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-862672
|
mp-862672
|
LiY2Rh
|
# generated using pymatgen
data_LiY2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95915765
_cell_length_b 4.95915765
_cell_length_c 4.95915835
_cell_angle_alpha 59.99999528
_cell_angle_beta 60.00000472
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiY2Rh
_chemical_formula_sum 'Li1 Y2 Rh1'
_cell_volume 86.24001168
_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 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.25000000 0.25000000 0.25000000 1
Y Y2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiY2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01330834
_cell_length_b 7.01330834
_cell_length_c 7.01330834
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiY2Rh
_chemical_formula_sum 'Li4 Y8 Rh4'
_cell_volume 344.96004718
_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 0.00000000 0.00000000 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
Li Li2 1 0.00000000 0.00000000 0.50000000 1.0
Li Li3 1 0.00000000 0.50000000 0.00000000 1.0
Y Y4 1 0.75000000 0.25000000 0.75000000 1.0
Y Y5 1 0.25000000 0.75000000 0.25000000 1.0
Y Y6 1 0.75000000 0.75000000 0.25000000 1.0
Y Y7 1 0.25000000 0.25000000 0.75000000 1.0
Y Y8 1 0.25000000 0.25000000 0.25000000 1.0
Y Y9 1 0.75000000 0.75000000 0.75000000 1.0
Y Y10 1 0.25000000 0.75000000 0.75000000 1.0
Y Y11 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.863170802108702,
2.0245679185270644,
4.959157296199881
],
[
4.294756203163052,
3.036851877790596,
7.438735944299822
],
[
1.4315854010543532,
1.0122839592635324,
2.4795786480999418
],
[
0,
0,
0
]
] |
[
[
4.294756506271937,
0,
2.479578825
],
[
1.431585097945467,
4.049135837054128,
2.4795781173997633
],
[
0,
0,
4.959157649999999
]
] |
[
3,
39,
39,
45
] |
[
1,
1,
1
] | -0.47237
| 0
| 0.009756
| 225
| 225
|
[
"Li",
"Y",
"Rh"
] |
mp-22239
|
mp-22239
|
GeRh
|
# generated using pymatgen
data_GeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28237100
_cell_length_b 5.74923300
_cell_length_c 6.56726200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeRh
_chemical_formula_sum 'Ge4 Rh4'
_cell_volume 123.93156085
_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
Ge Ge0 1 0.75000000 0.80728200 0.43869500 1
Ge Ge1 1 0.25000000 0.19271800 0.56130500 1
Ge Ge2 1 0.75000000 0.30728200 0.06130500 1
Ge Ge3 1 0.25000000 0.69271800 0.93869500 1
Rh Rh4 1 0.75000000 0.99602100 0.79681400 1
Rh Rh5 1 0.25000000 0.00397900 0.20318600 1
Rh Rh6 1 0.75000000 0.49602100 0.70318600 1
Rh Rh7 1 0.25000000 0.50397900 0.29681400 1
|
# generated using pymatgen
data_GeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28237100
_cell_length_b 5.74923300
_cell_length_c 6.56726200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeRh
_chemical_formula_sum 'Ge4 Rh4'
_cell_volume 123.93156085
_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
Ge Ge0 1 0.75000000 0.80728200 0.56130500 1.0
Ge Ge1 1 0.25000000 0.19271800 0.43869500 1.0
Ge Ge2 1 0.75000000 0.30728200 0.93869500 1.0
Ge Ge3 1 0.25000000 0.69271800 0.06130500 1.0
Rh Rh4 1 0.75000000 0.99602100 0.20318600 1.0
Rh Rh5 1 0.25000000 0.00397900 0.79681400 1.0
Rh Rh6 1 0.75000000 0.49602100 0.29681400 1.0
Rh Rh7 1 0.25000000 0.50397900 0.70318600 1.0
|
[
[
2.4617782499999996,
4.6412523147060005,
2.8810250030900004
],
[
0.8205927499999999,
1.107980685294,
3.686236996910001
],
[
2.46177825,
1.7666358147060002,
0.40260599691000026
],
[
0.8205927499999998,
3.982597185294,
6.16465600309
],
[
2.4617782499999996,
5.726356801893001,
5.232886303268001
],
[
0.82059275,
0.022876198107,
1.3343756967320002
],
[
2.46177825,
2.851740301893,
4.618006696732
],
[
0.8205927499999998,
2.897492698107,
1.9492553032680004
]
] |
[
[
3.282371,
0,
2.0098725693820483e-16
],
[
-3.5203898955011675e-16,
5.749233,
3.5203898955011675e-16
],
[
0,
0,
6.567262
]
] |
[
32,
32,
32,
32,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.545129
| 0
| 0
| 62
| 62
|
[
"Ge",
"Rh"
] |
mp-756407
|
mp-756407
|
Li3Fe3SbO8
|
# generated using pymatgen
data_Li3Fe3SbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10987205
_cell_length_b 6.10987205
_cell_length_c 6.10987219
_cell_angle_alpha 59.81896614
_cell_angle_beta 59.81896614
_cell_angle_gamma 59.81896796
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Fe3SbO8
_chemical_formula_sum 'Li3 Fe3 Sb1 O8'
_cell_volume 160.61759219
_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 0.50000000 0.00000000 0.00000000 1
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Li Li2 1 0.00000000 0.50000000 0.00000000 1
Fe Fe3 1 0.00000000 0.50000000 0.50000000 1
Fe Fe4 1 0.50000000 0.50000000 0.00000000 1
Fe Fe5 1 0.50000000 0.00000000 0.50000000 1
Sb Sb6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.25895700 0.25895700 0.25895700 1
O O8 1 0.24333200 0.76736100 0.76736100 1
O O9 1 0.76736100 0.76736100 0.24333200 1
O O10 1 0.74104300 0.74104300 0.74104300 1
O O11 1 0.76736100 0.24333200 0.76736100 1
O O12 1 0.75666800 0.23263900 0.23263900 1
O O13 1 0.23263900 0.23263900 0.75666800 1
O O14 1 0.23263900 0.75666800 0.23263900 1
|
# generated using pymatgen
data_Li3Fe3SbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09314595
_cell_length_b 6.09314595
_cell_length_c 14.98651231
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Fe3SbO8
_chemical_formula_sum 'Li9 Fe9 Sb3 O24'
_cell_volume 481.85277948
_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
Li Li0 1 0.33333333 0.16666667 0.16666667 1.0
Li Li1 1 0.83333333 0.66666667 0.16666667 1.0
Li Li2 1 0.83333333 0.16666667 0.16666667 1.0
Li Li3 1 0.00000000 0.50000000 0.50000000 1.0
Li Li4 1 0.50000000 0.00000000 0.50000000 1.0
Li Li5 1 0.50000000 0.50000000 0.50000000 1.0
Li Li6 1 0.66666667 0.83333333 0.83333333 1.0
Li Li7 1 0.16666667 0.33333333 0.83333333 1.0
Li Li8 1 0.16666667 0.83333333 0.83333333 1.0
Fe Fe9 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe10 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe11 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe12 1 0.66666667 0.83333333 0.33333333 1.0
Fe Fe13 1 0.16666667 0.33333333 0.33333333 1.0
Fe Fe14 1 0.16666667 0.83333333 0.33333333 1.0
Fe Fe15 1 0.33333333 0.16666667 0.66666667 1.0
Fe Fe16 1 0.83333333 0.66666667 0.66666667 1.0
Fe Fe17 1 0.83333333 0.16666667 0.66666667 1.0
Sb Sb18 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb19 1 0.66666667 0.33333333 0.33333333 1.0
Sb Sb20 1 0.33333333 0.66666667 0.66666667 1.0
O O21 1 0.00000000 0.00000000 0.25895700 1.0
O O22 1 0.98398067 0.49199033 0.25935133 1.0
O O23 1 0.50800967 0.01601933 0.25935133 1.0
O O24 1 0.66666667 0.33333333 0.07437633 1.0
O O25 1 0.50800967 0.49199033 0.25935133 1.0
O O26 1 0.68268600 0.84134300 0.07398200 1.0
O O27 1 0.15865700 0.31731400 0.07398200 1.0
O O28 1 0.15865700 0.84134300 0.07398200 1.0
O O29 1 0.66666667 0.33333333 0.59229033 1.0
O O30 1 0.65064733 0.82532367 0.59268467 1.0
O O31 1 0.17467633 0.34935267 0.59268467 1.0
O O32 1 0.33333333 0.66666667 0.40770967 1.0
O O33 1 0.17467633 0.82532367 0.59268467 1.0
O O34 1 0.34935267 0.17467633 0.40731533 1.0
O O35 1 0.82532367 0.65064733 0.40731533 1.0
O O36 1 0.82532367 0.17467633 0.40731533 1.0
O O37 1 0.33333333 0.66666667 0.92562367 1.0
O O38 1 0.31731400 0.15865700 0.92601800 1.0
O O39 1 0.84134300 0.68268600 0.92601800 1.0
O O40 1 0.00000000 0.00000000 0.74104300 1.0
O O41 1 0.84134300 0.15865700 0.92601800 1.0
O O42 1 0.01601933 0.50800967 0.74064867 1.0
O O43 1 0.49199033 0.98398067 0.74064867 1.0
