805640399988,
3.657629594102971,
4.498081770115924
],
[
1.5136820404199998,
5.170179904127087,
3.334715152064037
],
[
1.4302465031399998,
3.251183710134111,
0.6862646555802395
],
[
0.8861481379399996,
4.227623441656248,
6.2171021663108785
],
[
0.9862620429200001,
0.2933483091511614,
0.7679845285932831
],
[
1.0121705640400005,
2.240241433102821,
3.3951221782461527
]
] |
[
[
4.85542,
0,
2.9730872807580207e-16
],
[
-3.6114044376257425e-16,
5.897871027205792,
-0.22075586163792388
],
[
0,
0,
8.11395981
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.71369
| 0.2418
| 0.060885
| 4
| 4
|
[
"F",
"Mn",
"O"
] |
mp-643245
|
mp-643245
|
K3MnH5
|
# generated using pymatgen
data_K3MnH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94311212
_cell_length_b 7.94311212
_cell_length_c 7.94311212
_cell_angle_alpha 122.36360478
_cell_angle_beta 122.36360478
_cell_angle_gamma 85.95265795
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3MnH5
_chemical_formula_sum 'K6 Mn2 H10'
_cell_volume 340.78342965
_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
K K0 1 0.18634600 0.68634600 0.87269100 1
K K1 1 0.81365400 0.31365400 0.12730900 1
K K2 1 0.68634600 0.81365400 0.50000000 1
K K3 1 0.31365400 0.18634600 0.50000000 1
K K4 1 0.25000000 0.25000000 0.00000000 1
K K5 1 0.75000000 0.75000000 0.00000000 1
Mn Mn6 1 0.25000000 0.75000000 0.50000000 1
Mn Mn7 1 0.75000000 0.25000000 0.50000000 1
H H8 1 0.46963800 0.96963800 0.75493800 1
H H9 1 0.21470000 0.71470000 0.24506200 1
H H10 1 0.96963800 0.21470000 0.50000000 1
H H11 1 0.71470000 0.46963800 0.50000000 1
H H12 1 0.53036200 0.03036200 0.24506200 1
H H13 1 0.78530000 0.28530000 0.75493800 1
H H14 1 0.03036200 0.78530000 0.50000000 1
H H15 1 0.28530000 0.53036200 0.50000000 1
H H16 1 0.50000000 0.50000000 0.00000000 1
H H17 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_K3MnH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65766800
_cell_length_b 7.65766800
_cell_length_c 11.62292400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3MnH5
_chemical_formula_sum 'K12 Mn4 H20'
_cell_volume 681.56685877
_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
K K0 1 0.18634550 0.68634550 0.50000000 1.0
K K1 1 0.31365450 0.81365450 0.00000000 1.0
K K2 1 0.68634550 0.81365450 0.50000000 1.0
K K3 1 0.31365450 0.18634550 0.50000000 1.0
K K4 1 0.00000000 0.00000000 0.25000000 1.0
K K5 1 0.50000000 0.50000000 0.25000000 1.0
K K6 1 0.68634550 0.18634550 0.00000000 1.0
K K7 1 0.81365450 0.31365450 0.50000000 1.0
K K8 1 0.18634550 0.31365450 0.00000000 1.0
K K9 1 0.81365450 0.68634550 0.00000000 1.0
K K10 1 0.50000000 0.50000000 0.75000000 1.0
K K11 1 0.00000000 0.00000000 0.75000000 1.0
Mn Mn12 1 0.00000000 0.50000000 0.25000000 1.0
Mn Mn13 1 0.50000000 0.00000000 0.25000000 1.0
Mn Mn14 1 0.50000000 0.00000000 0.75000000 1.0
Mn Mn15 1 0.00000000 0.50000000 0.75000000 1.0
H H16 1 0.12746900 0.62746900 0.15783100 1.0
H H17 1 0.87253100 0.37253100 0.15783100 1.0
H H18 1 0.62746900 0.87253100 0.15783100 1.0
H H19 1 0.37253100 0.12746900 0.15783100 1.0
H H20 1 0.37253100 0.87253100 0.34216900 1.0
H H21 1 0.62746900 0.12746900 0.34216900 1.0
H H22 1 0.87253100 0.62746900 0.34216900 1.0
H H23 1 0.12746900 0.37253100 0.34216900 1.0
H H24 1 0.50000000 0.50000000 0.50000000 1.0
H H25 1 0.00000000 0.00000000 0.50000000 1.0
H H26 1 0.62746900 0.12746900 0.65783100 1.0
H H27 1 0.37253100 0.87253100 0.65783100 1.0
H H28 1 0.12746900 0.37253100 0.65783100 1.0
H H29 1 0.87253100 0.62746900 0.65783100 1.0
H H30 1 0.87253100 0.37253100 0.84216900 1.0
H H31 1 0.12746900 0.62746900 0.84216900 1.0
H H32 1 0.37253100 0.12746900 0.84216900 1.0
H H33 1 0.62746900 0.87253100 0.84216900 1.0
H H34 1 0.00000000 0.00000000 0.00000000 1.0
H H35 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0.6132782683256287,
2.0056871626621504,
-1.8456161513609826
],
[
4.065211556172447,
4.388877447059201,
2.406246658074698
],
[
4.226464659553164,
1.1916015367631356,
-3.221316322381643
],
[
0.4520251649449131,
5.202963072958217,
3.781946829095358
],
[
1.169622456124519,
1.5986411524303383,
2.1259356566784287
],
[
3.5088673683735574,
4.795923457291014,
-1.5653051499647122
],
[
0.15422057365631248,
4.795923457291014,
0.2803152537074838
],
[
4.524269250841764,
1.5986411524303379,
0.2803152530062323
],
[
1.6995237719547802,
4.570195326567851,
1.0640967076902843
],
[
-0.5286591673738288,
6.200412839040992,
1.0640967080478356
],
[
5.5518433989148726,
3.0031305341803165,
0.12305915840382024
],
[
4.359118560036982,
1.3729130217071743,
2.005134255931799
],
[
2.9789660525432953,
1.8243692831535017,
-0.5034662009765681
],
[
5.207148991871906,
0.19415177068035958,
-0.5034662013341199
],
[
-0.8733535744167961,
3.3914340755410355,
0.4375713483098958
],
[
0.3193712644610946,
5.021651588014177,
-1.4445037492180832
],
[
2.339244912249038,
3.1972823048606767,
-3.691240806643143
],
[
0,
0,
0
]
] |
[
[
6.70929358943449,
0,
-3.691240807344393
],
[
-2.0308037649364135,
6.3945646097213515,
-3.691240805941892
],
[
0,
0,
7.94311212
]
] |
[
19,
19,
19,
19,
19,
19,
25,
25,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.176627
| 1.5963
| 0.010629
| 140
| 140
|
[
"H",
"K",
"Mn"
] |
mp-1281764
|
mp-1281764
|
SrCoO3
|
# generated using pymatgen
data_SrCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49019555
_cell_length_b 6.73615954
_cell_length_c 6.73608611
_cell_angle_alpha 70.94369734
_cell_angle_beta 90.00015650
_cell_angle_gamma 90.00014446
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCoO3
_chemical_formula_sum 'Sr4 Co4 O12'
_cell_volume 235.46734734
_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
Sr Sr0 1 0.50003500 0.74641600 0.25195400 1
Sr Sr1 1 0.00001000 0.00781000 0.49840900 1
Sr Sr2 1 0.50003500 0.25198300 0.74641300 1
Sr Sr3 1 0.00001100 0.49841800 0.00779000 1
Co Co4 1 0.00006000 0.50070900 0.50070700 1
Co Co5 1 0.49999500 0.75151000 0.75133700 1
Co Co6 1 0.00016800 0.00699400 0.00699000 1
Co Co7 1 0.50010800 0.25059000 0.25054500 1
O O8 1 0.26328600 0.63344900 0.63345500 1
O O9 1 0.74135100 0.87073700 0.87076700 1
O O10 1 0.25143900 0.11960300 0.11962300 1
O O11 1 0.74617500 0.37138200 0.37141800 1
O O12 1 0.99996300 0.74256600 0.26164200 1
O O13 1 0.49989200 0.01221400 0.47885700 1
O O14 1 0.99995800 0.26162500 0.74258000 1
O O15 1 0.49989700 0.47881700 0.01223300 1
O O16 1 0.25370200 0.37133500 0.37137100 1
O O17 1 0.73685000 0.63346200 0.63347200 1
O O18 1 0.25853300 0.87072400 0.87075700 1
O O19 1 0.74853400 0.11965700 0.11967900 1
|
# generated using pymatgen
data_SrCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81798300
_cell_length_b 10.97180681
_cell_length_c 5.49019555
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCoO3
_chemical_formula_sum 'Sr8 Co8 O24'
_cell_volume 470.93469487
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.74722950 0.99918650 0.00000000 1.0
Sr Sr1 1 0.25469900 0.75311100 0.50000000 1.0
Sr Sr2 1 0.25277050 0.99918650 0.00000000 1.0
Sr Sr3 1 0.74530100 0.75311100 0.50000000 1.0
Sr Sr4 1 0.24722950 0.49918650 0.00000000 1.0
Sr Sr5 1 0.75469900 0.25311100 0.50000000 1.0
Sr Sr6 1 0.75277050 0.49918650 0.00000000 1.0
Sr Sr7 1 0.24530100 0.25311100 0.50000000 1.0
Co Co8 1 0.50000000 0.00070950 0.50000000 1.0
Co Co9 1 0.50000000 0.25142500 0.00000000 1.0
Co Co10 1 0.50000000 0.50699350 0.50000000 1.0
Co Co11 1 0.50000000 0.75056900 0.00000000 1.0
Co Co12 1 0.00000000 0.50070950 0.50000000 1.0
Co Co13 1 0.00000000 0.75142500 0.00000000 1.0
Co Co14 1 0.00000000 0.00699350 0.50000000 1.0
Co Co15 1 0.00000000 0.25056900 0.00000000 1.0
O O16 1 0.50000000 0.13345350 0.76325100 1.0
O O17 1 0.50000000 0.37075350 0.24131600 1.0
O O18 1 0.50000000 0.61961450 0.75140400 1.0
O O19 1 0.50000000 0.87140150 0.24614000 1.0
O O20 1 0.74046050 0.00210550 0.50000000 1.0
O O21 1 0.26667700 0.74553700 0.00000000 1.0
O O22 1 0.25953950 0.00210550 0.50000000 1.0
O O23 1 0.73332300 0.74553700 0.00000000 1.0
O O24 1 0.50000000 0.87140150 0.75386000 1.0
O O25 1 0.50000000 0.13345350 0.23674900 1.0
O O26 1 0.50000000 0.37075350 0.75868400 1.0
O O27 1 0.50000000 0.61961450 0.24859600 1.0
O O28 1 0.00000000 0.63345350 0.76325100 1.0
O O29 1 0.00000000 0.87075350 0.24131600 1.0
O O30 1 0.00000000 0.11961450 0.75140400 1.0
O O31 1 0.00000000 0.37140150 0.24614000 1.0
O O32 1 0.24046050 0.50210550 0.50000000 1.0
O O33 1 0.76667700 0.24553700 0.00000000 1.0
O O34 1 0.75953950 0.50210550 0.50000000 1.0
O O35 1 0.23332300 0.24553700 0.00000000 1.0
O O36 1 0.00000000 0.37140150 0.75386000 1.0
O O37 1 0.00000000 0.63345350 0.23674900 1.0
O O38 1 0.00000000 0.87075350 0.75868400 1.0
O O39 1 0.00000000 0.11961450 0.24859600 1.0
|
[
[
2.745292715308895,
1.6145708070355467,
5.596626375609576
],
[
0.00006579276859011069,
6.317279516975041,
5.560920083895344
],
[
2.7452981424724308,
4.762628601829406,
3.3533326339626233
],
[
0.0000658977858691809,
3.1935755194905964,
7.786759717908755
],
[
0.00033489222056534284,
3.1789887091282774,
4.461389681099322
],
[
2.7450730515724016,
1.5821372793246533,
2.2215360638082013
],
[
0.000933252622343406,
6.322474993734383,
8.872955445131115
],
[
2.7456989420378983,
4.771497840954117,
6.696605858323581
],
[
1.4454956490335726,
2.3338323549186324,
3.275251711253169
],
[
4.070163380033339,
0.823018274929947,
1.154828598118255
],
[
1.3804589426040699,
5.6054928339393415,
7.866588515934109
],
[
4.096653564556506,
4.002414472431506,
5.616736329032434
],
[
5.489995238478734,
1.639083779490776,
5.53984211679906
],
[
2.744515676342771,
6.289239223288592,
5.6829456568353525
],
[
5.4899730665690445,
4.701237931592181,
3.357953544133048
],
[
2.744538005634089,
3.3183752008139593,
7.799947983038569
],
[
1.3928804919873394,
4.002713721705635,
5.617148908711503
],
[
4.045454614321379,
2.3337495838428093,
3.2751157080443782
],
[
1.4193981451260231,
0.82310104600577,
1.1549173099499839
],
[
4.109607698928405,
5.605149015624384,
7.866099985435067
]
] |
[
[
5.49019554997952,
0,
0.000014996141266772087
],
[
0.00001097653986667421,
6.367005832527077,
2.199336735649798
],
[
0,
0,
6.73608611
]
] |
[
38,
38,
38,
38,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.965861
| 0
| 0.039566
| 38
| 38
|
[
"Co",
"O",
"Sr"
] |
mp-1219046
|
mp-1219046
|
Sn2SbS2I3
|
# generated using pymatgen
data_Sn2SbS2I3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77617680
_cell_length_b 7.77617680
_cell_length_c 17.46130300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.68845972
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn2SbS2I3
_chemical_formula_sum 'Sn4 Sb2 S4 I6'
_cell_volume 564.38435049
_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
Sn Sn0 1 0.87072000 0.12928000 0.49379600 1
Sn Sn1 1 0.14024600 0.85975400 0.52410400 1
Sn Sn2 1 0.85975400 0.14024600 0.02410400 1
Sn Sn3 1 0.12928000 0.87072000 0.99379600 1
Sb Sb4 1 0.20956900 0.79043100 0.29029500 1
Sb Sb5 1 0.79043100 0.20956900 0.79029500 1
S S6 1 0.27254800 0.72745200 0.41922300 1
S S7 1 0.72927100 0.27072900 0.57882600 1
S S8 1 0.27072900 0.72927100 0.07882600 1
S S9 1 0.72745200 0.27254800 0.91922300 1
I I10 1 0.84547000 0.15453000 0.24933700 1
I I11 1 0.15453000 0.84547000 0.74933700 1
I I12 1 0.57358200 0.42641800 0.34985800 1
I I13 1 0.44297300 0.55702700 0.61047000 1
I I14 1 0.55702700 0.44297300 0.11047000 1
I I15 1 0.42641800 0.57358200 0.84985800 1
|
# generated using pymatgen
data_Sn2SbS2I3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32743800
_cell_length_b 14.93817200
_cell_length_c 17.46130300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn2SbS2I3
_chemical_formula_sum 'Sn8 Sb4 S8 I12'
_cell_volume 1128.76870165
_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
Sn Sn0 1 0.00000000 0.12928000 0.50620400 1.0
Sn Sn1 1 0.50000000 0.35975400 0.47589600 1.0
Sn Sn2 1 0.00000000 0.14024600 0.97589600 1.0
Sn Sn3 1 0.50000000 0.37072000 0.00620400 1.0
Sn Sn4 1 0.50000000 0.62928000 0.50620400 1.0
Sn Sn5 1 0.00000000 0.85975400 0.47589600 1.0
Sn Sn6 1 0.50000000 0.64024600 0.97589600 1.0
Sn Sn7 1 0.00000000 0.87072000 0.00620400 1.0
Sb Sb8 1 0.50000000 0.29043100 0.70970500 1.0
Sb Sb9 1 0.00000000 0.20956900 0.20970500 1.0
Sb Sb10 1 0.00000000 0.79043100 0.70970500 1.0
Sb Sb11 1 0.50000000 0.70956900 0.20970500 1.0
S S12 1 0.50000000 0.22745200 0.58077700 1.0
S S13 1 0.00000000 0.27072900 0.42117400 1.0
S S14 1 0.50000000 0.22927100 0.92117400 1.0
S S15 1 0.00000000 0.27254800 0.08077700 1.0
S S16 1 0.00000000 0.72745200 0.58077700 1.0
S S17 1 0.50000000 0.77072900 0.42117400 1.0
S S18 1 0.00000000 0.72927100 0.92117400 1.0
S S19 1 0.50000000 0.77254800 0.08077700 1.0
I I20 1 0.00000000 0.15453000 0.75066300 1.0
I I21 1 0.50000000 0.34547000 0.25066300 1.0
I I22 1 0.00000000 0.42641800 0.65014200 1.0
I I23 1 0.50000000 0.05702700 0.38953000 1.0
I I24 1 0.00000000 0.44297300 0.88953000 1.0
I I25 1 0.50000000 0.07358200 0.15014200 1.0
I I26 1 0.50000000 0.65453000 0.75066300 1.0
I I27 1 0.00000000 0.84547000 0.25066300 1.0
I I28 1 0.50000000 0.92641800 0.65014200 1.0
I I29 1 0.00000000 0.55702700 0.38953000 1.0
I I30 1 0.50000000 0.94297300 0.88953000 1.0
I I31 1 0.00000000 0.57358200 0.15014200 1.0
|
[
[
-6.361136475165748e-17,
1.9312068767820867,
8.838981423812
],
[
2.163719000591693,
5.374067131419112,
8.309764252488002
],
[
2.4148131385738487e-16,
2.095018870986854,
17.040415752488002
],
[
2.1637190005916924,
5.5378791256238795,
0.10832992381200121
],
[
2.163719000591692,
4.338508233529534,
12.392374045615002
],
[
3.262356682762455e-16,
3.130577768876432,
3.661722545614999
],
[
2.1637190005916924,
3.3977170988384833,
10.141123172431
],
[
3.849394229606303e-16,
4.04419636869073,
7.354246829722002
],
[
2.1637190005916924,
3.4248896337152366,
16.084898329722
],
[
4.315305010743627e-16,
4.071368903567483,
1.4104716724310005
],
[
4.699304042424374e-16,
2.308395719903588,
13.107554093889
],
[
2.1637190005916924,
5.160690282502378,
4.376902593889001
],
[
5.302559044210029e-16,
6.369905429947894,
11.352326455026002
],
[
2.1637190005916924,
0.8518791349184105,
6.80170135759
],
[
7.009693258219312e-16,
6.617206867487555,
15.53235285759
],
[
2.1637190005916924,
1.0991805724580717,
2.621674955026001
]
] |
[
[
4.327438001183384,
0,
1.2258634161432243e-15
],
[
-2.163719000591691,
7.469086002405966,
4.761535013861954e-16
],
[
0,
0,
17.461303
]
] |
[
50,
50,
50,
50,
51,
51,
16,
16,
16,
16,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.62976
| 1.0825
| 0.055887
| 36
| 36
|
[
"I",
"S",
"Sb",
"Sn"
] |
mp-11266
|
mp-11266
|
BaCd2
|
# generated using pymatgen
data_BaCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66290231
_cell_length_b 6.66290231
_cell_length_c 6.66290231
_cell_angle_alpha 132.87820454
_cell_angle_beta 101.02603161
_cell_angle_gamma 97.37153300
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCd2
_chemical_formula_sum 'Ba2 Cd4'
_cell_volume 198.54945284
_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
Ba Ba0 1 0.20281400 0.45281400 0.75000000 1
Ba Ba1 1 0.79718600 0.54718600 0.25000000 1
Cd Cd2 1 0.22591600 0.16462400 0.06129200 1
Cd Cd3 1 0.77408400 0.83537600 0.93870800 1
Cd Cd4 1 0.60333200 0.16462400 0.43870800 1
Cd Cd5 1 0.39666800 0.83537600 0.56129200 1
|
# generated using pymatgen
data_BaCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32663800
_cell_length_b 8.47391800
_cell_length_c 8.79754000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCd2
_chemical_formula_sum 'Ba4 Cd8'
_cell_volume 397.09890592
_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
Ba Ba0 1 0.00000000 0.75000000 0.45281400 1.0
Ba Ba1 1 0.00000000 0.25000000 0.54718600 1.0
Ba Ba2 1 0.50000000 0.25000000 0.95281400 1.0
Ba Ba3 1 0.50000000 0.75000000 0.04718600 1.0
Cd Cd4 1 0.00000000 0.06129200 0.16462400 1.0
Cd Cd5 1 0.00000000 0.93870800 0.83537600 1.0
Cd Cd6 1 0.50000000 0.93870800 0.66462400 1.0
Cd Cd7 1 0.50000000 0.06129200 0.33537600 1.0
Cd Cd8 1 0.50000000 0.56129200 0.66462400 1.0
Cd Cd9 1 0.50000000 0.43870800 0.33537600 1.0
Cd Cd10 1 0.00000000 0.43870800 0.16462400 1.0
Cd Cd11 1 0.00000000 0.56129200 0.83537600 1.0
|
[
[
2.9092427686885514,
1.8137758962431112,
6.654404195274082
],
[
4.323182566797985,
4.289391467775085,
3.411993946385381
],
[
2.910816015518683,
5.472514873959468,
6.650796466249971
],
[
4.321609319967854,
0.6306524900587275,
3.4156016754094933
],
[
1.4478441184437547,
1.6727805237995632,
3.34274354886733
],
[
5.784581217042782,
4.430386840218633,
6.723654592792133
]
] |
[
[
4.8825867641854295,
0,
2.129182680090409
],
[
2.349838571301107,
6.103167364018196,
1.2743131515495287
],
[
0,
0,
6.6629023100195255
]
] |
[
56,
56,
48,
48,
48,
48
] |
[
1,
1,
1
] | -0.334341
| 0
| 0
| 74
| 74
|
[
"Ba",
"Cd"
] |
mp-1068510
|
mp-1068510
|
In2Te3
|
# generated using pymatgen
data_In2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.10580340
_cell_length_b 10.10580340
_cell_length_c 10.10580354
_cell_angle_alpha 24.84673937
_cell_angle_beta 24.84673937
_cell_angle_gamma 24.84674403
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2Te3
_chemical_formula_sum 'In2 Te3'
_cell_volume 160.28339870
_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
In In0 1 0.59929200 0.59929200 0.59929200 1
In In1 1 0.40070800 0.40070800 0.40070800 1
Te Te2 1 0.21448600 0.21448600 0.21448600 1
Te Te3 1 0.78551400 0.78551400 0.78551400 1
Te Te4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_In2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34819761
_cell_length_b 4.34819761
_cell_length_c 29.36707179
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2Te3
_chemical_formula_sum 'In6 Te9'
_cell_volume 480.85022434
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.33333333 0.66666667 0.26595867 1.0
In In1 1 0.33333333 0.66666667 0.06737467 1.0
In In2 1 0.00000000 0.00000000 0.59929200 1.0
In In3 1 0.00000000 0.00000000 0.40070800 1.0
In In4 1 0.66666667 0.33333333 0.93262533 1.0
In In5 1 0.66666667 0.33333333 0.73404133 1.0
Te Te6 1 0.00000000 0.00000000 0.21448600 1.0
Te Te7 1 0.66666667 0.33333333 0.11884733 1.0
Te Te8 1 0.00000000 0.00000000 0.00000000 1.0
Te Te9 1 0.66666667 0.33333333 0.54781933 1.0
Te Te10 1 0.33333333 0.66666667 0.45218067 1.0
Te Te11 1 0.66666667 0.33333333 0.33333333 1.0
Te Te12 1 0.33333333 0.66666667 0.88115267 1.0
Te Te13 1 0.00000000 0.00000000 0.78551400 1.0
Te Te14 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
3.7554858251086,
2.2383967344909625,
3.163833371431239
],
[
2.5110517310553404,
1.4966718706146664,
8.812857710388574
],
[
1.344084574271379,
0.8011199248346859,
4.004422591053444
],
[
4.922452981892562,
2.9339486802709436,
7.97226849076637
],
[
0,
0,
0
]
] |
[
[
4.246382468043293,
0,
0.9354437709099083
],
[
2.020155088120647,
3.7350686051056288,
0.9354437709099083
],
[
0,
0,
10.10580354
]
] |
[
49,
49,
52,
52,
52
] |
[
1,
1,
1
] | -0.481973
| 0
| 0.075401
| 166
| 166
|
[
"In",
"Te"
] |
mp-1218230
|
mp-1218230
|
SrInAu5
|
# generated using pymatgen
data_SrInAu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90329288
_cell_length_b 5.90329288
_cell_length_c 5.90329288
_cell_angle_alpha 102.79503184
_cell_angle_beta 102.79503184
_cell_angle_gamma 123.85355608
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrInAu5
_chemical_formula_sum 'Sr1 In1 Au5'
_cell_volume 150.74510935
_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
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.75000000 0.25000000 0.50000000 1
Au Au2 1 0.30620500 0.69379500 0.00000000 1
Au Au3 1 0.69379500 0.30620500 0.00000000 1
Au Au4 1 0.69379500 0.69379500 0.38758900 1
Au Au5 1 0.30620500 0.30620500 0.61241100 1
Au Au6 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_SrInAu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36628800
_cell_length_b 7.36628800
_cell_length_c 5.55617400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrInAu5
_chemical_formula_sum 'Sr2 In2 Au10'
_cell_volume 301.49021866
_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
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0
In In2 1 0.50000000 0.00000000 0.25000000 1.0
In In3 1 0.00000000 0.50000000 0.75000000 1.0
Au Au4 1 0.19379500 0.80620500 0.50000000 1.0
Au Au5 1 0.30620500 0.69379500 0.00000000 1.0
Au Au6 1 0.19379500 0.19379500 0.50000000 1.0
Au Au7 1 0.30620500 0.30620500 0.00000000 1.0
Au Au8 1 0.50000000 0.00000000 0.75000000 1.0
Au Au9 1 0.69379500 0.30620500 0.00000000 1.0
Au Au10 1 0.80620500 0.19379500 0.50000000 1.0
Au Au11 1 0.69379500 0.69379500 0.00000000 1.0
Au Au12 1 0.80620500 0.80620500 0.50000000 1.0
Au Au13 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
4.902472927303316,
2.6043760981737587,
5.566379449499519
],
[
5.852547667961918,
5.208752196347517,
6.736690785562597
],
[
1.5011617228143521,
7.641080805475965e-17,
3.0887016085913706
],
[
2.4512389147897715,
2.018855055030138,
7.21066069206381
],
[
4.902470475986499,
3.18989714131738,
8.518024582090158
],
[
2.451236463472954,
2.6043760981737583,
4.259012944654447
]
] |
[
[
4.902472927660725,
0,
2.6147330096901427
],
[
2.4512364631155457,
5.208752196347517,
1.307366504463824
],
[
0,
0,
5.90329288
]
] |
[
38,
49,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.446779
| 0
| 0
| 119
| 119
|
[
"Au",
"In",
"Sr"
] |
mp-1105394
|
mp-1105394
|
Sr2HoMoO6
|
# generated using pymatgen
data_Sr2HoMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83566644
_cell_length_b 5.88605600
_cell_length_c 8.33335195
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.52104922
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2HoMoO6
_chemical_formula_sum 'Sr4 Ho2 Mo2 O12'
_cell_volume 286.23096516
_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
Sr Sr0 1 0.49527800 0.53361700 0.25185800 1
Sr Sr1 1 0.99527800 0.96638300 0.75185800 1
Sr Sr2 1 0.50472200 0.46638300 0.74814200 1
Sr Sr3 1 0.00472200 0.03361700 0.24814200 1
Ho Ho4 1 0.00000000 0.50000000 0.50000000 1
Ho Ho5 1 0.50000000 0.00000000 0.00000000 1
Mo Mo6 1 0.50000000 0.00000000 0.50000000 1
Mo Mo7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.23069800 0.80577800 0.46437800 1
O O9 1 0.73069800 0.69422200 0.96437800 1
O O10 1 0.76930200 0.19422200 0.53562200 1
O O11 1 0.26930200 0.30577800 0.03562200 1
O O12 1 0.19903000 0.77840800 0.04303600 1
O O13 1 0.69903000 0.72159200 0.54303600 1
O O14 1 0.80097000 0.22159200 0.95696400 1
O O15 1 0.30097000 0.27840800 0.45696400 1
O O16 1 0.57686500 0.98067100 0.26240600 1
O O17 1 0.07686500 0.51932900 0.76240600 1
O O18 1 0.42313500 0.01932900 0.73759400 1
O O19 1 0.92313500 0.48067100 0.23759400 1
|
# generated using pymatgen
data_Sr2HoMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83566644
_cell_length_b 5.88605600
_cell_length_c 10.12991969
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.65273578
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2HoMoO6
_chemical_formula_sum 'Sr4 Ho2 Mo2 O12'
_cell_volume 286.23096542
_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
Sr Sr0 1 0.75658000 0.53361700 0.25185800 1.0
Sr Sr1 1 0.75658000 0.96638300 0.75185800 1.0
Sr Sr2 1 0.24342000 0.46638300 0.74814200 1.0
Sr Sr3 1 0.24342000 0.03361700 0.24814200 1.0
Ho Ho4 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho5 1 0.50000000 0.00000000 0.00000000 1.0
Mo Mo6 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.23368000 0.80577800 0.46437800 1.0
O O9 1 0.23368000 0.69422200 0.96437800 1.0
O O10 1 0.76632000 0.19422200 0.53562200 1.0
O O11 1 0.76632000 0.30577800 0.03562200 1.0
O O12 1 0.84400600 0.77840800 0.04303600 1.0
O O13 1 0.84400600 0.72159200 0.54303600 1.0
O O14 1 0.15599400 0.22159200 0.95696400 1.0
O O15 1 0.15599400 0.27840800 0.45696400 1.0
O O16 1 0.68554100 0.98067100 0.26240600 1.0
O O17 1 0.68554100 0.51932900 0.76240600 1.0
O O18 1 0.31445900 0.01932900 0.73759400 1.0
O O19 1 0.31445900 0.48067100 0.23759400 1.0
|
[
[
2.8901576890807505,
3.140899544552,
2.0725374661484044
],
[
5.807870255640088,
5.688184455448,
6.212678960235972
],
[
2.9452674440379236,
2.745156455448,
6.20774552202673
],
[
0.027554877478586367,
0.197871544552,
2.067604027939163
],
[
-1.8020849100005184e-16,
2.943028,
4.166675975
],
[
2.917712566559337,
0,
-0.026534480912433208
],
[
2.917712566559337,
0,
4.140141494087567
],
[
-1.8020849100005184e-16,
2.943028,
1.8020849100005184e-16
],
[
1.3462209073602116,
4.742854431568,
3.8575824084820276
],
[
4.263933473919549,
4.086229568432,
7.997723902569595
],
[
4.489204225758463,
1.143201568432,
4.422700579693108
],
[
1.571491659199125,
1.799826431568,
0.28255908560554
],
[
1.1614246642446096,
4.581753078848,
0.3480718190481971
],
[
4.079137230803947,
4.247330921152,
4.488213313135764
],
[
4.674000468874064,
1.304302921152,
7.932211169126938
],
[
1.7562879023147275,
1.638725078848,
3.7920696750393703
],
[
3.3662525194165034,
5.772284423576,
2.1561079251285986
],
[
0.44853995285716675,
3.0567995764240004,
6.349318381041033
],
[
2.46917261370217,
0.11377157642399999,
6.124175063046535
],
[
5.386885180261507,
2.829256423576,
1.9309646071341022
]
] |
[
[
5.835425133118674,
0,
-0.053068961824866416
],
[
-3.6041698200010367e-16,
5.886056,
3.6041698200010367e-16
],
[
0,
0,
8.33335195
]
] |
[
38,
38,
38,
38,
67,
67,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.104694
| 1.2898
| 0
| 14
| 14
|
[
"Ho",
"Mo",
"O",
"Sr"
] |
mp-1205342
|
mp-1205342
|
KAg3Te2
|
# generated using pymatgen
data_KAg3Te2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.14624513
_cell_length_b 9.14624513
_cell_length_c 9.26329121
_cell_angle_alpha 66.67689330
_cell_angle_beta 66.67689330
_cell_angle_gamma 29.37945263
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAg3Te2
_chemical_formula_sum 'K2 Ag6 Te4'
_cell_volume 346.86240822
_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
K K0 1 0.13389700 0.13389700 0.95170900 1
K K1 1 0.86610300 0.86610300 0.04829100 1
Ag Ag2 1 0.58920100 0.58920100 0.37103800 1
Ag Ag3 1 0.41079900 0.41079900 0.62896200 1
Ag Ag4 1 0.69213300 0.69213300 0.54359600 1
Ag Ag5 1 0.30786700 0.30786700 0.45640400 1
Ag Ag6 1 0.06374600 0.06374600 0.59021000 1
Ag Ag7 1 0.93625400 0.93625400 0.40979000 1
Te Te8 1 0.20492700 0.20492700 0.29268000 1
Te Te9 1 0.79507300 0.79507300 0.70732000 1
Te Te10 1 0.51804400 0.51804400 0.77914900 1
Te Te11 1 0.48195600 0.48195600 0.22085100 1
|
# generated using pymatgen
data_KAg3Te2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.69456799
_cell_length_b 4.63869200
_cell_length_c 9.26329121
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.16051634
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAg3Te2
_chemical_formula_sum 'K4 Ag12 Te8'
_cell_volume 693.72481578
_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
K K0 1 0.36610300 0.50000000 0.95170900 1.0
K K1 1 0.13389700 0.00000000 0.04829100 1.0
K K2 1 0.86610300 0.00000000 0.95170900 1.0
K K3 1 0.63389700 0.50000000 0.04829100 1.0
Ag Ag4 1 0.41079900 0.00000000 0.37103800 1.0
Ag Ag5 1 0.08920100 0.50000000 0.62896200 1.0
Ag Ag6 1 0.30786700 0.00000000 0.54359600 1.0
Ag Ag7 1 0.19213300 0.50000000 0.45640400 1.0
Ag Ag8 1 0.43625400 0.50000000 0.59021000 1.0
Ag Ag9 1 0.06374600 0.00000000 0.40979000 1.0
Ag Ag10 1 0.91079900 0.50000000 0.37103800 1.0
Ag Ag11 1 0.58920100 0.00000000 0.62896200 1.0
Ag Ag12 1 0.80786700 0.50000000 0.54359600 1.0
Ag Ag13 1 0.69213300 0.00000000 0.45640400 1.0
Ag Ag14 1 0.93625400 0.00000000 0.59021000 1.0
Ag Ag15 1 0.56374600 0.50000000 0.40979000 1.0
Te Te16 1 0.29507300 0.50000000 0.29268000 1.0
Te Te17 1 0.20492700 0.00000000 0.70732000 1.0
Te Te18 1 0.48195600 0.00000000 0.77914900 1.0
Te Te19 1 0.01804400 0.50000000 0.22085100 1.0
Te Te20 1 0.79507300 0.00000000 0.29268000 1.0
Te Te21 1 0.70492700 0.50000000 0.70732000 1.0
Te Te22 1 0.98195600 0.50000000 0.77914900 1.0
Te Te23 1 0.51804400 0.00000000 0.22085100 1.0
|
[
[
2.3193459989357783,
5.910574064763724,
6.164534553081338
],
[
5.587396035753903e-16,
2.1617089604555764,
-0.52238692985412
],
[
1.9200213140746486e-15,
6.632171588954128,
0.4619087153706338
],
[
2.319345998935777,
1.4401114362651732,
5.180238907856584
],
[
1.293598317596952e-15,
4.970379116250379,
2.8058268233332067
],
[
2.319345998935778,
3.1019039089689198,
2.8363207998940094
],
[
2.3193459989357788,
7.0431315177680425,
2.307810356446151
],
[
-2.54731410695094e-16,
1.029151507451257,
3.334337266781065
],
[
2.3193459989357774,
4.763825538201069,
0.5741766681831886
],
[
4.0847411670413397e-16,
3.308457487018231,
5.067970955044027
],
[
2.645321572965191e-15,
7.780970475405188,
3.727020325966961
],
[
2.319345998935776,
0.2913125498141142,
1.9151272972602544
]
] |
[
[
4.638691997871553,
0,
2.8403796537119194e-16
],
[
-2.3193459989357743,
8.072283025219301,
-3.621143586772785
],
[
0,
0,
9.26329121
]
] |
[
19,
19,
47,
47,
47,
47,
47,
47,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.520132
| 0.2335
| 0
| 12
| 12
|
[
"Ag",
"K",
"Te"
] |
mp-1025733
|