O O44 1 0.49199033 0.50800967 0.74064867 1.0
|
[
[
0.883473662406182,
2.48864749060124,
4.574052515623622
],
[
0,
0,
3.054936095
],
[
2.640812762132378,
3.196439903750763e-17,
4.574052515623622
],
[
2.640812762132378,
3.196439903750763e-17,
1.519116420623622
],
[
3.52428642453856,
2.4886474906012395,
3.038232841247244
],
[
0.883473662406182,
2.48864749060124,
1.519116420623622
],
[
0,
0,
0
],
[
1.8252772792784637,
1.2889053764472505,
2.9368329956242345
],
[
4.482868270366569,
1.2111351423659615,
4.42678235810044
],
[
5.408799910040667,
3.819382054070516,
6.0189044756663925
],
[
5.2232955697986565,
3.68838960475523,
9.249504876870253
],
[
2.6410749681857317,
3.819382054070516,
4.42678235810044
],
[
2.5657045787105504,
3.766159838836518,
7.759555514394047
],
[
1.6397729390364524,
1.157912927131964,
6.167433396828096
],
[
4.407497880891388,
1.1579129271319637,
7.759555514394046
]
] |
[
[
5.281625524264756,
0,
3.038232841247244
],
[
1.766947324812364,
4.97729498120248,
3.038232841247244
],
[
0,
0,
6.10987219
]
] |
[
3,
3,
3,
26,
26,
26,
51,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.879305
| 0.1378
| 0.068876
| 166
| 166
|
[
"Fe",
"Li",
"O",
"Sb"
] |
mp-2331
|
mp-2331
|
B2Mo
|
# generated using pymatgen
data_B2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20393348
_cell_length_b 7.20393348
_cell_length_c 7.20393392
_cell_angle_alpha 24.26346930
_cell_angle_beta 24.26346930
_cell_angle_gamma 24.26346317
_symmetry_Int_Tables_number 1
_chemical_formula_structural B2Mo
_chemical_formula_sum 'B4 Mo2'
_cell_volume 55.49073252
_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
B B0 1 0.66780400 0.66780400 0.66780400 1
B B1 1 0.33219600 0.33219600 0.33219600 1
B B2 1 0.81843700 0.81843700 0.81843700 1
B B3 1 0.18156300 0.18156300 0.18156300 1
Mo Mo4 1 0.92441900 0.92441900 0.92441900 1
Mo Mo5 1 0.07558100 0.07558100 0.07558100 1
|
# generated using pymatgen
data_B2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02795842
_cell_length_b 3.02795842
_cell_length_c 20.96578971
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B2Mo
_chemical_formula_sum 'B12 Mo6'
_cell_volume 166.47218222
_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
B B0 1 0.00000000 0.00000000 0.66780400 1.0
B B1 1 0.33333333 0.66666667 0.99886267 1.0
B B2 1 0.00000000 0.00000000 0.81843700 1.0
B B3 1 0.33333333 0.66666667 0.84822967 1.0
B B4 1 0.66666667 0.33333333 0.00113733 1.0
B B5 1 0.00000000 0.00000000 0.33219600 1.0
B B6 1 0.66666667 0.33333333 0.15177033 1.0
B B7 1 0.00000000 0.00000000 0.18156300 1.0
B B8 1 0.33333333 0.66666667 0.33447067 1.0
B B9 1 0.66666667 0.33333333 0.66552933 1.0
B B10 1 0.33333333 0.66666667 0.48510367 1.0
B B11 1 0.66666667 0.33333333 0.51489633 1.0
Mo Mo12 1 0.00000000 0.00000000 0.92441900 1.0
Mo Mo13 1 0.33333333 0.66666667 0.74224767 1.0
Mo Mo14 1 0.66666667 0.33333333 0.25775233 1.0
Mo Mo15 1 0.00000000 0.00000000 0.07558100 1.0
Mo Mo16 1 0.33333333 0.66666667 0.59108567 1.0
Mo Mo17 1 0.66666667 0.33333333 0.40891433 1.0
|
[
[
2.919711151558194,
1.7376361746311604,
8.029277001008051
],
[
1.4523967596825205,
0.8643790493434794,
0.44737002574646206
],
[
3.578294882552116,
2.129585533864132,
4.9655390599037235
],
[
0.7938130286885978,
0.47242969011050767,
3.5111079668507896
],
[
4.04165962320123,
2.4053523113314124,
2.80996176625546
],
[
0.3304482880394844,
0.19666291264322722,
5.666685260499053
]
] |
[
[
2.9603353049425962,
0,
0.6363565533772566
],
[
1.4117726062981182,
2.6020152239746395,
0.6363565533772566
],
[
0,
0,
7.20393392
]
] |
[
5,
5,
5,
5,
42,
42
] |
[
1,
1,
1
] | -0.431723
| 0
| 0
| 166
| 166
|
[
"B",
"Mo"
] |
mp-1187697
|
mp-1187697
|
V3Fe
|
# generated using pymatgen
data_V3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13035354
_cell_length_b 4.13035354
_cell_length_c 4.13035354
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3Fe
_chemical_formula_sum 'V3 Fe1'
_cell_volume 49.82492853
_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 0.25000000 0.25000000 0.25000000 1
V V1 1 0.75000000 0.75000000 0.75000000 1
V V2 1 0.50000000 0.50000000 0.50000000 1
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_V3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84120199
_cell_length_b 5.84120199
_cell_length_c 5.84120199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3Fe
_chemical_formula_sum 'V12 Fe4'
_cell_volume 199.29971346
_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 0.75000000 0.25000000 0.75000000 1.0
V V1 1 0.75000000 0.25000000 0.25000000 1.0
V V2 1 0.00000000 0.50000000 0.00000000 1.0
V V3 1 0.75000000 0.75000000 0.25000000 1.0
V V4 1 0.75000000 0.75000000 0.75000000 1.0
V V5 1 0.00000000 0.00000000 0.50000000 1.0
V V6 1 0.25000000 0.25000000 0.25000000 1.0
V V7 1 0.25000000 0.25000000 0.75000000 1.0
V V8 1 0.50000000 0.50000000 0.50000000 1.0
V V9 1 0.25000000 0.75000000 0.75000000 1.0
V V10 1 0.25000000 0.75000000 0.25000000 1.0
V V11 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe12 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe13 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe14 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.5769910922509847,
2.5293146575745467,
6.1955303100000005
],
[
1.1923303640836616,
0.8431048858581824,
2.0651767700000008
],
[
2.384660728167323,
1.6862097717163649,
4.130353540000001
],
[
0,
0,
0
]
] |
[
[
3.576991092250985,
0,
2.0651767700000003
],
[
1.1923303640836607,
3.3724195434327284,
2.0651767700000008
],
[
0,
0,
4.130353539999999
]
] |
[
23,
23,
23,
26
] |
[
1,
1,
1
] | -0.139899
| 0
| 0.031241
| 225
| 225
|
[
"Fe",
"V"
] |
mp-753743
|
mp-753743
|
LiMnOF2
|
# generated using pymatgen
data_LiMnOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23830755
_cell_length_b 9.94158949
_cell_length_c 5.15041193
_cell_angle_alpha 106.96092003
_cell_angle_beta 61.86371255
_cell_angle_gamma 91.28253129
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnOF2
_chemical_formula_sum 'Li4 Mn4 O4 F8'
_cell_volume 224.11553099
_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 0.47907100 0.70653200 0.10217300 1
Li Li1 1 0.08463400 0.79440800 0.85617700 1
Li Li2 1 0.91536200 0.20559400 0.14382700 1
Li Li3 1 0.52092900 0.29346900 0.89782900 1
Mn Mn4 1 0.33746200 0.01613100 0.31639300 1
Mn Mn5 1 0.15922500 0.48582400 0.64510700 1
Mn Mn6 1 0.66254700 0.98386500 0.68361000 1
Mn Mn7 1 0.84077800 0.51417800 0.35488300 1
O O8 1 0.13773800 0.38292400 0.28787300 1
O O9 1 0.59892600 0.11494600 0.06148100 1
O O10 1 0.40106700 0.88505100 0.93852100 1
O O11 1 0.86226200 0.61707700 0.71212600 1
F F12 1 0.15247600 0.61685100 0.02434800 1
F F13 1 0.09973400 0.88369900 0.53641900 1
F F14 1 0.49312000 0.62361500 0.42347700 1
F F15 1 0.30016200 0.12774400 0.72140800 1
F F16 1 0.69983900 0.87225400 0.27859000 1
F F17 1 0.50688500 0.37638700 0.57652100 1
F F18 1 0.90025800 0.11630100 0.46358500 1
F F19 1 0.84752500 0.38315000 0.97565300 1
|
# generated using pymatgen
data_LiMnOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15041193
_cell_length_b 5.23830755
_cell_length_c 9.77179447
_cell_angle_alpha 76.95131976
_cell_angle_beta 76.68638921
_cell_angle_gamma 61.86371255
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnOF2
_chemical_formula_sum 'Li4 Mn4 O4 F8'
_cell_volume 224.11553084
_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 0.39564100 0.47907100 0.70653200 1.0
Li Li1 1 0.06176900 0.08463400 0.79440800 1.0
Li Li2 1 0.93823100 0.91536600 0.20559200 1.0
Li Li3 1 0.60435900 0.52092900 0.29346800 1.0
Mn Mn4 1 0.30026200 0.33746200 0.01613100 1.0
Mn Mn5 1 0.15928300 0.15922500 0.48582400 1.0
Mn Mn6 1 0.69973800 0.66253800 0.98386900 1.0
Mn Mn7 1 0.84071700 0.84077500 0.51417600 1.0
O O8 1 0.90494900 0.13773800 0.38292400 1.0
O O9 1 0.94653500 0.59892600 0.11494600 1.0
O O10 1 0.05346500 0.40107400 0.88505400 1.0
O O11 1 0.09505100 0.86226200 0.61707600 1.0
F F12 1 0.40749700 0.15247600 0.61685100 1.0
F F13 1 0.65272000 0.09973400 0.88369900 1.0
F F14 1 0.79986200 0.49312000 0.62361500 1.0
F F15 1 0.59366400 0.30016200 0.12774400 1.0
F F16 1 0.40633600 0.69983800 0.87225600 1.0
F F17 1 0.20013800 0.50688000 0.37638500 1.0
F F18 1 0.34728000 0.90026600 0.11630100 1.0
F F19 1 0.59250300 0.84752400 0.38314900 1.0
|
[
[
3.06496876121383,
2.192235847428106,
7.939928923351139
],
[
0.5007382390837379,
0.38728641205840125,
7.9361488467876855
],
[
6.769832511887867,
4.188709794108776,
4.204403306535976
],
[
4.205606012084471,
2.3837786627971127,
4.20061700293224
],
[
2.2670949673093284,
1.5442310086496227,
0.9128679756490019
],
[
1.1579471656914948,
0.7286159103906105,
5.124603773950082
],
[
5.003530205145414,
3.0318246857061872,
11.22764685220179
],
[
6.112569227468571,
3.847412327878139,
7.015940053684321
],
[
4.8466879582030895,
0.6302910866094013,
4.9780643352255565
],
[
6.096746260120508,
2.7406940665511494,
2.954207677369371
],
[
1.1738327510846323,
1.8352884115724977,
9.18629562700979
],
[
2.4238717791238007,
3.9457234236158176,
7.162478032933146
],
[
2.386750216555398,
0.6977323884611006,
6.691382772639516
],
[
3.496683566575099,
0.4563842311628019,
9.52743334598693
],
[
5.122651341421229,
2.25652427528226,
7.625719683120876
],
[
3.653377987597013,
1.3735456674182223,
2.30739956715307
],
[
3.617194032290109,
3.2024734188215067,
9.833117040404266
],
[
2.147909664821178,
2.3195131150155097,
4.514835998243869
],
[
3.7738881740602808,
4.119593670946335,
2.6130969050351567
],
[
4.883821803331722,
3.8782866977786274,
5.44916315030124
]
] |
[
[
5.011990469922971,
0,
1.1860415583307542
],
[
2.25857929138486,
4.576014510225218,
1.1826989368062908
],
[
0,
0,
9.771794473310301
]
] |
[
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.620933
| 2.0377
| 0.077691
| 2
| 2
|
[
"F",
"Li",
"Mn",
"O"
] |
mp-989627
|
mp-989627
|
SrTcN3
|
# generated using pymatgen
data_SrTcN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60032006
_cell_length_b 7.60032006
_cell_length_c 6.18054260
_cell_angle_alpha 78.51114890
_cell_angle_beta 78.51114890
_cell_angle_gamma 87.78290953
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTcN3
_chemical_formula_sum 'Sr4 Tc4 N12'
_cell_volume 342.85455283
_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 0.32639000 0.67361000 0.25000000 1
Sr Sr1 1 0.09228000 0.90772000 0.75000000 1
Sr Sr2 1 0.67361000 0.32639000 0.75000000 1
Sr Sr3 1 0.90772000 0.09228000 0.25000000 1
Tc Tc4 1 0.37557000 0.20181000 0.25406000 1
Tc Tc5 1 0.79819000 0.62443000 0.24594000 1
Tc Tc6 1 0.20181000 0.37557000 0.75406000 1
Tc Tc7 1 0.62443000 0.79819000 0.74594000 1
N N8 1 0.67583000 0.63313000 0.00000000 1
N N9 1 0.23311000 0.01205000 0.33372000 1
N N10 1 0.76689000 0.98795000 0.66628000 1
N N11 1 0.86565000 0.40567000 0.33368000 1
N N12 1 0.98795000 0.76689000 0.16628000 1
N N13 1 0.63313000 0.67583000 0.50000000 1
N N14 1 0.01205000 0.23311000 0.83372000 1
N N15 1 0.32417000 0.36687000 0.00000000 1
N N16 1 0.36687000 0.32417000 0.50000000 1
N N17 1 0.59433000 0.13435000 0.16632000 1
N N18 1 0.13435000 0.59433000 0.66632000 1
N N19 1 0.40567000 0.86565000 0.83368000 1
|
# generated using pymatgen
data_SrTcN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.95441000
_cell_length_b 10.53851800
_cell_length_c 6.18054260
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.04449803
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTcN3
_chemical_formula_sum 'Sr8 Tc8 N24'
_cell_volume 685.70910555
_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 0.00000000 0.67361000 0.25000000 1.0
Sr Sr1 1 0.00000000 0.90772000 0.75000000 1.0
Sr Sr2 1 0.00000000 0.32639000 0.75000000 1.0
Sr Sr3 1 0.00000000 0.09228000 0.25000000 1.0
Sr Sr4 1 0.50000000 0.17361000 0.25000000 1.0
Sr Sr5 1 0.50000000 0.40772000 0.75000000 1.0
Sr Sr6 1 0.50000000 0.82639000 0.75000000 1.0
Sr Sr7 1 0.50000000 0.59228000 0.25000000 1.0
Tc Tc8 1 0.21131000 0.41312000 0.25406000 1.0
Tc Tc9 1 0.78869000 0.41312000 0.24594000 1.0
Tc Tc10 1 0.21131000 0.58688000 0.75406000 1.0
Tc Tc11 1 0.78869000 0.58688000 0.74594000 1.0
Tc Tc12 1 0.71131000 0.91312000 0.25406000 1.0
Tc Tc13 1 0.28869000 0.91312000 0.24594000 1.0
Tc Tc14 1 0.71131000 0.08688000 0.75406000 1.0
Tc Tc15 1 0.28869000 0.08688000 0.74594000 1.0
N N16 1 0.84552000 0.47865000 1.00000000 1.0
N N17 1 0.37742000 0.38947000 0.33372000 1.0
N N18 1 0.62258000 0.61053000 0.66628000 1.0
N N19 1 0.86434000 0.27001000 0.33368000 1.0
N N20 1 0.62258000 0.38947000 0.16628000 1.0
N N21 1 0.84552000 0.52135000 0.50000000 1.0
N N22 1 0.37742000 0.61053000 0.83372000 1.0
N N23 1 0.15448000 0.52135000 0.00000000 1.0
N N24 1 0.15448000 0.47865000 0.50000000 1.0
N N25 1 0.13566000 0.27001000 0.16632000 1.0
N N26 1 0.13566000 0.72999000 0.66632000 1.0
N N27 1 0.86434000 0.72999000 0.83368000 1.0
N N28 1 0.34552000 0.97865000 1.00000000 1.0
N N29 1 0.87742000 0.88947000 0.33372000 1.0
N N30 1 0.12258000 0.11053000 0.66628000 1.0
N N31 1 0.36434000 0.77001000 0.33368000 1.0
N N32 1 0.12258000 0.88947000 0.16628000 1.0
N N33 1 0.34552000 0.02135000 0.50000000 1.0
N N34 1 0.87742000 0.11053000 0.83372000 1.0
N N35 1 0.65448000 0.02135000 0.00000000 1.0
N N36 1 0.65448000 0.97865000 0.50000000 1.0
N N37 1 0.63566000 0.77001000 0.16632000 1.0
N N38 1 0.63566000 0.22999000 0.66632000 1.0
N N39 1 0.36434000 0.22999000 0.83368000 1.0
|
[
[
1.998866325489633,
2.4309632207146743,
5.523374292218718
],
[
4.6795655148148105,
0.6873044088591873,
7.849362771157386
],
[
5.5428417523001485,
5.017068951578208,
3.6019942713096027
],
[
2.8621425629749706,
6.760727763433696,
1.2760057923709336
],
[
2.0964889524522814,
2.7972574429480384,
1.9570013934079993
],
[
2.674900062735113,
5.944944799602456,
5.283313597286298
],
[
4.8668080150546675,
1.503087372690427,
3.8420549662420225
],
[
5.4452191253375,
4.650774729344845,
7.168367170120321
],
[
1.0036089305209022,
5.0336035830006995,
5.010701563919822
],
[
2.367412764203518,
1.7362107796831943,
0.570941186792876
],
[
5.1742953135862635,
5.71182139260969,
8.554427376735445
],
[
3.3064936880543443,
6.447389049945335,
3.7485125094027474
],
[
2.474216847603794,
7.358283384616754,
6.3237860481640595
],
[
3.9685523608401256,
4.715572609243793,
5.938192107854511
],
[
5.067491230185987,
0.08974878767612925,
2.801582515364261
],
[
0.4813931121834794,
2.414428589292184,
2.88364350877867
],
[
3.5731557169496573,
2.73245956304909,
3.1871764556738102
],
[
1.8899326117958986,
4.42658896095883,
1.4005947128529126
],
[
4.235214389735438,
1.0006431223475492,
5.3768560541255725
],
[
5.651775465993883,
3.021443211334054,
7.724773850675409
]
] |
[
[
6.0567060350854,
0,
1.2310234908298276
],
[
1.4850020427043815,
7.4480321722928835,
0.29402501269849385
],
[
0,
0,
7.600320059999999
]
] |
[
38,
38,
38,
38,
43,
43,
43,
43,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.571549
| 1.5638
| 0
| 15
| 15
|
[
"N",
"Sr",
"Tc"
] |
mp-12046
|
mp-12046
|
Rb3Na(RuO4)2
|
# generated using pymatgen
data_Rb3Na(RuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20753028
_cell_length_b 6.20753028
_cell_length_c 8.06452700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000300