mp-1025733
|
Te4Mo3Se2
|
# generated using pymatgen
data_Te4Mo3Se2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47913586
_cell_length_b 3.47913586
_cell_length_c 32.03364000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999738
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te4Mo3Se2
_chemical_formula_sum 'Te4 Mo3 Se2'
_cell_volume 335.79924146
_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
Te Te0 1 0.00000000 0.00000000 0.40439400 1
Te Te1 1 0.33333300 0.66666700 0.52089400 1
Te Te2 1 0.33333300 0.66666700 0.63576900 1
Te Te3 1 0.00000000 0.00000000 0.28948800 1
Mo Mo4 1 0.00000000 0.00000000 0.11566500 1
Mo Mo5 1 0.00000000 0.00000000 0.57837000 1
Mo Mo6 1 0.33333300 0.66666700 0.34697500 1
Se Se7 1 0.33333300 0.66666700 0.06494600 1
Se Se8 1 0.33333300 0.66666700 0.16633900 1
|
# generated using pymatgen
data_Te4Mo3Se2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47913586
_cell_length_b 3.47913586
_cell_length_c 32.03364000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te4Mo3Se2
_chemical_formula_sum 'Te4 Mo3 Se2'
_cell_volume 335.79923218
_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
Te Te0 1 0.00000000 0.00000000 0.40439400 1.0
Te Te1 1 0.33333333 0.66666667 0.52089400 1.0
Te Te2 1 0.33333333 0.66666667 0.63576900 1.0
Te Te3 1 0.00000000 0.00000000 0.28948800 1.0
Mo Mo4 1 0.00000000 0.00000000 0.11566500 1.0
Mo Mo5 1 0.00000000 0.00000000 0.57837000 1.0
Mo Mo6 1 0.33333333 0.66666667 0.34697500 1.0
Se Se7 1 0.33333333 0.66666667 0.06494600 1.0
Se Se8 1 0.33333333 0.66666667 0.16633900 1.0
|
[
[
0,
0,
19.079428185839998
],
[
1.7395679988891264,
1.004339999401421,
15.347509125839997
],
[
1.7395679988891264,
1.004339999401421,
11.66764473084
],
[
0,
0,
22.76028562368
],
[
0,
0,
28.328469029399997
],
[
0,
0,
13.506343633199995
],
[
1.7395679988891264,
1.004339999401421,
20.918767760999998
],
[
1.7395679988891264,
1.004339999401421,
29.95318321656
],
[
1.7395679988891264,
1.004339999401421,
26.70519635604
]
] |
[
[
3.4791359977782537,
0,
9.855590162810006e-16
],
[
-1.7395679988891277,
3.013019998204263,
2.1303562973738873e-16
],
[
0,
0,
32.03364
]
] |
[
52,
52,
52,
52,
42,
42,
42,
34,
34
] |
[
1,
1,
1
] | -0.675291
| 0.8991
| 0.02509
| 156
| 156
|
[
"Mo",
"Se",
"Te"
] |
mp-23
|
mp-23
|
Ni
|
# generated using pymatgen
data_Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47897354
_cell_length_b 2.47897354
_cell_length_c 2.47897354
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni
_chemical_formula_sum Ni1
_cell_volume 10.77210742
_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 Ni0 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50579800
_cell_length_b 3.50579800
_cell_length_c 3.50579800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni
_chemical_formula_sum Ni4
_cell_volume 43.08842971
_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
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
]
] |
[
[
2.1468540609494395,
0,
1.2394867699999998
],
[
0.7156180203164793,
2.0240734196203016,
1.2394867699999996
],
[
0,
0,
2.4789735399999997
]
] |
[
28
] |
[
1,
1,
1
] | 0
| 0
| 0
| 225
| 225
|
[
"Ni"
] |
mp-1102475
|
mp-1102475
|
Ce2NiGe3
|
# generated using pymatgen
data_Ce2NiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17024700
_cell_length_b 8.31209150
_cell_length_c 8.31209155
_cell_angle_alpha 120.31040922
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2NiGe3
_chemical_formula_sum 'Ce4 Ni2 Ge6'
_cell_volume 248.74027054
_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
Ce Ce0 1 0.50000000 0.00003000 0.00003000 1
Ce Ce1 1 0.50000000 0.00004600 0.50165100 1
Ce Ce2 1 0.50000000 0.49830300 0.49830300 1
Ce Ce3 1 0.50000000 0.50165100 0.00004600 1
Ni Ni4 1 0.00000000 0.66637200 0.33364300 1
Ni Ni5 1 0.00000000 0.33364300 0.66637200 1
Ge Ge6 1 0.00000000 0.82767300 0.17334800 1
Ge Ge7 1 0.00000000 0.82604500 0.65420700 1
Ge Ge8 1 0.00000000 0.34583400 0.17294800 1
Ge Ge9 1 0.00000000 0.17334800 0.82767300 1
Ge Ge10 1 0.00000000 0.65420700 0.82604500 1
Ge Ge11 1 0.00000000 0.17294800 0.34583400 1
|
# generated using pymatgen
data_Ce2NiGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29257681
_cell_length_b 8.29257681
_cell_length_c 4.17024700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2NiGe3
_chemical_formula_sum 'Ce4 Ni2 Ge6'
_cell_volume 248.35414706
_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
Ce Ce0 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce2 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce3 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni4 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni5 1 0.66666667 0.33333333 0.00000000 1.0
Ge Ge6 1 0.65432500 0.82716250 0.00000000 1.0
Ge Ge7 1 0.17283750 0.34567500 0.00000000 1.0
Ge Ge8 1 0.17283750 0.82716250 0.00000000 1.0
Ge Ge9 1 0.34567500 0.17283750 0.00000000 1.0
Ge Ge10 1 0.82716250 0.17283750 0.00000000 1.0
Ge Ge11 1 0.82716250 0.65432500 0.00000000 1.0
|
[
[
2.0851235,
0.0002152758256386014,
-0.00012351323869316572
],
[
2.0851235,
3.599777773581001,
2.1040353333998554
],
[
2.0851235,
3.5757529914397326,
-2.0515672460194727
],
[
2.0851235,
0.00033008959931222874,
4.142515456176503
],
[
4.170247,
2.394175743117996,
4.1727733573849495
],
[
4.170247,
4.781792749414869,
0.022148429552588778
],
[
4.170247,
1.2439211274266753,
2.159589799228999
],
[
4.170247,
4.694498402118416,
4.190317475962218
],
[
4.170247,
1.2410507830848274,
6.1630016620800765
],
[
4.170247,
5.939266281125938,
2.031190177104359
],
[
4.170247,
5.927583979654616,
-1.9725832627030513
],
[
4.170247,
2.4816566627966687,
0.013208338060452584
]
] |
[
[
4.170247,
0,
2.553539820101926e-16
],
[
-4.393947513368615e-16,
7.175860854620046,
-4.117107956443114
],
[
0,
0,
8.3120915
]
] |
[
58,
58,
58,
58,
28,
28,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.710839
| 0
| 0.008279
| 191
| 191
|
[
"Ce",
"Ge",
"Ni"
] |
mp-863705
|
mp-863705
|
Pm2MgGa
|
# generated using pymatgen
data_Pm2MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29934813
_cell_length_b 5.29934813
_cell_length_c 5.29934813
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2MgGa
_chemical_formula_sum 'Pm2 Mg1 Ga1'
_cell_volume 105.23309760
_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
Pm Pm0 1 0.75000000 0.75000000 0.75000000 1
Pm Pm1 1 0.25000000 0.25000000 0.25000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Pm2MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49441000
_cell_length_b 7.49441000
_cell_length_c 7.49441000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2MgGa
_chemical_formula_sum 'Pm8 Mg4 Ga4'
_cell_volume 420.93238993
_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
Pm Pm0 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm1 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm2 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm3 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm4 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm5 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm6 1 0.25000000 0.75000000 0.25000000 1.0
Pm Pm7 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.5297900346925197,
1.0817249073226844,
2.649674065
],
[
4.589370104077559,
3.2451747219680533,
7.949022195000001
],
[
0,
0,
0
],
[
3.0595800693850395,
2.1634498146453693,
5.299348130000001
]
] |
[
[
4.58937010407756,
0,
2.6496740650000006
],
[
1.5297900346925188,
4.326899629290738,
2.6496740650000015
],
[
0,
0,
5.299348129999999
]
] |
[
61,
61,
12,
31
] |
[
1,
1,
1
] | -0.339016
| 0
| 0
| 225
| 225
|
[
"Pm",
"Mg",
"Ga"
] |
mp-5309
|
mp-5309
|
KAuF4
|
# generated using pymatgen
data_KAuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25491940
_cell_length_b 7.25491940
_cell_length_c 7.25491940
_cell_angle_alpha 129.46780949
_cell_angle_beta 129.46780949
_cell_angle_gamma 74.25900409
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAuF4
_chemical_formula_sum 'K2 Au2 F8'
_cell_volume 221.85037389
_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
K K0 1 0.25000000 0.25000000 0.00000000 1
K K1 1 0.75000000 0.75000000 0.00000000 1
Au Au2 1 0.50000000 0.00000000 0.50000000 1
Au Au3 1 0.00000000 0.50000000 0.50000000 1
F F4 1 0.45905400 0.95905400 0.17951200 1
F F5 1 0.22045800 0.72045800 0.17951200 1
F F6 1 0.54094600 0.04094600 0.82048800 1
F F7 1 0.04094600 0.22045800 0.50000000 1
F F8 1 0.77954200 0.27954200 0.82048800 1
F F9 1 0.27954200 0.45905400 0.50000000 1
F F10 1 0.95905400 0.77954200 0.50000000 1
F F11 1 0.72045800 0.54094600 0.50000000 1
|
# generated using pymatgen
data_KAuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19313000
_cell_length_b 6.19313000
_cell_length_c 11.56830600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAuF4
_chemical_formula_sum 'K4 Au4 F16'
_cell_volume 443.70074752
_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
K K0 1 0.00000000 0.00000000 0.25000000 1.0
K K1 1 0.50000000 0.50000000 0.25000000 1.0
K K2 1 0.50000000 0.50000000 0.75000000 1.0
K K3 1 0.00000000 0.00000000 0.75000000 1.0
Au Au4 1 0.50000000 0.00000000 0.50000000 1.0
Au Au5 1 0.00000000 0.50000000 0.50000000 1.0
Au Au6 1 0.00000000 0.50000000 0.00000000 1.0
Au Au7 1 0.50000000 0.00000000 0.00000000 1.0
F F8 1 0.33975600 0.83975600 0.38070200 1.0
F F9 1 0.83975600 0.33975600 0.11929800 1.0
F F10 1 0.16024400 0.66024400 0.11929800 1.0
F F11 1 0.66024400 0.83975600 0.11929800 1.0
F F12 1 0.66024400 0.16024400 0.38070200 1.0
F F13 1 0.16024400 0.33975600 0.38070200 1.0
F F14 1 0.83975600 0.66024400 0.38070200 1.0
F F15 1 0.33975600 0.16024400 0.11929800 1.0
F F16 1 0.83975600 0.33975600 0.88070200 1.0
F F17 1 0.33975600 0.83975600 0.61929800 1.0
F F18 1 0.66024400 0.16024400 0.61929800 1.0
F F19 1 0.16024400 0.33975600 0.61929800 1.0
F F20 1 0.16024400 0.66024400 0.88070200 1.0
F F21 1 0.66024400 0.83975600 0.88070200 1.0
F F22 1 0.33975600 0.16024400 0.88070200 1.0
F F23 1 0.83975600 0.66024400 0.61929800 1.0
|
[
[
1.0882660760233407,
1.364985101488473,
2.305775162214523
],
[
3.264798228070023,
4.094955304465419,
-0.337593913356433
],
[
1.5527313276144448,
5.459940405953893,
3.2898657863691176
],
[
4.9768651285256,
2.7299702029769466,
3.289865786918019
],
[
2.222251048242234,
1.5262826609611633,
-0.22138707647947004
],
[
1.183627317542774,
0.2235627198621877,
4.832937401105585
],
[
2.130813255851129,
3.9336577449927304,
2.1895683253375617
],
[
-0.44556025343683,
2.9535329228391345,
3.9857693324410155
],
[
3.16943698655059,
5.236377686091705,
-2.8647561522474945
],
[
0.5930634772626302,
4.256252863938109,
-1.0685551451440394
],
[
4.798624557530193,
2.506407483114758,
-2.017588083582925
],
[
3.7600008268307334,
1.203687542015783,
3.036736394002131
]
] |
[
[
5.600665952957837,
0,
-2.6433690750220533
],
[
-1.2476016488644739,
5.459940405953893,
-2.643369076119856
],
[
0,
0,
7.2549194
]
] |
[
19,
19,
79,
79,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.074933
| 2.4155
| 0
| 140
| 140
|
[
"K",
"Au",
"F"
] |
mp-1216983
|
mp-1216983
|
U2MnCoSe6
|
# generated using pymatgen
data_U2MnCoSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89247000
_cell_length_b 6.12686479
_cell_length_c 9.29834915
_cell_angle_alpha 90.73026575
_cell_angle_beta 90.00000000
_cell_angle_gamma 71.47877478
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2MnCoSe6
_chemical_formula_sum 'U2 Mn1 Co1 Se6'
_cell_volume 210.24849901
_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
U U0 1 0.73354300 0.53291400 0.25497000 1
U U1 1 0.26645700 0.46708600 0.74503000 1
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1
Co Co3 1 0.50000000 0.00000000 0.50000000 1
Se Se4 1 0.14476400 0.71047300 0.05484900 1
Se Se5 1 0.85523600 0.28952700 0.94515100 1
Se Se6 1 0.13487900 0.73024200 0.45364600 1
Se Se7 1 0.86512100 0.26975800 0.54635400 1
Se Se8 1 0.41523800 0.16952400 0.26037300 1
Se Se9 1 0.58476200 0.83047600 0.73962700 1
|
# generated using pymatgen
data_U2MnCoSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.61906046
_cell_length_b 3.89247000
_cell_length_c 9.29834915
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.77015747
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2MnCoSe6
_chemical_formula_sum 'U4 Mn2 Co2 Se12'
_cell_volume 420.49699797
_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
U U0 1 0.73354300 0.00000000 0.74503000 1.0
U U1 1 0.76645700 0.50000000 0.25497000 1.0
U U2 1 0.23354300 0.50000000 0.74503000 1.0
U U3 1 0.26645700 0.00000000 0.25497000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.00000000 1.0
Co Co6 1 0.00000000 0.50000000 0.50000000 1.0
Co Co7 1 0.50000000 0.00000000 0.50000000 1.0
Se Se8 1 0.64476350 0.50000000 0.94515100 1.0
Se Se9 1 0.85523650 0.00000000 0.05484900 1.0
Se Se10 1 0.63487900 0.50000000 0.54635400 1.0
Se Se11 1 0.86512100 0.00000000 0.45364600 1.0
Se Se12 1 0.91523800 0.50000000 0.73962700 1.0
Se Se13 1 0.58476200 0.00000000 0.26037300 1.0
Se Se14 1 0.14476350 0.00000000 0.94515100 1.0
Se Se15 1 0.35523650 0.50000000 0.05484900 1.0
Se Se16 1 0.13487900 0.00000000 0.54635400 1.0
Se Se17 1 0.36512100 0.50000000 0.45364600 1.0
Se Se18 1 0.41523800 0.00000000 0.73962700 1.0
Se Se19 1 0.08476200 0.50000000 0.26037300 1.0
|
[
[
4.504053681061837e-10,
3.0957003032010744,
2.329185842794747
],
[
1.9462350003947695,
2.7133050957959015,
6.891075210475288
],
[
1.946235,
0,
9.29834915
],
[
1.946235,
0,
4.649174575
],
[
1.9462369468354743,
4.127141492841578,
0.4545256681803218
],
[
-0.000001945990299113847,
1.6818639061553973,
8.765735385089712
],
[
1.9462350006171822,
4.241979720574348,
4.161135690568617
],
[
2.2799257564011697e-10,
1.5670256784226262,
5.059125362701418
],
[
1.946235000143277,
0.9847658312595634,
2.4078012567229
],
[
7.018967002016648e-10,
4.824239567737412,
6.812459796547136
]
] |
[
[
3.89247,
0,
2.383450463138549e-16
],
[
-1.9462349991548251,
5.809005398996976,
-0.07808809672996497
],
[
0,
0,
9.29834915
]
] |
[
92,
92,
25,
27,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.076955
| 0
| 0.028323
| 12
| 12
|
[
"Co",
"Mn",
"Se",
"U"
] |
mp-1079203
|
mp-1079203
|
NdGe2Pd
|
# generated using pymatgen
data_NdGe2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96524159
_cell_length_b 8.96524159
_cell_length_c 4.42003600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.92372483
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdGe2Pd
_chemical_formula_sum 'Nd2 Ge4 Pd2'
_cell_volume 167.20324482
_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
Nd Nd0 1 0.89250700 0.10749300 0.25000000 1
Nd Nd1 1 0.10749300 0.89250700 0.75000000 1
Ge Ge2 1 0.53627400 0.46372600 0.25000000 1
Ge Ge3 1 0.46372600 0.53627400 0.75000000 1
Ge Ge4 1 0.25227100 0.74772900 0.25000000 1
Ge Ge5 1 0.74772900 0.25227100 0.75000000 1
Pd Pd6 1 0.67720000 0.32280000 0.25000000 1
Pd Pd7 1 0.32280000 0.67720000 0.75000000 1
|
# generated using pymatgen
data_NdGe2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34935600
_cell_length_b 17.39498001
_cell_length_c 4.42003600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdGe2Pd
_chemical_formula_sum 'Nd4 Ge8 Pd4'
_cell_volume 334.40648986
_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
Nd Nd0 1 0.50000000 0.60749300 0.25000000 1.0
Nd Nd1 1 0.00000000 0.89250700 0.75000000 1.0
Nd Nd2 1 0.00000000 0.10749300 0.25000000 1.0
Nd Nd3 1 0.50000000 0.39250700 0.75000000 1.0
Ge Ge4 1 0.50000000 0.96372600 0.25000000 1.0
Ge Ge5 1 0.00000000 0.53627400 0.75000000 1.0
Ge Ge6 1 0.00000000 0.74772900 0.25000000 1.0
Ge Ge7 1 0.50000000 0.75227100 0.75000000 1.0
Ge Ge8 1 0.00000000 0.46372600 0.25000000 1.0
Ge Ge9 1 0.50000000 0.03627400 0.75000000 1.0
Ge Ge10 1 0.50000000 0.24772900 0.25000000 1.0
Ge Ge11 1 0.00000000 0.25227100 0.75000000 1.0
Pd Pd12 1 0.50000000 0.82280000 0.25000000 1.0
Pd Pd13 1 0.00000000 0.67720000 0.75000000 1.0
Pd Pd14 1 0.00000000 0.32280000 0.25000000 1.0
Pd Pd15 1 0.50000000 0.17720000 0.75000000 1.0
|
[
[
3.765897791378131,
1.1050089999999997,
6.096233436411555
],
[
0.4535624384891206,
3.3150269999999997,
1.8139948874508063
],
[
2.26278681531183,
1.1050089999999997,
0.08463416258662408
],
[
1.956673414555421,
3.3150269999999997,
7.825594161275737
],
[
1.0644474516488411,
1.1050089999999997,
4.257191670639973
],
[
3.15501277821841,
3.3150269999999997,
3.6530366532223897
],
[
2.8574184676661027,
1.1050089999999997,
2.4628266356675916
],
[
1.3620417622011487,
3.3150269999999997,
5.44740168819477
]
] |
[
[
4.219460229867251,
0,
-1.0550132661376384
],
[
7.107960003986121e-16,
4.420036,
2.706491469758035e-16
],
[
0,
0,
8.96524159
]
] |
[
60,
60,
32,
32,
32,
32,
46,
46
] |
[
1,
1,
1
] | -0.785191
| 0
| 0
| 63
| 63
|
[
"Ge",
"Nd",
"Pd"
] |
mp-1105566
|
mp-1105566
|
KLaMnWO6
|
# generated using pymatgen
data_KLaMnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72759320
_cell_length_b 5.76225300
_cell_length_c 8.26377585
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.45067436
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLaMnWO6
_chemical_formula_sum 'K2 La2 Mn2 W2 O12'
_cell_volume 272.72790817
_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
K K0 1 0.24310600 0.75769500 0.00073800 1
K K1 1 0.75689400 0.25769500 0.99926200 1
La La2 1 0.24929000 0.80766600 0.49993400 1
La La3 1 0.75071000 0.30766600 0.50006600 1
Mn Mn4 1 0.74623900 0.77516900 0.24406600 1
Mn Mn5 1 0.25376100 0.27516900 0.75593400 1
W W6 1 0.75754500 0.76926800 0.75034400 1
W W7 1 0.24245500 0.26926800 0.24965600 1
O O8 1 0.54231800 0.02751900 0.69322400 1
O O9 1 0.45768200 0.52751900 0.30677600 1
O O10 1 0.51078100 0.05906100 0.30747100 1
O O11 1 0.48921900 0.55906100 0.69252900 1
O O12 1 0.97875000 0.47200800 0.24603400 1
O O13 1 0.02125000 0.97200800 0.75396600 1
O O14 1 0.95004300 0.49390000 0.75691700 1
O O15 1 0.04995700 0.99390000 0.24308300 1
O O16 1 0.82574600 0.74682600 0.50548000 1
O O17 1 0.17425400 0.24682600 0.49452000 1
O O18 1 0.70737000 0.77427700 0.97462900 1
O O19 1 0.29263000 0.27427700 0.02537100 1
|
# generated using pymatgen
data_KLaMnWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72759320
_cell_length_b 5.76225300
_cell_length_c 8.26377585
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.45067436
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KLaMnWO6
_chemical_formula_sum 'K2 La2 Mn2 W2 O12'
_cell_volume 272.72790797
_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
K K0 1 0.75689400 0.24230500 0.99926200 1.0
K K1 1 0.24310600 0.74230500 0.00073800 1.0
La La2 1 0.75071000 0.19233400 0.50006600 1.0
La La3 1 0.24929000 0.69233400 0.49993400 1.0
Mn Mn4 1 0.25376100 0.22483100 0.75593400 1.0
Mn Mn5 1 0.74623900 0.72483100 0.24406600 1.0
W W6 1 0.24245500 0.23073200 0.24965600 1.0
W W7 1 0.75754500 0.73073200 0.75034400 1.0
O O8 1 0.45768200 0.97248100 0.30677600 1.0
O O9 1 0.54231800 0.47248100 0.69322400 1.0
O O10 1 0.48921900 0.94093900 0.69252900 1.0
O O11 1 0.51078100 0.44093900 0.30747100 1.0
O O12 1 0.02125000 0.52799200 0.75396600 1.0
O O13 1 0.97875000 0.02799200 0.24603400 1.0
O O14 1 0.04995700 0.50610000 0.24308300 1.0
O O15 1 0.95004300 0.00610000 0.75691700 1.0
O O16 1 0.17425400 0.25317400 0.49452000 1.0
O O17 1 0.82574600 0.75317400 0.50548000 1.0
O O18 1 0.29263000 0.22572300 0.02537100 1.0
O O19 1 0.70737000 0.72572300 0.97462900 1.0
|
[
[
1.3923691983958466,
4.3660302868350005,
-0.004853589317989241
],
[
4.335046819291281,
1.4849037868350001,
8.223578079436747
],
[
1.427787539049224,
4.653975831498,
4.120111662289105
],
[
4.299628478637904,
1.772849331498,
4.098612827829652
],
[
4.2740212016228245,
4.4667198957570005,
1.9832876348596813
],
[
1.4533948160643033,
1.585593395757,
6.235436855259076
],
[
4.338775367118796,
4.432716840804,
6.166546193971164
],
[
1.3886406505683326,
1.5515903408040002,
2.052178296147593
],
[
3.106080799880048,
0.158571440307,
5.704215586452324
],
[
2.62133521780708,
3.039697940307,
2.514508903666433
],
[
2.925455280930249,
0.34032442443300004,
2.517860045723849
],
[
2.8019607367568793,
3.2214509244330003,
5.700864444394908
],
[
5.605708427311277,
2.719829514024,
1.9890758089951335
],
[
0.12170759037585113,
5.600956014024,
6.229648681123624
],
[
5.441291495691532,
2.8459767567000003,
6.2121916959587935
],
[
0.2861245219955955,
5.7271032567,
2.006532794159963
],
[
4.729390866941075,
4.303400358978,
4.139972436441504
],
[
0.9980251507460527,
1.422273858978,
4.078752053677254
],
[
4.051402268431344,
4.4615799660810005,
8.022247612470455
],
[
1.6760137492557843,
1.5804534660810001,
0.1964768776483019
]
] |
[
[
5.727416017687128,
0,
-0.045051359881243196
],
[
-3.5283623461636168e-16,
5.762253,
3.5283623461636168e-16
],
[
0,
0,
8.26377585
]
] |
[
19,
19,
57,
57,
25,
25,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.688559
| 2.4917
| 0
| 4
| 4
|
[
"K",
"La",
"Mn",
"O",
"W"
] |
mp-1218407
|
mp-1218407
|
Sr4MnRuO8
|
# generated using pymatgen
data_Sr4MnRuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92694300
_cell_length_b 3.92694300
_cell_length_c 12.68084400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4MnRuO8
_chemical_formula_sum 'Sr4 Mn1 Ru1 O8'
_cell_volume 195.54979043
_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
Sr Sr0 1 0.50000000 0.50000000 0.13770800 1
Sr Sr1 1 0.00000000 0.00000000 0.65207800 1
Sr Sr2 1 0.00000000 0.00000000 0.34792200 1
Sr Sr3 1 0.50000000 0.50000000 0.86229200 1
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1
Ru Ru5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.50000000 0.00000000 0.50000000 1
O O7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.50000000 0.00000000 0.00000000 1
O O9 1 0.00000000 0.50000000 0.50000000 1
O O10 1 0.50000000 0.50000000 0.33888600 1
O O11 1 0.00000000 0.00000000 0.84190300 1
O O12 1 0.00000000 0.00000000 0.15809700 1
O O13 1 0.50000000 0.50000000 0.66111400 1
|
# generated using pymatgen
data_Sr4MnRuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92694300
_cell_length_b 3.92694300
_cell_length_c 12.68084400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4MnRuO8
_chemical_formula_sum 'Sr4 Mn1 Ru1 O8'
_cell_volume 195.54979043
_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
Sr Sr0 1 0.50000000 0.50000000 0.13770800 1.0
Sr Sr1 1 0.00000000 0.00000000 0.65207800 1.0
Sr Sr2 1 0.00000000 0.00000000 0.34792200 1.0
Sr Sr3 1 0.50000000 0.50000000 0.86229200 1.0
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.50000000 0.00000000 0.50000000 1.0
O O7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.50000000 0.00000000 0.00000000 1.0
O O9 1 0.00000000 0.50000000 0.50000000 1.0
O O10 1 0.50000000 0.50000000 0.33888600 1.0
O O11 1 0.00000000 0.00000000 0.84190300 1.0
O O12 1 0.00000000 0.00000000 0.15809700 1.0
O O13 1 0.50000000 0.50000000 0.66111400 1.0
|
[
[
1.9634714999999998,
1.9634715,
1.7462536655520002
],
[
0,
0,
8.268899393832001
],
[
0,
0,
4.411944606168
],
[
1.9634714999999998,
1.9634715,
10.934590334448
],
[
0,
0,
0
],
[
1.9634714999999998,
1.9634715,
6.340422
],
[
1.9634715,
0,
6.340422
],
[
-1.2022795438460261e-16,
1.9634715,
1.2022795438460261e-16
],
[
1.9634715,
0,
1.2022795438460261e-16
],
[
-1.2022795438460261e-16,
1.9634715,
6.340422
],
[
1.9634714999999998,
1.9634715,
4.297360499784
],
[
0,
0,
10.676040606132
],
[
0,
0,
2.004803393868
],
[
1.9634714999999998,
1.9634715,
8.383483500216
]
] |
[
[
3.926943,
0,
2.4045590876920523e-16
],
[
-2.4045590876920523e-16,
3.926943,
2.4045590876920523e-16
],
[
0,
0,
12.680844
]
] |
[
38,
38,
38,
38,
25,
44,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.596342
| 0
| 0.015768
| 123
| 123
|
[
"Mn",
"O",
"Ru",
"Sr"
] |
mp-675739
|
mp-675739
|
Ce5CuSe8
|
# generated using pymatgen
data_Ce5CuSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67891856
_cell_length_b 7.67891856
_cell_length_c 7.67891856
_cell_angle_alpha 110.44649867
_cell_angle_beta 110.44649867
_cell_angle_gamma 107.53779337
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce5CuSe8
_chemical_formula_sum 'Ce5 Cu1 Se8'
_cell_volume 348.26416278
_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
Ce Ce0 1 0.11612500 0.23942500 0.62225500 1
Ce Ce1 1 0.25000000 0.75000000 0.50000000 1
Ce Ce2 1 0.61717000 0.49387000 0.37774500 1
Ce Ce3 1 0.50613000 0.88387500 0.12330000 1
Ce Ce4 1 0.76057500 0.38283000 0.87670000 1
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1
Se Se6 1 0.86449000 0.76379500 0.26087500 1
Se Se7 1 0.39638500 0.13551000 0.89930500 1
Se Se8 1 0.02264200 0.65191100 0.75789800 1
Se Se9 1 0.23620500 0.49707900 0.10069500 1
Se Se10 1 0.34808900 0.10598700 0.37073100 1
Se Se11 1 0.50292100 0.60361500 0.73912500 1
Se Se12 1 0.73525600 0.97735800 0.62926900 1
Se Se13 1 0.89401300 0.26474400 0.24210200 1
|
# generated using pymatgen
data_Ce5CuSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75980800
_cell_length_b 8.75980800
_cell_length_c 9.07715200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce5CuSe8
_chemical_formula_sum 'Ce10 Cu2 Se16'
_cell_volume 696.52832632
_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
Ce Ce0 1 0.62722250 0.24947750 0.13335250 1.0
Ce Ce1 1 0.00000000 0.50000000 0.25000000 1.0
Ce Ce2 1 0.87277750 0.25052250 0.63335250 1.0
Ce Ce3 1 0.74947750 0.87277750 0.36664750 1.0
Ce Ce4 1 0.75052250 0.62722250 0.86664750 1.0
Ce Ce5 1 0.12722250 0.74947750 0.63335250 1.0
Ce Ce6 1 0.50000000 0.00000000 0.75000000 1.0
Ce Ce7 1 0.37277750 0.75052250 0.13335250 1.0
Ce Ce8 1 0.24947750 0.37277750 0.86664750 1.0
Ce Ce9 1 0.25052250 0.12722250 0.36664750 1.0
Cu Cu10 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu11 1 0.50000000 0.50000000 0.50000000 1.0
Se Se12 1 0.91991000 0.18078500 0.31629500 1.0
Se Se13 1 0.68078500 0.58009000 0.18370500 1.0
Se Se14 1 0.30641650 0.06431450 0.04167250 1.0
Se Se15 1 0.81921500 0.91991000 0.68370500 1.0
Se Se16 1 0.93568550 0.30641650 0.95832750 1.0
Se Se17 1 0.58009000 0.31921500 0.81629500 1.0
Se Se18 1 0.56431450 0.19358350 0.45832750 1.0
Se Se19 1 0.19358350 0.43568550 0.54167250 1.0
Se Se20 1 0.41991000 0.68078500 0.81629500 1.0
Se Se21 1 0.18078500 0.08009000 0.68370500 1.0
Se Se22 1 0.80641650 0.56431450 0.54167250 1.0
Se Se23 1 0.31921500 0.41991000 0.18370500 1.0
Se Se24 1 0.43568550 0.80641650 0.45832750 1.0
Se Se25 1 0.08009000 0.81921500 0.31629500 1.0
Se Se26 1 0.06431450 0.69358350 0.95832750 1.0
Se Se27 1 0.69358350 0.93568550 0.04167250 1.0
|
[
[
0.41863592750752565,
3.8902224762915636,
1.3510024268690635
],
[
2.66618382452623,
1.5758310013009236,
3.8394592801495264
],
[
4.044581964238159,
0.7319735001042791,
-0.09937638693006276
],
[
3.4744247253904788,
4.794150655257798,
-1.1719382249299266
],
[
-0.9984469032776965,
3.190301378753746,
5.285305175751474
],
[
0,
0,
0
],
[
3.4444575934997532,
3.1700677086970415,
1.4886907573058261
],
[
-0.1554767128577483,
1.488876646649138,
3.000362064039229
],
[
-1.5887236555474102,
5.635253603864169,
-0.6851696915982989
],
[
4.993878793974556,
2.4985367824786606,
-2.289015329248967
],
[
1.7884516099164725,
4.634556794770047,
4.115712940412915
],
[
-1.3436602352185107,
5.449160569258541,
3.164965491508589
],
[
1.3706411503637395,
2.1941177496473485,
-0.9860711042675525
],
[
5.368826609125664,
0.14271986212582216,
2.920520846213484
]
] |
[
[
7.195137441175689,
0,
-2.6824964947821646
],
[
-3.725539584246456,
6.3033240052036925,
-2.31392556983756
],
[
0,
0,
7.678918559999999
]
] |
[
58,
58,
58,
58,
58,
29,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.854973
| 0
| 0.065373
| 82
| 82
|
[
"Ce",
"Cu",
"Se"
] |
mp-1185265
|
mp-1185265
|
Li3Sn
|
# generated using pymatgen
data_Li3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64941801
_cell_length_b 4.64941801
_cell_length_c 4.64941801
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Sn
_chemical_formula_sum 'Li3 Sn1'
_cell_volume 71.06909440
_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 Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.75000000 0.75000000 0.75000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57527001
_cell_length_b 6.57527001
_cell_length_c 6.57527001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Sn
_chemical_formula_sum 'Li12 Sn4'
_cell_volume 284.27637851
_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
Li Li0 1 0.75000000 0.25000000 0.75000000 1.0
Li Li1 1 0.75000000 0.25000000 0.25000000 1.0
Li Li2 1 0.00000000 0.50000000 0.00000000 1.0
Li Li3 1 0.75000000 0.75000000 0.25000000 1.0
Li Li4 1 0.75000000 0.75000000 0.75000000 1.0
Li Li5 1 0.00000000 0.00000000 0.50000000 1.0
Li Li6 1 0.25000000 0.25000000 0.25000000 1.0
Li Li7 1 0.25000000 0.25000000 0.75000000 1.0
Li Li8 1 0.50000000 0.50000000 0.50000000 1.0
Li Li9 1 0.25000000 0.75000000 0.75000000 1.0
Li Li10 1 0.25000000 0.75000000 0.25000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn12 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn13 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn14 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.02651410947289,