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Na(RuO4)2
_chemical_formula_sum 'Rb3 Na1 Ru2 O8'
_cell_volume 269.12076736
_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
Rb Rb0 1 0.66666700 0.33333300 0.34091600 1
Rb Rb1 1 0.00000000 0.00000000 0.00000000 1
Rb Rb2 1 0.33333300 0.66666700 0.65908400 1
Na Na3 1 0.00000000 0.00000000 0.50000000 1
Ru Ru4 1 0.66666700 0.33333300 0.77882200 1
Ru Ru5 1 0.33333300 0.66666700 0.22117800 1
O O6 1 0.17799000 0.35598000 0.30752600 1
O O7 1 0.64402000 0.82201000 0.30752600 1
O O8 1 0.17799000 0.82201000 0.30752600 1
O O9 1 0.82201000 0.64402000 0.69247400 1
O O10 1 0.82201000 0.17799000 0.69247400 1
O O11 1 0.35598000 0.17799000 0.69247400 1
O O12 1 0.66666700 0.33333300 0.99846400 1
O O13 1 0.33333300 0.66666700 0.00153600 1
|
# generated using pymatgen
data_Rb3Na(RuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20753028
_cell_length_b 6.20753028
_cell_length_c 8.06452700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Na(RuO4)2
_chemical_formula_sum 'Rb3 Na1 Ru2 O8'
_cell_volume 269.12077536
_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
Rb Rb0 1 0.66666667 0.33333333 0.34091600 1.0
Rb Rb1 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb2 1 0.33333333 0.66666667 0.65908400 1.0
Na Na3 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru4 1 0.66666667 0.33333333 0.77882200 1.0
Ru Ru5 1 0.33333333 0.66666667 0.22117800 1.0
O O6 1 0.17799000 0.35598000 0.30752600 1.0
O O7 1 0.64402000 0.82201000 0.30752600 1.0
O O8 1 0.17799000 0.82201000 0.30752600 1.0
O O9 1 0.82201000 0.64402000 0.69247400 1.0
O O10 1 0.82201000 0.17799000 0.69247400 1.0
O O11 1 0.35598000 0.17799000 0.69247400 1.0
O O12 1 0.66666667 0.33333333 0.99846400 1.0
O O13 1 0.33333333 0.66666667 0.00153600 1.0
|
[
[
-8.218437041470123e-16,
3.583919332331673,
5.315200713268001
],
[
0,
0,
0
],
[
3.1037649992598166,
1.7919596661658366,
2.749326286732002
],
[
0,
0,
4.0322635
],
[
-8.218437041470123e-16,
3.583919332331673,
1.7836959528060008
],
[
3.1037649992598166,
1.7919596661658366,
6.280831047194002
],
[
4.55021260186487,
0.9568527029425717,
5.584475269798002
],
[
1.6573173966547636,
0.9568527029425716,
5.584475269798001
],
[
3.1037649992598175,
3.462173592612366,
5.584475269798002
],
[
-1.4464476026050543,
4.4190262955549375,
2.480051730202
],
[
-4.0375019073675987e-16,
1.9137054058851435,
2.480051730202001
],
[
1.446447602605052,
4.4190262955549375,
2.480051730202002
],
[
-8.218437041470123e-16,
3.583919332331673,
0.012387113472001589
],
[
3.1037649992598166,
1.7919596661658366,
8.052139886528002
]
] |
[
[
6.207529998519635,
0,
1.7584501332464849e-15
],
[
-3.103764999259818,
5.375878998497509,
3.801016044006137e-16
],
[
0,
0,
8.064527
]
] |
[
37,
37,
37,
11,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.706908
| 0.5138
| 0
| 164
| 164
|
[
"Na",
"O",
"Rb",
"Ru"
] |
mp-752831
|
mp-752831
|
LiCuF2
|
# generated using pymatgen
data_LiCuF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24499300
_cell_length_b 5.71136500
_cell_length_c 6.27579574
_cell_angle_alpha 89.23338833
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuF2
_chemical_formula_sum 'Li4 Cu4 F8'
_cell_volume 187.98134549
_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 0.82150000 0.64907500 0.59204400 1
Li Li1 1 0.67850000 0.14907500 0.59204400 1
Li Li2 1 0.32150000 0.85092500 0.40795600 1
Li Li3 1 0.17850000 0.35092500 0.40795600 1
Cu Cu4 1 0.24320800 0.60443400 0.91756700 1
Cu Cu5 1 0.25679200 0.10443400 0.91756700 1
Cu Cu6 1 0.74320800 0.89556600 0.08243300 1
Cu Cu7 1 0.75679200 0.39556600 0.08243300 1
F F8 1 0.77746300 0.90497500 0.78851300 1
F F9 1 0.72253700 0.40497500 0.78851300 1
F F10 1 0.19500400 0.62063400 0.62030100 1
F F11 1 0.30499600 0.12063400 0.62030100 1
F F12 1 0.69500400 0.87936600 0.37969900 1
F F13 1 0.80499600 0.37936600 0.37969900 1
F F14 1 0.27746300 0.59502500 0.21148700 1
F F15 1 0.22253700 0.09502500 0.21148700 1
|
# generated using pymatgen
data_LiCuF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71136500
_cell_length_b 5.24499300
_cell_length_c 6.27579574
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.76661167
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuF2
_chemical_formula_sum 'Li4 Cu4 F8'
_cell_volume 187.98134539
_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 0.35092500 0.82150000 0.59204400 1.0
Li Li1 1 0.85092500 0.67850000 0.59204400 1.0
Li Li2 1 0.14907500 0.32150000 0.40795600 1.0
Li Li3 1 0.64907500 0.17850000 0.40795600 1.0
Cu Cu4 1 0.39556600 0.24320800 0.91756700 1.0
Cu Cu5 1 0.89556600 0.25679200 0.91756700 1.0
Cu Cu6 1 0.10443400 0.74320800 0.08243300 1.0
Cu Cu7 1 0.60443400 0.75679200 0.08243300 1.0
F F8 1 0.09502500 0.77746300 0.78851300 1.0
F F9 1 0.59502500 0.72253700 0.78851300 1.0
F F10 1 0.37936600 0.19500400 0.62030100 1.0
F F11 1 0.87936600 0.30499600 0.62030100 1.0
F F12 1 0.12063400 0.69500400 0.37969900 1.0
F F13 1 0.62063400 0.80499600 0.37969900 1.0
F F14 1 0.40497500 0.27746300 0.21148700 1.0
F F15 1 0.90497500 0.22253700 0.21148700 1.0
|
[
[
0.9362312504999999,
2.004081362253847,
3.688731209197294
],
[
1.6862652495,
4.859508251551912,
3.6505236094320073
],
[
3.5587277505,
0.8513455270442172,
2.5488569310374203
],
[
4.3087617495,
3.7067724163422833,
2.5106493312721336
],
[
3.969368742456,
2.2590195857841566,
5.72823581494707
],
[
3.898120757544,
5.114446475082222,
5.690028215181783
],
[
1.346872242456,
0.5964073035139084,
0.5093523252876442
],
[
1.2756242575439998,
3.4518341928119733,
0.47114472552235753
],
[
1.1672050072409994,
0.5426738803110974,
4.941285171999228
],
[
1.455291492759,
3.398100769609163,
4.903077572233941
],
[
4.222198385028,
2.166503754570899,
3.863893044732625
],
[
3.6452911149719993,
5.021930643868965,
3.8256854449673376
],
[
1.5997018850280003,
0.6889231347271656,
2.373695095502089
],
[
1.0227946149719995,
3.5443500240252312,
2.335487495736802
],
[
3.789701507241,
2.3127530089869675,
1.2963029682354865
],
[
4.077787992759,
5.168179898285032,
1.2580953684701996
]
] |
[
[
5.244993,
0,
3.2116319445001366e-16
],
[
-3.496889400178159e-16,
5.71085377859613,
-0.07641519953057324
],
[
0,
0,
6.27579574
]
] |
[
3,
3,
3,
3,
29,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.200744
| 1.5931
| 0.062081
| 14
| 14
|
[
"Cu",
"F",
"Li"
] |
mp-5517
|
mp-5517
|
Tb(NiP)2
|
# generated using pymatgen
data_Tb(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44158027
_cell_length_b 5.44158027
_cell_length_c 5.44158027
_cell_angle_alpha 138.22741969
_cell_angle_beta 138.22741969
_cell_angle_gamma 60.55487278
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(NiP)2
_chemical_formula_sum 'Tb1 Ni2 P2'
_cell_volume 70.74554371
_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
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.25000000 0.75000000 0.50000000 1
Ni Ni2 1 0.75000000 0.25000000 0.50000000 1
P P3 1 0.62333200 0.62333200 0.00000000 1
P P4 1 0.37666800 0.37666800 0.00000000 1
|
# generated using pymatgen
data_Tb(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88000400
_cell_length_b 3.88000400
_cell_length_c 9.39863401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(NiP)2
_chemical_formula_sum 'Tb2 Ni4 P4'
_cell_volume 141.49108780
_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 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni3 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.25000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.25000000 1.0
P P6 1 0.50000000 0.50000000 0.87666800 1.0
P P7 1 0.00000000 0.00000000 0.62333200 1.0
P P8 1 0.00000000 0.00000000 0.37666800 1.0
P P9 1 0.50000000 0.50000000 0.12333200 1.0
|
[
[
0,
0,
0
],
[
0.5103797333181289,
2.689809530639121,
1.3375126385618192
],
[
2.58682537630286,
0.896603176879707,
1.337512638914708
],
[
1.9305870553902704,
2.235525805803126,
-0.38224030088036137
],
[
1.1666180542307185,
1.350886901715702,
3.0572655783568887
]
] |
[
[
3.625048197795226,
0,
-1.3832774959088476
],
[
-0.5278430881742368,
3.586412707518828,
-1.3832774966146253
],
[
0,
0,
5.44158027
]
] |
[
65,
28,
28,
15,
15
] |
[
1,
1,
1
] | -1.017265
| 0
| 0
| 139
| 139
|
[
"Ni",
"P",
"Tb"
] |
mp-1104176
|
mp-1104176
|
BaHoFe4O7
|
# generated using pymatgen
data_BaHoFe4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46435954
_cell_length_b 6.46435954
_cell_length_c 6.46435954
_cell_angle_alpha 121.27391491
_cell_angle_beta 121.27391491
_cell_angle_gamma 87.80732280
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaHoFe4O7
_chemical_formula_sum 'Ba1 Ho1 Fe4 O7'
_cell_volume 187.18551084
_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 0.25000000 0.75000000 0.50000000 1
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1
Fe Fe2 1 0.62033800 0.40813200 0.26854800 1
Fe Fe3 1 0.13958400 0.35179000 0.73145200 1
Fe Fe4 1 0.59186800 0.86041600 0.21220700 1
Fe Fe5 1 0.64821000 0.37966200 0.78779300 1
O O6 1 0.22245100 0.72616100 0.90177600 1
O O7 1 0.82438500 0.32067500 0.09822400 1
O O8 1 0.27383900 0.17561500 0.49629000 1
O O9 1 0.67932500 0.77754900 0.50371000 1
O O10 1 0.75539400 0.75539400 0.00000000 1
O O11 1 0.24460600 0.24460600 0.00000000 1
O O12 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_BaHoFe4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33949000
_cell_length_b 6.33949000
_cell_length_c 9.31523000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaHoFe4O7
_chemical_formula_sum 'Ba2 Ho2 Fe8 O14'
_cell_volume 374.37102230
_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 0.00000000 0.25000000 1.0
Ba Ba1 1 0.00000000 0.50000000 0.75000000 1.0
Ho Ho2 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho3 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe4 1 0.97182900 0.75962300 0.37996100 1.0
Fe Fe5 1 0.02817100 0.24037700 0.37996100 1.0
Fe Fe6 1 0.25962300 0.52817100 0.12003900 1.0
Fe Fe7 1 0.74037700 0.47182900 0.12003900 1.0
Fe Fe8 1 0.47182900 0.25962300 0.87996100 1.0
Fe Fe9 1 0.52817100 0.74037700 0.87996100 1.0
Fe Fe10 1 0.75962300 0.02817100 0.62003900 1.0
Fe Fe11 1 0.24037700 0.97182900 0.62003900 1.0
O O12 1 0.29725700 0.80096700 0.02341800 1.0
O O13 1 0.70274300 0.19903300 0.02341800 1.0
O O14 1 0.30096700 0.20274300 0.47658200 1.0
O O15 1 0.69903300 0.79725700 0.47658200 1.0
O O16 1 0.50000000 0.50000000 0.25539400 1.0
O O17 1 0.00000000 0.00000000 0.24460600 1.0
O O18 1 0.00000000 0.50000000 0.25000000 1.0
O O19 1 0.79725700 0.30096700 0.52341800 1.0
O O20 1 0.20274300 0.69903300 0.52341800 1.0
O O21 1 0.80096700 0.70274300 0.97658200 1.0
O O22 1 0.19903300 0.29725700 0.97658200 1.0
O O23 1 0.00000000 0.00000000 0.75539400 1.0
O O24 1 0.50000000 0.50000000 0.74460600 1.0
O O25 1 0.50000000 0.00000000 0.75000000 1.0
|
[
[
0.06957575140460015,
3.9307116792015226,
0.12366350822924588
],
[
0,
0,
0
],
[
2.812151188171434,
1.8437134155017378,
1.8905333339645514
],
[
0.057420157575484895,
2.1389989587411673,
3.209824937524774
],
[
2.6061087037313646,
1.9897839024497728,
-1.4680696498758072
],
[
2.076598594242833,
4.509401534511382,
-3.1376345883484067
],
[
0.6682202311239184,
1.6806412903039307,
-1.3855512597448907
],
[
3.2847783520153016,
3.805772698240877,
-4.517132712056111
],
[
0.15310665033180523,
4.075094580601952,
2.8933381011577564
],
[
3.4461734102500925,
0.9203892420573007,
3.503999903908357
],
[
2.852472986897535,
3.958981357598341,
-1.3943917852391063
],
[
0.9236663349630236,
1.2819675480036903,
1.641718801871663
],
[
3.706563570455958,
1.3102372264005075,
0.12366350840330931
]
] |
[
[
5.525057479981638,
0,
-3.108516261509659
],
[
-1.748918158121079,
5.24094890560203,
-3.108516261857786
],
[
0,
0,
6.46435954
]
] |
[
56,
67,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.188887
| 0
| 0.066519
| 82
| 82
|
[
"Ba",
"Fe",
"Ho",
"O"
] |
mp-1183780
|
mp-1183780
|
DyHoTl2
|
# generated using pymatgen
data_DyHoTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35628013
_cell_length_b 5.35628013
_cell_length_c 5.35628013
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyHoTl2
_chemical_formula_sum 'Dy1 Ho1 Tl2'
_cell_volume 108.66128793
_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 0.50000000 1
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_DyHoTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57492400
_cell_length_b 7.57492400
_cell_length_c 7.57492400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyHoTl2
_chemical_formula_sum 'Dy4 Ho4 Tl8'
_cell_volume 434.64515236
_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 0.00000000 0.50000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.00000000 0.00000000 1.0
Ho Ho4 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho5 1 0.00000000 0.50000000 0.50000000 1.0
Ho Ho6 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho7 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl8 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.092449774910544,
2.1866922063180585,
5.356280130000001
],
[
0,
0,
0
],
[
4.6386746623658155,
3.280038309477087,
8.034420195000001
],
[
1.546224887455272,
1.093346103159029,
2.678140065
]
] |
[
[
4.6386746623658155,
0,
2.6781400650000005
],
[
1.546224887455272,
4.373384412636116,
2.6781400650000005
],
[
0,
0,
5.35628013
]
] |
[
66,
67,
81,
81
] |
[
1,
1,
1
] | -0.332304
| 0
| 0
| 225
| 225
|
[
"Dy",
"Ho",
"Tl"
] |
mp-2042
|
mp-2042
|
HoNi3
|
# generated using pymatgen
data_HoNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56610177
_cell_length_b 8.56610177
_cell_length_c 8.56610195
_cell_angle_alpha 33.50133511
_cell_angle_beta 33.50133511
_cell_angle_gamma 33.50133329
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoNi3
_chemical_formula_sum 'Ho3 Ni9'
_cell_volume 170.55413037
_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
Ho Ho0 1 0.86106200 0.86106200 0.86106200 1
Ho Ho1 1 0.13893800 0.13893800 0.13893800 1
Ho Ho2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.41726800 0.41726800 0.91896000 1
Ni Ni4 1 0.91896000 0.41726800 0.41726800 1
Ni Ni5 1 0.41726800 0.91896000 0.41726800 1
Ni Ni6 1 0.50000000 0.50000000 0.50000000 1
Ni Ni7 1 0.33308500 0.33308500 0.33308500 1
Ni Ni8 1 0.66691500 0.66691500 0.66691500 1
Ni Ni9 1 0.08104000 0.58273200 0.58273200 1
Ni Ni10 1 0.58273200 0.58273200 0.08104000 1
Ni Ni11 1 0.58273200 0.08104000 0.58273200 1
|
# generated using pymatgen
data_HoNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93762816
_cell_length_b 4.93762816
_cell_length_c 24.23349723
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoNi3
_chemical_formula_sum 'Ho9 Ni27'
_cell_volume 511.66238093
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.86106200 1.0
Ho Ho1 1 0.33333333 0.66666667 0.80560467 1.0
Ho Ho2 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho3 1 0.66666667 0.33333333 0.19439533 1.0
Ho Ho4 1 0.00000000 0.00000000 0.13893800 1.0
Ho Ho5 1 0.66666667 0.33333333 0.33333333 1.0
Ho Ho6 1 0.33333333 0.66666667 0.52772867 1.0
Ho Ho7 1 0.66666667 0.33333333 0.47227133 1.0
Ho Ho8 1 0.33333333 0.66666667 0.66666667 1.0
Ni Ni9 1 0.49943600 0.99887200 0.91783200 1.0