2.8471754313515936,
6.9741270150000005
],
[
1.342171369824297,
0.9490584771171975,
2.324709005
],
[
2.684342739648593,
1.8981169542343959,
4.649418009999999
],
[
0,
0,
0
]
] |
[
[
4.026514109472891,
0,
2.3247090050000003
],
[
1.3421713698242972,
3.7962339084687917,
2.3247090050000003
],
[
0,
0,
4.64941801
]
] |
[
3,
3,
3,
50
] |
[
1,
1,
1
] | -0.385154
| 0
| 0
| 225
| 225
|
[
"Li",
"Sn"
] |
mp-1189822
|
mp-1189822
|
Na3NpO6
|
# generated using pymatgen
data_Na3NpO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99707932
_cell_length_b 5.99707932
_cell_length_c 11.71177467
_cell_angle_alpha 66.92473019
_cell_angle_beta 66.92473019
_cell_angle_gamma 57.51266738
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3NpO6
_chemical_formula_sum 'Na6 Np2 O12'
_cell_volume 317.81247208
_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
Na Na0 1 0.59473200 0.34078600 0.49766800 1
Na Na1 1 0.34078600 0.59473200 0.99766800 1
Na Na2 1 0.05277300 0.77133700 0.31611400 1
Na Na3 1 0.83956600 0.61578200 0.68550000 1
Na Na4 1 0.77133700 0.05277300 0.81611400 1
Na Na5 1 0.61578200 0.83956600 0.18550000 1
Np Np6 1 0.26643300 0.01301000 0.50080300 1
Np Np7 1 0.01301000 0.26643300 0.00080300 1
O O8 1 0.04898000 0.33760600 0.39096700 1
O O9 1 0.48010300 0.68486000 0.61056700 1
O O10 1 0.33760600 0.04898000 0.89096700 1
O O11 1 0.68486000 0.48010300 0.11056700 1
O O12 1 0.59767300 0.04806600 0.39586000 1
O O13 1 0.19427000 0.23533800 0.60880900 1
O O14 1 0.04806600 0.59767300 0.89586000 1
O O15 1 0.23533800 0.19427000 0.10880900 1
O O16 1 0.34711500 0.78381500 0.39091900 1
O O17 1 0.92598800 0.98535700 0.60721600 1
O O18 1 0.78381500 0.34711500 0.89091900 1
O O19 1 0.98535700 0.92598800 0.10721600 1
|
# generated using pymatgen
data_Na3NpO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77021800
_cell_length_b 10.51496199
_cell_length_c 20.95230980
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3NpO6
_chemical_formula_sum 'Na24 Np8 O48'
_cell_volume 1271.25254461
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.15709700 0.50000000 1.0
Na Na1 1 0.25000000 0.90709700 0.25000000 1.0
Na Na2 1 0.48428200 0.30357800 0.59063300 1.0
Na Na3 1 0.51571800 0.30357800 0.40936700 1.0
Na Na4 1 0.76571800 0.05357800 0.34063300 1.0
Na Na5 1 0.23428200 0.05357800 0.65936700 1.0
Na Na6 1 0.00000000 0.65709700 0.00000000 1.0
Na Na7 1 0.25000000 0.40709700 0.75000000 1.0
Na Na8 1 0.48428200 0.80357800 0.09063300 1.0
Na Na9 1 0.51571800 0.80357800 0.90936700 1.0
Na Na10 1 0.76571800 0.55357800 0.84063300 1.0
Na Na11 1 0.23428200 0.55357800 0.15936700 1.0
Na Na12 1 0.50000000 0.65709700 0.50000000 1.0
Na Na13 1 0.75000000 0.40709700 0.25000000 1.0
Na Na14 1 0.98428200 0.80357800 0.59063300 1.0
Na Na15 1 0.01571800 0.80357800 0.40936700 1.0
Na Na16 1 0.26571800 0.55357800 0.34063300 1.0
Na Na17 1 0.73428200 0.55357800 0.65936700 1.0
Na Na18 1 0.50000000 0.15709700 0.00000000 1.0
Na Na19 1 0.75000000 0.90709700 0.75000000 1.0
Na Na20 1 0.98428200 0.30357800 0.09063300 1.0
Na Na21 1 0.01571800 0.30357800 0.90936700 1.0
Na Na22 1 0.26571800 0.05357800 0.84063300 1.0
Na Na23 1 0.73428200 0.05357800 0.15936700 1.0
Np Np24 1 0.50000000 0.98356700 0.50000000 1.0
Np Np25 1 0.75000000 0.23356700 0.75000000 1.0
Np Np26 1 0.50000000 0.48356700 0.00000000 1.0
Np Np27 1 0.75000000 0.73356700 0.25000000 1.0
Np Np28 1 0.00000000 0.48356700 0.50000000 1.0
Np Np29 1 0.25000000 0.73356700 0.75000000 1.0
Np Np30 1 0.00000000 0.98356700 0.00000000 1.0
Np Np31 1 0.25000000 0.23356700 0.25000000 1.0
O O32 1 0.76931300 0.98491350 0.55320650 1.0
O O33 1 0.23068700 0.98491350 0.44679350 1.0
O O34 1 0.98068700 0.23491350 0.30320650 1.0
O O35 1 0.01931300 0.23491350 0.69679350 1.0
O O36 1 0.85019650 0.35289050 0.55076000 1.0
O O37 1 0.14980350 0.35289050 0.44924000 1.0
O O38 1 0.39980350 0.10289050 0.30076000 1.0
O O39 1 0.60019650 0.10289050 0.69924000 1.0
O O40 1 0.34335000 0.11276550 0.55323050 1.0
O O41 1 0.65665000 0.11276550 0.44676950 1.0
O O42 1 0.40665000 0.36276550 0.30323050 1.0
O O43 1 0.59335000 0.36276550 0.69676950 1.0
O O44 1 0.76931300 0.48491350 0.05320650 1.0
O O45 1 0.23068700 0.48491350 0.94679350 1.0
O O46 1 0.98068700 0.73491350 0.80320650 1.0
O O47 1 0.01931300 0.73491350 0.19679350 1.0
O O48 1 0.85019650 0.85289050 0.05076000 1.0
O O49 1 0.14980350 0.85289050 0.94924000 1.0
O O50 1 0.39980350 0.60289050 0.80076000 1.0
O O51 1 0.60019650 0.60289050 0.19924000 1.0
O O52 1 0.34335000 0.61276550 0.05323050 1.0
O O53 1 0.65665000 0.61276550 0.94676950 1.0
O O54 1 0.40665000 0.86276550 0.80323050 1.0
O O55 1 0.59335000 0.86276550 0.19676950 1.0
O O56 1 0.26931300 0.48491350 0.55320650 1.0
O O57 1 0.73068700 0.48491350 0.44679350 1.0
O O58 1 0.48068700 0.73491350 0.30320650 1.0
O O59 1 0.51931300 0.73491350 0.69679350 1.0
O O60 1 0.35019650 0.85289050 0.55076000 1.0
O O61 1 0.64980350 0.85289050 0.44924000 1.0
O O62 1 0.89980350 0.60289050 0.30076000 1.0
O O63 1 0.10019650 0.60289050 0.69924000 1.0
O O64 1 0.84335000 0.61276550 0.55323050 1.0
O O65 1 0.15665000 0.61276550 0.44676950 1.0
O O66 1 0.90665000 0.86276550 0.30323050 1.0
O O67 1 0.09335000 0.86276550 0.69676950 1.0
O O68 1 0.26931300 0.98491350 0.05320650 1.0
O O69 1 0.73068700 0.98491350 0.94679350 1.0
O O70 1 0.48068700 0.23491350 0.80320650 1.0
O O71 1 0.51931300 0.23491350 0.19679350 1.0
O O72 1 0.35019650 0.35289050 0.05076000 1.0
O O73 1 0.64980350 0.35289050 0.94924000 1.0
O O74 1 0.89980350 0.10289050 0.80076000 1.0
O O75 1 0.10019650 0.10289050 0.19924000 1.0
O O76 1 0.84335000 0.11276550 0.05323050 1.0
O O77 1 0.15665000 0.11276550 0.94676950 1.0
O O78 1 0.90665000 0.36276550 0.80323050 1.0
O O79 1 0.09335000 0.36276550 0.19676950 1.0
|
[
[
3.4708358561156603,
2.9800076031892986,
6.3699266751320085
],
[
3.4942151738076532,
0.3512726008875744,
11.80387514324073
],
[
6.680091647123772,
4.520246530677934,
5.284218458589898
],
[
5.812988274362506,
4.516965869395061,
9.059224718797745
],
[
1.2932915597245627,
1.8915115283762105,
9.228215944402967
],
[
5.668573089976,
1.888230867093337,
3.5807918174423046
],
[
0.6830065052863994,
1.155350063391626,
5.632360104904232
],
[
3.4821763794605247,
3.78408506569335,
0.9757352015263251
],
[
2.496252564138406,
1.1695084301140228,
4.938257161418556
],
[
4.4336858239960115,
1.1801442919333356,
7.858055575035241
],
[
2.2799446166445976,
3.798243432415746,
10.317347740747474
],
[
4.683950288637393,
3.8088792942350587,
2.4994679760879075
],
[
2.930505329342444,
5.03876450988195,
5.119224493140805
],
[
3.9811617538715485,
5.055493779436596,
7.722548623218421
],
[
4.598679099624817,
2.4100295075802256,
11.006145575800033
],
[
2.3633459506767887,
2.4267587771348738,
1.8383445754861099
],
[
5.689086713306192,
2.5138645401711432,
5.8198862428848095
],
[
6.819423249455775,
2.5311511015462793,
8.481535215755589
],
[
4.649026922407715,
5.142599542472867,
10.972117456497747
],
[
7.87849704597796,
5.159886103848003,
3.3456918491698753
]
] |
[
[
5.563109279175745,
0,
1.5320675183758032
],
[
2.7787000626351417,
5.257470004603448,
0.7763990488003926
],
[
0,
0,
10.86617114897491
]
] |
[
11,
11,
11,
11,
11,
11,
93,
93,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.204398
| 0.0187
| 0.046773
| 43
| 43
|
[
"Na",
"Np",
"O"
] |
mp-1025495
|
mp-1025495
|
NdSi2Rh
|
# generated using pymatgen
data_NdSi2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63534804
_cell_length_b 8.63534804
_cell_length_c 4.22250300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.38699619
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSi2Rh
_chemical_formula_sum 'Nd2 Si4 Rh2'
_cell_volume 150.78788017
_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
Nd Nd0 1 0.60421100 0.39578900 0.25000000 1
Nd Nd1 1 0.39578900 0.60421100 0.75000000 1
Si Si2 1 0.96090700 0.03909300 0.25000000 1
Si Si3 1 0.03909300 0.96090700 0.75000000 1
Si Si4 1 0.24971800 0.75028200 0.25000000 1
Si Si5 1 0.75028200 0.24971800 0.75000000 1
Rh Rh6 1 0.81964400 0.18035600 0.25000000 1
Rh Rh7 1 0.18035600 0.81964400 0.75000000 1
|
# generated using pymatgen
data_NdSi2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26774400
_cell_length_b 16.73509200
_cell_length_c 4.22250300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdSi2Rh
_chemical_formula_sum 'Nd4 Si8 Rh4'
_cell_volume 301.57576038
_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
Nd Nd0 1 0.00000000 0.39578900 0.75000000 1.0
Nd Nd1 1 0.50000000 0.10421100 0.25000000 1.0
Nd Nd2 1 0.50000000 0.89578900 0.75000000 1.0
Nd Nd3 1 0.00000000 0.60421100 0.25000000 1.0
Si Si4 1 0.00000000 0.03909300 0.75000000 1.0
Si Si5 1 0.50000000 0.46090700 0.25000000 1.0
Si Si6 1 0.50000000 0.25028200 0.75000000 1.0
Si Si7 1 0.00000000 0.24971800 0.25000000 1.0
Si Si8 1 0.50000000 0.53909300 0.75000000 1.0
Si Si9 1 0.00000000 0.96090700 0.25000000 1.0
Si Si10 1 0.00000000 0.75028200 0.75000000 1.0
Si Si11 1 0.50000000 0.74971800 0.25000000 1.0
Rh Rh12 1 0.00000000 0.18035600 0.75000000 1.0
Rh Rh13 1 0.50000000 0.31964400 0.25000000 1.0
Rh Rh14 1 0.50000000 0.68035600 0.75000000 1.0
Rh Rh15 1 0.00000000 0.81964400 0.25000000 1.0
|
[
[
3.16687725,
1.6367424368997412,
6.418153304619481
],
[
1.0556257500000008,
2.498648988581364,
1.1625968911058209
],
[
3.1668772499999998,
0.161664856996333,
0.6339359283292073
],
[
1.055625750000001,
3.973726568484772,
6.9468142673960935
],
[
3.16687725,
3.102709749492814,
3.531298576496452
],
[
1.0556257500000006,
1.032681675988291,
4.049451619228851
],
[
3.1668772499999998,
0.7458426559340704,
2.9246706134024723
],
[
1.0556257500000008,
3.389548769547035,
4.656079582322831
]
] |
[
[
4.222503,
0,
2.585537391670048e-16
],
[
6.650216616594717e-16,
4.135391425481105,
-1.0545978442746977
],
[
0,
0,
8.63534804
]
] |
[
60,
60,
14,
14,
14,
14,
45,
45
] |
[
1,
1,
1
] | -0.922586
| 0
| 0.016963
| 63
| 63
|
[
"Nd",
"Rh",
"Si"
] |
mp-2250
|
mp-2250
|
ZrNi2
|
# generated using pymatgen
data_ZrNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92732370
_cell_length_b 4.92732370
_cell_length_c 4.92732370
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNi2
_chemical_formula_sum 'Zr2 Ni4'
_cell_volume 84.58985569
_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
Zr Zr0 1 0.50000000 0.50000000 0.50000000 1
Zr Zr1 1 0.75000000 0.75000000 0.75000000 1
Ni Ni2 1 0.12500000 0.12500000 0.12500000 1
Ni Ni3 1 0.62500000 0.12500000 0.12500000 1
Ni Ni4 1 0.12500000 0.62500000 0.12500000 1
Ni Ni5 1 0.12500000 0.12500000 0.62500000 1
|
# generated using pymatgen
data_ZrNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96828800
_cell_length_b 6.96828800
_cell_length_c 6.96828800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNi2
_chemical_formula_sum 'Zr8 Ni16'
_cell_volume 338.35942318
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.50000000 0.00000000 1.0
Zr Zr1 1 0.25000000 0.25000000 0.25000000 1.0
Zr Zr2 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr3 1 0.25000000 0.75000000 0.75000000 1.0
Zr Zr4 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr5 1 0.75000000 0.25000000 0.75000000 1.0
Zr Zr6 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr7 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni8 1 0.12500000 0.12500000 0.62500000 1.0
Ni Ni9 1 0.37500000 0.12500000 0.87500000 1.0
Ni Ni10 1 0.37500000 0.37500000 0.62500000 1.0
Ni Ni11 1 0.12500000 0.37500000 0.87500000 1.0
Ni Ni12 1 0.12500000 0.62500000 0.12500000 1.0
Ni Ni13 1 0.37500000 0.62500000 0.37500000 1.0
Ni Ni14 1 0.37500000 0.87500000 0.12500000 1.0
Ni Ni15 1 0.12500000 0.87500000 0.37500000 1.0
Ni Ni16 1 0.62500000 0.12500000 0.12500000 1.0
Ni Ni17 1 0.87500000 0.12500000 0.37500000 1.0
Ni Ni18 1 0.87500000 0.37500000 0.12500000 1.0
Ni Ni19 1 0.62500000 0.37500000 0.37500000 1.0
Ni Ni20 1 0.62500000 0.62500000 0.62500000 1.0
Ni Ni21 1 0.87500000 0.62500000 0.87500000 1.0
Ni Ni22 1 0.87500000 0.87500000 0.62500000 1.0
Ni Ni23 1 0.62500000 0.87500000 0.87500000 1.0
|
[
[
2.8447916645794233,
2.011571477087076,
4.927323699999998
],
[
1.4223958322897112,
1.0057857385435385,
2.4636618499999994
],
[
2.844791664579422,
3.5202500849023832,
7.390985549999998
],
[
4.9783854130139895,
3.5202500849023837,
6.159154624999998
],
[
4.9783854130139895,
3.5202500849023832,
8.622816474999997
],
[
4.267187496869134,
1.5086786078153072,
7.390985549999998
]
] |
[
[
4.267187496869134,
0,
2.4636618499999994
],
[
1.4223958322897103,
4.023142954174152,
2.463661849999999
],
[
0,
0,
4.927323699999999
]
] |
[
40,
40,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.411985
| 0
| 0.045563
| 227
| 227
|
[
"Zr",
"Ni"
] |
mp-1187512
|
mp-1187512
|
TiAu3
|
# generated using pymatgen
data_TiAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91248701
_cell_length_b 4.91248701
_cell_length_c 4.91248701
_cell_angle_alpha 128.92292471
_cell_angle_beta 128.92292471
_cell_angle_gamma 75.13462277
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAu3
_chemical_formula_sum 'Ti1 Au3'
_cell_volume 69.86045373
_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 Ti0 1 0.00000000 0.00000000 0.00000000 1
Au Au1 1 0.75000000 0.25000000 0.50000000 1
Au Au2 1 0.25000000 0.75000000 0.50000000 1
Au Au3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_TiAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23572400
_cell_length_b 4.23572400
_cell_length_c 7.78764399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAu3
_chemical_formula_sum 'Ti2 Au6'
_cell_volume 139.72090708
_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
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.50000000 0.50000000 0.50000000 1.0
Au Au2 1 0.50000000 0.00000000 0.75000000 1.0
Au Au3 1 0.00000000 0.50000000 0.75000000 1.0
Au Au4 1 0.50000000 0.50000000 0.00000000 1.0
Au Au5 1 0.00000000 0.50000000 0.25000000 1.0
Au Au6 1 0.50000000 0.00000000 0.25000000 1.0
Au Au7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.6482781068888497,
0.9302368567454621,
0.6301462826623121
],
[
0.301084793753027,
2.790710570236387,
0.6301462823293442
],
[
1.4746814503209382,
1.8604737134909242,
3.086389787495828
]
] |
[
[
3.8218747634567607,
0,
-1.826097222171204
],
[
-0.8725118628148842,
3.7209474269818488,
-1.8260972228371397
],
[
0,
0,
4.91248701
]
] |
[
22,
79,
79,
79
] |
[
1,
1,
1
] | -0.276991
| 0
| 0.056059
| 139
| 139
|
[
"Au",
"Ti"
] |
mp-1227207
|
mp-1227207
|
CaEuH6Ru
|
# generated using pymatgen
data_CaEuH6Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22542436
_cell_length_b 5.22542436
_cell_length_c 5.22542436
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaEuH6Ru
_chemical_formula_sum 'Ca1 Eu1 H6 Ru1'
_cell_volume 100.89036633
_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
Ca Ca0 1 0.75000000 0.75000000 0.75000000 1
Eu Eu1 1 0.25000000 0.25000000 0.25000000 1
H H2 1 0.76661500 0.76661500 0.23338500 1
H H3 1 0.23338500 0.76661500 0.23338500 1
H H4 1 0.76661500 0.23338500 0.23338500 1
H H5 1 0.23338500 0.23338500 0.76661500 1
H H6 1 0.76661500 0.23338500 0.76661500 1
H H7 1 0.23338500 0.76661500 0.76661500 1
Ru Ru8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_CaEuH6Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38986600
_cell_length_b 7.38986600
_cell_length_c 7.38986600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaEuH6Ru
_chemical_formula_sum 'Ca4 Eu4 H24 Ru4'
_cell_volume 403.56146518
_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
Ca Ca0 1 0.75000000 0.75000000 0.25000000 1.0
Ca Ca1 1 0.75000000 0.25000000 0.75000000 1.0
Ca Ca2 1 0.25000000 0.75000000 0.75000000 1.0
Ca Ca3 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu4 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
H H8 1 0.76661500 0.00000000 0.00000000 1.0
H H9 1 0.00000000 0.26661500 0.50000000 1.0
H H10 1 0.00000000 0.00000000 0.23338500 1.0
H H11 1 0.73338500 0.00000000 0.50000000 1.0
H H12 1 0.00000000 0.73338500 0.50000000 1.0
H H13 1 0.00000000 0.00000000 0.76661500 1.0
H H14 1 0.76661500 0.50000000 0.50000000 1.0
H H15 1 0.00000000 0.76661500 0.00000000 1.0
H H16 1 0.00000000 0.50000000 0.73338500 1.0
H H17 1 0.73338500 0.50000000 0.00000000 1.0
H H18 1 0.00000000 0.23338500 0.00000000 1.0
H H19 1 0.00000000 0.50000000 0.26661500 1.0
H H20 1 0.26661500 0.00000000 0.50000000 1.0
H H21 1 0.50000000 0.26661500 0.00000000 1.0
H H22 1 0.50000000 0.00000000 0.73338500 1.0
H H23 1 0.23338500 0.00000000 0.00000000 1.0
H H24 1 0.50000000 0.73338500 0.00000000 1.0
H H25 1 0.50000000 0.00000000 0.26661500 1.0
H H26 1 0.26661500 0.50000000 0.00000000 1.0
H H27 1 0.50000000 0.76661500 0.50000000 1.0
H H28 1 0.50000000 0.50000000 0.23338500 1.0
H H29 1 0.23338500 0.50000000 0.50000000 1.0
H H30 1 0.50000000 0.23338500 0.50000000 1.0
H H31 1 0.50000000 0.50000000 0.76661500 1.0
Ru Ru32 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru33 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru34 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru35 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.508450080438014,
1.0666352809591133,
2.6127121800000004
],
[
4.525350241314042,
3.1999058428773393,
7.838136539999999
],
[
4.625601833659953,
3.270794423649882,
5.225424360000001
],
[
2.2125493244840664,
3.270794423649882,
6.6186008757414
],
[
2.212549324484066,
3.2707944236498814,
3.8322478442585997
],
[
1.4081984880921035,
0.995746700186571,
5.22542436
],
[
3.8212509972679913,
0.9957467001865705,
3.8322478442586005
],
[
3.8212509972679904,
0.9957467001865714,
6.6186008757414
],
[
0,
0,
0
]
] |
[
[
4.525350241314042,
0,
2.6127121799999995
],
[
1.5084500804380132,
4.2665411238364515,
2.6127121799999995
],
[
0,
0,
5.22542436
]
] |
[
20,
63,
1,
1,
1,
1,
1,
1,
44
] |
[
1,
1,
1
] | -0.700037
| 0.2332
| 0.003746
| 216
| 216
|
[
"Ca",
"Eu",
"H",
"Ru"
] |
mp-1227070
|
mp-1227070
|
Ce2(B2Rh3)3
|
# generated using pymatgen
data_Ce2(B2Rh3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64762563
_cell_length_b 5.64325560
_cell_length_c 8.59962607
_cell_angle_alpha 90.01001893
_cell_angle_beta 90.02002378
_cell_angle_gamma 59.97438049
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2(B2Rh3)3
_chemical_formula_sum 'Ce2 B6 Rh9'
_cell_volume 237.29774941
_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
Ce Ce0 1 0.99951500 0.00000000 0.29671900 1
Ce Ce1 1 0.00023400 0.00000000 0.70096200 1
B B2 1 0.66654100 0.66694900 0.00005800 1
B B3 1 0.33349000 0.33305100 0.00005800 1
B B4 1 0.66658100 0.66690300 0.33295900 1
B B5 1 0.33348400 0.33309700 0.33295900 1
B B6 1 0.33357700 0.33310500 0.66770300 1
B B7 1 0.66668200 0.66689500 0.66770300 1
Rh Rh8 1 0.49974100 0.00000000 0.16351900 1
Rh Rh9 1 0.99975100 0.50002100 0.16359000 1
Rh Rh10 1 0.49977200 0.49997900 0.16359000 1
Rh Rh11 1 0.50008800 0.00000000 0.83666200 1
Rh Rh12 1 0.00019100 0.49995700 0.83657300 1
Rh Rh13 1 0.50014800 0.50004300 0.83657300 1
Rh Rh14 1 0.50003400 0.00000000 0.50012200 1
Rh Rh15 1 0.00004600 0.49998000 0.50012500 1
Rh Rh16 1 0.50002600 0.50002000 0.50012500 1
|
# generated using pymatgen
data_Ce2(B2Rh3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64544062
_cell_length_b 5.64544062
_cell_length_c 8.59962607
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2(B2Rh3)3
_chemical_formula_sum 'Ce2 B6 Rh9'
_cell_volume 237.35910012
_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
Ce Ce0 1 0.00000000 0.00000000 0.29671900 1.0
Ce Ce1 1 0.00000000 0.00000000 0.70328100 1.0
B B2 1 0.33333333 0.66666667 0.00000000 1.0
B B3 1 0.66666667 0.33333333 0.00000000 1.0
B B4 1 0.33333333 0.66666667 0.33295900 1.0
B B5 1 0.66666667 0.33333333 0.33295900 1.0
B B6 1 0.66666667 0.33333333 0.66704100 1.0
B B7 1 0.33333333 0.66666667 0.66704100 1.0
Rh Rh8 1 0.50000000 0.00000000 0.16351900 1.0
Rh Rh9 1 0.50000000 0.50000000 0.16351900 1.0
Rh Rh10 1 0.00000000 0.50000000 0.16351900 1.0
Rh Rh11 1 0.50000000 0.00000000 0.83648100 1.0
Rh Rh12 1 0.50000000 0.50000000 0.83648100 1.0
Rh Rh13 1 0.00000000 0.50000000 0.83648100 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh16 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0.001370609616965704,
0.0023715160918225194,
6.047952664873133
],
[
2.8253379264229697,
4.888579705271541,
2.569641705385505
],
[
2.8218467627476276,
1.6305224421916154,
8.598140477070366
],
[
0.00406484151502002,
3.2590498770317597,
8.598140430301708
],
[
2.8219933125328485,
1.630326853235589,
5.735316392298058
],
[
0.0038222077566503255,
3.2590792153751638,
5.735316345522941
],
[
0.003514243785988314,
3.258624471052402,
2.856643307798806
],
[
2.821796364644616,
1.629907966888099,
2.8566433243110767
],
[
1.4137315389145342,
2.4461283888224203,
7.1924364348669085
],
[
2.822212922298851,
0.0012175412512651345,
7.192319371279719
],
[
-1.4078653155564855,
2.4459768073815003,
7.192319301070212
],
[
1.4127509171885817,
2.4444316546288896,
1.4036590281157035
],
[
0.004074347514808609,
4.88878996339927,
1.403931086294891
],
[
4.233966454110167,
2.4441382711948503,
1.4039311565013093
],
[
1.4129035211459342,
2.4446956997195257,
4.297777079131696
],
[
0.0043543225234784575,
4.889498973364866,
4.297257814798721
],
[
4.234441020890632,
2.444734817510731,
4.297257885008369
]
] |
[
[
5.643255513722581,
0,
-0.0009867983823722093
],
[
-2.817256303484416,
4.889723900664296,
-0.0009869388072854413
],
[
0,
0,
8.59962607
]
] |
[
58,
58,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.615987
| 0
| 0
| 191
| 191
|
[
"B",
"Ce",
"Rh"
] |
mp-754068
|
mp-754068
|
Mn(Cu3O4)2
|
# generated using pymatgen
data_Mn(Cu3O4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47591300
_cell_length_b 6.47591300
_cell_length_c 6.47591300
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(Cu3O4)2
_chemical_formula_sum 'Mn1 Cu6 O8'
_cell_volume 192.03837396
_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
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.50000000 0.00000000 0.00000000 1
Cu Cu2 1 0.50000000 0.50000000 0.00000000 1
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1
Cu Cu4 1 0.00000000 0.50000000 0.00000000 1
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1
Cu Cu6 1 0.00000000 0.50000000 0.50000000 1
O O7 1 0.57744600 0.14085100 0.14085100 1
O O8 1 0.14085100 0.14085100 0.14085100 1
O O9 1 0.14085100 0.57744600 0.14085100 1
O O10 1 0.14085100 0.14085100 0.57744600 1
O O11 1 0.85914900 0.42255400 0.85914900 1
O O12 1 0.85914900 0.85914900 0.42255400 1
O O13 1 0.85914900 0.85914900 0.85914900 1
O O14 1 0.42255400 0.85914900 0.85914900 1
|
# generated using pymatgen
data_Mn(Cu3O4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.15832399
_cell_length_b 9.15832399
_cell_length_c 9.15832399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(Cu3O4)2
_chemical_formula_sum 'Mn4 Cu24 O32'
_cell_volume 768.15349416
_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
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.75000000 0.00000000 0.75000000 1.0
Cu Cu5 1 0.00000000 0.25000000 0.75000000 1.0
Cu Cu6 1 0.75000000 0.25000000 0.00000000 1.0
Cu Cu7 1 0.75000000 0.75000000 0.00000000 1.0
Cu Cu8 1 0.00000000 0.25000000 0.25000000 1.0
Cu Cu9 1 0.75000000 0.00000000 0.25000000 1.0
Cu Cu10 1 0.75000000 0.50000000 0.25000000 1.0
Cu Cu11 1 0.00000000 0.75000000 0.25000000 1.0
Cu Cu12 1 0.75000000 0.75000000 0.50000000 1.0
Cu Cu13 1 0.75000000 0.25000000 0.50000000 1.0
Cu Cu14 1 0.00000000 0.75000000 0.75000000 1.0
Cu Cu15 1 0.75000000 0.50000000 0.75000000 1.0
Cu Cu16 1 0.25000000 0.00000000 0.25000000 1.0
Cu Cu17 1 0.50000000 0.25000000 0.25000000 1.0
Cu Cu18 1 0.25000000 0.25000000 0.50000000 1.0
Cu Cu19 1 0.25000000 0.75000000 0.50000000 1.0
Cu Cu20 1 0.50000000 0.25000000 0.75000000 1.0
Cu Cu21 1 0.25000000 0.00000000 0.75000000 1.0
Cu Cu22 1 0.25000000 0.50000000 0.75000000 1.0
Cu Cu23 1 0.50000000 0.75000000 0.75000000 1.0
Cu Cu24 1 0.25000000 0.75000000 0.00000000 1.0
Cu Cu25 1 0.25000000 0.25000000 0.00000000 1.0
Cu Cu26 1 0.50000000 0.75000000 0.25000000 1.0
Cu Cu27 1 0.25000000 0.50000000 0.25000000 1.0
O O28 1 0.85914867 0.14085133 0.85914867 1.0
O O29 1 0.64085133 0.14085133 0.64085133 1.0
O O30 1 0.85914867 0.35914867 0.64085133 1.0
O O31 1 0.64085133 0.35914867 0.85914867 1.0
O O32 1 0.64085133 0.14085133 0.35914867 1.0
O O33 1 0.85914867 0.14085133 0.14085133 1.0
O O34 1 0.85914867 0.35914867 0.35914867 1.0
O O35 1 0.64085133 0.35914867 0.14085133 1.0
O O36 1 0.85914867 0.64085133 0.35914867 1.0
O O37 1 0.64085133 0.64085133 0.14085133 1.0
O O38 1 0.85914867 0.85914867 0.14085133 1.0
O O39 1 0.64085133 0.85914867 0.35914867 1.0
O O40 1 0.64085133 0.64085133 0.85914867 1.0
O O41 1 0.85914867 0.64085133 0.64085133 1.0
O O42 1 0.85914867 0.85914867 0.85914867 1.0
O O43 1 0.64085133 0.85914867 0.64085133 1.0
O O44 1 0.35914867 0.14085133 0.35914867 1.0
O O45 1 0.14085133 0.14085133 0.14085133 1.0
O O46 1 0.35914867 0.35914867 0.14085133 1.0
O O47 1 0.14085133 0.35914867 0.35914867 1.0
O O48 1 0.14085133 0.14085133 0.85914867 1.0
O O49 1 0.35914867 0.14085133 0.64085133 1.0
O O50 1 0.35914867 0.35914867 0.85914867 1.0
O O51 1 0.14085133 0.35914867 0.64085133 1.0
O O52 1 0.35914867 0.64085133 0.85914867 1.0
O O53 1 0.14085133 0.64085133 0.64085133 1.0
O O54 1 0.35914867 0.85914867 0.64085133 1.0
O O55 1 0.14085133 0.85914867 0.85914867 1.0
O O56 1 0.14085133 0.64085133 0.35914867 1.0
O O57 1 0.35914867 0.64085133 0.14085133 1.0
O O58 1 0.35914867 0.85914867 0.35914867 1.0
O O59 1 0.14085133 0.85914867 0.14085133 1.0
|
[
[
0,
0,
0
],
[
2.8041525853489477,
2.7682766350625956e-16,
4.856934750000001
],
[
1.9574671808530388e-16,
5.536553270125191e-16,
3.2379565000000006
],
[
0.9347175284496492,
2.643780411442706,
4.856934750000001
],
[
2.8041525853489477,
2.7682766350625956e-16,
1.6189782500000007
],
[
3.7388701137985967,
2.643780411442706,
3.237956500000001
],
[
0.9347175284496492,
2.643780411442706,
1.6189782500000003
],
[
6.4244874304947315,
4.54280259342118,
8.300193881882501
],
[
3.9759294344938834,
4.54280259342118,
9.713869500000001
],
[
6.424487430494731,
4.54280259342118,
11.127545118117501
],
[
5.608301431827782,
2.2342799759535232,
9.713869500000001
],
[
1.0532527971024621,
0.7447582294642346,
1.8242808818825
],
[
1.8694387957694114,
3.0532808469318917,
3.2379565000000015
],
[
3.5018107931033122,
0.7447582294642341,
3.2379565000000023
],
[
1.0532527971024621,
0.7447582294642346,
4.651632118117501
]
] |
[
[
5.6083051706978955,
0,
3.237956500000001
],
[
1.8694350568992983,
5.287560822885412,
3.2379565000000006
],
[
0,
0,
6.475913
]
] |
[
25,
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.11889
| 0
| 0
| 225
| 225
|
[
"Cu",
"Mn",
"O"
] |
mp-1079429
|
mp-1079429
|
HoAgSe2
|
# generated using pymatgen
data_HoAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45213263
_cell_length_b 7.45213263
_cell_length_c 7.45213263
_cell_angle_alpha 135.33669758
_cell_angle_beta 135.33669758
_cell_angle_gamma 65.00749539
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAgSe2
_chemical_formula_sum 'Ho2 Ag2 Se4'
_cell_volume 201.56031955
_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
Ho Ho0 1 0.75103200 0.25103200 0.50000000 1
Ho Ho1 1 0.00103200 0.00103200 0.00000000 1
Ag Ag2 1 0.29113400 0.79113400 0.50000000 1
Ag Ag3 1 0.54113400 0.54113400 0.00000000 1
Se Se4 1 0.97768200 0.47768200 0.50000000 1
Se Se5 1 0.22768200 0.22768200 0.00000000 1
Se Se6 1 0.52015100 0.02015100 0.50000000 1
Se Se7 1 0.77015100 0.77015100 0.00000000 1
|
# generated using pymatgen
data_HoAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66313200
_cell_length_b 5.66313200
_cell_length_c 12.56960600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAgSe2
_chemical_formula_sum 'Ho4 Ag4 Se8'
_cell_volume 403.12063864
_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
Ho Ho0 1 0.50000000 0.50000000 0.25103200 1.0
Ho Ho1 1 0.00000000 0.50000000 0.00103200 1.0
Ho Ho2 1 0.00000000 0.00000000 0.75103200 1.0
Ho Ho3 1 0.50000000 0.00000000 0.50103200 1.0
Ag Ag4 1 0.00000000 0.00000000 0.29113400 1.0
Ag Ag5 1 0.50000000 0.00000000 0.04113400 1.0
Ag Ag6 1 0.50000000 0.50000000 0.79113400 1.0
Ag Ag7 1 0.00000000 0.50000000 0.54113400 1.0
Se Se8 1 0.50000000 0.50000000 0.47768200 1.0
Se Se9 1 0.00000000 0.50000000 0.22768200 1.0
Se Se10 1 0.50000000 0.50000000 0.02015100 1.0
Se Se11 1 0.50000000 0.00000000 0.27015100 1.0
Se Se12 1 0.00000000 0.00000000 0.97768200 1.0
Se Se13 1 0.50000000 0.00000000 0.72768200 1.0
Se Se14 1 0.00000000 0.00000000 0.52015100 1.0
Se Se15 1 0.00000000 0.50000000 0.77015100 1.0
|
[
[
3.712314413565312,
1.2961496603541076,
1.5852017612791138
],
[
0.004493832230781416,
0.005328509709859455,
0.010939877402735892
],
[
0.8257855482801776,
4.084850000775146,
2.0103092843988466
],
[
2.3563618317554944,
2.7940288501308976,
-1.7157570307247239
],
[
4.699259253784893,
2.466408115528182,
3.98784053388579
],
[
0.9914386724503627,
1.1755869648839343,
2.4135786500094123
],
[
2.7069457320972456,
0.10404534802652896,
-0.8622883885475003
],
[
3.353613746481142,
3.9765087999592725,
0.7119734955760186
]
] |
[
[
5.238396864809847,
0,
-2.1518044312471925
],
[
-0.8839082690914211,
5.163284602576991,
-2.151804430752911
],
[
0,
0,
7.45213263
]
] |
[
67,
67,
47,
47,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.404691
| 0.6007
| 0.03453
| 109
| 109
|
[
"Ag",
"Ho",
"Se"
] |
mp-7829
|
mp-7829
|
MnNbSi
|
# generated using pymatgen
data_MnNbSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42392727
_cell_length_b 6.42392727
_cell_length_c 3.49832600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999251
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnNbSi
_chemical_formula_sum 'Mn3 Nb3 Si3'
_cell_volume 125.02364987
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.24476100 0.00000000 0.00000000 1
Mn Mn1 1 0.75523900 0.75523900 0.00000000 1
Mn Mn2 1 0.00000000 0.24476100 0.00000000 1
Nb Nb3 1 0.00000000 0.58878100 0.50000000 1
Nb Nb4 1 0.41121900 0.41121900 0.50000000 1
Nb Nb5 1 0.58878100 0.00000000 0.50000000 1
Si Si6 1 0.00000000 0.00000000 0.50000000 1
Si Si7 1 0.66666700 0.33333300 0.00000000 1
Si Si8 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_MnNbSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42392727
_cell_length_b 6.42392727
_cell_length_c 3.49832600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnNbSi
_chemical_formula_sum 'Mn3 Nb3 Si3'
_cell_volume 125.02364033
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.24476100 0.00000000 0.00000000 1.0
Mn Mn1 1 0.75523900 0.75523900 0.00000000 1.0
Mn Mn2 1 0.00000000 0.24476100 0.00000000 1.0
Nb Nb3 1 0.00000000 0.58878100 0.50000000 1.0
Nb Nb4 1 0.41121900 0.41121900 0.50000000 1.0
Nb Nb5 1 0.58878100 0.00000000 0.50000000 1.0
Si Si6 1 0.00000000 0.00000000 0.50000000 1.0
Si Si7 1 0.66666667 0.33333333 0.00000000 1.0
Si Si8 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
1.6086150689522081e-15,
4.201609518990902,
2.4257996544777045
],
[
3.4983260000000005,
1.361675108777131,
5.637763660728575
],
[
3.498326,
1.6847272761647776e-16,
1.5723268625324702
],
[
1.749163,
1.7764112964022061e-16,
3.78228632195787
],
[
1.7491630000000014,
3.2755562864218906,
-1.8911435891765414
],
[
1.749163000000001,
2.2877283413461424,
1.320820174957421
],
[
1.749163,
0,
1.0710534345684909e-16
],
[
7.09980579636472e-16,
1.8544282092560114,
3.2119633925795834
],
[
3.4983260000000014,
3.7088564185120227,
-4.848408346228149e-7
]
] |
[
[
3.498326,
0,
2.1421068691369817e-16
],
[
2.1299417389094157e-15,
5.5632846277680335,
-3.2119643622612513
],
[
0,
0,
6.42392727
]
] |
[
25,
25,
25,
41,
41,
41,
14,
14,
14
] |
[
1,
1,
1
] | -0.532603
| 0
| 0
| 189
| 189
|
[
"Mn",
"Nb",
"Si"
] |
mp-1223287
|
mp-1223287
|
La5Er5Ge6
|
# generated using pymatgen
data_La5Er5Ge6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76167117
_cell_length_b 8.76167117
_cell_length_c 6.53928700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.48625109
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5Er5Ge6
_chemical_formula_sum 'La5 Er5 Ge6'
_cell_volume 436.97844967
_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
La La0 1 0.99937300 0.74969200 0.00000000 1
La La1 1 0.74969200 0.99937300 0.00000000 1
La La2 1 0.74741600 0.74741600 0.50000000 1
La La3 1 0.00157100 0.24921700 0.50000000 1
La La4 1 0.24921700 0.00157100 0.50000000 1
Er Er5 1 0.66459400 0.33328100 0.24939200 1
Er Er6 1 0.33328100 0.66459400 0.24939200 1
Er Er7 1 0.33328100 0.66459400 0.75060700 1
Er Er8 1 0.66459400 0.33328100 0.75060800 1
Er Er9 1 0.25518600 0.25518600 0.00000000 1
Ge Ge10 1 0.59889500 0.59889500 0.00000000 1
Ge Ge11 1 0.00731800 0.39260400 0.00000000 1
Ge Ge12 1 0.39260400 0.00731800 0.00000000 1
Ge Ge13 1 0.39549600 0.39549600 0.50000000 1
Ge Ge14 1 0.00114600 0.60627200 0.50000000 1
Ge Ge15 1 0.60627200 0.00114600 0.50000000 1
|
# generated using pymatgen
data_La5Er5Ge6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82962000
_cell_length_b 15.13622600
_cell_length_c 6.53928700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5Er5Ge6
_chemical_formula_sum 'La10 Er10 Ge12'
_cell_volume 873.95689902
_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
La La0 1 0.87453250 0.12484050 0.00000000 1.0
La La1 1 0.87453250 0.87515950 0.00000000 1.0
La La2 1 0.74741600 0.00000000 0.50000000 1.0
La La3 1 0.12539400 0.87617700 0.50000000 1.0
La La4 1 0.12539400 0.12382300 0.50000000 1.0
La La5 1 0.37453250 0.62484050 0.00000000 1.0
La La6 1 0.37453250 0.37515950 0.00000000 1.0
La La7 1 0.24741600 0.50000000 0.50000000 1.0
La La8 1 0.62539400 0.37617700 0.50000000 1.0
La La9 1 0.62539400 0.62382300 0.50000000 1.0
Er Er10 1 0.49893750 0.16565650 0.24939200 1.0
Er Er11 1 0.49893750 0.83434350 0.24939200 1.0
Er Er12 1 0.49893750 0.83434350 0.75060800 1.0
Er Er13 1 0.49893750 0.16565650 0.75060800 1.0
Er Er14 1 0.25518600 0.00000000 0.00000000 1.0
Er Er15 1 0.99893750 0.66565650 0.24939200 1.0
Er Er16 1 0.99893750 0.33434350 0.24939200 1.0
Er Er17 1 0.99893750 0.33434350 0.75060800 1.0
Er Er18 1 0.99893750 0.66565650 0.75060800 1.0
Er Er19 1 0.75518600 0.50000000 0.00000000 1.0
Ge Ge20 1 0.59889500 0.00000000 0.00000000 1.0
Ge Ge21 1 0.19996100 0.80735700 0.00000000 1.0
Ge Ge22 1 0.19996100 0.19264300 0.00000000 1.0
Ge Ge23 1 0.39549600 0.00000000 0.50000000 1.0
Ge Ge24 1 0.30370900 0.69743700 0.50000000 1.0
Ge Ge25 1 0.30370900 0.30256300 0.50000000 1.0
Ge Ge26 1 0.09889500 0.50000000 0.00000000 1.0
Ge Ge27 1 0.69996100 0.30735700 0.00000000 1.0
Ge Ge28 1 0.69996100 0.69264300 0.00000000 1.0
Ge Ge29 1 0.89549600 0.50000000 0.50000000 1.0
Ge Ge30 1 0.80370900 0.19743700 0.50000000 1.0
Ge Ge31 1 0.80370900 0.80256300 0.50000000 1.0
|
[
[
6.539287,
5.717755070092928,
5.523038432143068
],
[
6.539286999999999,
7.622023494533728,
2.258635520237516
],
[
3.2696434999999995,
5.700396460771325,
3.3252895797425968
],
[
3.2696435,
1.9007295866880656,
-1.061014449900029
],
[
3.2696435,
0.01198171144298724,
2.1767822728051938
],
[
4.908441136495999,
2.541869364373158,
4.385638691060823
],
[
4.908441136495999,
5.068729175519199,
0.053954974830254174
],
[
1.6308524027910003,
5.068729175519199,
0.053954974830254174
],
[
1.6308458635039993,
2.541869364373158,
4.385638691060822
],
[
6.539287,
1.9462539887270158,
1.135334735537097
],
[
6.539287,
4.567655680870683,
2.6645125376763987
],
[
6.539287,
2.994314347143579,
-1.6290352395535612
],
[
6.539287,
0.05581296266058601,
3.4083073708831275
],
[
3.2696435,
3.016371068654158,
1.7595806453566398
],
[
3.2696434999999995,
4.623918625055863,
-2.604581864436847
],
[
3.2696435,
0.008740319104814372,
5.307013637302412
]
] |
[
[
6.539287,
0,
4.0041584466279486e-16
],
[
-4.670071472616658e-16,
7.626805501583222,
-4.312623277337015
],
[
0,
0,
8.76167117
]
] |
[
57,
57,
57,
57,
57,
68,
68,
68,
68,
68,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.722834
| 0
| 0.026113
| 38
| 38
|
[
"Er",
"Ge",
"La"
] |
mp-1112173
|
mp-1112173
|
KAuCl3
|
# generated using pymatgen
data_KAuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13847500
_cell_length_b 5.13847500
_cell_length_c 5.13847500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAuCl3
_chemical_formula_sum 'K1 Au1 Cl3'
_cell_volume 135.67591019
_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
K K0 1 0.50000000 0.50000000 0.50000000 1
Au Au1 1 0.00000000 0.00000000 0.00000000 1
Cl Cl2 1 0.50000000 0.00000000 0.00000000 1
Cl Cl3 1 0.00000000 0.00000000 0.50000000 1
Cl Cl4 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_KAuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13847500
_cell_length_b 5.13847500
_cell_length_c 5.13847500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAuCl3
_chemical_formula_sum 'K1 Au1 Cl3'
_cell_volume 135.67591019
_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
K K0 1 0.50000000 0.50000000 0.50000000 1.0
Au Au1 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl2 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl3 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl4 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
2.5692375,
2.5692375,
2.5692375000000003
],
[
0,
0,
0
],
[
2.5692375,
0,
1.5732042403121738e-16
],
[
0,
0,
2.5692375
],
[
-1.5732042403121738e-16,
2.5692375,
1.5732042403121738e-16
]
] |
[
[
5.138475,
0,
3.1464084806243477e-16
],
[
-3.1464084806243477e-16,
5.138475,
3.1464084806243477e-16
],
[
0,
0,
5.138475
]
] |
[
19,
79,
17,
17,
17
] |
[
1,
1,
1
] | -1.296058
| 0
| 0.062613
| 221
| 221
|
[
"Au",
"Cl",
"K"
] |
mp-1221635
|
mp-1221635
|
MnFe4
|
# generated using pymatgen
data_MnFe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.23513079
_cell_length_b 10.13644266
_cell_length_c 2.44267556
_cell_angle_alpha 85.41767343
_cell_angle_beta 80.82009970
_cell_angle_gamma 13.76222687
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFe4
_chemical_formula_sum 'Mn1 Fe4'
_cell_volume 56.39329844
_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
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.40073700 0.40073700 0.59926300 1
Fe Fe2 1 0.80027100 0.80027100 0.19972900 1
Fe Fe3 1 0.19972900 0.19972900 0.80027100 1
Fe Fe4 1 0.59926300 0.59926300 0.40073700 1
|
# generated using pymatgen
data_MnFe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81291000
_cell_length_b 3.99427000
_cell_length_c 20.07678800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFe4
_chemical_formula_sum 'Mn4 Fe16'
_cell_volume 225.57319417
_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
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe4 1 0.00000000 0.00000000 0.40073700 1.0
Fe Fe5 1 0.50000000 0.00000000 0.30027100 1.0
Fe Fe6 1 0.00000000 0.00000000 0.19972900 1.0
Fe Fe7 1 0.50000000 0.00000000 0.09926300 1.0
Fe Fe8 1 0.00000000 0.50000000 0.90073700 1.0
Fe Fe9 1 0.50000000 0.50000000 0.80027100 1.0
Fe Fe10 1 0.00000000 0.50000000 0.69972900 1.0
Fe Fe11 1 0.50000000 0.50000000 0.59926300 1.0
Fe Fe12 1 0.50000000 0.00000000 0.90073700 1.0
Fe Fe13 1 0.00000000 0.00000000 0.80027100 1.0
Fe Fe14 1 0.50000000 0.00000000 0.69972900 1.0
Fe Fe15 1 0.00000000 0.00000000 0.59926300 1.0
Fe Fe16 1 0.50000000 0.50000000 0.40073700 1.0
Fe Fe17 1 0.00000000 0.50000000 0.30027100 1.0
Fe Fe18 1 0.50000000 0.50000000 0.19972900 1.0
Fe Fe19 1 0.00000000 0.50000000 0.09926300 1.0
|
[
[
0,
0,
0
],
[
0.6385914343603797,
0.9156426247194325,
7.9676884712155065
],
[
1.275265837112658,
1.8285365187812581,
5.775015529655817
],
[
0.3182766467617521,
0.4563601209586027,
3.971129320894755
],
[
0.9549510495140309,
1.369254015020428,
1.7784563793350698
]
] |
[
[
2.434867713845898,
0,
-0.1951489059417859
],
[
-0.8413252299714872,
2.2848966397398605,
-0.19514890350763794
],
[
0,
0,
10.13644266
]
] |
[
25,
26,
26,
26,
26
] |
[
1,
1,
1
] | 0.035541
| 0
| 0.035541
| 69
| 69
|
[
"Fe",
"Mn"
] |
mp-642190
|
mp-642190
|
Ni3(BiS)2
|
# generated using pymatgen
data_Ni3(BiS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95886226
_cell_length_b 6.95886226
_cell_length_c 6.95886226
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3(BiS)2
_chemical_formula_sum 'Ni6 Bi4 S4'
_cell_volume 259.41365380
_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
Ni Ni0 1 0.26768700 0.25000000 0.51768700 1
Ni Ni1 1 0.23231300 0.75000000 0.98231300 1
Ni Ni2 1 0.98231300 0.23231300 0.75000000 1
Ni Ni3 1 0.75000000 0.98231300 0.23231300 1
Ni Ni4 1 0.51768700 0.26768700 0.25000000 1
Ni Ni5 1 0.25000000 0.51768700 0.26768700 1
Bi Bi6 1 0.00835900 0.00835900 0.00835900 1
Bi Bi7 1 0.50000000 0.00000000 0.49164100 1
Bi Bi8 1 0.49164100 0.50000000 0.00000000 1
Bi Bi9 1 0.00000000 0.49164100 0.50000000 1
S S10 1 0.95969000 0.50000000 0.00000000 1
S S11 1 0.50000000 0.00000000 0.95969000 1
S S12 1 0.00000000 0.95969000 0.50000000 1
S S13 1 0.54031000 0.54031000 0.54031000 1
|
# generated using pymatgen
data_Ni3(BiS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03540200
_cell_length_b 8.03540200
_cell_length_c 8.03540200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3(BiS)2
_chemical_formula_sum 'Ni12 Bi8 S8'
_cell_volume 518.82730733
_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
Ni Ni0 1 0.26768700 0.00000000 0.25000000 1.0
Ni Ni1 1 0.23231300 0.00000000 0.75000000 1.0
Ni Ni2 1 0.75000000 0.23231300 0.00000000 1.0
Ni Ni3 1 0.00000000 0.75000000 0.23231300 1.0
Ni Ni4 1 0.25000000 0.26768700 0.00000000 1.0
Ni Ni5 1 0.00000000 0.25000000 0.26768700 1.0
Ni Ni6 1 0.76768700 0.50000000 0.75000000 1.0
Ni Ni7 1 0.73231300 0.50000000 0.25000000 1.0
Ni Ni8 1 0.25000000 0.73231300 0.50000000 1.0
Ni Ni9 1 0.50000000 0.25000000 0.73231300 1.0
Ni Ni10 1 0.75000000 0.76768700 0.50000000 1.0
Ni Ni11 1 0.50000000 0.75000000 0.76768700 1.0
Bi Bi12 1 0.00417950 0.00417950 0.00417950 1.0
Bi Bi13 1 0.49582050 0.00417950 0.99582050 1.0
Bi Bi14 1 0.99582050 0.49582050 0.00417950 1.0
Bi Bi15 1 0.00417950 0.99582050 0.49582050 1.0
Bi Bi16 1 0.50417950 0.50417950 0.50417950 1.0
Bi Bi17 1 0.99582050 0.50417950 0.49582050 1.0
Bi Bi18 1 0.49582050 0.99582050 0.50417950 1.0
Bi Bi19 1 0.50417950 0.49582050 0.99582050 1.0
S S20 1 0.22984500 0.72984500 0.77015500 1.0
S S21 1 0.72984500 0.77015500 0.22984500 1.0
S S22 1 0.77015500 0.22984500 0.72984500 1.0
S S23 1 0.27015500 0.27015500 0.27015500 1.0
S S24 1 0.72984500 0.22984500 0.27015500 1.0
S S25 1 0.22984500 0.27015500 0.72984500 1.0
S S26 1 0.27015500 0.72984500 0.22984500 1.0
S S27 1 0.77015500 0.77015500 0.77015500 1.0
|
[
[
0.762088655506033,
4.160919892055457,
2.4016750177422868
],
[
-2.402308220287241,
4.361910971363854,
-0.0820542641518396
],
[
0.05802112688457092,
2.740448081485572,
-0.08205426453750726
],
[
2.5763716009409525,
4.261415431709656,
0.08205426412455451
],
[
4.8626375674590525,
0.1004955396541986,
0.0820542637661729
],
[
3.9845066581838777,
1.4204718105698853,
4.557187241513664
],
[
6.506035877756807,
1.0116010834624337e-17,
-2.3002310444760714
],
[
1.6676407554652197,
2.8884385165979847,
-2.3002310437176297
],
[
4.920658694343623,
2.84094362113977,
-0.058169130402676315
],
[
0.027421190684011443,
5.634392346821326,
0.019389709872816175
],
[
4.920658694343623,
2.84094362113977,
3.1989193915280643
],
[
0.1322345013126608,
0.229036874736288,
3.5729350425461393
],
[
1.7724540660938677,
2.611906746403483,
1.2533142889556934
],
[
3.015970126937094,
5.069351122423397e-16,
-1.066306464572567
]
] |
[
[
6.560878259124831,
0,
-2.3196207543617815
],
[
-3.280439129562416,
5.68188724227954,
-2.3196207528191097
],
[
0,
0,
6.958862260000001
]
] |
[
28,
28,
28,
28,
28,
28,
83,
83,
83,
83,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.444201
| 0
| 0
| 199
| 199
|
[
"Bi",
"Ni",
"S"
] |
mp-867739
|
mp-867739
|
Nb3GeS6
|
# generated using pymatgen
data_Nb3GeS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82395836
_cell_length_b 5.82395836
_cell_length_c 13.65964700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000415
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3GeS6
_chemical_formula_sum 'Nb6 Ge2 S12'
_cell_volume 401.24220920
_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
Nb Nb0 1 0.33333300 0.66666700 0.25000000 1
Nb Nb1 1 0.00000000 0.00000000 0.25000000 1
Nb Nb2 1 0.00000000 0.00000000 0.75000000 1
Nb Nb3 1 0.33333300 0.66666700 0.75000000 1
Nb Nb4 1 0.66666700 0.33333300 0.75000000 1
Nb Nb5 1 0.66666700 0.33333300 0.25000000 1
Ge Ge6 1 0.00000000 0.00000000 0.00000000 1
Ge Ge7 1 0.00000000 0.00000000 0.50000000 1
S S8 1 0.00000000 0.66566600 0.63513500 1
S S9 1 0.00000000 0.66566600 0.86486500 1
S S10 1 0.00000000 0.33433400 0.13513500 1
S S11 1 0.00000000 0.33433400 0.36486500 1
S S12 1 0.33433400 0.33433400 0.63513500 1
S S13 1 0.33433400 0.33433400 0.86486500 1
S S14 1 0.66566600 0.66566600 0.13513500 1
S S15 1 0.66566600 0.66566600 0.36486500 1
S S16 1 0.33433400 0.00000000 0.13513500 1
S S17 1 0.33433400 0.00000000 0.36486500 1
S S18 1 0.66566600 0.00000000 0.63513500 1
S S19 1 0.66566600 0.00000000 0.86486500 1
|
# generated using pymatgen
data_Nb3GeS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82395836
_cell_length_b 5.82395836
_cell_length_c 13.65964700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3GeS6
_chemical_formula_sum 'Nb6 Ge2 S12'
_cell_volume 401.24222528
_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
Nb Nb0 1 0.33333333 0.66666667 0.25000000 1.0
Nb Nb1 1 0.00000000 0.00000000 0.25000000 1.0
Nb Nb2 1 0.00000000 0.00000000 0.75000000 1.0
Nb Nb3 1 0.33333333 0.66666667 0.75000000 1.0
Nb Nb4 1 0.66666667 0.33333333 0.75000000 1.0
Nb Nb5 1 0.66666667 0.33333333 0.25000000 1.0
Ge Ge6 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge7 1 0.00000000 0.00000000 0.50000000 1.0
S S8 1 0.00000000 0.66566600 0.63513500 1.0
S S9 1 0.00000000 0.66566600 0.86486500 1.0
S S10 1 0.00000000 0.33433400 0.13513500 1.0
S S11 1 0.00000000 0.33433400 0.36486500 1.0
S S12 1 0.33433400 0.33433400 0.63513500 1.0
S S13 1 0.33433400 0.33433400 0.86486500 1.0
S S14 1 0.66566600 0.66566600 0.13513500 1.0
S S15 1 0.66566600 0.66566600 0.36486500 1.0
S S16 1 0.33433400 0.00000000 0.13513500 1.0
S S17 1 0.33433400 0.00000000 0.36486500 1.0
S S18 1 0.66566600 0.00000000 0.63513500 1.0
S S19 1 0.66566600 0.00000000 0.86486500 1.0
|
[
[
2.9119789973396157,
1.681231998600592,
10.244735250000002
],
[
0,
0,
10.24473525
],
[
0,
0,
3.41491175
],
[
2.9119789973396157,
1.681231998600592,
3.4149117500000026
],
[
6.5148629202767835e-18,
3.362463997201184,
3.414911750000002
],
[
6.5148629202767835e-18,
3.362463997201184,
10.24473525
],
[
0,
0,
0
],
[
0,
0,
6.8298235
],
[
3.885552583436159,
3.357416938741385,
4.983927102655001
],
[
3.885552583436159,
3.357416938741385,
1.845896397345002
],
[
-0.973573586096543,
1.686279057060391,
11.813750602655
],
[
-0.973573586096543,
1.686279057060391,
8.675719897345
],
[
3.8768108224861444,
5.3039747189630027e-17,
4.9839271026550005
],
[
3.8768108224861444,
5.3039747189630027e-17,
1.845896397345001
],
[
1.9471471721930855,
3.2313704354239345e-16,
11.813750602655
],
[
1.9471471721930855,
3.2313704354239345e-16,
8.675719897345001
],
[
1.9384054112430724,
3.3574169387413844,
11.813750602655
],
[
1.9384054112430724,
3.3574169387413844,
8.675719897345001
],
[
0.9735735860965429,
1.6862790570603907,
4.9839271026550005
],
[
0.9735735860965429,
1.6862790570603907,
1.8458963973450007
]
] |
[
[
5.8239579946792315,
0,
1.6497930278561555e-15
],
[
-2.911978997339615,
5.043695995801775,
3.5661459819707344e-16
],
[
0,
0,
13.659647
]
] |
[
41,
41,
41,
41,
41,
41,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.283713
| 0
| 0
| 193
| 193
|
[
"Ge",
"Nb",
"S"
] |
mp-31087
|
mp-31087
|
Tb2Pd2Pb
|
# generated using pymatgen
data_Tb2Pd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97915600
_cell_length_b 7.97915600
_cell_length_c 3.61498800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Pd2Pb
_chemical_formula_sum 'Tb4 Pd4 Pb2'
_cell_volume 230.15518965
_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
Tb Tb0 1 0.67156000 0.17156000 0.50000000 1
Tb Tb1 1 0.17156000 0.32844000 0.50000000 1
Tb Tb2 1 0.82844000 0.67156000 0.50000000 1
Tb Tb3 1 0.32844000 0.82844000 0.50000000 1
Pd Pd4 1 0.37495000 0.12505000 0.00000000 1
Pd Pd5 1 0.12505000 0.62505000 0.00000000 1
Pd Pd6 1 0.62505000 0.87495000 0.00000000 1
Pd Pd7 1 0.87495000 0.37495000 0.00000000 1
Pb Pb8 1 0.00000000 0.00000000 0.00000000 1
Pb Pb9 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Tb2Pd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97915600
_cell_length_b 7.97915600
_cell_length_c 3.61498800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Pd2Pb
_chemical_formula_sum 'Tb4 Pd4 Pb2'
_cell_volume 230.15518965
_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
Tb Tb0 1 0.17156000 0.67156000 0.50000000 1.0
Tb Tb1 1 0.32844000 0.17156000 0.50000000 1.0
Tb Tb2 1 0.67156000 0.82844000 0.50000000 1.0
Tb Tb3 1 0.82844000 0.32844000 0.50000000 1.0
Pd Pd4 1 0.12505000 0.37495000 0.00000000 1.0
Pd Pd5 1 0.62505000 0.12505000 0.00000000 1.0
Pd Pd6 1 0.87495000 0.62505000 0.00000000 1.0
Pd Pd7 1 0.37495000 0.87495000 0.00000000 1.0
Pb Pb8 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb9 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.8074939999999997,
5.35848200336,
1.3689040033600004
],
[
1.807494,
1.36890400336,
2.6206739966400003
],
[
1.8074939999999995,
6.61025199664,
5.358482003360001
],
[
1.8074939999999997,
2.62067399664,
6.61025199664
],
[
-1.8319396816718799e-16,
2.9917845422,
0.9977934578000001
],
[
3.614988,
0.9977934578,
4.9873714578
],
[
3.6149879999999994,
4.9873714578,
6.9813625422
],
[
3.6149879999999994,
6.981362542199999,
2.9917845422000005
],
[
0,
0,
0
],
[
-2.4429119638243486e-16,
3.989578,
3.9895780000000003
]
] |
[
[
3.614988,
0,
2.213541741578046e-16
],
[
-4.885823927648699e-16,
7.979156,
4.885823927648699e-16
],
[
0,
0,
7.979156
]
] |
[
65,
65,
65,
65,
46,
46,
46,
46,
82,
82
] |
[
1,
1,
1
] | -0.839919
| 0
| 0
| 127
| 127
|
[
"Pb",
"Pd",
"Tb"
] |
mp-1018732
|
mp-1018732
|
HoTe2
|
# generated using pymatgen
data_HoTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43810300
_cell_length_b 4.43810300
_cell_length_c 8.87397000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTe2
_chemical_formula_sum 'Ho2 Te4'
_cell_volume 174.78844171
_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
Ho Ho0 1 0.00000000 0.50000000 0.72877800 1
Ho Ho1 1 0.50000000 0.00000000 0.27122200 1
Te Te2 1 0.00000000 0.50000000 0.37228700 1
Te Te3 1 0.50000000 0.00000000 0.62771300 1
Te Te4 1 0.00000000 0.00000000 0.00000000 1
Te Te5 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_HoTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43810300
_cell_length_b 4.43810300
_cell_length_c 8.87397000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTe2
_chemical_formula_sum 'Ho2 Te4'
_cell_volume 174.78844171
_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
Ho Ho0 1 0.00000000 0.50000000 0.72877800 1.0
Ho Ho1 1 0.50000000 0.00000000 0.27122200 1.0
Te Te2 1 0.00000000 0.50000000 0.37228700 1.0
Te Te3 1 0.50000000 0.00000000 0.62771300 1.0
Te Te4 1 0.00000000 0.00000000 0.00000000 1.0
Te Te5 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
-1.3587771583090664e-16,
2.2190515,
6.467154108660001
],
[
2.2190515,
0,
2.4068158913400004
],
[
-1.3587771583090664e-16,
2.2190515,
3.30366366939
],
[
2.2190515,
0,
5.570306330609999
],
[
0,
0,
0
],
[
2.2190515,
2.2190515,
2.717554316618133e-16
]
] |
[
[
4.438103,
0,
2.717554316618133e-16
],
[
-2.717554316618133e-16,
4.438103,
2.717554316618133e-16
],
[
0,
0,
8.87397
]
] |
[
67,
67,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.403617
| 0
| 0.057895
| 129
| 129
|
[
"Ho",
"Te"
] |
mp-14363
|
mp-14363
|
Rb2LiAsO4
|
# generated using pymatgen
data_Rb2LiAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69776383
_cell_length_b 6.69776383
_cell_length_c 8.00859400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 127.63086778
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiAsO4
_chemical_formula_sum 'Rb4 Li2 As2 O8'
_cell_volume 284.52447584
_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
Rb Rb0 1 0.93923200 0.06076800 0.84937700 1
Rb Rb1 1 0.06076800 0.93923200 0.34937700 1
Rb Rb2 1 0.39699800 0.60300200 0.49695100 1
Rb Rb3 1 0.60300200 0.39699800 0.99695100 1
Li Li4 1 0.20401600 0.79598400 0.76942800 1
Li Li5 1 0.79598400 0.20401600 0.26942800 1
As As6 1 0.31066100 0.68933900 0.05536500 1
As As7 1 0.68933900 0.31066100 0.55536500 1
O O8 1 0.11839500 0.40692700 0.16035200 1
O O9 1 0.88160500 0.59307300 0.66035200 1
O O10 1 0.36598600 0.63401400 0.85520400 1
O O11 1 0.63401400 0.36598600 0.35520400 1
O O12 1 0.59307300 0.88160500 0.16035200 1
O O13 1 0.40692700 0.11839500 0.66035200 1
O O14 1 0.83236800 0.16763200 0.52387100 1
O O15 1 0.16763200 0.83236800 0.02387100 1
|
# generated using pymatgen
data_Rb2LiAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91096600
_cell_length_b 12.02084200
_cell_length_c 8.00859400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiAsO4
_chemical_formula_sum 'Rb8 Li4 As4 O16'
_cell_volume 569.04895116
_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
Rb Rb0 1 0.00000000 0.06076800 0.15062300 1.0
Rb Rb1 1 0.50000000 0.43923200 0.65062300 1.0
Rb Rb2 1 0.50000000 0.10300200 0.50304900 1.0
Rb Rb3 1 0.00000000 0.39699800 0.00304900 1.0
Rb Rb4 1 0.50000000 0.56076800 0.15062300 1.0
Rb Rb5 1 0.00000000 0.93923200 0.65062300 1.0
Rb Rb6 1 0.00000000 0.60300200 0.50304900 1.0
Rb Rb7 1 0.50000000 0.89699800 0.00304900 1.0
Li Li8 1 0.50000000 0.29598400 0.23057200 1.0
Li Li9 1 0.00000000 0.20401600 0.73057200 1.0
Li Li10 1 0.00000000 0.79598400 0.23057200 1.0
Li Li11 1 0.50000000 0.70401600 0.73057200 1.0
As As12 1 0.50000000 0.18933900 0.94463500 1.0
As As13 1 0.00000000 0.31066100 0.44463500 1.0
As As14 1 0.00000000 0.68933900 0.94463500 1.0
As As15 1 0.50000000 0.81066100 0.44463500 1.0
O O16 1 0.73733900 0.14426600 0.83964800 1.0
O O17 1 0.76266100 0.35573400 0.33964800 1.0
O O18 1 0.50000000 0.13401400 0.14479600 1.0
O O19 1 0.00000000 0.36598600 0.64479600 1.0
O O20 1 0.26266100 0.14426600 0.83964800 1.0
O O21 1 0.23733900 0.35573400 0.33964800 1.0
O O22 1 0.00000000 0.16763200 0.47612900 1.0
O O23 1 0.50000000 0.33236800 0.97612900 1.0
O O24 1 0.23733900 0.64426600 0.83964800 1.0
O O25 1 0.26266100 0.85573400 0.33964800 1.0
O O26 1 0.00000000 0.63401400 0.14479600 1.0
O O27 1 0.50000000 0.86598600 0.64479600 1.0
O O28 1 0.76266100 0.64426600 0.83964800 1.0
O O29 1 0.73733900 0.85573400 0.33964800 1.0
O O30 1 0.50000000 0.66763200 0.47612900 1.0
O O31 1 0.00000000 0.83236800 0.97612900 1.0
|
[
[
4.941805132985797e-16,
0.7304825263606981,
1.2062784540619997
],
[
2.955482998500044,
5.279938471209559,
5.210575454062002
],
[
2.955482998500045,
1.2381707671834636,
4.028715203106002
],
[
-1.3031487061743142e-15,
4.772250230386794,
0.02441820310600074
],
[
2.9554829985000435,
3.5579768970896715,
1.8465575357680017
],
[
-3.2001437298085347e-16,
2.452444100480587,
5.850854535768001
],
[
2.9554829985000444,
2.2760142025179104,
7.565198193190001
],
[
-1.7014979460440248e-16,
3.7344067950523474,
3.560901193190001
],
[
4.358385757262049,
1.7341987912709418,
6.724399934912002
],
[
-1.402902758762005,
4.276222206299315,
2.720102934912
],
[
2.955482998500045,
1.6109611191367612,
1.1596123768240014
],
[
-1.0984765385105528e-16,
4.399459878433496,
5.163909376824002
],
[
1.5525802397380406,
1.7341987912709416,
6.724399934912001
],
[
1.402902758762003,
4.276222206299316,
2.720102934912001
],
[
-4.3440973385253017e-16,
2.0150777853293937,
3.813123852626001
],
[
2.9554829985000435,
3.995343212240863,
7.817420852626002
]
] |
[
[
5.91096599700009,
0,
1.674440388933929e-15
],
[
-2.955482998500046,
6.010420997570258,
4.1011975179272086e-16
],
[
0,
0,
8.008594
]
] |
[
37,
37,
37,
37,
3,
3,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.109026
| 3.5638
| 0
| 36
| 36
|
[
"As",
"Li",
"O",
"Rb"
] |
mp-1017557
|
mp-1017557
|
Dy3AlN
|
# generated using pymatgen
data_Dy3AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77389100
_cell_length_b 4.77389100
_cell_length_c 4.77389100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3AlN
_chemical_formula_sum 'Dy3 Al1 N1'
_cell_volume 108.79714431
_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
Dy Dy0 1 0.50000000 0.50000000 0.00000000 1
Dy Dy1 1 0.50000000 0.00000000 0.50000000 1
Dy Dy2 1 0.00000000 0.50000000 0.50000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Dy3AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77389100
_cell_length_b 4.77389100
_cell_length_c 4.77389100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3AlN
_chemical_formula_sum 'Dy3 Al1 N1'
_cell_volume 108.79714431
_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
Dy Dy0 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy1 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.00000000 0.50000000 0.50000000 1.0
Al Al3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.3869455,
2.3869455,
2.9231651663141787e-16
],
[
2.3869455,
0,
2.3869455
],
[
-1.4615825831570893e-16,
2.3869455,
2.3869455
],
[
0,
0,
0
],
[
2.3869455,
2.3869455,
2.3869455000000004
]
] |
[
[
4.773891,
0,
2.9231651663141787e-16
],
[
-2.9231651663141787e-16,
4.773891,
2.9231651663141787e-16
],
[
0,
0,
4.773891
]
] |
[
66,
66,
66,
13,
7
] |
[
1,
1,
1
] | -0.990015
| 0
| 0
| 221
| 221
|
[
"Al",
"Dy",
"N"
] |
mp-1228938
|
mp-1228938
|
AlCuNi6
|
# generated using pymatgen
data_AlCuNi6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54276100
_cell_length_b 3.54276100
_cell_length_c 7.09128800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCuNi6
_chemical_formula_sum 'Al1 Cu1 Ni6'
_cell_volume 89.00385841