Ni Ni10 1 0.00112800 0.50056400 0.91783200 1.0
Ni Ni11 1 0.49943600 0.50056400 0.91783200 1.0
Ni Ni12 1 0.66666667 0.33333333 0.83333333 1.0
Ni Ni13 1 0.33333333 0.66666667 0.99975167 1.0
Ni Ni14 1 0.00000000 0.00000000 0.66691500 1.0
Ni Ni15 1 0.33220533 0.16610267 0.74883467 1.0
Ni Ni16 1 0.83389733 0.66779467 0.74883467 1.0
Ni Ni17 1 0.83389733 0.16610267 0.74883467 1.0
Ni Ni18 1 0.16610267 0.33220533 0.25116533 1.0
Ni Ni19 1 0.66779467 0.83389733 0.25116533 1.0
Ni Ni20 1 0.16610267 0.83389733 0.25116533 1.0
Ni Ni21 1 0.33333333 0.66666667 0.16666667 1.0
Ni Ni22 1 0.00000000 0.00000000 0.33308500 1.0
Ni Ni23 1 0.66666667 0.33333333 0.00024833 1.0
Ni Ni24 1 0.99887200 0.49943600 0.08216800 1.0
Ni Ni25 1 0.50056400 0.00112800 0.08216800 1.0
Ni Ni26 1 0.50056400 0.49943600 0.08216800 1.0
Ni Ni27 1 0.83276933 0.66553867 0.58449867 1.0
Ni Ni28 1 0.33446133 0.16723067 0.58449867 1.0
Ni Ni29 1 0.83276933 0.16723067 0.58449867 1.0
Ni Ni30 1 1.00000000 1.00000000 0.50000000 1.0
Ni Ni31 1 0.66666667 0.33333333 0.66641833 1.0
Ni Ni32 1 0.33333333 0.66666667 0.33358167 1.0
Ni Ni33 1 0.66553867 0.83276933 0.41550133 1.0
Ni Ni34 1 0.16723067 0.33446133 0.41550133 1.0
Ni Ni35 1 0.16723067 0.83276933 0.41550133 1.0
|
[
[
5.922399152917139,
3.6259800514454477,
6.021159247606826
],
[
0.9556179386710847,
0.5850756581845763,
5.39106531542165
],
[
0,
0,
0
],
[
2.8699764357728346,
1.7571387938459007,
3.2991742855759663
],
[
3.9485651983370293,
3.869791754921607,
4.013112758563707
],
[
5.2420338239217195,
1.7571387938459004,
4.013112758563707
],
[
3.4390085457941115,
2.105527854815012,
5.706112281514236
],
[
2.290964322951664,
1.4026394910421167,
0.9543824965133387
],
[
4.5870527686365605,
2.808416218587908,
10.457842066515134
],
[
2.929451893251194,
0.3412639547084171,
7.399111804464768
],
[
4.008040655815389,
2.453916915784123,
8.113050277452507
],
[
1.635983267666504,
2.453916915784123,
7.399111804464768
]
] |
[
[
4.728114835693781,
0,
1.4230613065142377
],
[
2.149902255894442,
4.211055709630024,
1.4230613065142377
],
[
0,
0,
8.56610195
]
] |
[
67,
67,
67,
28,
28,
28,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.425502
| 0
| 0
| 166
| 166
|
[
"Ho",
"Ni"
] |
mp-22532
|
mp-22532
|
TbTiSi
|
# generated using pymatgen
data_TbTiSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05133500
_cell_length_b 4.05133500
_cell_length_c 7.57232200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbTiSi
_chemical_formula_sum 'Tb2 Ti2 Si2'
_cell_volume 124.28690840
_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 0.00000000 0.50000000 0.34550100 1
Tb Tb1 1 0.50000000 0.00000000 0.65449900 1
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1
Si Si4 1 0.00000000 0.50000000 0.76472900 1
Si Si5 1 0.50000000 0.00000000 0.23527100 1
|
# generated using pymatgen
data_TbTiSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05133500
_cell_length_b 4.05133500
_cell_length_c 7.57232200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbTiSi
_chemical_formula_sum 'Tb2 Ti2 Si2'
_cell_volume 124.28690840
_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 0.00000000 0.50000000 0.34550100 1.0
Tb Tb1 1 0.50000000 0.00000000 0.65449900 1.0
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1.0
Si Si4 1 0.00000000 0.50000000 0.76472900 1.0
Si Si5 1 0.50000000 0.00000000 0.23527100 1.0
|
[
[
-1.2403636100059105e-16,
2.0256675,
2.616244823322
],
[
2.0256675,
0,
4.956077176678001
],
[
0,
0,
0
],
[
2.0256675,
2.0256675,
2.480727220011821e-16
],
[
-1.2403636100059105e-16,
2.0256675,
5.790774230738
],
[
2.0256675,
0,
1.781547769262
]
] |
[
[
4.051335,
0,
2.480727220011821e-16
],
[
-2.480727220011821e-16,
4.051335,
2.480727220011821e-16
],
[
0,
0,
7.572322
]
] |
[
65,
65,
22,
22,
14,
14
] |
[
1,
1,
1
] | -0.621291
| 0
| 0.003784
| 129
| 129
|
[
"Si",
"Tb",
"Ti"
] |
mp-4302
|
mp-4302
|
Nd(NiGe)2
|
# generated using pymatgen
data_Nd(NiGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74226133
_cell_length_b 5.74226133
_cell_length_c 5.74226133
_cell_angle_alpha 137.69715538
_cell_angle_beta 137.69715538
_cell_angle_gamma 61.36713707
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(NiGe)2
_chemical_formula_sum 'Nd1 Ni2 Ge2'
_cell_volume 84.80500315
_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
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.25000000 0.75000000 0.50000000 1
Ni Ni2 1 0.75000000 0.25000000 0.50000000 1
Ge Ge3 1 0.63173600 0.63173600 0.00000000 1
Ge Ge4 1 0.36826400 0.36826400 0.00000000 1
|
# generated using pymatgen
data_Nd(NiGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14400600
_cell_length_b 4.14400600
_cell_length_c 9.87667400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(NiGe)2
_chemical_formula_sum 'Nd2 Ni4 Ge4'
_cell_volume 169.61000622
_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 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni3 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.25000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.86826400 1.0
Ge Ge7 1 0.00000000 0.00000000 0.63173600 1.0
Ge Ge8 1 0.00000000 0.00000000 0.36826400 1.0
Ge Ge9 1 0.50000000 0.50000000 0.13173600 1.0
|
[
[
0,
0,
0
],
[
0.5323087155764641,
2.865959156911977,
1.3758324945604539
],
[
2.7539859643472715,
0.955319718970659,
1.3758324943964981
],
[
2.0760706559163005,
2.4140394319345924,
-0.3763422929674123
],
[
1.2102240240074342,
1.4072394439480431,
3.1280072819243627
]
] |
[
[
3.8648245887326746,
0,
-1.4952981706854795
],
[
-0.5785299088089395,
3.821278875882636,
-1.4952981703575683
],
[
0,
0,
5.74226133
]
] |
[
60,
28,
28,
32,
32
] |
[
1,
1,
1
] | -0.691726
| 0
| 0
| 139
| 139
|
[
"Nd",
"Ni",
"Ge"
] |
mp-9344
|
mp-9344
|
TiTlCuTe3
|
# generated using pymatgen
data_TiTlCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98034900
_cell_length_b 8.70482900
_cell_length_c 10.57462108
_cell_angle_alpha 66.57953856
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiTlCuTe3
_chemical_formula_sum 'Ti2 Tl2 Cu2 Te6'
_cell_volume 336.20614344
_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 0.71111400 0.82225700 1
Ti Ti1 1 0.75000000 0.28888600 0.17774300 1
Tl Tl2 1 0.25000000 0.28349900 0.71636100 1
Tl Tl3 1 0.75000000 0.71650100 0.28363900 1
Cu Cu4 1 0.25000000 0.07972300 0.39951300 1
Cu Cu5 1 0.75000000 0.92027700 0.60048700 1
Te Te6 1 0.75000000 0.92209000 0.84572300 1
Te Te7 1 0.25000000 0.07791000 0.15427700 1
Te Te8 1 0.25000000 0.74910600 0.55621100 1
Te Te9 1 0.75000000 0.25089400 0.44378900 1
Te Te10 1 0.75000000 0.45610000 0.88180000 1
Te Te11 1 0.25000000 0.54390000 0.11820000 1
|
# generated using pymatgen
data_TiTlCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70482900
_cell_length_b 3.98034900
_cell_length_c 10.57462108
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.42046144
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiTlCuTe3
_chemical_formula_sum 'Ti2 Tl2 Cu2 Te6'
_cell_volume 336.20614350
_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 0.28888600 0.75000000 0.82225700 1.0
Ti Ti1 1 0.71111400 0.25000000 0.17774300 1.0
Tl Tl2 1 0.71650100 0.75000000 0.71636100 1.0
Tl Tl3 1 0.28349900 0.25000000 0.28363900 1.0
Cu Cu4 1 0.92027700 0.75000000 0.39951300 1.0
Cu Cu5 1 0.07972300 0.25000000 0.60048700 1.0
Te Te6 1 0.07791000 0.25000000 0.84572300 1.0
Te Te7 1 0.92209000 0.75000000 0.15427700 1.0
Te Te8 1 0.25089400 0.75000000 0.55621100 1.0
Te Te9 1 0.74910600 0.25000000 0.44378900 1.0
Te Te10 1 0.54390000 0.25000000 0.88180000 1.0
Te Te11 1 0.45610000 0.75000000 0.11820000 1.0