_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 Al0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.00000000 0.00000000 0.50000000 1
Ni Ni2 1 0.50000000 0.50000000 0.00000000 1
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1
Ni Ni4 1 0.50000000 0.00000000 0.25060000 1
Ni Ni5 1 0.50000000 0.00000000 0.74940000 1
Ni Ni6 1 0.00000000 0.50000000 0.25060000 1
Ni Ni7 1 0.00000000 0.50000000 0.74940000 1
|
# generated using pymatgen
data_AlCuNi6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54276100
_cell_length_b 3.54276100
_cell_length_c 7.09128800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCuNi6
_chemical_formula_sum 'Al1 Cu1 Ni6'
_cell_volume 89.00385841
_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 Al0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni2 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.25060000 1.0
Ni Ni5 1 0.50000000 0.00000000 0.74940000 1.0
Ni Ni6 1 0.00000000 0.50000000 0.25060000 1.0
Ni Ni7 1 0.00000000 0.50000000 0.74940000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.545644
],
[
1.7713805,
1.7713805,
2.169315459397038e-16
],
[
1.7713805,
1.7713805,
3.545644
],
[
1.7713805,
0,
1.7770767727999999
],
[
1.7713805,
0,
5.3142112271999995
],
[
-1.084657729698519e-16,
1.7713805,
1.7770767727999999
],
[
-1.084657729698519e-16,
1.7713805,
5.3142112271999995
]
] |
[
[
3.542761,
0,
2.169315459397038e-16
],
[
-2.169315459397038e-16,
3.542761,
2.169315459397038e-16
],
[
0,
0,
7.091288
]
] |
[
13,
29,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.188907
| 0
| 0.028141
| 123
| 123
|
[
"Al",
"Cu",
"Ni"
] |
mp-569086
|
mp-569086
|
DyInNi
|
# generated using pymatgen
data_DyInNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51543420
_cell_length_b 7.51543420
_cell_length_c 3.72632200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000180
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyInNi
_chemical_formula_sum 'Dy3 In3 Ni3'
_cell_volume 182.27166401
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.40947900 0.40947900 0.50000000 1
Dy Dy1 1 0.59052100 0.00000000 0.50000000 1
Dy Dy2 1 0.00000000 0.59052100 0.50000000 1
In In3 1 0.74433000 0.74433000 0.00000000 1
In In4 1 0.00000000 0.25567000 0.00000000 1
In In5 1 0.25567000 0.00000000 0.00000000 1
Ni Ni6 1 0.66666700 0.33333300 0.00000000 1
Ni Ni7 1 0.33333300 0.66666700 0.00000000 1
Ni Ni8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_DyInNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51543420
_cell_length_b 7.51543420
_cell_length_c 3.72632200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyInNi
_chemical_formula_sum 'Dy3 In3 Ni3'
_cell_volume 182.27166712
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.40947900 0.40947900 0.50000000 1.0
Dy Dy1 1 0.59052100 0.00000000 0.50000000 1.0
Dy Dy2 1 0.00000000 0.59052100 0.50000000 1.0
In In3 1 0.74433000 0.74433000 0.00000000 1.0
In In4 1 0.00000000 0.25567000 0.00000000 1.0
In In5 1 0.25567000 0.00000000 0.00000000 1.0
Ni Ni6 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni7 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.8631610000000016,
3.843439481677767,
-2.2190107388638864
],
[
1.8631610000000012,
2.6651173379404463,
1.5387063241180312
],
[
1.8631610000000025,
6.508556819618213,
0.6803048236905428
],
[
3.7263220000000006,
1.6640427220717888,
6.5546987213204435
],
[
2.4918456914777826e-15,
6.508556819618213,
-1.836245833613656
],
[
1.854755503537658e-15,
4.8445140975464245,
2.7969817212379
],
[
3.726322000000001,
2.169518939872739,
3.757717168157448
],
[
3.726322000000002,
4.339037879745476,
1.3631489525930524e-7
],
[
1.863161,
0,
1.1408570774730908e-16
]
] |
[
[
3.726322,
0,
2.2817141549461816e-16
],
[
2.4918456914777826e-15,
6.508556819618213,
-3.757716895527656
],
[
0,
0,
7.5154342
]
] |
[
66,
66,
66,
49,
49,
49,
28,
28,
28
] |
[
1,
1,
1
] | -0.500505
| 0
| 0
| 189
| 189
|
[
"Dy",
"In",
"Ni"
] |
mp-27440
|
mp-27440
|
ZrCl
|
# generated using pymatgen
data_ZrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.05597958
_cell_length_b 10.05597958
_cell_length_c 10.05597911
_cell_angle_alpha 19.77640457
_cell_angle_beta 19.77640457
_cell_angle_gamma 19.77640803
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCl
_chemical_formula_sum 'Zr2 Cl2'
_cell_volume 101.81847651
_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
Zr Zr0 1 0.62660800 0.62660800 0.62660800 1
Zr Zr1 1 0.37339200 0.37339200 0.37339200 1
Cl Cl2 1 0.90082400 0.90082400 0.90082400 1
Cl Cl3 1 0.09917600 0.09917600 0.09917600 1
|
# generated using pymatgen
data_ZrCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45375166
_cell_length_b 3.45375166
_cell_length_c 29.56889075
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCl
_chemical_formula_sum 'Zr6 Cl6'
_cell_volume 305.45544986
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.33333333 0.66666667 0.29327467 1.0
Zr Zr1 1 0.33333333 0.66666667 0.04005867 1.0
Zr Zr2 1 0.00000000 0.00000000 0.62660800 1.0
Zr Zr3 1 0.00000000 0.00000000 0.37339200 1.0
Zr Zr4 1 0.66666667 0.33333333 0.95994133 1.0
Zr Zr5 1 0.66666667 0.33333333 0.70672533 1.0
Cl Cl6 1 0.66666667 0.33333333 0.23415733 1.0
Cl Cl7 1 0.00000000 0.00000000 0.09917600 1.0
Cl Cl8 1 0.33333333 0.66666667 0.56749067 1.0
Cl Cl9 1 0.66666667 0.33333333 0.43250933 1.0
Cl Cl10 1 0.00000000 0.00000000 0.90082400 1.0
Cl Cl11 1 0.33333333 0.66666667 0.76584267 1.0
|
[
[
3.1656069743109256,
1.8646918174932072,
1.951768902855489
],
[
1.886366467315938,
1.1111588219707116,
9.290408847015259
],
[
4.550938923580078,
2.6807176764444454,
4.060491556203011
],
[
0.5010345180467859,
0.29513296301947367,
7.181686193667742
]
] |
[
[
3.4024449139057986,
0,
0.5930993199353746
],
[
1.6495285277210654,
2.975850639463919,
0.5930993199353748
],
[
0,
0,
10.05597911
]
] |
[
40,
40,
17,
17
] |
[
1,
1,
1
] | -1.590055
| 0
| 0
| 166
| 166
|
[
"Zr",
"Cl"
] |
mp-759093
|
mp-759093
|
LiMnF3
|
# generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04817300
_cell_length_b 5.38545300
_cell_length_c 9.00696600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF3
_chemical_formula_sum 'Li4 Mn4 F12'
_cell_volume 244.86966839
_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
Li Li0 1 0.00000000 0.25000000 0.18776700 1
Li Li1 1 0.00000000 0.75000000 0.81223300 1
Li Li2 1 0.50000000 0.75000000 0.68776700 1
Li Li3 1 0.50000000 0.25000000 0.31223300 1
Mn Mn4 1 0.00000000 0.75000000 0.40188200 1
Mn Mn5 1 0.00000000 0.25000000 0.59811800 1
Mn Mn6 1 0.50000000 0.75000000 0.09811800 1
Mn Mn7 1 0.50000000 0.25000000 0.90188200 1
F F8 1 0.78122200 0.91474800 0.58734700 1
F F9 1 0.78122200 0.41474800 0.41265300 1
F F10 1 0.75000000 0.45225400 0.75000000 1
F F11 1 0.75000000 0.95225400 0.25000000 1
F F12 1 0.71877800 0.41474800 0.08734700 1
F F13 1 0.71877800 0.91474800 0.91265300 1
F F14 1 0.28122200 0.08525200 0.08734700 1
F F15 1 0.28122200 0.58525200 0.91265300 1
F F16 1 0.25000000 0.54774600 0.25000000 1
F F17 1 0.25000000 0.04774600 0.75000000 1
F F18 1 0.21877800 0.08525200 0.41265300 1
F F19 1 0.21877800 0.58525200 0.58734700 1
|
# generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04817300
_cell_length_b 5.38545300
_cell_length_c 9.00696600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnF3
_chemical_formula_sum 'Li4 Mn4 F12'
_cell_volume 244.86966839
_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
Li Li0 1 0.50000000 0.25000000 0.68776700 1.0
Li Li1 1 0.50000000 0.75000000 0.31223300 1.0
Li Li2 1 0.00000000 0.75000000 0.18776700 1.0
Li Li3 1 0.00000000 0.25000000 0.81223300 1.0
Mn Mn4 1 0.50000000 0.75000000 0.90188200 1.0
Mn Mn5 1 0.50000000 0.25000000 0.09811800 1.0
Mn Mn6 1 0.00000000 0.75000000 0.59811800 1.0
Mn Mn7 1 0.00000000 0.25000000 0.40188200 1.0
F F8 1 0.71877800 0.91474800 0.08734700 1.0
F F9 1 0.71877800 0.41474800 0.91265300 1.0
F F10 1 0.75000000 0.45225400 0.25000000 1.0
F F11 1 0.75000000 0.95225400 0.75000000 1.0
F F12 1 0.78122200 0.41474800 0.58734700 1.0
F F13 1 0.78122200 0.91474800 0.41265300 1.0
F F14 1 0.21877800 0.08525200 0.58734700 1.0
F F15 1 0.21877800 0.58525200 0.41265300 1.0
F F16 1 0.25000000 0.54774600 0.75000000 1.0
F F17 1 0.25000000 0.04774600 0.25000000 1.0
F F18 1 0.28122200 0.08525200 0.91265300 1.0
F F19 1 0.28122200 0.58525200 0.08734700 1.0
|
[
[
-8.244097223010639e-17,
1.34636325,
1.691210984922
],
[
-2.473229166903192e-16,
4.0390897500000005,
7.315755015078
],
[
2.5240864999999997,
4.0390897500000005,
6.194693984922001
],
[
2.5240865,
1.34636325,
2.8122720150780003
],
[
-2.473229166903192e-16,
4.0390897500000005,
3.6197375100120004
],
[
-8.244097223010639e-17,
1.34636325,
5.387228489988001
],
[
2.5240864999999997,
4.0390897500000005,
0.8837454899880004
],
[
2.5240865,
1.34636325,
8.123220510012
],
[
3.9437438074059994,
4.926332360844,
5.290214459202001
],
[
3.943743807406,
2.233605860844,
3.7167515407980005
],
[
3.78612975,
2.435592661062,
6.755224500000001
],
[
3.7861297499999997,
5.1283191610620005,
2.2517415000000005
],
[
3.6285156925940005,
2.233605860844,
0.7867314592020004
],
[
3.628515692594,
4.926332360844,
8.220234540798002
],
[
1.4196573074060002,
0.459120639156,
0.786731459202
],
[
1.419657307406,
3.151847139156,
8.220234540798002
],
[
1.2620432499999998,
2.9498603389379996,
2.2517415000000005
],
[
1.26204325,
0.25713383893799996,
6.755224500000001
],
[
1.104429192594,
0.459120639156,
3.716751540798
],
[
1.1044291925939997,
3.151847139156,
5.290214459202
]
] |
[
[
5.048173,
0,
3.091114452996046e-16
],
[
-3.2976388892042556e-16,
5.385453,
3.2976388892042556e-16
],
[
0,
0,
9.006966
]
] |
[
3,
3,
3,
3,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.017922
| 3.63
| 0.029451
| 52
| 52
|
[
"F",
"Li",
"Mn"
] |
mp-24433
|
mp-24433
|
KHSeO3
|
# generated using pymatgen
data_KHSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20416100
_cell_length_b 5.85244946
_cell_length_c 6.82114064
_cell_angle_alpha 109.06023243
_cell_angle_beta 107.93427228
_cell_angle_gamma 91.28790157
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHSeO3
_chemical_formula_sum 'K2 H2 Se2 O6'
_cell_volume 185.06426775
_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
K K0 1 0.36287300 0.64322200 0.22588800 1
K K1 1 0.63712700 0.35677800 0.77411200 1
H H2 1 0.25801000 0.10095700 0.04740800 1
H H3 1 0.74199000 0.89904300 0.95259200 1
Se Se4 1 0.94858100 0.17847900 0.32195600 1
Se Se5 1 0.05141900 0.82152100 0.67804400 1
O O6 1 0.23789300 0.10736400 0.89675800 1
O O7 1 0.76210700 0.89263600 0.10324200 1
O O8 1 0.84881500 0.39854900 0.21672200 1
O O9 1 0.15118500 0.60145100 0.78327800 1
O O10 1 0.27294900 0.15261100 0.31404000 1
O O11 1 0.72705100 0.84738900 0.68596000 1
|
# generated using pymatgen
data_KHSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20416100
_cell_length_b 5.85244946
_cell_length_c 6.82114064
_cell_angle_alpha 109.06023243
_cell_angle_beta 107.93427228
_cell_angle_gamma 91.28790157
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHSeO3
_chemical_formula_sum 'K2 H2 Se2 O6'
_cell_volume 185.06426781
_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
K K0 1 0.36287300 0.64322200 0.22588800 1.0
K K1 1 0.63712700 0.35677800 0.77411200 1.0
H H2 1 0.25801000 0.10095700 0.04740800 1.0
H H3 1 0.74199000 0.89904300 0.95259200 1.0
Se Se4 1 0.94858100 0.17847900 0.32195600 1.0
Se Se5 1 0.05141900 0.82152100 0.67804400 1.0
O O6 1 0.23789300 0.10736400 0.89675800 1.0
O O7 1 0.76210700 0.89263600 0.10324200 1.0
O O8 1 0.84881500 0.39854900 0.21672200 1.0
O O9 1 0.15118500 0.60145100 0.78327800 1.0
O O10 1 0.27294900 0.15261100 0.31404000 1.0
O O11 1 0.72705100 0.84738900 0.68596000 1.0
|
[
[
1.3098882651950354,
3.524583862925379,
-0.2700061990841969
],
[
2.8845862002679423,
1.9549921822431304,
3.5774642075381196
],
[
1.2010769491044202,
0.5532015587920772,
-0.2830309156483542
],
[
2.9933975163585576,
4.9263744863764325,
3.590488924102277
],
[
4.561626107638917,
0.9779892529656304,
0.33490376128253063
],
[
-0.367151642175939,
4.501586792202879,
2.9725542471713924
],
[
1.096622856376123,
0.5883092025134719,
5.530497307538631
],
[
3.097851609086855,
4.891266842655038,
-2.223039299084707
],
[
3.901102414433308,
2.1838795532258644,
-0.6436326041542274
],
[
0.2933720510296696,
3.2956964919426452,
3.95109061260815
],
[
1.2359516174359322,
0.8362435798292114,
1.4130433076080817
],
[
2.9585228480270453,
4.643332465339298,
1.8944147008458412
]
] |
[
[
4.951292815130398,
0,
-1.60249529570576
],
[
-0.7568183496674206,
5.47957604516851,
-1.9111873358403175
],
[
0,
0,
6.82114064
]
] |
[
19,
19,
1,
1,
34,
34,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.560117
| 4.2487
| 0.015181
| 2
| 2
|
[
"H",
"K",
"O",
"Se"
] |
mp-1184650
|
mp-1184650
|
Hf3Ga
|
# generated using pymatgen
data_Hf3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46962966
_cell_length_b 5.46962966
_cell_length_c 5.46962966
_cell_angle_alpha 134.77640033
_cell_angle_beta 134.77640033
_cell_angle_gamma 65.87782209
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3Ga
_chemical_formula_sum 'Hf3 Ga1'
_cell_volume 81.20547760
_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
Hf Hf0 1 0.75000000 0.25000000 0.50000000 1
Hf Hf1 1 0.25000000 0.75000000 0.50000000 1
Hf Hf2 1 0.50000000 0.50000000 0.00000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Hf3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20598600
_cell_length_b 4.20598600
_cell_length_c 9.18078199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3Ga
_chemical_formula_sum 'Hf6 Ga2'
_cell_volume 162.41095494
_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
Hf Hf0 1 0.50000000 0.00000000 0.75000000 1.0
Hf Hf1 1 0.00000000 0.50000000 0.75000000 1.0
Hf Hf2 1 0.50000000 0.50000000 0.00000000 1.0
Hf Hf3 1 0.00000000 0.50000000 0.25000000 1.0
Hf Hf4 1 0.50000000 0.00000000 0.25000000 1.0
Hf Hf5 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.743621872829724,
0.9559523120351725,
1.1176744277859425
],
[
0.4655130486966007,
2.8678569361055177,
1.1176744279467996
],
[
1.6045674607631626,
1.911904624070345,
-1.6171404021336289
],
[
0,
0,
0
]
] |
[
[
3.882676284896286,
0,
-1.617140402294486
],
[
-0.6735413633699611,
3.8238092481406905,
-1.6171404019727718
],
[
0,
0,
5.46962966
]
] |
[
72,
72,
72,
31
] |
[
1,
1,
1
] | -0.227454
| 0
| 0.071129
| 139
| 139
|
[
"Ga",
"Hf"
] |
mp-23043
|
mp-23043
|
RbPb2Br5
|
# generated using pymatgen
data_RbPb2Br5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.78464930
_cell_length_b 9.78464930
_cell_length_c 9.78464930
_cell_angle_alpha 128.05358577
_cell_angle_beta 128.05358577
_cell_angle_gamma 76.53823738
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbPb2Br5
_chemical_formula_sum 'Rb2 Pb4 Br10'
_cell_volume 564.25720416
_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
Rb Rb0 1 0.75000000 0.75000000 0.00000000 1
Rb Rb1 1 0.25000000 0.25000000 0.00000000 1
Pb Pb2 1 0.66722600 0.83277400 0.50000000 1
Pb Pb3 1 0.16722600 0.66722600 0.83445300 1
Pb Pb4 1 0.33277400 0.16722600 0.50000000 1
Pb Pb5 1 0.83277400 0.33277400 0.16554700 1
Br Br6 1 0.21506900 0.71506900 0.18967800 1
Br Br7 1 0.47461000 0.97461000 0.18967800 1
Br Br8 1 0.50000000 0.50000000 0.00000000 1
Br Br9 1 0.00000000 0.00000000 0.00000000 1
Br Br10 1 0.78493200 0.28493200 0.81032200 1
Br Br11 1 0.28493200 0.47461000 0.50000000 1
Br Br12 1 0.97461000 0.78493200 0.50000000 1
Br Br13 1 0.71506800 0.52539000 0.50000000 1
Br Br14 1 0.52539000 0.02539000 0.81032200 1
Br Br15 1 0.02539000 0.21506900 0.50000000 1
|
# generated using pymatgen
data_RbPb2Br5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57039000
_cell_length_b 8.57039000
_cell_length_c 15.36405800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbPb2Br5
_chemical_formula_sum 'Rb4 Pb8 Br20'
_cell_volume 1128.51440827
_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
Rb Rb0 1 0.50000000 0.50000000 0.25000000 1.0
Rb Rb1 1 0.00000000 0.00000000 0.25000000 1.0
Rb Rb2 1 0.00000000 0.00000000 0.75000000 1.0
Rb Rb3 1 0.50000000 0.50000000 0.75000000 1.0
Pb Pb4 1 0.66722600 0.83277400 0.50000000 1.0
Pb Pb5 1 0.66722600 0.16722600 0.00000000 1.0
Pb Pb6 1 0.33277400 0.16722600 0.50000000 1.0
Pb Pb7 1 0.83277400 0.33277400 0.50000000 1.0
Pb Pb8 1 0.16722600 0.33277400 0.00000000 1.0
Pb Pb9 1 0.16722600 0.66722600 0.50000000 1.0
Pb Pb10 1 0.83277400 0.66722600 0.00000000 1.0
Pb Pb11 1 0.33277400 0.83277400 0.00000000 1.0
Br Br12 1 0.84483900 0.34483900 0.12977000 1.0
Br Br13 1 0.34483900 0.84483900 0.37023000 1.0
Br Br14 1 0.50000000 0.50000000 0.50000000 1.0
Br Br15 1 0.00000000 0.00000000 0.50000000 1.0
Br Br16 1 0.65516100 0.15516100 0.37023000 1.0
Br Br17 1 0.15516100 0.34483900 0.37023000 1.0
Br Br18 1 0.84483900 0.65516100 0.37023000 1.0
Br Br19 1 0.34483900 0.15516100 0.12977000 1.0
Br Br20 1 0.15516100 0.65516100 0.12977000 1.0
Br Br21 1 0.65516100 0.84483900 0.12977000 1.0
Br Br22 1 0.34483900 0.84483900 0.62977000 1.0
Br Br23 1 0.84483900 0.34483900 0.87023000 1.0
Br Br24 1 0.00000000 0.00000000 0.00000000 1.0
Br Br25 1 0.50000000 0.50000000 0.00000000 1.0
Br Br26 1 0.15516100 0.65516100 0.87023000 1.0
Br Br27 1 0.65516100 0.84483900 0.87023000 1.0
Br Br28 1 0.34483900 0.15516100 0.87023000 1.0
Br Br29 1 0.84483900 0.65516100 0.62977000 1.0
Br Br30 1 0.65516100 0.15516100 0.62977000 1.0
Br Br31 1 0.15516100 0.34483900 0.62977000 1.0
|
[
[
4.4072128364988306,
5.613495080388458,
-0.7377890992383747
],
[
1.4690709454996105,
1.8711650267961528,
3.0156200669205417
],
[
4.835053198543159,
1.2516297710840538,
6.652609514729482
],
[
0.6799667699092249,
2.4906927978481455,
7.907938685597927
],
[
1.0412305834552824,
6.2330303361005575,
-4.374778547047313
],
[
5.196317012089216,
4.993967309336466,
-5.630107717915757
],
[
1.6106303764644747,
0.19004300478152494,
6.342596652677932
],
[
3.1357669455281325,
2.132619173660325,
-0.31134445616757134
],
[
2.938141890999221,
3.7423300535923056,
6.0312401338410835
],
[
0,
0,
0
],
[
4.265659281817748,
7.294624587063193,
-4.064753622515496
],
[
0.7600974147569127,
5.874949227252631,
-1.4761098957719638
],
[
6.641328812588967,
3.552294533470887,
-2.899988182911102
],
[
5.1161863672415295,
1.6097108799319804,
3.7539408634541322
],
[
2.7405168364703094,
5.352040933524286,
2.589175423849738
],
[
-0.7650450305905268,
3.932365573713723,
5.17782893524257
]
] |
[
[
7.704771533629376,
0,
-3.7534091656606714
],
[
-1.8284877516309341,
7.484660107184611,
-3.753409166657159
],
[
0,
0,
9.7846493
]
] |
[
37,
37,
82,
82,
82,
82,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.484797
| 3.0853
| 0.003904
| 140
| 140
|
[
"Br",
"Pb",
"Rb"
] |
mp-9920
|
mp-9920
|
TiS3
|
# generated using pymatgen
data_TiS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41561700
_cell_length_b 5.02973000
_cell_length_c 9.51781385
_cell_angle_alpha 84.23301247
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiS3
_chemical_formula_sum 'Ti2 S6'
_cell_volume 162.68495804
_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
Ti Ti0 1 0.25000000 0.72297200 0.64135500 1
Ti Ti1 1 0.75000000 0.27702800 0.35864500 1
S S2 1 0.25000000 0.10425200 0.19956500 1
S S3 1 0.75000000 0.89574800 0.80043500 1
S S4 1 0.75000000 0.75884900 0.45332700 1
S S5 1 0.25000000 0.24115100 0.54667300 1
S S6 1 0.75000000 0.48981400 0.80064400 1
S S7 1 0.25000000 0.51018600 0.19935600 1
|
# generated using pymatgen
data_TiS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02973000
_cell_length_b 3.41561700
_cell_length_c 9.51781385
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.76698753
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiS3
_chemical_formula_sum 'Ti2 S6'
_cell_volume 162.68495811
_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
Ti Ti0 1 0.72297200 0.25000000 0.35864500 1.0
Ti Ti1 1 0.27702800 0.75000000 0.64135500 1.0
S S2 1 0.10425200 0.25000000 0.80043500 1.0
S S3 1 0.89574800 0.75000000 0.19956500 1.0
S S4 1 0.75884900 0.75000000 0.54667300 1.0
S S5 1 0.24115100 0.25000000 0.45332700 1.0
S S6 1 0.48981400 0.75000000 0.19935600 1.0
S S7 1 0.51018600 0.25000000 0.80064400 1.0
|
[
[
2.56171275,
1.3863238457134126,
5.964286821987915
],
[
0.8539042499999998,
3.6179495335602074,
3.0481243980294312
],
[
2.5617127499999994,
4.4825678709375865,
1.4467091259735485
],
[
0.8539042500000004,
0.5217055083360335,
7.5657020940437985
],
[
0.8539042500000003,
1.2067855296852128,
4.192803649556002
],
[
2.5617127499999994,
3.7974878495884075,
4.8196075704613435
],
[
0.8539042499999999,
2.5531102182780914,
7.36253120593907
],
[
2.56171275,
2.4511631609955287,
1.6498800140782768
]
] |
[
[
3.415617,
0,
2.0914622130816426e-16
],
[
-3.064233687992874e-16,
5.00427337927362,
-0.505402629982653
],
[
0,
0,
9.51781385
]
] |
[
22,
22,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.342453
| 0.2324
| 0
| 11
| 11
|
[
"Ti",
"S"
] |
mp-753883
|
mp-753883
|
La4Bi2O9
|
# generated using pymatgen
data_La4Bi2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84895700
_cell_length_b 5.85465833
_cell_length_c 9.23622521
_cell_angle_alpha 107.93200039
_cell_angle_beta 93.52215625
_cell_angle_gamma 91.30189330
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Bi2O9
_chemical_formula_sum 'La4 Bi2 O9'
_cell_volume 300.06063790
_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
La La0 1 0.47986600 0.51013100 0.00144000 1
La La1 1 0.01553100 0.65239900 0.29494500 1
La La2 1 0.50532000 0.82601400 0.63818200 1
La La3 1 0.45753000 0.14911100 0.28301600 1
Bi Bi4 1 0.92787400 0.99648700 0.01708700 1
Bi Bi5 1 0.07588900 0.24319700 0.60740700 1
O O6 1 0.74007800 0.85226400 0.16770500 1
O O7 1 0.23337900 0.33812600 0.14700000 1
O O8 1 0.80298000 0.93263800 0.51956500 1
O O9 1 0.72856900 0.33446200 0.15246900 1
O O10 1 0.27382900 0.48285100 0.49122700 1
O O11 1 0.21885400 0.81582600 0.11232900 1
O O12 1 0.26789200 0.97877800 0.45380500 1
O O13 1 0.68271900 0.71089600 0.83755400 1
O O14 1 0.31868700 0.18415600 0.78093600 1
|
# generated using pymatgen
data_La4Bi2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84895700
_cell_length_b 5.85465833
_cell_length_c 9.23622521
_cell_angle_alpha 107.93200039
_cell_angle_beta 93.52215625
_cell_angle_gamma 91.30189330
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Bi2O9
_chemical_formula_sum 'La4 Bi2 O9'
_cell_volume 300.06063819
_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
La La0 1 0.47986600 0.51013100 0.00144000 1.0
La La1 1 0.01553100 0.65239900 0.29494500 1.0
La La2 1 0.50532000 0.82601400 0.63818200 1.0
La La3 1 0.45753000 0.14911100 0.28301600 1.0
Bi Bi4 1 0.92787400 0.99648700 0.01708700 1.0
Bi Bi5 1 0.07588900 0.24319700 0.60740700 1.0
O O6 1 0.74007800 0.85226400 0.16770500 1.0
O O7 1 0.23337900 0.33812600 0.14700000 1.0
O O8 1 0.80298000 0.93263800 0.51956500 1.0
O O9 1 0.72856900 0.33446200 0.15246900 1.0
O O10 1 0.27382900 0.48285100 0.49122700 1.0
O O11 1 0.21885400 0.81582600 0.11232900 1.0
O O12 1 0.26789200 0.97877800 0.45380500 1.0
O O13 1 0.68271900 0.71089600 0.83755400 1.0
O O14 1 0.31868700 0.18415600 0.78093600 1.0
|
[
[
2.6768288838616567,
2.838826884475219,
-1.078680632544824
],
[
-0.06866155178435746,
3.6305337660419545,
1.5425967793415851
],
[
2.7482814764524575,
4.5966834992441425,
4.2238613867978465
],
[
2.634602334960754,
0.8297874772773746,
2.1808118490431188
],
[
5.173480038199131,
5.545348323528775,
-1.9718384243542726
],
[
0.38363904530352316,
1.3533664525851592,
5.144496934240137
],
[
4.112366493056772,
4.742762066744401,
-0.2532429302180331
],
[
1.279867594088555,
1.8816366367463806,
0.6643666025407992
],
[
4.459953554878195,
5.19003516328786,
2.829132323121428
],
[
4.171636581183795,
1.8612468511722493,
0.5435486226670383
],
[
1.480666000214674,
2.6870164722311407,
3.568311595482826
],
[
1.0784071692473964,
4.539988320360614,
-0.5117354654498218
],
[
1.3248901054925781,
5.446799548219744,
2.330859151332797
],
[
3.812035030753616,
3.9560635932062453,
6.209071008334253
],
[
1.8154907794497444,
1.0248093210124818,
6.766431866741359
]
] |
[
[
5.837909000771789,
0,
-0.35932782602623276
],
[
-0.2442218894807382,
5.564897809533667,
-1.8025793184168766
],
[
0,
0,
9.23622521
]
] |
[
57,
57,
57,
57,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.082438
| 2.5528
| 0.056809
| 1
| 1
|
[
"Bi",
"La",
"O"
] |
mp-1516548
|
mp-1516548
|
KNa(WO3)4
|
# generated using pymatgen
data_KNa(WO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54554841
_cell_length_b 5.54554841
_cell_length_c 7.84858578
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNa(WO3)4
_chemical_formula_sum 'K1 Na1 W4 O12'
_cell_volume 241.36839961
_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
K K0 1 0.00000000 0.00000000 0.50000000 1
Na Na1 1 0.50000000 0.50000000 0.00000000 1
W W2 1 0.00000000 0.50000000 0.75103991 1
W W3 1 0.00000000 0.50000000 0.24896009 1
W W4 1 0.50000000 0.00000000 0.75103991 1
W W5 1 0.50000000 0.00000000 0.24896009 1
O O6 1 0.25213929 0.25213929 0.75233559 1
O O7 1 0.25213929 0.25213929 0.24766441 1
O O8 1 0.74786071 0.74786071 0.24766441 1
O O9 1 0.74786071 0.74786071 0.75233559 1
O O10 1 0.74786071 0.25213929 0.24766441 1
O O11 1 0.74786071 0.25213929 0.75233559 1
O O12 1 0.25213929 0.74786071 0.24766441 1
O O13 1 0.25213929 0.74786071 0.75233559 1
O O14 1 0.00000000 0.50000000 0.50000000 1
O O15 1 0.00000000 0.50000000 0.00000000 1
O O16 1 0.50000000 0.00000000 0.50000000 1
O O17 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_KNa(WO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54554841
_cell_length_b 5.54554841
_cell_length_c 7.84858578
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNa(WO3)4
_chemical_formula_sum 'K1 Na1 W4 O12'
_cell_volume 241.36839961
_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
K K0 1 0.00000000 0.00000000 0.50000000 1.0
Na Na1 1 0.50000000 0.50000000 0.00000000 1.0
W W2 1 0.00000000 0.50000000 0.75103991 1.0
W W3 1 0.00000000 0.50000000 0.24896009 1.0
W W4 1 0.50000000 0.00000000 0.75103991 1.0
W W5 1 0.50000000 0.00000000 0.24896009 1.0
O O6 1 0.25213929 0.25213929 0.75233559 1.0
O O7 1 0.25213929 0.25213929 0.24766441 1.0
O O8 1 0.74786071 0.74786071 0.24766441 1.0
O O9 1 0.74786071 0.74786071 0.75233559 1.0
O O10 1 0.74786071 0.25213929 0.24766441 1.0
O O11 1 0.74786071 0.25213929 0.75233559 1.0
O O12 1 0.25213929 0.74786071 0.24766441 1.0
O O13 1 0.25213929 0.74786071 0.75233559 1.0
O O14 1 0.00000000 0.50000000 0.50000000 1.0
O O15 1 0.00000000 0.50000000 0.00000000 1.0
O O16 1 0.50000000 0.00000000 0.50000000 1.0
O O17 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
3.92429289
],
[
2.772774205,
2.772774205,
3.395669054911597e-16
],
[
-1.6978345274557986e-16,
2.772774205,
5.89460115783848
],
[
-1.6978345274557986e-16,
2.772774205,
1.9539846221615202
],
[
2.772774205,
0,
5.89460115783848
],
[
2.772774205,
0,
1.9539846221615202
],
[
1.3982506387580291,
1.3982506387580291,
5.90477041346191
],
[
1.3982506387580291,
1.3982506387580291,
1.94381536653809
],
[
4.147297771241972,
4.147297771241972,
1.9438153665380902
],
[
4.147297771241972,
4.147297771241972,
5.904770413461911
],
[
4.147297771241972,
1.3982506387580291,
1.94381536653809
],
[
4.147297771241972,
1.3982506387580291,
5.904770413461911
],
[
1.398250638758029,
4.147297771241972,
1.94381536653809
],
[
1.398250638758029,
4.147297771241972,
5.904770413461911
],
[
-1.6978345274557986e-16,
2.772774205,
3.92429289
],
[
-1.6978345274557986e-16,
2.772774205,
1.6978345274557986e-16
],
[
2.772774205,
0,
3.92429289
],
[
2.772774205,
0,
1.6978345274557986e-16
]
] |
[
[
5.54554841,
0,
3.395669054911597e-16
],
[
-3.395669054911597e-16,
5.54554841,
3.395669054911597e-16
],
[
0,
0,
7.84858578
]
] |
[
19,
11,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.180842
| 0
| 0.039181
| 123
| 123
|
[
"K",
"Na",
"O",
"W"
] |
mp-865206
|
mp-865206
|
TmCdRh2
|
# generated using pymatgen
data_TmCdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66988309
_cell_length_b 4.66988309
_cell_length_c 4.66988309
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCdRh2
_chemical_formula_sum 'Tm1 Cd1 Rh2'
_cell_volume 72.01169388
_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 Tm0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TmCdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60421200
_cell_length_b 6.60421200
_cell_length_c 6.60421200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCdRh2
_chemical_formula_sum 'Tm4 Cd4 Rh8'
_cell_volume 288.04677558
_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
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm2 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm3 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd6 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.6961582590955815,
1.906471788158601,
4.66988309
],
[
4.0442373886433725,
2.8597076822379024,
7.004824635
],
[
1.3480791295477905,
0.9532358940793008,
2.334941545
]
] |
[
[
4.044237388643372,
0,
2.3349415450000004
],
[
1.3480791295477903,
3.812943576317203,
2.334941545
],
[
0,
0,
4.669883089999999
]
] |
[
69,
48,
45,
45
] |
[
1,
1,
1
] | -0.614889
| 0
| 0
| 225
| 225
|
[
"Tm",
"Cd",
"Rh"
] |
mp-1095083
|
mp-1095083
|
Sm2CdGe2
|
# generated using pymatgen
data_Sm2CdGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43016200
_cell_length_b 7.43016200
_cell_length_c 4.32625600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2CdGe2
_chemical_formula_sum 'Sm4 Cd2 Ge4'
_cell_volume 238.84094465
_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
Sm Sm0 1 0.67838400 0.17838400 0.50000000 1
Sm Sm1 1 0.32161600 0.82161600 0.50000000 1
Sm Sm2 1 0.17838400 0.32161600 0.50000000 1
Sm Sm3 1 0.82161600 0.67838400 0.50000000 1
Cd Cd4 1 0.50000000 0.50000000 0.00000000 1
Cd Cd5 1 0.00000000 0.00000000 0.00000000 1
Ge Ge6 1 0.12111000 0.62111000 0.00000000 1
Ge Ge7 1 0.87889000 0.37889000 0.00000000 1
Ge Ge8 1 0.62111000 0.87889000 0.00000000 1
Ge Ge9 1 0.37889000 0.12111000 0.00000000 1
|
# generated using pymatgen
data_Sm2CdGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43016200
_cell_length_b 7.43016200
_cell_length_c 4.32625600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2CdGe2
_chemical_formula_sum 'Sm4 Cd2 Ge4'
_cell_volume 238.84094465
_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
Sm Sm0 1 0.17838400 0.67838400 0.50000000 1.0
Sm Sm1 1 0.82161600 0.32161600 0.50000000 1.0
Sm Sm2 1 0.32161600 0.17838400 0.50000000 1.0
Sm Sm3 1 0.67838400 0.82161600 0.50000000 1.0
Cd Cd4 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge6 1 0.62111000 0.12111000 0.00000000 1.0
Ge Ge7 1 0.37889000 0.87889000 0.00000000 1.0
Ge Ge8 1 0.87889000 0.62111000 0.00000000 1.0
Ge Ge9 1 0.12111000 0.37889000 0.00000000 1.0
|
[
[
2.1631279999999995,
5.040503018207999,
1.325422018208
],
[
2.163128,
2.3896589817919995,
6.104739981792
],
[
2.1631280000000004,
1.3254220182079997,
2.389658981792
],
[
2.163128,
6.104739981791999,
5.040503018208
],
[
-2.2748310276115737e-16,
3.7150809999999996,
3.715081
],
[
0,
0,
0
],
[
-5.5100957150807495e-17,
0.8998669198199999,
4.6149479198200005
],
[
-3.9986524837150724e-16,
6.53029508018,
2.81521408018
],
[
-2.8258405991196495e-16,
4.6149479198200005,
6.53029508018
],
[
-1.7238214561034983e-16,
2.8152140801799996,
0.89986691982
]
] |
[
[
4.326256,
0,
2.6490677813460156e-16
],
[
-4.549662055223148e-16,
7.430162,
4.549662055223148e-16
],
[
0,
0,
7.430162
]
] |
[
62,
62,
62,
62,
48,
48,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.734225
| 0
| 0
| 127
| 127
|
[
"Cd",
"Ge",
"Sm"
] |
mp-1095669
|
mp-1095669
|
HfTc2
|
# generated using pymatgen
data_HfTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20185338
_cell_length_b 5.20185338
_cell_length_c 8.68208700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999217
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTc2
_chemical_formula_sum 'Hf4 Tc8'
_cell_volume 203.45623993
_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
Hf Hf0 1 0.33333300 0.66666700 0.43564700 1
Hf Hf1 1 0.66666700 0.33333300 0.56435300 1
Hf Hf2 1 0.66666700 0.33333300 0.93564700 1
Hf Hf3 1 0.33333300 0.66666700 0.06435300 1
Tc Tc4 1 0.00000000 0.00000000 0.50000000 1
Tc Tc5 1 0.00000000 0.00000000 0.00000000 1
Tc Tc6 1 0.82756100 0.17243900 0.25000000 1
Tc Tc7 1 0.82756100 0.65512200 0.25000000 1
Tc Tc8 1 0.34487800 0.17243900 0.25000000 1
Tc Tc9 1 0.17243900 0.82756100 0.75000000 1
Tc Tc10 1 0.17243900 0.34487800 0.75000000 1
Tc Tc11 1 0.65512200 0.82756100 0.75000000 1
|
# generated using pymatgen
data_HfTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20185338
_cell_length_b 5.20185338
_cell_length_c 8.68208700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTc2
_chemical_formula_sum 'Hf4 Tc8'
_cell_volume 203.45622353
_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
Hf Hf0 1 0.33333333 0.66666667 0.43564700 1.0
Hf Hf1 1 0.66666667 0.33333333 0.56435300 1.0
Hf Hf2 1 0.66666667 0.33333333 0.93564700 1.0
Hf Hf3 1 0.33333333 0.66666667 0.06435300 1.0
Tc Tc4 1 0.00000000 0.00000000 0.50000000 1.0
Tc Tc5 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc6 1 0.82756100 0.17243900 0.25000000 1.0
Tc Tc7 1 0.82756100 0.65512200 0.25000000 1.0
Tc Tc8 1 0.34487800 0.17243900 0.25000000 1.0
Tc Tc9 1 0.17243900 0.82756100 0.75000000 1.0
Tc Tc10 1 0.17243900 0.34487800 0.75000000 1.0
Tc Tc11 1 0.65512200 0.82756100 0.75000000 1.0
|
[
[
2.600926997820731,
1.5016456653738506,
4.8997618447110005
],
[
1.9393267729218537e-15,
3.0032913307477003,
3.7823251552890005
],
[
1.9393267729218537e-15,
3.0032913307477003,
0.5587183447110016
],
[
2.600926997820731,
1.5016456653738506,
8.123368655289001
],
[
0,
0,
4.3410435
],
[
0,
0,
0
],
[
1.3507891837209622e-15,
1.553653661348408,
6.511565249999999
],
[
-1.2554232460891022,
3.7281101654473474,
6.51156525
],
[
1.2554232460891048,
3.728110165447347,
6.51156525
],
[
2.600926997820731,
2.9512833347731435,
2.170521750000002
],
[
3.856350243909834,
0.7768268306742043,
2.170521750000002
],
[
1.3455037517316268,
0.7768268306742045,
2.1705217500000002
]
] |
[
[
5.201853995641461,
0,
1.4735653076096129e-15
],
[
-2.600926997820729,
4.504936996121551,
3.1852165457254196e-16
],
[
0,
0,
8.682087
]
] |
[
72,
72,
72,
72,
43,
43,
43,
43,
43,
43,
43,
43
] |
[
1,
1,
1
] | -0.362089
| 0
| 0
| 194
| 194
|
[
"Hf",
"Tc"
] |
mp-1225134
|
mp-1225134
|
EuGaAg4
|
# generated using pymatgen
data_EuGaAg4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63302309
_cell_length_b 5.63302309
_cell_length_c 4.58532800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.70357139
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuGaAg4
_chemical_formula_sum 'Eu1 Ga1 Ag4'
_cell_volume 129.97861148
_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
Eu Eu0 1 0.50000000 0.50000000 0.00000000 1
Ga Ga1 1 0.00000000 0.00000000 0.50000000 1
Ag Ag2 1 0.16085700 0.83914300 0.00000000 1
Ag Ag3 1 0.83914300 0.16085700 0.00000000 1
Ag Ag4 1 0.00000000 0.50000000 0.50000000 1
Ag Ag5 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_EuGaAg4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91132200
_cell_length_b 9.59062400
_cell_length_c 4.58532800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuGaAg4
_chemical_formula_sum 'Eu2 Ga2 Ag8'
_cell_volume 259.95722303
_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
Eu Eu0 1 0.50000000 0.00000000 0.00000000 1.0
Eu Eu1 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga2 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag4 1 0.50000000 0.33914300 0.00000000 1.0
Ag Ag5 1 0.50000000 0.66085700 0.00000000 1.0
Ag Ag6 1 0.25000000 0.25000000 0.50000000 1.0
Ag Ag7 1 0.25000000 0.75000000 0.50000000 1.0
Ag Ag8 1 0.00000000 0.83914300 0.00000000 1.0
Ag Ag9 1 0.00000000 0.16085700 0.00000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.50000000 1.0
Ag Ag11 1 0.75000000 0.25000000 0.50000000 1.0
|
[
[
4.585328,
2.5161119417558617,
1.5508425599680387
],
[
2.292664,
0,
1.4038518145601835e-16
],
[
-2.585691970435455e-16,
4.222755446281678,
-1.2180433430252204
],
[
-4.9565646533229247e-17,
0.8094684372300452,
4.319728462961298
],
[
2.292664,
2.5161119417558617,
4.367354104968038
],
[
2.292664,
0,
2.816511545
]
] |
[
[
4.585328,
0,
2.807703629120367e-16
],
[
-3.081348435767748e-16,
5.0322238835117235,
-2.5313379700639227
],
[
0,
0,
5.63302309
]
] |
[
63,
31,
47,
47,
47,
47
] |
[
1,
1,
1
] | -0.223571
| 0
| 0.005142
| 65
| 65
|
[
"Ag",
"Eu",
"Ga"
] |
mp-22691
|
mp-22691
|
InSe
|
# generated using pymatgen
data_InSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.26979813
_cell_length_b 9.26979813
_cell_length_c 9.26979812
_cell_angle_alpha 25.52074285
_cell_angle_beta 25.52074285
_cell_angle_gamma 25.52073982
_symmetry_Int_Tables_number 1
_chemical_formula_structural InSe
_chemical_formula_sum 'In2 Se2'
_cell_volume 130.16236067
_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
In In0 1 0.10872200 0.10872200 0.10872200 1
In In1 1 0.00343600 0.00343600 0.00343600 1
Se Se2 1 0.62297400 0.62297400 0.62297400 1
Se Se3 1 0.82256800 0.82256800 0.82256800 1
|
# generated using pymatgen
data_InSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09491424
_cell_length_b 4.09491424
_cell_length_c 26.88972752
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InSe
_chemical_formula_sum 'In6 Se6'
_cell_volume 390.48706669
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.66666667 0.33333333 0.22461133 1.0
In In1 1 0.66666667 0.33333333 0.32989733 1.0
In In2 1 0.33333333 0.66666667 0.55794467 1.0
In In3 1 0.33333333 0.66666667 0.66323067 1.0
In In4 1 0.00000000 0.00000000 0.89127800 1.0
In In5 1 0.00000000 0.00000000 0.99656400 1.0
Se Se6 1 0.33333333 0.66666667 0.04369267 1.0
Se Se7 1 0.00000000 0.00000000 0.17743200 1.0
Se Se8 1 0.00000000 0.00000000 0.37702600 1.0
Se Se9 1 0.66666667 0.33333333 0.51076533 1.0
Se Se10 1 0.66666667 0.33333333 0.71035933 1.0
Se Se11 1 0.33333333 0.66666667 0.84409867 1.0
|
[
[
0.6401828411202082,
0.38225085391769636,
6.442974560312464
],
[
0.020232043579855367,
0.01208047988503895,
9.18046049053139
],
[
3.6682296615590273,
2.1902866344302256,
2.3419768044415727
],
[
4.843489995167191,
2.892030319579953,
6.422236270146455
]
] |
[
[
3.9937797337395473,
0,
0.9044600629145153
],
[
1.8944750915967066,
3.5158556126423024,
0.9044600629145153
],
[
0,
0,
9.26979812
]
] |
[
49,
49,
34,
34
] |
[
1,
1,
1
] | -0.742448
| 0.8635
| 0.003488
| 160
| 160
|
[
"In",
"Se"
] |
mp-1079393
|
mp-1079393
|
Co3Si
|
# generated using pymatgen
data_Co3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97647048
_cell_length_b 4.97647048
_cell_length_c 3.97279400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000643
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3Si
_chemical_formula_sum 'Co6 Si2'
_cell_volume 85.20586995
_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
Co Co0 1 0.83252800 0.16747200 0.25000000 1
Co Co1 1 0.83252800 0.66505600 0.25000000 1
Co Co2 1 0.33494400 0.16747200 0.25000000 1
Co Co3 1 0.16747200 0.83252800 0.75000000 1
Co Co4 1 0.16747200 0.33494400 0.75000000 1
Co Co5 1 0.66505600 0.83252800 0.75000000 1
Si Si6 1 0.33333300 0.66666700 0.25000000 1
Si Si7 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Co3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97647048
_cell_length_b 4.97647048
_cell_length_c 3.97279400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3Si
_chemical_formula_sum 'Co6 Si2'
_cell_volume 85.20587534
_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
Co Co0 1 0.83252800 0.16747200 0.25000000 1.0
Co Co1 1 0.83252800 0.66505600 0.25000000 1.0
Co Co2 1 0.33494400 0.16747200 0.25000000 1.0
Co Co3 1 0.16747200 0.83252800 0.75000000 1.0
Co Co4 1 0.16747200 0.33494400 0.75000000 1.0
Co Co5 1 0.66505600 0.83252800 0.75000000 1.0
Si Si6 1 0.33333333 0.66666667 0.25000000 1.0
Si Si7 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
2.9795955000000003,
0.7217623812635005,
1.2501292773393866
],
[
2.9795955000000003,
0.7217623812635005,
3.726341364659707
],
[
2.9795955000000007,
2.866224815094932,
2.4882355616611465
],
[
0.9931985000000013,
3.5879871963584313,
1.238106446320855
],
[
0.9931985000000009,
3.5879871963584318,
-1.2381056409994646
],
[
0.9931985000000005,
1.443524762527001,
1.619990959512962e-7
],
[
2.9795955000000007,
2.873166385081288,
3.2244016197972603e-7
],
[
0.9931985000000005,
1.4365831925406445,
2.48823540122008
]
] |
[
[
3.972794,
0,
2.432634727885905e-16
],
[
1.650017233309697e-15,
4.309749577621932,
-2.4882347563397564
],
[
0,
0,
4.97647048
]
] |
[
27,
27,
27,
27,
27,
27,
14,
14
] |
[
1,
1,
1
] | -0.256343
| 0
| 0.068835
| 194
| 194
|
[
"Co",
"Si"
] |
mp-1222272
|
mp-1222272
|
LuGaCoO4
|
# generated using pymatgen
data_LuGaCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66734966
_cell_length_b 8.66734966
_cell_length_c 8.66734971
_cell_angle_alpha 22.78709086
_cell_angle_beta 22.78709086
_cell_angle_gamma 22.78708914
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuGaCoO4
_chemical_formula_sum 'Lu1 Ga1 Co1 O4'
_cell_volume 85.70114625
_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
Lu Lu0 1 0.99851600 0.99851600 0.99851600 1
Ga Ga1 1 0.21371900 0.21371900 0.21371900 1
Co Co2 1 0.78423400 0.78423400 0.78423400 1
O O3 1 0.70523600 0.70523600 0.70523600 1
O O4 1 0.28998200 0.28998200 0.28998200 1
O O5 1 0.87825800 0.87825800 0.87825800 1
O O6 1 0.13645400 0.13645400 0.13645400 1
|
# generated using pymatgen
data_LuGaCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42441613
_cell_length_b 3.42441613
_cell_length_c 25.31652969
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuGaCoO4
_chemical_formula_sum 'Lu3 Ga3 Co3 O12'
_cell_volume 257.10343194
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00148400 1.0
Lu Lu1 1 0.66666667 0.33333333 0.33481733 1.0
Lu Lu2 1 0.33333333 0.66666667 0.66815067 1.0
Ga Ga3 1 0.66666667 0.33333333 0.11961433 1.0
Ga Ga4 1 0.33333333 0.66666667 0.45294767 1.0
Ga Ga5 1 0.00000000 0.00000000 0.78628100 1.0
Co Co6 1 0.00000000 0.00000000 0.21576600 1.0
Co Co7 1 0.66666667 0.33333333 0.54909933 1.0
Co Co8 1 0.33333333 0.66666667 0.88243267 1.0
O O9 1 0.00000000 0.00000000 0.29476400 1.0
O O10 1 0.66666667 0.33333333 0.04335133 1.0
O O11 1 0.00000000 0.00000000 0.12174200 1.0
O O12 1 0.66666667 0.33333333 0.19687933 1.0
O O13 1 0.66666667 0.33333333 0.62809733 1.0
O O14 1 0.33333333 0.66666667 0.37668467 1.0
O O15 1 0.66666667 0.33333333 0.45507533 1.0
O O16 1 0.33333333 0.66666667 0.53021267 1.0
O O17 1 0.33333333 0.66666667 0.96143067 1.0
O O18 1 0.00000000 0.00000000 0.71001800 1.0
O O19 1 0.33333333 0.66666667 0.78840867 1.0
O O20 1 0.00000000 0.00000000 0.86354600 1.0
|
[
[
4.959866258163599,
2.941119663450593,
1.3895450261960114
],
[
1.0615930609308875,
0.6295073422488945,
3.399372266913575
],
[
3.8954766424420555,
2.3099540098972,
6.6713999032048195
],
[
3.503074803450584,
2.0772661299100283,
8.618628189173505
],
[
1.4404095049801873,
0.8541393049753131,
1.5195592238893232
],
[
4.362516194194431,
2.586900834220774,
4.353794490916918
],
[
0.6777994447674907,
0.4019239977691766,
5.303883691448
]
] |
[
[
3.3569327734972454,
0,
0.6764828932571387
],
[
1.6103048653223615,
2.9454907717558783,
0.6764828932571387
],
[
0,
0,
8.66734971
]
] |
[
71,
31,
27,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.65123
| 0
| 0.018207
| 160
| 160
|
[
"Co",
"Ga",
"Lu",
"O"
] |
mp-1205828
|
mp-1205828
|
YAgGe
|
# generated using pymatgen
data_YAgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22632300
_cell_length_b 7.22632300
_cell_length_c 4.19694700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999080
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAgGe
_chemical_formula_sum 'Y3 Ag3 Ge3'
_cell_volume 189.80117450
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.58612300 0.00000000 0.00000000 1
Y Y1 1 0.00000000 0.58612300 0.00000000 1
Y Y2 1 0.41387700 0.41387700 0.00000000 1
Ag Ag3 1 0.25270500 0.00000000 0.50000000 1
Ag Ag4 1 0.00000000 0.25270500 0.50000000 1
Ag Ag5 1 0.74729500 0.74729500 0.50000000 1
Ge Ge6 1 0.33333300 0.66666700 0.50000000 1
Ge Ge7 1 0.66666700 0.33333300 0.50000000 1
Ge Ge8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_YAgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22632300
_cell_length_b 7.22632300
_cell_length_c 4.19694700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAgGe
_chemical_formula_sum 'Y3 Ag3 Ge3'
_cell_volume 189.80115715
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.58612300 0.00000000 0.00000000 1.0
Y Y1 1 0.00000000 0.58612300 0.00000000 1.0
Y Y2 1 0.41387700 0.41387700 0.00000000 1.0
Ag Ag3 1 0.25270500 0.00000000 0.50000000 1.0
Ag Ag4 1 0.00000000 0.25270500 0.50000000 1.0
Ag Ag5 1 0.74729500 0.74729500 0.50000000 1.0
Ge Ge6 1 0.33333333 0.66666667 0.50000000 1.0
Ge Ge7 1 0.66666667 0.33333333 0.50000000 1.0
Ge Ge8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
4.196947000000001,
2.590116711760373,
1.495404026239727
],
[
4.196947,
2.561792059261842e-16,
4.235514115729
],
[
4.1969470000000015,
3.668063162357717,
-2.1177576468464396
],
[
2.0984735000000017,
4.676706529029079,
2.7000967722024094
],
[
2.0984735,
6.274264114012774e-17,
1.8261279537150001
],
[
2.0984735000000003,
1.5814733450890124,
-0.9130642307951226
],
[
2.0984735000000017,
4.172119916078727,
-6.69918475789794e-7
],
[
2.0984735000000008,
2.0860599580393644,
3.6131611650407622
],
[
0,
0,
0
]
] |
[
[
4.196947,
0,
2.569888854870543e-16
],
[
2.3959871578303117e-15,
6.25817987411809,
-3.6131625048777134
],
[
0,
0,
7.226323
]
] |
[
39,
39,
39,
47,
47,
47,
32,
32,
32
] |
[
1,
1,
1
] | -0.668179
| 0
| 0
| 189
| 189
|
[
"Ag",
"Ge",
"Y"
] |
mp-867828
|
mp-867828
|
BeNbRu2
|
# generated using pymatgen
data_BeNbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28059394
_cell_length_b 4.28059394
_cell_length_c 4.28059394
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeNbRu2
_chemical_formula_sum 'Be1 Nb1 Ru2'
_cell_volume 55.46220070
_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 Be0 1 0.50000000 0.50000000 0.50000000 1
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_BeNbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05367400
_cell_length_b 6.05367400
_cell_length_c 6.05367400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeNbRu2
_chemical_formula_sum 'Be4 Nb4 Ru8'
_cell_volume 221.84880334
_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
Be Be0 1 0.00000000 0.50000000 0.00000000 1.0
Be Be1 1 0.00000000 0.00000000 0.50000000 1.0
Be Be2 1 0.50000000 0.50000000 0.50000000 1.0
Be Be3 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb4 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb5 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb6 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb7 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.4714020635504803,
1.7475451581749712,
4.280593939999999
],
[
0,
0,
0
],
[
3.707103095325721,
2.6213177372624576,
6.420890909999999
],
[
1.2357010317752404,
0.8737725790874862,
2.1402969700000005
]
] |
[
[
3.7071030953257216,
0,
2.1402969699999996
],
[
1.2357010317752395,
3.4950903163499434,
2.14029697
],
[
0,
0,
4.280593939999999
]
] |
[
4,
41,
44,
44
] |
[
1,
1,
1
] | -0.275896
| 0
| 0
| 225
| 225
|
[
"Be",
"Nb",
"Ru"
] |
mp-753504
|
mp-753504
|
Li3Nb4VO12
|
# generated using pymatgen
data_Li3Nb4VO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22968500
_cell_length_b 5.64723306
_cell_length_c 7.66800926
_cell_angle_alpha 95.61977768
_cell_angle_beta 90.02213222
_cell_angle_gamma 90.21311333
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Nb4VO12
_chemical_formula_sum 'Li3 Nb4 V1 O12'
_cell_volume 225.37116117
_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 Li0 1 0.50322900 0.93261100 0.78447700 1
Li Li1 1 0.99945400 0.43504000 0.78545800 1
Li Li2 1 0.50020600 0.93562500 0.27943900 1
Nb Nb3 1 0.00766200 0.99806000 0.99568700 1
Nb Nb4 1 0.49671500 0.51438200 0.49575500 1
Nb Nb5 1 0.99709200 0.00630700 0.50313900 1
Nb Nb6 1 0.50480300 0.49817900 0.98927600 1
V V7 1 0.99879200 0.40070900 0.30039600 1
O O8 1 0.30624000 0.21566800 0.41352800 1
O O9 1 0.12783800 0.03726400 0.74034900 1
O O10 1 0.32015500 0.84816400 0.04460100 1
O O11 1 0.18584200 0.71379600 0.41324200 1
O O12 1 0.80351300 0.72214300 0.91960400 1
O O13 1 0.37410900 0.53689000 0.73810700 1
O O14 1 0.63542700 0.53951600 0.23494600 1
O O15 1 0.17745600 0.35303500 0.05091200 1
O O16 1 0.82248900 0.34438500 0.54581100 1
O O17 1 0.69606400 0.22177900 0.91451900 1
O O18 1 0.86566000 0.04474100 0.23699300 1
O O19 1 0.67725200 0.84250700 0.54335600 1
|
# generated using pymatgen
data_Li3Nb4VO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22968500
_cell_length_b 5.64723306
_cell_length_c 7.66800926
_cell_angle_alpha 95.61977768
_cell_angle_beta 90.02213222
_cell_angle_gamma 90.21311333
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Nb4VO12
_chemical_formula_sum 'Li3 Nb4 V1 O12'
_cell_volume 225.37116109
_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 Li0 1 0.50322900 0.93261100 0.78447700 1.0
Li Li1 1 0.99945400 0.43504000 0.78545800 1.0
Li Li2 1 0.50020600 0.93562500 0.27943900 1.0
Nb Nb3 1 0.00766200 0.99806000 0.99568700 1.0
Nb Nb4 1 0.49671500 0.51438200 0.49575500 1.0
Nb Nb5 1 0.99709200 0.00630700 0.50313900 1.0
Nb Nb6 1 0.50480300 0.49817900 0.98927600 1.0
V V7 1 0.99879200 0.40070900 0.30039600 1.0
O O8 1 0.30624000 0.21566800 0.41352800 1.0
O O9 1 0.12783800 0.03726400 0.74034900 1.0
O O10 1 0.32015500 0.84816400 0.04460100 1.0
O O11 1 0.18584200 0.71379600 0.41324200 1.0
O O12 1 0.80351300 0.72214300 0.91960400 1.0
O O13 1 0.37410900 0.53689000 0.73810700 1.0
O O14 1 0.63542700 0.53951600 0.23494600 1.0
O O15 1 0.17745600 0.35303500 0.05091200 1.0
O O16 1 0.82248900 0.34438500 0.54581100 1.0
O O17 1 0.69606400 0.22177900 0.91451900 1.0
O O18 1 0.86566000 0.04474100 0.23699300 1.0
O O19 1 0.67725200 0.84250700 0.54335600 1.0
|
[
[
2.6331588581036303,
0.3787295806117461,
1.616381925340015
],
[
5.238816873580258,
3.175103709246494,
1.3346986209110168
],
[
2.617285568607484,
0.3617907485180248,
5.490678661501802
],
[
0.04011100760330396,
0.010902897897087167,
0.03201475615573104
],
[
2.6079669347708254,
2.7291976654574905,
3.59900550081541
],
[
5.235561481131752,
5.584604804149456,
3.2624234680499975
],
[
2.6506084291946936,
2.820259343100016,
-0.19426223430987186
],
[
5.236083278811085,
3.3680456616716947,
5.035171688742101
],
[
1.6181810575615607,
4.407985419287598,
4.063945274966512
],
[
0.6889803504770101,
5.410624901984447,
1.4588586266339767
],
[
1.67753142664447,
0.8533259820113823,
7.242687791223114
],
[
0.9779679011734157,
1.6084809225452839,
4.341366558274316
],
[
4.208015311992774,
1.5615703613354983,
0.4644418276323054
],
[
1.9662986347990945,
2.6027015696494336,
1.752847666675478
],
[
3.3328536375754396,
2.5879433171351294,
5.613070981661733
],
[
0.9417666165979875,
3.635975947416911,
6.9201937508999505
],
[
4.315269310595406,
3.684589383916809,
3.1218231165122194
],
[
3.656707963918511,
4.373641290911774,
0.22650860510988205
],
[
4.54739805705183,
5.368603784676962,
5.324222468163758
],
[
3.5451561454953318,
0.8851186074772699,
3.415822815983357
]
] |
[
[
5.2296846098332805,
0,
0.002020123245655378
],
[
0.02121861998008088,
5.620050462415913,
-0.5530133850295004
],
[
0,
0,
7.66800926
]
] |
[
3,
3,
3,
41,
41,
41,
41,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.810519
| 0
| 0.028147
| 1
| 1
|
[
"Li",
"Nb",
"O",
"V"
] |
mp-1080828
|
mp-1080828
|
KCuF3
|
# generated using pymatgen
data_KCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83294200
_cell_length_b 5.83294200
_cell_length_c 4.00824000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuF3
_chemical_formula_sum 'K2 Cu2 F6'
_cell_volume 136.37320077
_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
K K0 1 0.50000000 0.50000000 0.50000000 1
K K1 1 0.00000000 0.00000000 0.50000000 1
Cu Cu2 1 0.50000000 0.00000000 0.00000000 1
Cu Cu3 1 0.00000000 0.50000000 0.00000000 1
F F4 1 0.50000000 0.00000000 0.50000000 1
F F5 1 0.00000000 0.50000000 0.50000000 1
F F6 1 0.73367100 0.23367100 0.00000000 1
F F7 1 0.26632900 0.76632900 0.00000000 1
F F8 1 0.23367100 0.26632900 0.00000000 1
F F9 1 0.76632900 0.73367100 0.00000000 1
|
# generated using pymatgen
data_KCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83294200
_cell_length_b 5.83294200
_cell_length_c 4.00824000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuF3
_chemical_formula_sum 'K2 Cu2 F6'
_cell_volume 136.37320077
_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
K K0 1 0.50000000 0.50000000 0.50000000 1.0
K K1 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.00000000 1.0
F F4 1 0.00000000 0.50000000 0.50000000 1.0
F F5 1 0.50000000 0.00000000 0.50000000 1.0
F F6 1 0.23367100 0.73367100 0.00000000 1.0
F F7 1 0.76632900 0.26632900 0.00000000 1.0
F F8 1 0.26632900 0.23367100 0.00000000 1.0
F F9 1 0.73367100 0.76632900 0.00000000 1.0
|
[
[
2.00412,
2.916471,
2.9164710000000005
],
[
2.00412,
0,
1.2271695715535967e-16
],
[
-1.7858234374780402e-16,
2.916471,
1.7858234374780402e-16
],
[
-3.57164687495608e-16,
5.832942,
2.9164710000000005
],
[
2.0041199999999995,
2.916471,
3.0129930090316366e-16
],
[
2.004119999999999,
5.832942,
2.9164710000000005
],
[
-2.6204137343959015e-16,
4.279460390082,
1.3629893900820003
],
[
4.00824,
1.5534816099180002,
4.469952609918002
],
[
-8.345902969178622e-17,
1.362989390082,
1.553481609918
],
[
-2.7370565780382185e-16,
4.469952609918001,
4.279460390082
]
] |
[
[
4.00824,
0,
2.4543391431071934e-16
],
[
-3.5716468749560803e-16,
5.832942,
3.5716468749560803e-16
],
[
0,
0,
5.832942
]
] |
[
19,
19,
29,
29,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.358303
| 0
| 0.001566
| 127
| 127
|
[
"Cu",
"F",
"K"
] |
mp-1091387
|
mp-1091387
|
CaHg3
|
# generated using pymatgen
data_CaHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83650538
_cell_length_b 6.83650538
_cell_length_c 5.21593000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 122.86809594
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaHg3
_chemical_formula_sum 'Ca2 Hg6'
_cell_volume 204.75717506
_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
Ca Ca0 1 0.66691100 0.33308900 0.25000000 1
Ca Ca1 1 0.33308900 0.66691100 0.75000000 1
Hg Hg2 1 0.67236400 0.83534200 0.25000000 1
Hg Hg3 1 0.16566800 0.83433200 0.25000000 1
Hg Hg4 1 0.16465800 0.32763600 0.25000000 1
Hg Hg5 1 0.32763600 0.16465800 0.75000000 1
Hg Hg6 1 0.83433200 0.16566800 0.75000000 1
Hg Hg7 1 0.83534200 0.67236400 0.75000000 1
|
# generated using pymatgen
data_CaHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53802400
_cell_length_b 12.00855801
_cell_length_c 5.21593000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaHg3
_chemical_formula_sum 'Ca4 Hg12'
_cell_volume 409.51435052
_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
Ca Ca0 1 0.00000000 0.33308900 0.75000000 1.0
Ca Ca1 1 0.50000000 0.16691100 0.25000000 1.0
Ca Ca2 1 0.50000000 0.83308900 0.75000000 1.0
Ca Ca3 1 0.00000000 0.66691100 0.25000000 1.0
Hg Hg4 1 0.75385300 0.08148900 0.75000000 1.0
Hg Hg5 1 0.50000000 0.33433200 0.75000000 1.0
Hg Hg6 1 0.24614700 0.08148900 0.75000000 1.0
Hg Hg7 1 0.74614700 0.41851100 0.25000000 1.0
Hg Hg8 1 0.00000000 0.16566800 0.25000000 1.0
Hg Hg9 1 0.25385300 0.41851100 0.25000000 1.0
Hg Hg10 1 0.25385300 0.58148900 0.75000000 1.0
Hg Hg11 1 0.00000000 0.83433200 0.75000000 1.0
Hg Hg12 1 0.74614700 0.58148900 0.75000000 1.0
Hg Hg13 1 0.24614700 0.91851100 0.25000000 1.0
Hg Hg14 1 0.50000000 0.66566800 0.25000000 1.0
Hg Hg15 1 0.75385300 0.91851100 0.25000000 1.0
|
[
[
3.911947500000001,
1.9126411973630142,
3.5129976198402604
],
[
1.3039825000000016,
3.8294913779037008,
0.19722060808512853
],
[
3.911947500000001,
1.8813293484300853,
0.08991575646452389
],
[
3.911947500000002,
4.7908449557874295,
1.9629636212476045
],
[
3.911947500000002,
4.796644509688449,
-1.4973189883666704
],
[
1.3039825000000016,
3.8608032268366297,
3.6203024714608656
],
[
1.3039825000000005,
0.9512876194792865,
1.7472546066777843
],
[
1.3039825000000005,
0.9454880655782661,
5.207537216292059
]
] |
[
[
5.21593,
0,
3.193835989538327e-16
],
[
2.1984149042754944e-15,
5.742132575266716,
-3.1262871520746125
],
[
0,
0,
6.83650538
]
] |
[
20,
20,
80,
80,
80,
80,
80,
80
] |
[
1,
1,
1
] | -0.391184
| 0
| 0.006355
| 63
| 63
|
[
"Ca",
"Hg"
] |
mp-28550
|
mp-28550
|
Hf2Ag3F14
|
# generated using pymatgen
data_Hf2Ag3F14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83697558
_cell_length_b 5.83697558
_cell_length_c 9.25560782
_cell_angle_alpha 89.01329232
_cell_angle_beta 89.01329232
_cell_angle_gamma 71.30920563
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Ag3F14
_chemical_formula_sum 'Hf2 Ag3 F14'
_cell_volume 298.64356250
_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
Hf Hf0 1 0.59063500 0.59063500 0.78562200 1
Hf Hf1 1 0.40936500 0.40936500 0.21437800 1
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.81184500 0.81184500 0.39603700 1
Ag Ag4 1 0.18815500 0.18815500 0.60396300 1
F F5 1 0.14390500 0.73121900 0.16177800 1
F F6 1 0.26878100 0.85609500 0.83822200 1
F F7 1 0.85609500 0.26878100 0.83822200 1
F F8 1 0.73121900 0.14390500 0.16177800 1
F F9 1 0.15247200 0.50542300 0.38374800 1
F F10 1 0.50000000 0.50000000 0.00000000 1
F F11 1 0.00000000 0.00000000 0.50000000 1
F F12 1 0.60793800 0.60793800 0.29382400 1
F F13 1 0.39206200 0.39206200 0.70617600 1
F F14 1 0.22763500 0.22763500 0.12066300 1
F F15 1 0.77236500 0.77236500 0.87933700 1
F F16 1 0.50542300 0.15247200 0.38374800 1
F F17 1 0.84752800 0.49457700 0.61625200 1
F F18 1 0.49457700 0.84752800 0.61625200 1
|
# generated using pymatgen
data_Hf2Ag3F14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.48561799
_cell_length_b 6.80471799