|
[
[
2.98526175,
2.3075237163626254,
7.695522996384
],
[
0.9950872500000001,
5.68013825535849,
-0.5808591624726368
],
[
2.9852617499999994,
5.7231677904001526,
5.096183304710123
],
[
0.9950872500000003,
2.2644941813209645,
2.0184805292012364
],
[
2.9852617499999994,
7.350861596349595,
1.040579516975325
],
[
0.9950872500000004,
0.6368003753715217,
6.074084316936035
],
[
0.9950872500000004,
0.6223187442167925,
8.673634994598075
],
[
2.9852617499999994,
7.365343227504325,
-1.5589711606867132
],
[
2.98526175,
2.0040564627329966,
5.013638052227717
],
[
0.9950872500000001,
5.983605508988118,
2.1010257816836435
],
[
0.9950872500000002,
4.344489346419115,
7.442830122196388
],
[
2.9852617499999994,
3.643172625302001,
-0.32816628828502803
]
] |
[
[
3.980349,
0,
2.437260831169684e-16
],
[
-4.891032333169651e-16,
7.987661971721117,
-3.4599572460886394
],
[
0,
0,
10.57462108
]
] |
[
22,
22,
81,
81,
29,
29,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.675784
| 0.0089
| 0
| 11
| 11
|
[
"Cu",
"Te",
"Ti",
"Tl"
] |
mp-6406
|
mp-6406
|
Na2MgSiO4
|
# generated using pymatgen
data_Na2MgSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57139400
_cell_length_b 5.33561100
_cell_length_c 8.82391934
_cell_angle_alpha 52.97788387
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2MgSiO4
_chemical_formula_sum 'Na4 Mg2 Si2 O8'
_cell_volume 209.42658109
_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 0.33285100 0.73793800 0.75044700 1
Na Na1 1 0.18301500 0.48628200 0.50542500 1
Na Na2 1 0.66714900 0.73793800 0.25044700 1
Na Na3 1 0.81698500 0.48628200 0.00542500 1
Mg Mg4 1 0.18593000 0.00155900 0.99964700 1
Mg Mg5 1 0.81407000 0.00155900 0.49964700 1
Si Si6 1 0.31259300 0.25271300 0.25237600 1
Si Si7 1 0.68740700 0.25271300 0.75237600 1
O O8 1 0.78970100 0.30164600 0.56013500 1
O O9 1 0.21029900 0.30164600 0.06013500 1
O O10 1 0.84510000 0.98236800 0.94308400 1
O O11 1 0.15490000 0.98236800 0.44308400 1
O O12 1 0.28735200 0.58876100 0.22237500 1
O O13 1 0.59932100 0.14821300 0.28296100 1
O O14 1 0.40067900 0.14821300 0.78296100 1
O O15 1 0.71264800 0.58876100 0.72237500 1
|
# generated using pymatgen
data_Na2MgSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33561100
_cell_length_b 5.57139400
_cell_length_c 8.82391934
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.02211613
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2MgSiO4
_chemical_formula_sum 'Na4 Mg2 Si2 O8'
_cell_volume 209.42658108
_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 0.26206200 0.66714900 0.75044700 1.0
Na Na1 1 0.51371800 0.81698500 0.50542500 1.0
Na Na2 1 0.26206200 0.33285100 0.25044700 1.0
Na Na3 1 0.51371800 0.18301500 0.00542500 1.0
Mg Mg4 1 0.99844100 0.81407000 0.99964700 1.0
Mg Mg5 1 0.99844100 0.18593000 0.49964700 1.0
Si Si6 1 0.74728700 0.68740700 0.25237600 1.0
Si Si7 1 0.74728700 0.31259300 0.75237600 1.0
O O8 1 0.69835400 0.21029900 0.56013500 1.0
O O9 1 0.69835400 0.78970100 0.06013500 1.0
O O10 1 0.01763200 0.15490000 0.94308400 1.0
O O11 1 0.01763200 0.84510000 0.44308400 1.0
O O12 1 0.41123900 0.71264800 0.22237500 1.0
O O13 1 0.85178700 0.40067900 0.28296100 1.0
O O14 1 0.85178700 0.59932100 0.78296100 1.0
O O15 1 0.41123900 0.28735200 0.72237500 1.0
|
[
[
2.605819060307509,
1.8544440642939999,
1.766452270415111
],
[
5.291335734800167,
1.01964867291,
3.5012380832774386
],
[
5.273610925646852,
3.716949935706,
5.297522079297453
],
[
2.6235438694608235,
4.55174532709,
7.015249280319323
],
[
0.0064347139791986465,
1.03588928642,
0.0025074862809712434
],
[
2.6742265793185402,
4.53550471358,
3.533577295163313
],
[
2.6949446509447665,
1.741578764642,
5.275687759168979
],
[
0.02715278560542424,
3.8298152353579997,
1.7446179502866366
],
[
4.598104683008009,
4.399735413194,
3.113585344241341
],
[
1.9303128176686655,
1.171658586806,
6.627596541283225
],
[
4.9378266347240505,
4.708385069399999,
0.41676475697815896
],
[
2.2700347693847087,
0.8630089306000002,
3.930775954020043
],
[
4.327884044967786,
1.6009512086879996,
5.4922679714056475
],
[
2.3005649794916514,
3.3390534234739997,
5.058953069308599
],
[
4.9683568448309945,
2.232340576526,
1.544941872266714
],
[
1.6600921796284436,
3.9704427913119997,
1.9611981625233053
]
] |
[
[
5.335583730678685,
0,
0.017058611840457257
],
[
-3.411494914444384e-16,
5.571394,
3.411494914444384e-16
],
[
0,
0,
7.045081005924226
]
] |
[
11,
11,
11,
11,
12,
12,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.807342
| 3.7742
| 0
| 7
| 7
|
[
"Mg",
"Na",
"O",
"Si"
] |
mp-570987
|
mp-570987
|
Ce3Al
|
# generated using pymatgen
data_Ce3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20515100
_cell_length_b 6.67881200
_cell_length_c 11.85665697
_cell_angle_alpha 89.00273165
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Al
_chemical_formula_sum 'Ce12 Al4'
_cell_volume 412.12505468
_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
Ce Ce0 1 0.75000000 0.50638200 0.32640300 1
Ce Ce1 1 0.25000000 0.74287300 0.39438000 1
Ce Ce2 1 0.25000000 0.72430300 0.92863200 1
Ce Ce3 1 0.75000000 0.27569700 0.07136800 1
Ce Ce4 1 0.75000000 0.25712700 0.60562000 1
Ce Ce5 1 0.25000000 0.49361800 0.67359700 1
Ce Ce6 1 0.25000000 0.98986600 0.19959800 1
Ce Ce7 1 0.25000000 0.28425200 0.92687600 1
Ce Ce8 1 0.25000000 0.22113500 0.40231400 1
Ce Ce9 1 0.75000000 0.77886500 0.59768600 1
Ce Ce10 1 0.75000000 0.71574800 0.07312400 1
Ce Ce11 1 0.75000000 0.01013400 0.80040200 1
Al Al12 1 0.75000000 0.99625000 0.33915300 1
Al Al13 1 0.25000000 0.48801600 0.16952300 1
Al Al14 1 0.25000000 0.00375000 0.66084700 1
Al Al15 1 0.75000000 0.51198400 0.83047700 1
|
# generated using pymatgen
data_Ce3Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67881200
_cell_length_b 5.20515100
_cell_length_c 11.85665697
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.99726835
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Al
_chemical_formula_sum 'Ce12 Al4'
_cell_volume 412.12505453
_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
Ce Ce0 1 0.50638200 0.75000000 0.67359700 1.0
Ce Ce1 1 0.74287300 0.25000000 0.60562000 1.0
Ce Ce2 1 0.72430300 0.25000000 0.07136800 1.0
Ce Ce3 1 0.27569700 0.75000000 0.92863200 1.0
Ce Ce4 1 0.25712700 0.75000000 0.39438000 1.0
Ce Ce5 1 0.49361800 0.25000000 0.32640300 1.0
Ce Ce6 1 0.98986600 0.25000000 0.80040200 1.0
Ce Ce7 1 0.28425200 0.25000000 0.07312400 1.0
Ce Ce8 1 0.22113500 0.25000000 0.59768600 1.0
Ce Ce9 1 0.77886500 0.75000000 0.40231400 1.0
Ce Ce10 1 0.71574800 0.75000000 0.92687600 1.0
Ce Ce11 1 0.01013400 0.75000000 0.19959800 1.0
Al Al12 1 0.99625000 0.75000000 0.66084700 1.0
Al Al13 1 0.48801600 0.25000000 0.83047700 1.0
Al Al14 1 0.00375000 0.25000000 0.33915300 1.0
Al Al15 1 0.51198400 0.75000000 0.16952300 1.0
|
[
[
1.3012877500000004,
3.2962824453697777,
3.812668783130547
],
[
3.9038632499999997,
1.7170427665332189,
4.646139169950767
],
[
3.9038632499999997,
1.841049518739413,
10.978423237553761
],
[
1.3012877500000004,
4.836750815465939,
0.7619907634938047
],
[
1.3012877500000004,
4.960757567672133,
7.094274831096798
],
[
3.9038632499999997,
3.381517888835575,
7.9277452179170185
],
[
3.9038632499999997,
0.06767282858683689,
2.365387011650696
],
[
3.9038632499999992,
4.779622233606813,
10.906450113183952
],
[
3.9038632499999992,
5.201104957300852,
4.679561512215442
],
[
1.3012877500000006,
1.4766953769045004,
7.060852488832124
],
[
1.3012877500000004,
1.8981781005985396,
0.8339638878636125
],
[
1.3012877500000002,
6.610127505618515,
9.375026989396869
],
[