_cell_length_c 9.25560782
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.21437215
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Ag3F14
_chemical_formula_sum 'Hf4 Ag6 F28'
_cell_volume 597.28712403
_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
Hf Hf0 1 0.40936500 0.00000000 0.78562200 1.0
Hf Hf1 1 0.59063500 0.00000000 0.21437800 1.0
Hf Hf2 1 0.90936500 0.50000000 0.78562200 1.0
Hf Hf3 1 0.09063500 0.50000000 0.21437800 1.0
Ag Ag4 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag5 1 0.18815500 0.00000000 0.39603700 1.0
Ag Ag6 1 0.81184500 0.00000000 0.60396300 1.0
Ag Ag7 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag8 1 0.68815500 0.50000000 0.39603700 1.0
Ag Ag9 1 0.31184500 0.50000000 0.60396300 1.0
F F10 1 0.56243800 0.29365700 0.16177800 1.0
F F11 1 0.43756200 0.29365700 0.83822200 1.0
F F12 1 0.43756200 0.70634300 0.83822200 1.0
F F13 1 0.56243800 0.70634300 0.16177800 1.0
F F14 1 0.67105250 0.17647550 0.38374800 1.0
F F15 1 0.50000000 0.00000000 0.00000000 1.0
F F16 1 0.00000000 0.00000000 0.50000000 1.0
F F17 1 0.39206200 0.00000000 0.29382400 1.0
F F18 1 0.60793800 0.00000000 0.70617600 1.0
F F19 1 0.77236500 0.00000000 0.12066300 1.0
F F20 1 0.22763500 0.00000000 0.87933700 1.0
F F21 1 0.67105250 0.82352450 0.38374800 1.0
F F22 1 0.32894750 0.82352450 0.61625200 1.0
F F23 1 0.32894750 0.17647550 0.61625200 1.0
F F24 1 0.06243800 0.79365700 0.16177800 1.0
F F25 1 0.93756200 0.79365700 0.83822200 1.0
F F26 1 0.93756200 0.20634300 0.83822200 1.0
F F27 1 0.06243800 0.20634300 0.16177800 1.0
F F28 1 0.17105250 0.67647550 0.38374800 1.0
F F29 1 0.00000000 0.50000000 0.00000000 1.0
F F30 1 0.50000000 0.50000000 0.50000000 1.0
F F31 1 0.89206200 0.50000000 0.29382400 1.0
F F32 1 0.10793800 0.50000000 0.70617600 1.0
F F33 1 0.27236500 0.50000000 0.12066300 1.0
F F34 1 0.72763500 0.50000000 0.87933700 1.0
F F35 1 0.17105250 0.32352450 0.38374800 1.0
F F36 1 0.82894750 0.32352450 0.61625200 1.0
F F37 1 0.82894750 0.67647550 0.61625200 1.0
|
[
[
3.1542302532589406,
2.2632652111933167,
2.0664936061040042
],
[
4.550947896458159,
3.265456616987688,
7.390144865925466
],
[
0,
0,
0
],
[
1.4497677947600203,
1.040256655581398,
5.627869588123265
],
[
6.255410354957078,
4.488465172599608,
3.828768883906206
],
[
3.16873534640048,
4.7331111134966175,
7.871321375962192
],
[
2.2065435197764063,
4.042706446480686,
1.5853170960672784
],
[
4.53644280331662,
0.7956107146843878,
1.5853170960672784
],
[
5.4986346299406925,
1.4860153817003183,
7.871321375962192
],
[
4.470493346346738,
4.685746553594591,
5.838688951911647
],
[
3.8525890748585496,
2.7643609140905023,
9.356123146014736
],
[
0,
0,
4.62780391
],
[
3.020907555734386,
2.167601737400301,
6.6149045873922985
],
[
4.684270593982713,
3.3611200907807035,
2.8417338846371716
],
[
5.951209921606248,
4.270191234823021,
8.294067453170083
],
[
1.7539682281108526,
1.2585305933579838,
1.1625710188593885
],
[
5.870664774279329,
2.734378655616277,
5.838688951911647
],
[
3.234684803370361,
0.8429752745864144,
3.6179495201178242
],
[
1.8345133754377705,
2.794343172564728,
3.6179495201178242
]
] |
[
[
5.836110056429066,
0,
0.10051532601473583
],
[
1.8690680932880332,
5.528721828181005,
0.10051532601473581
],
[
0,
0,
9.25560782
]
] |
[
72,
72,
47,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.855438
| 0.1592
| 0
| 12
| 12
|
[
"Ag",
"F",
"Hf"
] |
mp-1102307
|
mp-1102307
|
Zr2V3Ru
|
# generated using pymatgen
data_Zr2V3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30341601
_cell_length_b 5.30341601
_cell_length_c 8.23753500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000019
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2V3Ru
_chemical_formula_sum 'Zr4 V6 Ru2'
_cell_volume 200.65006059
_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
Zr Zr0 1 0.33333300 0.66666700 0.44042500 1
Zr Zr1 1 0.66666700 0.33333300 0.55957500 1
Zr Zr2 1 0.66666700 0.33333300 0.94042500 1
Zr Zr3 1 0.33333300 0.66666700 0.05957500 1
V V4 1 0.83056400 0.16943600 0.25000000 1
V V5 1 0.83056400 0.66112900 0.25000000 1
V V6 1 0.33887100 0.16943600 0.25000000 1
V V7 1 0.16943600 0.83056400 0.75000000 1
V V8 1 0.16943600 0.33887100 0.75000000 1
V V9 1 0.66112900 0.83056400 0.75000000 1
Ru Ru10 1 0.00000000 0.00000000 0.50000000 1
Ru Ru11 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Zr2V3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30341601
_cell_length_b 5.30341601
_cell_length_c 8.23753500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2V3Ru
_chemical_formula_sum 'Zr4 V6 Ru2'
_cell_volume 200.65006060
_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
Zr Zr0 1 0.33333333 0.66666667 0.44042500 1.0
Zr Zr1 1 0.66666667 0.33333333 0.55957500 1.0
Zr Zr2 1 0.66666667 0.33333333 0.94042500 1.0
Zr Zr3 1 0.33333333 0.66666667 0.05957500 1.0
V V4 1 0.83056400 0.16943600 0.25000000 1.0
V V5 1 0.83056400 0.66112800 0.25000000 1.0
V V6 1 0.33887200 0.16943600 0.25000000 1.0
V V7 1 0.16943600 0.83056400 0.75000000 1.0
V V8 1 0.16943600 0.33887200 0.75000000 1.0
V V9 1 0.66112800 0.83056400 0.75000000 1.0
Ru Ru10 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru11 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.6517079973846966,
1.5309643319646016,
4.609518647625
],
[
9.863113288094304e-16,
3.0619286639292036,
3.628016352375
],
[
9.863113288094304e-16,
3.0619286639292036,
0.49075114762500105
],
[
2.6517079973846966,
1.5309643319646016,
7.746783852375001
],
[
2.605092661410278e-16,
1.5564028353045254,
6.17815125
],
[
-1.3038262603580726,
3.8146961711345386,
6.17815125
],
[
1.3038262603580737,
3.8146961711345386,
6.178151250000001
],
[
2.6517079973846958,
3.03649016058928,
2.059383750000001
],
[
3.955534257742769,
0.7781968247592669,
2.059383750000001
],
[
1.3478817370266232,
0.7781968247592669,
2.0593837500000003
],
[
0,
0,
4.1187675
],
[
0,
0,
0
]
] |
[
[
5.303415994769392,
0,
1.5023354804387223e-15
],
[
-2.651707997384696,
4.592892995893806,
3.2474057205966644e-16
],
[
0,
0,
8.237535
]
] |
[
40,
40,
40,
40,
23,
23,
23,
23,
23,
23,
44,
44
] |
[
1,
1,
1
] | -0.257682
| 0
| 0
| 194
| 194
|
[
"Ru",
"V",
"Zr"
] |
mp-1187635
|
mp-1187635
|
Tm3Al
|
# generated using pymatgen
data_Tm3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71911501
_cell_length_b 6.71911501
_cell_length_c 5.28659400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999022
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Al
_chemical_formula_sum 'Tm6 Al2'
_cell_volume 206.69538623
_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
Tm Tm0 1 0.82704600 0.17295400 0.75000000 1
Tm Tm1 1 0.34590800 0.17295400 0.75000000 1
Tm Tm2 1 0.82704600 0.65409200 0.75000000 1
Tm Tm3 1 0.17295400 0.82704600 0.25000000 1
Tm Tm4 1 0.65409200 0.82704600 0.25000000 1
Tm Tm5 1 0.17295400 0.34590800 0.25000000 1
Al Al6 1 0.66666700 0.33333300 0.25000000 1
Al Al7 1 0.33333300 0.66666700 0.75000000 1
|
# generated using pymatgen
data_Tm3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71911501
_cell_length_b 6.71911501
_cell_length_c 5.28659400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Al
_chemical_formula_sum 'Tm6 Al2'
_cell_volume 206.69536607
_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
Tm Tm0 1 0.82704600 0.17295400 0.75000000 1.0
Tm Tm1 1 0.34590800 0.17295400 0.75000000 1.0
Tm Tm2 1 0.82704600 0.65409200 0.75000000 1.0
Tm Tm3 1 0.17295400 0.82704600 0.25000000 1.0
Tm Tm4 1 0.65409200 0.82704600 0.25000000 1.0
Tm Tm5 1 0.17295400 0.34590800 0.25000000 1.0
Al Al6 1 0.66666667 0.33333333 0.25000000 1.0
Al Al7 1 0.33333333 0.66666667 0.75000000 1.0
|
[
[
1.3216485000000004,
1.0064063307661761,
1.743146554372603
],
[
1.3216485000000016,
3.8061122015305195,
3.359556855322559
],
[
1.3216484999999998,
1.0064063307661761,
4.975968112053982
],
[
3.9649455000000016,
4.8125185322966955,
1.616409957376539
],
[
3.9649455000000007,
2.0128126615323523,
-3.4357341837576474e-7
],
[
3.9649455000000016,
4.8125185322966955,
-1.6164116003048405
],
[
3.9649455000000007,
1.9396416210209566,
3.3595571739163814
],
[
1.3216485000000016,
3.8792832420419145,
-6.621672406480939e-7
]
] |
[
[
5.286594,
0,
3.2371052102458013e-16
],
[
2.2278153592130292e-15,
5.818924863062871,
-3.35955849825086
],
[
0,
0,
6.71911501
]
] |
[
69,
69,
69,
69,
69,
69,
13,
13
] |
[
1,
1,
1
] | -0.197984
| 0
| 0.006353
| 194
| 194
|
[
"Al",
"Tm"
] |
mp-1025113
|
mp-1025113
|
DyInPt4
|
# generated using pymatgen
data_DyInPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40711828
_cell_length_b 5.40711828
_cell_length_c 5.40711828
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyInPt4
_chemical_formula_sum 'Dy1 In1 Pt4'
_cell_volume 111.78476310
_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
Dy Dy0 1 0.25000000 0.25000000 0.25000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.62534000 0.62534000 0.62534000 1
Pt Pt3 1 0.62534000 0.62534000 0.12398100 1
Pt Pt4 1 0.62534000 0.12398100 0.62534000 1
Pt Pt5 1 0.12398100 0.62534000 0.62534000 1
|
# generated using pymatgen
data_DyInPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64682000
_cell_length_b 7.64682000
_cell_length_c 7.64682000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyInPt4
_chemical_formula_sum 'Dy4 In4 Pt16'
_cell_volume 447.13905326
_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
Dy Dy0 1 0.75000000 0.25000000 0.25000000 1.0
Dy Dy1 1 0.75000000 0.75000000 0.75000000 1.0
Dy Dy2 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy3 1 0.25000000 0.75000000 0.25000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt8 1 0.62534000 0.87466000 0.12534000 1.0
Pt Pt9 1 0.62534000 0.12534000 0.87466000 1.0
Pt Pt10 1 0.87466000 0.87466000 0.37466000 1.0
Pt Pt11 1 0.87466000 0.12534000 0.62534000 1.0
Pt Pt12 1 0.62534000 0.37466000 0.62534000 1.0
Pt Pt13 1 0.62534000 0.62534000 0.37466000 1.0
Pt Pt14 1 0.87466000 0.37466000 0.87466000 1.0
Pt Pt15 1 0.87466000 0.62534000 0.12534000 1.0
Pt Pt16 1 0.12534000 0.87466000 0.62534000 1.0
Pt Pt17 1 0.12534000 0.12534000 0.37466000 1.0
Pt Pt18 1 0.37466000 0.87466000 0.87466000 1.0
Pt Pt19 1 0.37466000 0.12534000 0.12534000 1.0
Pt Pt20 1 0.12534000 0.37466000 0.12534000 1.0
Pt Pt21 1 0.12534000 0.62534000 0.87466000 1.0
Pt Pt22 1 0.37466000 0.37466000 0.37466000 1.0
Pt Pt23 1 0.37466000 0.62534000 0.62534000 1.0
|
[
[
4.682701791747218,
3.3111701912188543,
8.110677419999998
],
[
0,
0,
0
],
[
4.6869474413717365,
1.6540840317894077,
5.407118279999998
],
[
3.121804316299339,
3.8675306663218,
5.407118279999998
],
[
2.339232753763143,
1.6540840317894077,
4.051664573128739
],
[
2.339232753763143,
1.6540840317894077,
6.762571986871259
]
] |
[
[
4.68270179174722,
0,
2.7035591399999994
],
[
1.560900597249072,
4.414893588291807,
2.703559139999999
],
[
0,
0,
5.407118279999999
]
] |
[
66,
49,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.795288
| 0
| 0.033566
| 216
| 216
|
[
"Dy",
"In",
"Pt"
] |
mp-1226562
|
mp-1226562
|
CePr3O8
|
# generated using pymatgen
data_CePr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.23887167
_cell_length_b 13.23887167
_cell_length_c 13.23887070
_cell_angle_alpha 17.41376873
_cell_angle_beta 17.41376873
_cell_angle_gamma 17.41376887
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePr3O8
_chemical_formula_sum 'Ce1 Pr3 O8'
_cell_volume 181.35932714
_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
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Pr Pr1 1 0.25197800 0.25197800 0.25197800 1
Pr Pr2 1 0.50000000 0.50000000 0.50000000 1
Pr Pr3 1 0.74802200 0.74802200 0.74802200 1
O O4 1 0.81203900 0.81203900 0.81203900 1
O O5 1 0.05839300 0.05839300 0.05839300 1
O O6 1 0.31580300 0.31580300 0.31580300 1
O O7 1 0.56336600 0.56336600 0.56336600 1
O O8 1 0.43663400 0.43663400 0.43663400 1
O O9 1 0.68419700 0.68419700 0.68419700 1
O O10 1 0.94160700 0.94160700 0.94160700 1
O O11 1 0.18796100 0.18796100 0.18796100 1
|
# generated using pymatgen
data_CePr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00818991
_cell_length_b 4.00818991
_cell_length_c 39.10514892
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePr3O8
_chemical_formula_sum 'Ce3 Pr9 O24'
_cell_volume 544.07798982
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.66666667 0.33333333 0.33333333 1.0
Ce Ce2 1 0.33333333 0.66666667 0.66666667 1.0
Pr Pr3 1 0.00000000 0.00000000 0.25197800 1.0
Pr Pr4 1 0.33333333 0.66666667 0.16666667 1.0
Pr Pr5 1 0.66666667 0.33333333 0.08135533 1.0
Pr Pr6 1 0.66666667 0.33333333 0.58531133 1.0
Pr Pr7 1 1.00000000 1.00000000 0.50000000 1.0
Pr Pr8 1 0.33333333 0.66666667 0.41468867 1.0
Pr Pr9 1 0.33333333 0.66666667 0.91864467 1.0
Pr Pr10 1 0.66666667 0.33333333 0.83333333 1.0
Pr Pr11 1 0.00000000 0.00000000 0.74802200 1.0
O O12 1 0.66666667 0.33333333 0.14537233 1.0
O O13 1 0.00000000 0.00000000 0.05839300 1.0
O O14 1 0.00000000 0.00000000 0.31580300 1.0
O O15 1 0.33333333 0.66666667 0.23003267 1.0
O O16 1 0.33333333 0.66666667 0.10330067 1.0
O O17 1 0.66666667 0.33333333 0.01753033 1.0
O O18 1 0.66666667 0.33333333 0.27494033 1.0
O O19 1 0.00000000 0.00000000 0.18796100 1.0
O O20 1 0.33333333 0.66666667 0.47870567 1.0
O O21 1 0.66666667 0.33333333 0.39172633 1.0
O O22 1 0.66666667 0.33333333 0.64913633 1.0
O O23 1 0.00000000 0.00000000 0.56336600 1.0
O O24 1 0.00000000 0.00000000 0.43663400 1.0
O O25 1 0.33333333 0.66666667 0.35086367 1.0
O O26 1 0.33333333 0.66666667 0.60827367 1.0
O O27 1 0.66666667 0.33333333 0.52129433 1.0
O O28 1 0.00000000 0.00000000 0.81203900 1.0
O O29 1 0.33333333 0.66666667 0.72505967 1.0
O O30 1 0.33333333 0.66666667 0.98246967 1.0
O O31 1 0.66666667 0.33333333 0.89669933 1.0
O O32 1 0.66666667 0.33333333 0.76996733 1.0
O O33 1 0.00000000 0.00000000 0.68419700 1.0
O O34 1 0.00000000 0.00000000 0.94160700 1.0
O O35 1 0.33333333 0.66666667 0.85462767 1.0
|
[
[
0,
0,
0
],
[
1.4857975365460603,
0.8712389512295203,
3.536937142820518
],
[
2.9482683737192543,
1.7287996397096583,
7.226192540219616
],
[
4.410739210892448,
2.586360328189796,
10.915447937618719
],
[
4.788217803853218,
2.807705461260382,
8.450595130905596
],
[
0.3443164702931768,
0.20189959472313213,
10.990559314861688
],
[
1.8621439944513234,
1.0919202252384586,
1.07947693086955
],
[
3.321908321257443,
1.9478938756493425,
4.786405250121927
],
[
2.5746284261810657,
1.5097054037699738,
9.665979830317301
],
[
4.034392752987185,
2.3656790541808586,
13.37290814956968
],
[
5.552220277145331,
3.255699684696184,
3.461825765577543
],
[
1.1083189435852894,
0.6498938181589341,
6.00178994953364
]
] |
[
[
3.9619984062026696,
0,
0.606757190219615
],
[
1.9345383412358388,
3.4575992794193167,
0.6067571902196166
],
[
0,
0,
13.2388707
]
] |
[
58,
59,
59,
59,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.239635
| 0
| 0.076918
| 166
| 166
|
[
"Ce",
"O",
"Pr"
] |
mp-1253743
|
mp-1253743
|
Ca2TiAlO5
|
# generated using pymatgen
data_Ca2TiAlO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25242260
_cell_length_b 8.25242260
_cell_length_c 8.25242260
_cell_angle_alpha 141.58392183
_cell_angle_beta 139.44627242
_cell_angle_gamma 57.09035709
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2TiAlO5
_chemical_formula_sum 'Ca4 Ti2 Al2 O10'
_cell_volume 225.15733028
_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
Ca Ca0 1 0.42317500 0.89956800 0.54360000 1
Ca Ca1 1 0.14403200 0.62042500 0.54360000 1
Ca Ca2 1 0.57682500 0.12042500 0.47639400 1
Ca Ca3 1 0.85596800 0.39956800 0.47639400 1
Ti Ti4 1 0.50000000 0.49783600 0.99783600 1
Ti Ti5 1 0.00000000 0.99783600 0.99783600 1
Al Al6 1 0.82664900 0.78810100 0.11475000 1
Al Al7 1 0.17335100 0.28810100 0.96145200 1
O O8 1 0.89943000 0.11646000 0.51588900 1
O O9 1 0.10057000 0.61646000 0.21703000 1
O O10 1 0.42466700 0.32419100 0.04345000 1
O O11 1 0.57533300 0.61878300 0.89952400 1
O O12 1 0.78074200 0.82419100 0.89952400 1
O O13 1 0.21925800 0.11878300 0.04345000 1
O O14 1 0.76925900 0.26684900 0.01021600 1
O O15 1 0.23074100 0.24095700 0.49759000 1
O O16 1 0.24336700 0.74095700 0.01021600 1
O O17 1 0.75663300 0.76684900 0.49759000 1
|
# generated using pymatgen
data_Ca2TiAlO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43008000
_cell_length_b 5.71986800
_cell_length_c 14.49852600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2TiAlO5
_chemical_formula_sum 'Ca8 Ti4 Al4 O20'
_cell_volume 450.31466095
_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
Ca Ca0 1 0.00999650 0.46639650 0.88957150 1.0
Ca Ca1 1 0.00999650 0.46639650 0.61042850 1.0
Ca Ca2 1 0.50999650 0.03360350 0.61042850 1.0
Ca Ca3 1 0.50999650 0.03360350 0.88957150 1.0
Ca Ca4 1 0.50999650 0.96639650 0.38957150 1.0
Ca Ca5 1 0.50999650 0.96639650 0.11042850 1.0
Ca Ca6 1 0.00999650 0.53360350 0.11042850 1.0
Ca Ca7 1 0.00999650 0.53360350 0.38957150 1.0
Ti Ti8 1 0.49783600 0.50000000 0.00000000 1.0
Ti Ti9 1 0.99783600 0.00000000 0.00000000 1.0
Ti Ti10 1 0.99783600 0.00000000 0.50000000 1.0
Ti Ti11 1 0.49783600 0.50000000 0.50000000 1.0
Al Al12 1 0.03810100 0.92335100 0.75000000 1.0
Al Al13 1 0.53810100 0.57664900 0.75000000 1.0
Al Al14 1 0.53810100 0.42335100 0.25000000 1.0
Al Al15 1 0.03810100 0.07664900 0.25000000 1.0
O O16 1 0.36645950 0.85057050 0.75000000 1.0
O O17 1 0.86645950 0.64942950 0.75000000 1.0
O O18 1 0.47148700 0.42803700 0.85270400 1.0
O O19 1 0.97148700 0.07196300 0.64729600 1.0
O O20 1 0.97148700 0.07196300 0.85270400 1.0
O O21 1 0.47148700 0.42803700 0.64729600 1.0
O O22 1 0.75390300 0.74368700 0.51294600 1.0
O O23 1 0.25390300 0.75631300 0.98705400 1.0
O O24 1 0.75390300 0.74368700 0.98705400 1.0
O O25 1 0.25390300 0.75631300 0.51294600 1.0
O O26 1 0.86645950 0.35057050 0.25000000 1.0
O O27 1 0.36645950 0.14942950 0.25000000 1.0
O O28 1 0.97148700 0.92803700 0.35270400 1.0
O O29 1 0.47148700 0.57196300 0.14729600 1.0
O O30 1 0.47148700 0.57196300 0.35270400 1.0
O O31 1 0.97148700 0.92803700 0.14729600 1.0
O O32 1 0.25390300 0.24368700 0.01294600 1.0
O O33 1 0.75390300 0.25631300 0.48705400 1.0
O O34 1 0.25390300 0.24368700 0.48705400 1.0
O O35 1 0.75390300 0.25631300 0.01294600 1.0
|
[
[
0.2191541345235781,
3.0691533658083587,
0.46405006839447666
],
[
1.4577621193464083,
4.554409167813895,
4.019241494485249
],
[
4.320551760113723,
2.251616999221518,
3.983910249366559
],
[
3.0819437752908927,
0.7663611972159831,
0.42871882327578653
],
[
2.207493909765606,
2.6603851825149385,
6.371912858128023
],
[
4.426084354130734,
5.320770365029878,
4.487537148235912
],
[
1.3576034897576041,
0.9223608635482945,
3.2678945510437636
],
[
3.4703251483038837,
4.398409501481583,
1.0796423893058957
],
[
3.091617031523442,
0.5351098756110545,
2.8255483051182138
],
[
-0.023971058400840985,
4.785660489418823,
2.1352526100989504
],
[
2.775659008313717,
3.061214776423734,
0.18518755399026357
],
[
1.3691046058914242,
2.259555588606144,
4.400360101417835
],
[
0.4576677167182301,
1.1666214686957201,
1.784260066540093
],
[
3.687095897486911,
4.154148896334157,
2.801287588868005
],
[
1.0762250441104257,
1.227719874797359,
7.150894603569286
],
[
0.8370890467098531,
4.093050490232519,
-1.7879229318091403
],
[
3.4097029760465576,
4.025870443603652,
-2.656140766165476
],
[
3.6313997467155517,
1.2948999214262258,
6.232620746551147
]
] |
[
[
5.127788631941831,
0,
-1.7864916913744766
],
[
-0.6906077432115743,
5.320770365029878,
-1.982259728409745
],
[
0,
0,
8.2524226
]
] |
[
20,
20,
20,
20,
22,
22,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.363047
| 0
| 0.032314
| 46
| 46
|
[
"Al",
"Ca",
"O",
"Ti"
] |
mp-1217768
|
mp-1217768
|
Ta2(PdRu)3
|
# generated using pymatgen
data_Ta2(PdRu)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92643900
_cell_length_b 4.03388500
_cell_length_c 7.66279500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2(PdRu)3
_chemical_formula_sum 'Ta2 Pd3 Ru3'
_cell_volume 121.36950339
_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
Ta Ta0 1 0.00000000 0.00000000 0.24402600 1
Ta Ta1 1 0.00000000 0.00000000 0.75597400 1
Pd Pd2 1 0.50000000 0.50000000 0.24945800 1
Pd Pd3 1 0.50000000 0.50000000 0.75054200 1
Pd Pd4 1 0.00000000 0.50000000 0.50000000 1
Ru Ru5 1 0.00000000 0.50000000 0.00000000 1
Ru Ru6 1 0.50000000 0.00000000 0.50000000 1
Ru Ru7 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ta2(PdRu)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92643900
_cell_length_b 4.03388500
_cell_length_c 7.66279500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2(PdRu)3
_chemical_formula_sum 'Ta2 Pd3 Ru3'
_cell_volume 121.36950339
_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
Ta Ta0 1 0.00000000 0.00000000 0.24402600 1.0
Ta Ta1 1 0.00000000 0.00000000 0.75597400 1.0
Pd Pd2 1 0.50000000 0.50000000 0.24945800 1.0
Pd Pd3 1 0.50000000 0.50000000 0.75054200 1.0
Pd Pd4 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru5 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru6 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
1.86992121267
],
[
0,
0,
5.7928737873300005
],
[
1.9632194999999997,
2.0169425,
1.9115455151100003
],
[
1.9632194999999997,
2.0169425,
5.751249484890001
],
[
-1.2350210883446302e-16,
2.0169425,
3.8313975
],
[
-1.2350210883446302e-16,
2.0169425,
1.2350210883446302e-16
],
[
1.9632195,
0,
3.8313975
],
[
1.9632195,
0,
1.2021252383493335e-16
]
] |
[
[
3.926439,
0,
2.404250476698667e-16
],
[
-2.4700421766892603e-16,
4.033885,
2.4700421766892603e-16
],
[
0,
0,
7.662795
]
] |
[
73,
73,
46,
46,
46,
44,
44,
44
] |
[
1,
1,
1
] | -0.321142
| 0
| 0.025227
| 47
| 47
|
[
"Pd",
"Ru",
"Ta"
] |
mp-21511
|
mp-21511
|
K2NaInP2
|
# generated using pymatgen
data_K2NaInP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88468087
_cell_length_b 8.88468087
_cell_length_c 8.88468087
_cell_angle_alpha 135.82085912
_cell_angle_beta 135.74664516
_cell_angle_gamma 64.31485463
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaInP2
_chemical_formula_sum 'K4 Na2 In2 P4'
_cell_volume 336.39889723
_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
K K0 1 0.17730900 0.93906700 0.76175800 1
K K1 1 0.82269100 0.06093300 0.23824200 1
K K2 1 0.32269100 0.58444900 0.26175800 1
K K3 1 0.67730900 0.41555100 0.73824200 1
Na Na4 1 0.75000000 0.00000000 0.75000000 1
Na Na5 1 0.25000000 0.00000000 0.25000000 1
In In6 1 0.25000000 0.50000000 0.75000000 1
In In7 1 0.75000000 0.50000000 0.25000000 1
P P8 1 0.40077500 0.18557300 0.78479800 1
P P9 1 0.59922500 0.81442700 0.21520200 1
P P10 1 0.09922500 0.38402200 0.28479800 1
P P11 1 0.90077500 0.61597800 0.71520200 1
|
# generated using pymatgen
data_K2NaInP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68226800
_cell_length_b 6.69293000
_cell_length_c 15.04334401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaInP2
_chemical_formula_sum 'K8 Na4 In4 P8'
_cell_volume 672.79779554
_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
K K0 1 0.73824200 0.50000000 0.32269100 1.0
K K1 1 0.76175800 0.00000000 0.17730900 1.0
K K2 1 0.23824200 0.50000000 0.17730900 1.0
K K3 1 0.26175800 0.00000000 0.32269100 1.0
K K4 1 0.23824200 0.00000000 0.82269100 1.0
K K5 1 0.26175800 0.50000000 0.67730900 1.0
K K6 1 0.73824200 0.00000000 0.67730900 1.0
K K7 1 0.76175800 0.50000000 0.82269100 1.0
Na Na8 1 0.00000000 0.25000000 0.00000000 1.0
Na Na9 1 0.00000000 0.75000000 0.00000000 1.0
Na Na10 1 0.50000000 0.75000000 0.50000000 1.0
Na Na11 1 0.50000000 0.25000000 0.50000000 1.0
In In12 1 0.50000000 0.75000000 0.00000000 1.0
In In13 1 0.50000000 0.25000000 0.00000000 1.0
In In14 1 0.00000000 0.25000000 0.50000000 1.0
In In15 1 0.00000000 0.75000000 0.50000000 1.0
P P16 1 0.71520200 0.50000000 0.09922500 1.0
P P17 1 0.78479800 0.00000000 0.40077500 1.0
P P18 1 0.21520200 0.50000000 0.40077500 1.0
P P19 1 0.28479800 0.00000000 0.09922500 1.0
P P20 1 0.21520200 0.00000000 0.59922500 1.0
P P21 1 0.28479800 0.50000000 0.90077500 1.0
P P22 1 0.71520200 0.00000000 0.90077500 1.0
P P23 1 0.78479800 0.50000000 0.59922500 1.0
|
[
[
2.7770713900275594,
5.030772186503198,
2.191402511208429
],
[
2.391589862567676,
1.0842481388719414,
1.6594443356440394
],
[
5.1215261557576,
4.141758301559509,
-0.9165661336521331
],
[
0.04713509683763303,
1.9732620238156289,
4.767412980504601
],
[
5.935992927081071,
1.5287550813437845,
5.741544132719442
],
[
5.4244384774238465,
4.586265244031353,
4.481079275474793
],
[
2.328553401469004,
4.586265244031353,
5.7375314298039095
],
[
2.8401078511262288,
1.5287550813437838,
-1.8866845829514411
],
[
1.7647097188551109,
3.664273054472917,
-0.7124522408372105
],
[
3.403951533740123,
2.450747270902221,
4.563299087689678
],
[
0.22743444362036208,
5.508257433589789,
4.384407181189639
],
[
4.941226808974872,
0.6067628917853481,
-0.5335603343371703
]
] |
[
[
6.191770151909684,
0,
-2.5129043086582343
],
[
-1.02310889931445,
6.115020325375138,
-2.5209297144892977
],
[
0,
0,
8.88468087
]
] |
[
19,
19,
19,
19,
11,
11,
49,
49,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.416183
| 1.26
| 0
| 72
| 72
|
[
"In",
"K",
"Na",
"P"
] |
mp-1079699
|
mp-1079699
|
PrAlNi
|
# generated using pymatgen
data_PrAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08007988
_cell_length_b 7.08007988
_cell_length_c 4.07850400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999886
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAlNi
_chemical_formula_sum 'Pr3 Al3 Ni3'
_cell_volume 177.05485671
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.41895200 0.50000000 1
Pr Pr1 1 0.58104800 0.58104800 0.50000000 1
Pr Pr2 1 0.41895200 0.00000000 0.50000000 1
Al Al3 1 0.00000000 0.77348100 0.00000000 1
Al Al4 1 0.22651900 0.22651900 0.00000000 1
Al Al5 1 0.77348100 0.00000000 0.00000000 1
Ni Ni6 1 0.33333300 0.66666700 0.00000000 1
Ni Ni7 1 0.66666700 0.33333300 0.00000000 1
Ni Ni8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_PrAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08007988
_cell_length_b 7.08007988
_cell_length_c 4.07850400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAlNi
_chemical_formula_sum 'Pr3 Al3 Ni3'
_cell_volume 177.05485477
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.41895200 0.50000000 1.0
Pr Pr1 1 0.58104800 0.58104800 0.50000000 1.0
Pr Pr2 1 0.41895200 0.00000000 0.50000000 1.0
Al Al3 1 0.00000000 0.77348100 0.00000000 1.0
Al Al4 1 0.22651900 0.22651900 0.00000000 1.0
Al Al5 1 0.77348100 0.00000000 0.00000000 1.0
Ni Ni6 1 0.33333333 0.66666667 0.00000000 1.0
Ni Ni7 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.039252,
7.895251509381352e-17,
2.9662136258857594
],
[
2.0392520000000007,
2.568816382577629,
-1.483106864053985
],
[
2.039252000000001,
3.5627127247607513,
2.0569330561707058
],
[
4.078504,
3.767819122323138e-16,
5.476307265662279
],
[
4.0785040000000015,
4.742621265473199,
-2.738153727193904
],
[
4.078504000000001,
1.3889078418651835,
0.8018862795341053
],
[
4.0785040000000015,
4.087686071558921,
-8.133168033645462e-8
],
[
4.078504000000001,
2.043843035779461,
3.540039899334161
],
[
2.039252,
0,
1.248681717227419e-16
]
] |
[
[
4.078504,
0,
2.497363434454838e-16
],
[
2.3474980416915224e-15,
6.13152910733838,
-3.5400400619975207
],
[
0,
0,
7.08007988
]
] |
[
59,
59,
59,
13,
13,
13,
28,
28,
28
] |
[
1,
1,
1
] | -0.488916
| 0
| 0
| 189
| 189
|
[
"Al",
"Ni",
"Pr"
] |
mp-1221770
|
mp-1221770
|
MnCr2Se3S
|
# generated using pymatgen
data_MnCr2Se3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96960725
_cell_length_b 6.96960725
_cell_length_c 6.33193832
_cell_angle_alpha 64.56541973
_cell_angle_beta 64.56541973
_cell_angle_gamma 30.63234518
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCr2Se3S
_chemical_formula_sum 'Mn1 Cr2 Se3 S1'
_cell_volume 140.32329743
_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
Mn Mn0 1 0.99827600 0.99827600 0.98594800 1
Cr Cr1 1 0.74576600 0.74576600 0.23902700 1
Cr Cr2 1 0.25951800 0.25951800 0.76119200 1
Se Se3 1 0.12847400 0.12847400 0.20037600 1
Se Se4 1 0.63723300 0.63723300 0.69394600 1
Se Se5 1 0.36922900 0.36922900 0.30075300 1
S S6 1 0.86150500 0.86150500 0.81875800 1
|
# generated using pymatgen
data_MnCr2Se3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.44413400
_cell_length_b 3.68197800
_cell_length_c 6.33193832
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.44227017
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCr2Se3S
_chemical_formula_sum 'Mn2 Cr4 Se6 S2'
_cell_volume 280.64659473
_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
Mn Mn0 1 0.49827600 0.50000000 0.01405200 1.0
Mn Mn1 1 0.99827600 0.00000000 0.01405200 1.0
Cr Cr2 1 0.24576600 0.50000000 0.76097300 1.0
Cr Cr3 1 0.25951800 0.00000000 0.23880800 1.0
Cr Cr4 1 0.74576600 0.00000000 0.76097300 1.0
Cr Cr5 1 0.75951800 0.50000000 0.23880800 1.0
Se Se6 1 0.12847400 0.00000000 0.79962400 1.0
Se Se7 1 0.13723300 0.50000000 0.30605400 1.0
Se Se8 1 0.36922900 0.00000000 0.69924700 1.0
Se Se9 1 0.62847400 0.50000000 0.79962400 1.0
Se Se10 1 0.63723300 0.00000000 0.30605400 1.0
Se Se11 1 0.86922900 0.50000000 0.69924700 1.0
S S12 1 0.36150500 0.50000000 0.18124200 1.0
S S13 1 0.86150500 0.00000000 0.18124200 1.0
|
[
[
-0.7281924594624112,
5.589845004655603,
-2.6588743885548127
],
[
0.724814381284024,
1.3551666841738244,
2.646539894515037
],
[
2.062682365160153,
4.315587940524052,
0.5619364252762744
],
[
2.9457312078410682,
1.1360343371586241,
3.7862432979134986
],
[
0.7714225424331259,
3.9343358692352304,
2.816721890176555
],
[
2.0160020725008034,
1.7051230436951916,
0.39149105332911716
],
[
-0.11797079286550337,
4.641959125959799,
-0.4307508484489935
]
] |
[
[
3.5512048101705713,
0,
-0.9725771837527112
],
[
-0.7447803906039108,
5.669513001350581,
-2.719442476974469
],
[
0,
0,
6.96960725
]
] |
[
25,
24,
24,
34,
34,
34,
16
] |
[
1,
1,
1
] | -0.811614
| 0
| 0.012563
| 8
| 8
|
[
"Cr",
"Mn",
"S",
"Se"
] |
mp-1078113
|
mp-1078113
|
V(FeSe2)2
|
# generated using pymatgen
data_V(FeSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69013494
_cell_length_b 6.69013494
_cell_length_c 6.32022183
_cell_angle_alpha 62.38209731
_cell_angle_beta 62.38209731
_cell_angle_gamma 30.11553796
_symmetry_Int_Tables_number 1
_chemical_formula_structural V(FeSe2)2
_chemical_formula_sum 'V1 Fe2 Se4'
_cell_volume 124.50958891
_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 V0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.25006500 0.25006500 0.69612100 1
Fe Fe2 1 0.74993500 0.74993500 0.30387900 1
Se Se3 1 0.36108000 0.36108000 0.98061000 1
Se Se4 1 0.63892000 0.63892000 0.01939000 1
Se Se5 1 0.11155200 0.11155200 0.54363500 1
Se Se6 1 0.88844800 0.88844800 0.45636500 1
|
# generated using pymatgen
data_V(FeSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.92085000
_cell_length_b 3.47609800
_cell_length_c 6.32022183
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.68905529
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V(FeSe2)2
_chemical_formula_sum 'V2 Fe4 Se8'
_cell_volume 249.01917798
_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
V V0 1 0.00000000 0.00000000 0.00000000 1.0
V V1 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe2 1 0.25006500 0.00000000 0.30387900 1.0
Fe Fe3 1 0.24993500 0.50000000 0.69612100 1.0
Fe Fe4 1 0.75006500 0.50000000 0.30387900 1.0
Fe Fe5 1 0.74993500 0.00000000 0.69612100 1.0
Se Se6 1 0.36108000 0.00000000 0.01939000 1.0
Se Se7 1 0.13892000 0.50000000 0.98061000 1.0
Se Se8 1 0.11155200 0.00000000 0.45636500 1.0
Se Se9 1 0.38844800 0.50000000 0.54363500 1.0
Se Se10 1 0.86108000 0.50000000 0.01939000 1.0
Se Se11 1 0.63892000 0.00000000 0.98061000 1.0
Se Se12 1 0.61155200 0.50000000 0.45636500 1.0
Se Se13 1 0.88844800 0.00000000 0.54363500 1.0
|
[
[
0,
0,
0
],
[
1.9686384604559255,
3.8595301147775087,
0.6274039360157823
],
[
0.5998785617012055,
1.6848078879224657,
2.2297820469891594
],
[
1.371747614284068,
5.436833288827623,
-1.5912726058358753
],
[
1.1967694078730624,
0.10750471387235284,
4.4484585888408175
],
[
2.553784725715671,
3.014096190097801,
2.802425216054162
],
[
0.01473229644145935,
2.5302418126021737,
0.054760766950777896
]
] |
[
[
3.3567440159601856,
0,
-0.9030652906243948
],
[
-0.7882269938030552,
5.544338002699975,
-2.9298836663706638
],
[
0,
0,
6.69013494
]
] |
[
23,
26,
26,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.641872
| 0
| 0.079638
| 12
| 12
|
[
"Fe",
"Se",
"V"
] |
mp-1102206
|
mp-1102206
|
TbGa4Ni
|
# generated using pymatgen
data_TbGa4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14235300
_cell_length_b 6.55140300
_cell_length_c 7.90599851
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.18730682
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGa4Ni
_chemical_formula_sum 'Tb2 Ga8 Ni2'
_cell_volume 207.06133727
_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
Tb Tb0 1 0.88156200 0.75000000 0.76312400 1
Tb Tb1 1 0.11843800 0.25000000 0.23687600 1
Ga Ga2 1 0.50000000 0.50000000 0.00000000 1
Ga Ga3 1 0.50000000 0.00000000 0.00000000 1
Ga Ga4 1 0.07176500 0.75000000 0.14353000 1
Ga Ga5 1 0.92823500 0.25000000 0.85647000 1
Ga Ga6 1 0.68528700 0.55148100 0.37057400 1
Ga Ga7 1 0.31471300 0.44851900 0.62942600 1
Ga Ga8 1 0.68528700 0.94851900 0.37057400 1
Ga Ga9 1 0.31471300 0.05148100 0.62942600 1
Ni Ni10 1 0.22498700 0.75000000 0.44997400 1
Ni Ni11 1 0.77501300 0.25000000 0.55002600 1
|
# generated using pymatgen
data_TbGa4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14235300
_cell_length_b 15.25975600
_cell_length_c 6.55140300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGa4Ni
_chemical_formula_sum 'Tb4 Ga16 Ni4'
_cell_volume 414.12267447
_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
Tb Tb0 1 0.50000000 0.61843800 0.75000000 1.0
Tb Tb1 1 0.00000000 0.88156200 0.25000000 1.0
Tb Tb2 1 0.00000000 0.11843800 0.75000000 1.0
Tb Tb3 1 0.50000000 0.38156200 0.25000000 1.0
Ga Ga4 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga5 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga6 1 0.00000000 0.92823500 0.75000000 1.0
Ga Ga7 1 0.50000000 0.57176500 0.25000000 1.0
Ga Ga8 1 0.50000000 0.81471300 0.55148100 1.0
Ga Ga9 1 0.00000000 0.68528700 0.44851900 1.0
Ga Ga10 1 0.50000000 0.81471300 0.94851900 1.0
Ga Ga11 1 0.00000000 0.68528700 0.05148100 1.0
Ga Ga12 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga13 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga14 1 0.50000000 0.42823500 0.75000000 1.0
Ga Ga15 1 0.00000000 0.07176500 0.25000000 1.0
Ga Ga16 1 0.00000000 0.31471300 0.55148100 1.0
Ga Ga17 1 0.50000000 0.18528700 0.44851900 1.0
Ga Ga18 1 0.00000000 0.31471300 0.94851900 1.0
Ga Ga19 1 0.50000000 0.18528700 0.05148100 1.0
Ni Ni20 1 0.00000000 0.77501300 0.75000000 1.0
Ni Ni21 1 0.50000000 0.72498700 0.25000000 1.0
Ni Ni22 1 0.50000000 0.27501300 0.75000000 1.0
Ni Ni23 1 0.00000000 0.22498700 0.25000000 1.0
|
[
[
3.5242023182896345,
4.9135522499999995,
5.076590955243689
],
[
0.47347716232504095,
1.63785075,
1.744213034459893
],
[
1.998839740307338,
3.2757015,
-0.5425972601482091
],
[
1.9988397403073381,
0,
-0.5425972601482093
],
[
0.28689346792631193,
4.9135522499999995,
1.0568689813912278
],
[
3.7107860126883643,
1.63785075,
5.7639350083123535
],
[
2.7395577782319895,
3.6129742778429996,
2.1860877946143686
],
[
1.2581217023826865,
2.938428722157,
4.634716195089213
],
[
2.739557778231989,
6.214130222156999,
2.1860877946143686
],
[
1.2581217023826867,
0.33727277784299997,
4.634716195089213
],
[
0.8994259133050538,
4.9135522499999995,
3.3133391140008097
],
[
3.098253567309622,
1.63785075,
3.5074648757027718
]
] |
[
[
3.9976794806146763,
0,
-1.0851945202964186
],
[
-4.011577356937183e-16,
6.551403,
4.011577356937183e-16
],
[
0,
0,
7.90599851
]
] |
[
65,
65,
31,
31,
31,
31,
31,
31,
31,
31,
28,
28
] |
[
1,
1,
1
] | -0.542948
| 0
| 0
| 63
| 63
|
[
"Ga",
"Ni",
"Tb"
] |
mp-21479
|
mp-21479
|
LaIn5Rh
|
# generated using pymatgen
data_LaIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74299800
_cell_length_b 4.74299800
_cell_length_c 7.70125500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaIn5Rh
_chemical_formula_sum 'La1 In5 Rh1'
_cell_volume 173.24766373
_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
La La0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.50000000 0.50000000 0.00000000 1
In In2 1 0.50000000 0.00000000 0.69329700 1
In In3 1 0.00000000 0.50000000 0.30670300 1
In In4 1 0.50000000 0.00000000 0.30670300 1
In In5 1 0.00000000 0.50000000 0.69329700 1
Rh Rh6 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_LaIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74299800
_cell_length_b 4.74299800
_cell_length_c 7.70125500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaIn5Rh
_chemical_formula_sum 'La1 In5 Rh1'
_cell_volume 173.24766373
_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
La La0 1 0.00000000 0.00000000 0.00000000 1.0
In In1 1 0.50000000 0.50000000 0.00000000 1.0
In In2 1 0.50000000 0.00000000 0.69329700 1.0
In In3 1 0.00000000 0.50000000 0.30670300 1.0
In In4 1 0.50000000 0.00000000 0.30670300 1.0
In In5 1 0.00000000 0.50000000 0.69329700 1.0
Rh Rh6 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.371499,
2.371499,
2.904248659531149e-16
],
[
2.371499,
0,
5.339256987735
],
[
-1.4521243297655746e-16,
2.371499,
2.361998012265
],
[
2.371499,
0,
2.361998012265
],
[
-1.4521243297655746e-16,
2.371499,
5.339256987735
],
[
0,
0,
3.8506275
]
] |
[
[
4.742998,
0,
2.904248659531149e-16
],
[
-2.904248659531149e-16,
4.742998,
2.904248659531149e-16
],
[
0,
0,
7.701255
]
] |
[
57,
49,
49,
49,
49,
49,
45
] |
[
1,
1,
1
] | -0.456798
| 0
| 0
| 123
| 123
|
[
"La",
"In",
"Rh"
] |
mp-1102499
|
mp-1102499
|
SmGa4Ni
|
# generated using pymatgen
data_SmGa4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18250700
_cell_length_b 6.53712000
_cell_length_c 7.99346668
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.16623307
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGa4Ni
_chemical_formula_sum 'Sm2 Ga8 Ni2'
_cell_volume 210.94172732
_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
Sm Sm0 1 0.88254000 0.75000000 0.76507900 1
Sm Sm1 1 0.11746000 0.25000000 0.23492100 1
Ga Ga2 1 0.50000000 0.50000000 0.00000000 1
Ga Ga3 1 0.50000000 0.00000000 0.00000000 1
Ga Ga4 1 0.07260300 0.75000000 0.14520700 1
Ga Ga5 1 0.92739700 0.25000000 0.85479300 1
Ga Ga6 1 0.68619500 0.55215100 0.37239000 1
Ga Ga7 1 0.31380500 0.44784900 0.62761000 1
Ga Ga8 1 0.68619500 0.94784900 0.37239000 1
Ga Ga9 1 0.31380500 0.05215100 0.62761000 1
Ni Ni10 1 0.22400800 0.75000000 0.44801600 1
Ni Ni11 1 0.77599200 0.25000000 0.55198400 1
|
# generated using pymatgen
data_SmGa4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18250700
_cell_length_b 15.43012200
_cell_length_c 6.53712000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGa4Ni
_chemical_formula_sum 'Sm4 Ga16 Ni4'
_cell_volume 421.88345476
_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
Sm Sm0 1 0.00000000 0.11746000 0.75000000 1.0
Sm Sm1 1 0.50000000 0.38254000 0.25000000 1.0
Sm Sm2 1 0.50000000 0.61746000 0.75000000 1.0
Sm Sm3 1 0.00000000 0.88254000 0.25000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga5 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga6 1 0.50000000 0.42739600 0.75000000 1.0
Ga Ga7 1 0.00000000 0.07260400 0.25000000 1.0
Ga Ga8 1 0.00000000 0.31380450 0.55215100 1.0
Ga Ga9 1 0.50000000 0.18619550 0.44784900 1.0
Ga Ga10 1 0.00000000 0.31380450 0.94784900 1.0
Ga Ga11 1 0.50000000 0.18619550 0.05215100 1.0
Ga Ga12 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga13 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga14 1 0.00000000 0.92739600 0.75000000 1.0
Ga Ga15 1 0.50000000 0.57260400 0.25000000 1.0
Ga Ga16 1 0.50000000 0.81380450 0.55215100 1.0
Ga Ga17 1 0.00000000 0.68619550 0.44784900 1.0
Ga Ga18 1 0.50000000 0.81380450 0.94784900 1.0
Ga Ga19 1 0.00000000 0.68619550 0.05215100 1.0
Ni Ni20 1 0.50000000 0.27599150 0.75000000 1.0
Ni Ni21 1 0.00000000 0.22400850 0.25000000 1.0
Ni Ni22 1 0.00000000 0.77599150 0.75000000 1.0
Ni Ni23 1 0.50000000 0.72400850 0.25000000 1.0
|
[
[
3.5626673210714666,
4.902839999999999,
5.149932472728164
],
[
0.47416650070597866,
1.63428,
1.74930502634003
],
[
2.018416910888723,
3.26856,
-0.5471145904659029
],
[
2.018416910888723,
0,
-0.5471145904659032
],
[
0.2930862459625076,
4.902839999999999,
1.0812629949795685
],
[
3.743747575814938,
1.63428,
5.8179745040886255
],
[
2.7700551843345744,
3.6094773451199997,
2.2258324641556992
],
[
1.2667786374428711,
2.92764265488,
4.673405034912495
],
[
2.770055184334574,
6.19620265488,
2.2258324641556997
],
[
1.2667786374428713,
0.34091734512,
4.673405034912495
],
[
0.9042830707487218,
4.902839999999999,
3.3360848777447085
],
[
3.132550751028724,
1.63428,
3.563152621323486
]
] |
[
[
4.036833821777446,
0,
-1.0942291809318063
],
[
-4.002831541821073e-16,
6.53712,
4.002831541821073e-16
],
[
0,
0,
7.99346668
]
] |
[
62,
62,
31,
31,
31,
31,
31,
31,
31,
31,
28,
28
] |
[
1,
1,
1
] | -0.552909
| 0
| 0
| 63
| 63
|
[
"Ga",
"Ni",
"Sm"
] |
mp-31433
|
mp-31433
|
LuNiSn4
|
# generated using pymatgen
data_LuNiSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.27533618
_cell_length_b 14.27533618
_cell_length_c 4.45063600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 162.12041693
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuNiSn4
_chemical_formula_sum 'Lu2 Ni2 Sn8'
_cell_volume 278.45684830
_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
Lu Lu0 1 0.69433400 0.30566600 0.00000000 1
Lu Lu1 1 0.30566600 0.69433400 0.00000000 1
Ni Ni2 1 0.94726000 0.05274000 0.50000000 1
Ni Ni3 1 0.05274000 0.94726000 0.50000000 1
Sn Sn4 1 0.50000000 0.50000000 0.50000000 1
Sn Sn5 1 0.00000000 0.00000000 0.00000000 1
Sn Sn6 1 0.78664800 0.21335200 0.50000000 1
Sn Sn7 1 0.21335200 0.78664800 0.50000000 1
Sn Sn8 1 0.38909400 0.61090600 0.50000000 1
Sn Sn9 1 0.61090600 0.38909400 0.50000000 1
Sn Sn10 1 0.88932800 0.11067200 0.00000000 1
Sn Sn11 1 0.11067200 0.88932800 0.00000000 1
|
# generated using pymatgen
data_LuNiSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43667400
_cell_length_b 28.20384399
_cell_length_c 4.45063600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuNiSn4
_chemical_formula_sum 'Lu4 Ni4 Sn16'
_cell_volume 556.91369635
_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
Lu Lu0 1 0.50000000 0.80566600 0.00000000 1.0
Lu Lu1 1 0.00000000 0.69433400 0.00000000 1.0
Lu Lu2 1 0.00000000 0.30566600 0.00000000 1.0
Lu Lu3 1 0.50000000 0.19433400 0.00000000 1.0
Ni Ni4 1 0.50000000 0.55274000 0.50000000 1.0
Ni Ni5 1 0.00000000 0.94726000 0.50000000 1.0
Ni Ni6 1 0.00000000 0.05274000 0.50000000 1.0
Ni Ni7 1 0.50000000 0.44726000 0.50000000 1.0
Sn Sn8 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn9 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn10 1 0.50000000 0.71335200 0.50000000 1.0
Sn Sn11 1 0.00000000 0.78664800 0.50000000 1.0
Sn Sn12 1 0.00000000 0.61090600 0.50000000 1.0
Sn Sn13 1 0.50000000 0.88909400 0.50000000 1.0
Sn Sn14 1 0.50000000 0.61067200 0.00000000 1.0
Sn Sn15 1 0.00000000 0.88932800 0.00000000 1.0
Sn Sn16 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn17 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn18 1 0.00000000 0.21335200 0.50000000 1.0
Sn Sn19 1 0.50000000 0.28664800 0.50000000 1.0
Sn Sn20 1 0.50000000 0.11090600 0.50000000 1.0
Sn Sn21 1 0.00000000 0.38909400 0.50000000 1.0
Sn Sn22 1 0.00000000 0.11067200 0.00000000 1.0
Sn Sn23 1 0.50000000 0.38932800 0.00000000 1.0
|
[
[
3.0431118434469515,
4.450636,
5.069662282398779
],
[
1.3396662481443442,
3.895814122798897e-32,
8.51623037328949
],
[
4.15163037504077,
2.225318,
12.116491446894068
],
[
0.23114771655052543,
2.225318,
1.469401208794198
],
[
2.1913890457956477,
2.225318,
13.930614417844133
],
[
0,
0,
0
],
[
3.447703620194109,
2.225318,
7.641643761136504
],
[
0.9350744713971864,
2.225318,
5.944248894551763
],
[
1.7053126587696237,
2.225318,
10.840636972593293
],
[
2.6774654328216716,
2.225318,
2.745255683094976
],
[
3.8977272746387035,
4.450636,
10.502434737984974
],
[
0.48505081695259167,
3.895814122798897e-32,
3.0834579177032917
]
] |
[
[
4.382778091591294,
0,
-0.689443524311733
],
[
1.7039565679917443e-15,
4.450636,
2.72522856578499e-16
],
[
0,
0,
14.27533618
]
] |
[
71,
71,
28,
28,
50,
50,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.299012
| 0
| 0.043729
| 65
| 65
|
[
"Lu",
"Ni",
"Sn"
] |
mp-570485
|
mp-570485
|
SrAlSiH
|
# generated using pymatgen
data_SrAlSiH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22939071
_cell_length_b 4.22939071
_cell_length_c 4.96478400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001107
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAlSiH
_chemical_formula_sum 'Sr1 Al1 Si1 H1'
_cell_volume 76.91066306
_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
Sr Sr0 1 0.00000000 0.00000000 0.99981500 1
Al Al1 1 0.66666700 0.33333300 0.53957400 1
Si Si2 1 0.33333300 0.66666700 0.44526500 1
H H3 1 0.66666700 0.33333300 0.89234600 1
|
# generated using pymatgen
data_SrAlSiH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22939071
_cell_length_b 4.22939071
_cell_length_c 4.96478400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAlSiH
_chemical_formula_sum 'Sr1 Al1 Si1 H1'
_cell_volume 76.91067171
_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
Sr Sr0 1 0.00000000 0.00000000 0.99981500 1.0
Al Al1 1 0.66666667 0.33333333 0.53957400 1.0
Si Si2 1 0.33333333 0.66666667 0.44526500 1.0
H H3 1 0.66666667 0.33333333 0.89234600 1.0
|
[
[
0,
0,
0.0009184850399999539
],
[
-1.5651887202338033e-16,
2.441840001118574,
2.2859156379840004
],
[
2.114695001162837,
1.2209200005592866,
2.754139452240001
],
[
-1.5651887202338033e-16,
2.441840001118574,
0.5344788567360002
]
] |
[
[
4.229390002325674,
0,
1.1980886785749793e-15
],
[
-2.114695001162838,
3.6627600016778605,
2.589754897672525e-16
],
[
0,
0,
4.964784
]
] |
[
38,
13,
14,
1
] |
[
1,
1,
1
] | -0.459977
| 0.6205
| 0
| 156
| 156
|
[
"Sr",
"Al",
"Si",
"H"
] |
mp-1185814
|
mp-1185814
|
Mg5Hg
|
# generated using pymatgen
data_Mg5Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39832870
_cell_length_b 5.39832870
_cell_length_c 5.23503200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000864
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Hg
_chemical_formula_sum 'Mg5 Hg1'
_cell_volume 132.12000613
_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 Mg0 1 0.32786200 0.00000000 0.50000000 1
Mg Mg1 1 0.67213800 0.67213800 0.50000000 1
Mg Mg2 1 0.00000000 0.32786200 0.50000000 1
Mg Mg3 1 0.33333300 0.66666700 0.00000000 1
Mg Mg4 1 0.66666700 0.33333300 0.00000000 1
Hg Hg5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Mg5Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39832870
_cell_length_b 5.39832870
_cell_length_c 5.23503200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Hg
_chemical_formula_sum 'Mg5 Hg1'
_cell_volume 132.12001739
_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 Mg0 1 0.32786200 0.00000000 0.50000000 1.0
Mg Mg1 1 0.67213800 0.67213800 0.50000000 1.0
Mg Mg2 1 0.00000000 0.32786200 0.50000000 1.0
Mg Mg3 1 0.33333333 0.66666667 0.00000000 1.0
Mg Mg4 1 0.66666667 0.33333333 0.00000000 1.0
Hg Hg5 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.6175160000000015,
3.1423052291587577,
1.8142114017287865
],
[
2.6175160000000006,
1.5327841559954183,
4.513375509018716
],
[
2.617516,
1.1175221730751477e-16,
1.7699068442394001
],
[
5.235032000000001,
3.116726256769451,
4.6999126824462733e-7
],
[
5.235032000000001,
1.5583631283847255,
2.699164584995634
],
[
0,
0,
0
]
] |
[
[
5.235032,
0,
3.2055325911169835e-16
],
[
1.7898900884686916e-15,
4.675089385154176,
-2.6991636450130976
],
[
0,
0,
5.3983287
]
] |
[
12,
12,
12,
12,
12,
80
] |
[
1,
1,
1
] | -0.073384
| 0
| 0.039818
| 189
| 189
|
[
"Hg",
"Mg"
] |
mp-505310
|
mp-505310
|
Sr3Fe2Cu2S2O5
|
# generated using pymatgen
data_Sr3Fe2Cu2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.62087475
_cell_length_b 13.62087475
_cell_length_c 13.62087475
_cell_angle_alpha 163.26102040
_cell_angle_beta 163.26102040
_cell_angle_gamma 23.75823969
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Fe2Cu2S2O5
_chemical_formula_sum 'Sr3 Fe2 Cu2 S2 O5'
_cell_volume 209.57267119
_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
Sr Sr0 1 0.50000000 0.50000000 0.00000000 1
Sr Sr1 1 0.64231600 0.64231600 0.00000000 1
Sr Sr2 1 0.35768400 0.35768400 0.00000000 1
Fe Fe3 1 0.07228600 0.07228600 0.00000000 1
Fe Fe4 1 0.92771400 0.92771400 0.00000000 1
Cu Cu5 1 0.75000000 0.25000000 0.50000000 1
Cu Cu6 1 0.25000000 0.75000000 0.50000000 1
S S7 1 0.19783100 0.19783100 0.00000000 1
S S8 1 0.80216900 0.80216900 0.00000000 1
O O9 1 0.58276000 0.08276000 0.50000000 1
O O10 1 0.08276000 0.58276000 0.50000000 1
O O11 1 0.41724000 0.91724000 0.50000000 1
O O12 1 0.91724000 0.41724000 0.50000000 1
O O13 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sr3Fe2Cu2S2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96520600
_cell_length_b 3.96520600
_cell_length_c 26.65834201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Fe2Cu2S2O5
_chemical_formula_sum 'Sr6 Fe4 Cu4 S4 O10'
_cell_volume 419.14534255
_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
Sr Sr0 1 0.50000000 0.50000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.85768400 1.0
Sr Sr2 1 0.00000000 0.00000000 0.64231600 1.0
Sr Sr3 1 0.00000000 0.00000000 0.50000000 1.0
Sr Sr4 1 0.00000000 0.00000000 0.35768400 1.0
Sr Sr5 1 0.50000000 0.50000000 0.14231600 1.0
Fe Fe6 1 0.00000000 0.00000000 0.92771400 1.0
Fe Fe7 1 0.50000000 0.50000000 0.57228600 1.0
Fe Fe8 1 0.50000000 0.50000000 0.42771400 1.0
Fe Fe9 1 0.00000000 0.00000000 0.07228600 1.0
Cu Cu10 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu11 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu13 1 0.50000000 0.00000000 0.25000000 1.0
S S14 1 0.00000000 0.00000000 0.80216900 1.0
S S15 1 0.50000000 0.50000000 0.69783100 1.0
S S16 1 0.50000000 0.50000000 0.30216900 1.0
S S17 1 0.00000000 0.00000000 0.19783100 1.0
O O18 1 0.50000000 0.00000000 0.91724000 1.0
O O19 1 0.00000000 0.50000000 0.91724000 1.0
O O20 1 0.00000000 0.50000000 0.58276000 1.0
O O21 1 0.50000000 0.00000000 0.58276000 1.0
O O22 1 0.00000000 0.00000000 0.00000000 1.0
O O23 1 0.00000000 0.50000000 0.41724000 1.0
O O24 1 0.50000000 0.00000000 0.41724000 1.0
O O25 1 0.50000000 0.00000000 0.08276000 1.0
O O26 1 0.00000000 0.50000000 0.08276000 1.0
O O27 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.919031437869444,
1.9610286964894292,
-0.5771603852609275
],
[
2.4652491940930994,
2.5192002164286085,
3.1354981218034843
],
[
1.3728136816457883,
1.4028571765502502,
9.331055857674661
],
[
0.2774382130356613,
0.2835098407088698,
1.8857558731390573
],
[
3.5606246627032263,
3.6385475522699884,
10.580798106339087
],
[
2.9210039622168207,
0.9805143482447147,
6.233276989525107
],
[
0.9170589135220674,
2.9415430447341437,
6.233276989953039
],
[
0.7592878167703002,
0.7759045361104008,
5.1609021129813915
],
[
3.0787750589685885,
3.1461528568684582,
7.3056518664967545
],
[
2.2791263268782482,
0.3245894698429303,
1.8704154088071818
],
[
0.2751812781834957,
2.2856181663323603,
1.8704154092351133
],
[
1.558936548860639,
3.597467923135928,
10.596138570670965
],
[
3.562881597555392,
1.636439226646499,
10.596138570243031
],
[
0,
0,
0
]
] |
[
[
3.9229764865641976,
0,
-0.5771603856888592
],
[
-0.08491361082530922,
3.922057392978859,
-0.5771603848329959
],
[
0,
0,
13.62087475
]
] |
[
38,
38,
38,
26,
26,
29,
29,
16,
16,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.942099
| 0.4814
| 0.036331
| 139
| 139
|
[
"Cu",
"Fe",
"O",
"S",
"Sr"
] |
mp-753233
|
mp-753233
|
Sb6O5F8
|
# generated using pymatgen
data_Sb6O5F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24631800
_cell_length_b 6.25583715
_cell_length_c 14.20583331
_cell_angle_alpha 93.77927554
_cell_angle_beta 97.97563719
_cell_angle_gamma 90.80480767
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb6O5F8
_chemical_formula_sum 'Sb6 O5 F8'
_cell_volume 372.80202068
_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 Sb0 1 0.28014500 0.13224800 0.08457300 1
Sb Sb1 1 0.09388100 0.30843800 0.74258800 1
Sb Sb2 1 0.72031700 0.19856300 0.40277000 1
Sb Sb3 1 0.38856800 0.86874900 0.56505600 1
Sb Sb4 1 0.71043000 0.79462400 0.95892900 1
Sb Sb5 1 0.03403200 0.77996600 0.25380200 1
O O6 1 0.02800400 0.96361800 0.37309700 1
O O7 1 0.77070800 0.03585100 0.06291900 1
O O8 1 0.23270500 0.87416900 0.98868600 1
O O9 1 0.33877300 0.97845700 0.20503700 1
O O10 1 0.68227800 0.08935300 0.52797000 1
F F11 1 0.62677000 0.92029800 0.69497800 1
F F12 1 0.10841400 0.59790100 0.70502700 1
F F13 1 0.62160100 0.35532200 0.76103200 1
F F14 1 0.10249500 0.36808300 0.45778000 1
F F15 1 0.75208500 0.57144100 0.05109600 1
F F16 1 0.16779300 0.40202700 0.87761000 1
F F17 1 0.65791600 0.63485600 0.53171400 1
F F18 1 0.41062000 0.62603400 0.31222000 1
|
# generated using pymatgen
data_Sb6O5F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24631800
_cell_length_b 6.25583715
_cell_length_c 14.20583331
_cell_angle_alpha 93.77927554
_cell_angle_beta 97.97563719
_cell_angle_gamma 90.80480767
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb6O5F8
_chemical_formula_sum 'Sb6 O5 F8'
_cell_volume 372.80202103
_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 Sb0 1 0.28014500 0.13224800 0.08457300 1.0
Sb Sb1 1 0.09388100 0.30843800 0.74258800 1.0
Sb Sb2 1 0.72031700 0.19856300 0.40277000 1.0
Sb Sb3 1 0.38856800 0.86874900 0.56505600 1.0
Sb Sb4 1 0.71043000 0.79462400 0.95892900 1.0
Sb Sb5 1 0.03403200 0.77996600 0.25380200 1.0
O O6 1 0.02800400 0.96361800 0.37309700 1.0
O O7 1 0.77070800 0.03585100 0.06291900 1.0
O O8 1 0.23270500 0.87416900 0.98868600 1.0
O O9 1 0.33877300 0.97845700 0.20503700 1.0
O O10 1 0.68227800 0.08935300 0.52797000 1.0
F F11 1 0.62677000 0.92029800 0.69497800 1.0
F F12 1 0.10841400 0.59790100 0.70502700 1.0
F F13 1 0.62160100 0.35532200 0.76103200 1.0
F F14 1 0.10249500 0.36808300 0.45778000 1.0
F F15 1 0.75208500 0.57144100 0.05109600 1.0
F F16 1 0.16779300 0.40202700 0.87761000 1.0
F F17 1 0.65791600 0.63485600 0.53171400 1.0
F F18 1 0.41062000 0.62603400 0.31222000 1.0
|
[
[
1.1587037311330988,
0.8252954547364616,
0.9818414020203455
],
[
0.3496062860271506,
1.924811562125739,
10.366586456793828
],
[
3.0000192469761378,
1.2391351202198597,
5.215407739485399
],
[
1.5067513602419587,
5.4214400293905864,
7.4399321155009925
],
[
2.8711189427532613,
4.958861951972854,
12.876154745901474
],
[
0.02884768896899095,
4.867388502275868,
3.263805891453348
],
[
-0.02340657702671667,
6.013471322834671,
4.886315157744515
],
[
3.2357630398131625,
0.22372865637103687,
0.4249442615764857
],
[
0.8505153783662291,
5.455263613601097,
13.547546562770178
],
[
1.281278989516538,
6.106074305509906,
2.309663596202254
],
[
2.8560552561676924,
0.5576086199191447,
7.061421832104135
],
[
2.5008969606218714,
5.743132269698264,
9.123981542709895
],
[
0.3683147098074193,
3.7312093769462304,
9.705081096420363
],
[
2.5619291519209773,
2.217391806060349,
10.29834185352585
],
[
0.37709225362699944,
2.2970270012836562,
6.290982170707524
],
[
3.0789847373845993,
3.5660853846565415,
0.04711543980008527
],
[
0.6467134756912889,
2.508854998044095,
12.202548056643984
],
[
2.673690801736079,
3.9618275604332087,
6.904029016101494
],
[
1.6350431980167095,
3.9067737486425953,
3.9352746490365913
]
] |
[
[
4.205244033445343,
0,
-0.5891851799700502
],
[
-0.14650020126162033,
6.2405136919761475,
-0.4123408767132557
],
[
0,
0,
14.20583331
]
] |
[
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.239221
| 3.3542
| 0.068971
| 1
| 1
|
[
"F",
"O",
"Sb"
] |
mp-1084808
|
mp-1084808
|
YbAu
|
# generated using pymatgen
data_YbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64448400
_cell_length_b 5.86377600
_cell_length_c 7.23175900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAu
_chemical_formula_sum 'Yb4 Au4'
_cell_volume 196.95127084
_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
Yb Yb0 1 0.25000000 0.36119500 0.68004900 1
Yb Yb1 1 0.25000000 0.13880500 0.18004900 1
Yb Yb2 1 0.75000000 0.63880500 0.31995100 1
Yb Yb3 1 0.75000000 0.86119500 0.81995100 1
Au Au4 1 0.25000000 0.85187800 0.54498700 1
Au Au5 1 0.25000000 0.64812200 0.04498700 1
Au Au6 1 0.75000000 0.14812200 0.45501300 1
Au Au7 1 0.75000000 0.35187800 0.95501300 1
|
# generated using pymatgen
data_YbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64448400
_cell_length_b 5.86377600
_cell_length_c 7.23175900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAu
_chemical_formula_sum 'Yb4 Au4'
_cell_volume 196.95127084
_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
Yb Yb0 1 0.25000000 0.36119500 0.68004900 1.0
Yb Yb1 1 0.25000000 0.13880500 0.18004900 1.0
Yb Yb2 1 0.75000000 0.63880500 0.31995100 1.0
Yb Yb3 1 0.75000000 0.86119500 0.81995100 1.0
Au Au4 1 0.25000000 0.85187800 0.54498700 1.0
Au Au5 1 0.25000000 0.64812200 0.04498700 1.0
Au Au6 1 0.75000000 0.14812200 0.45501300 1.0
Au Au7 1 0.75000000 0.35187800 0.95501300 1.0
|
[
[
1.1611209999999998,
2.11796657232,
4.917950476191001
],
[
1.161121,
0.81392142768,
1.302070976191
],
[
3.4833629999999998,
3.7458094276799994,
2.3138085238090005
],
[
3.4833629999999998,
5.04985457232,
5.929688023809001
],
[
1.1611209999999998,
4.995221771328,
3.9412146421330005
],
[
1.1611209999999998,
3.8004422286719994,
0.3253351421330003
],
[
3.483363,
0.8685542286719999,
3.2905443578670006
],
[
3.483363,
2.063333771328,
6.906423857867001
]
] |
[
[
4.644484,
0,
2.843926232145548e-16
],
[
-3.5905272546585346e-16,
5.863776,
3.5905272546585346e-16
],
[
0,
0,
7.231759
]
] |
[
70,
70,
70,
70,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.955238
| 0
| 0
| 62
| 62
|
[
"Au",
"Yb"
] |
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