1.3012877500000006,
0.02504175125326954,
4.020784870212838
],
[
3.9038632499999997,
3.418926926307793,
1.9504615193091666
],
[
3.9038632499999992,
6.6527585829520826,
7.7196291308347265
],
[
1.3012877500000004,
3.2588734078975596,
9.789952481738398
]
] |
[
[
5.205151,
0,
3.1872357556143223e-16
],
[
-4.0889734023148555e-16,
6.677800334205353,
-0.11624296895243479
],
[
0,
0,
11.85665697
]
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.163144
| 0
| 0.010916
| 11
| 11
|
[
"Al",
"Ce"
] |
mp-1020193
|
mp-1020193
|
KNO3
|
# generated using pymatgen
data_KNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36463900
_cell_length_b 4.68324300
_cell_length_c 14.27501627
_cell_angle_alpha 71.74677714
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNO3
_chemical_formula_sum 'K4 N4 O12'
_cell_volume 340.59776154
_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 0.90146400 0.60001000 0.62310500 1
K K1 1 0.40146400 0.39999000 0.87689500 1
K K2 1 0.09853600 0.39999000 0.37689500 1
K K3 1 0.59853600 0.60001000 0.12310500 1
N N4 1 0.40440700 0.01244700 0.61957000 1
N N5 1 0.90440700 0.98755300 0.88043000 1
N N6 1 0.59559300 0.98755300 0.38043000 1
N N7 1 0.09559300 0.01244700 0.11957000 1
O O8 1 0.20136700 0.14425800 0.58563200 1
O O9 1 0.70136700 0.85574200 0.91436800 1
O O10 1 0.79863300 0.85574200 0.41436800 1
O O11 1 0.29863300 0.14425800 0.08563200 1
O O12 1 0.61162200 0.14145700 0.59492900 1
O O13 1 0.11162200 0.85854300 0.90507100 1
O O14 1 0.38837800 0.85854300 0.40507100 1
O O15 1 0.88837800 0.14145700 0.09492900 1
O O16 1 0.89775700 0.25648700 0.82195200 1
O O17 1 0.39775700 0.74351300 0.67804800 1
O O18 1 0.10224300 0.74351300 0.17804800 1
O O19 1 0.60224300 0.25648700 0.32195200 1
|
# generated using pymatgen
data_KNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68324300
_cell_length_b 5.36463900
_cell_length_c 14.27501627
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.25322286
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNO3
_chemical_formula_sum 'K4 N4 O12'
_cell_volume 340.59776148
_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 0.60001000 0.59853600 0.87689500 1.0
K K1 1 0.39999000 0.09853600 0.62310500 1.0
K K2 1 0.39999000 0.40146400 0.12310500 1.0
K K3 1 0.60001000 0.90146400 0.37689500 1.0
N N4 1 0.01244700 0.09559300 0.88043000 1.0
N N5 1 0.98755300 0.59559300 0.61957000 1.0
N N6 1 0.98755300 0.90440700 0.11957000 1.0
N N7 1 0.01244700 0.40440700 0.38043000 1.0
O O8 1 0.14425800 0.29863300 0.91436800 1.0
O O9 1 0.85574200 0.79863300 0.58563200 1.0
O O10 1 0.85574200 0.70136700 0.08563200 1.0
O O11 1 0.14425800 0.20136700 0.41436800 1.0
O O12 1 0.14145700 0.88837800 0.90507100 1.0
O O13 1 0.85854300 0.38837800 0.59492900 1.0
O O14 1 0.85854300 0.11162200 0.09492900 1.0
O O15 1 0.14145700 0.61162200 0.40507100 1.0
O O16 1 0.25648700 0.60224300 0.67804800 1.0
O O17 1 0.74351300 0.10224300 0.82195200 1.0
O O18 1 0.74351300 0.39775700 0.32195200 1.0
O O19 1 0.25648700 0.89775700 0.17804800 1.0
|
[
[
3.63789618655977,
0.5286100685039998,
5.053178619731714
],
[
3.3861090134886984,
3.2109295685040005,
1.6161365953341262
],
[
1.0447739468058757,
4.836028931496001,
8.431949853176876
],
[
1.2965611198769467,
2.1537094314960004,
11.868991877574466
],
[
1.7231430036862898,
3.1951414359270003,
5.131059155517837
],
[
0.6181920629965326,
0.5128219359270009,
1.6115050809364562
],
[
2.9595271296793566,
2.1694975640730005,
8.354069317390755
],
[
4.064478070369113,
4.851817064073,
11.873623391972135
],
[
1.264836029723394,
4.2843777384870005,
5.598372472389642
],
[
1.076499036959429,
1.602058238487001,
1.144191764064652
],
[
3.4178341036422517,
1.0802612615129998,
7.886756000518948
],
[
3.606171096406217,
3.7625807615130005,
12.34093670884394
],
[
1.234417404537051,
2.083507765542,
5.4727960624681025
],
[
1.1069176621457721,
4.765827265542001,
1.2697681739861926
],
[
3.448252728828594,
3.281131234458001,
8.012332410440488
],
[
3.5757524712198743,
0.5988117344580001,
12.215360298922398
],
[
4.315366170774578,
0.5484967852769999,
2.346538554704835
],
[
2.708639029273891,
3.230816285277,
4.322776660361005
],
[
0.3673039625910678,
4.816142214723,
11.138589918203758
],
[
1.9740311040917544,
2.1338227147230002,
9.162351812547586
]
] |
[
[
4.6826701333656455,
0,
-0.07324902138845422
],
[
-3.284893989965529e-16,
5.364639,
3.284893989965529e-16
],
[
0,
0,
13.558377494297046
]
] |
[
19,
19,
19,
19,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.413288
| 2.9047
| 0.013401
| 14
| 14
|
[
"K",
"N",
"O"
] |
mp-1223952
|
mp-1223952
|
Ho2NiSb4
|
# generated using pymatgen
data_Ho2NiSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31113100
_cell_length_b 4.31113100
_cell_length_c 9.21953600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2NiSb4
_chemical_formula_sum 'Ho2 Ni1 Sb4'
_cell_volume 171.35291777
_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
Ho Ho0 1 0.50000000 0.00000000 0.23629600 1
Ho Ho1 1 0.00000000 0.50000000 0.76370400 1
Ni Ni2 1 0.50000000 0.50000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
Sb Sb4 1 0.00000000 0.00000000 0.50000000 1
Sb Sb5 1 0.50000000 0.00000000 0.86897100 1
Sb Sb6 1 0.00000000 0.50000000 0.13102900 1
|
# generated using pymatgen
data_Ho2NiSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31113100
_cell_length_b 4.31113100
_cell_length_c 9.21953600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2NiSb4
_chemical_formula_sum 'Ho2 Ni1 Sb4'
_cell_volume 171.35291777
_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
Ho Ho0 1 0.50000000 0.00000000 0.23629600 1.0
Ho Ho1 1 0.00000000 0.50000000 0.76370400 1.0
Ni Ni2 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb4 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb5 1 0.50000000 0.00000000 0.86897100 1.0
Sb Sb6 1 0.00000000 0.50000000 0.13102900 1.0
|
[
[
2.1555655,
0,
2.178539478656
],
[
-1.319903194963732e-16,
2.1555655,
7.040996521344001
],
[
2.1555655,
2.1555655,
2.639806389927464e-16
],
[
2.1555655,
2.1555655,
4.609768
],
[
0,
0,
4.609768
],
[
2.1555655,
0,
8.011509417456
],
[
-1.319903194963732e-16,
2.1555655,
1.2080265825440002
]
] |
[
[
4.311131,
0,
2.639806389927464e-16
],
[
-2.639806389927464e-16,
4.311131,
2.639806389927464e-16
],
[
0,
0,
9.219536
]
] |
[
67,
67,
28,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.826103
| 0
| 0.000133
| 115
| 115
|
[
"Ho",
"Ni",
"Sb"
] |
mp-630019
|
mp-630019
|
GdAl2Ni
|
# generated using pymatgen
data_GdAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11439329
_cell_length_b 5.47991388
_cell_length_c 6.85642871
_cell_angle_alpha 89.69759216
_cell_angle_beta 89.98815815
_cell_angle_gamma 111.95985594
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAl2Ni
_chemical_formula_sum 'Gd2 Al4 Ni2'
_cell_volume 143.37021199
_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
Gd Gd0 1 0.06670600 0.13109800 0.74814700 1
Gd Gd1 1 0.94149600 0.87848200 0.24898400 1
Al Al2 1 0.65896200 0.31609300 0.44296900 1
Al Al3 1 0.34696400 0.69120400 0.94318700 1
Al Al4 1 0.34765700 0.69413500 0.55392100 1
Al Al5 1 0.66184300 0.32057600 0.05450200 1
Ni Ni6 1 0.79100400 0.57816600 0.74703200 1
Ni Ni7 1 0.21771600 0.43257300 0.24914600 1
|
# generated using pymatgen
data_GdAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11439329
_cell_length_b 10.16466186
_cell_length_c 6.85642871
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdAl2Ni
_chemical_formula_sum 'Gd4 Al8 Ni4'
_cell_volume 286.74556123
_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
Gd Gd0 1 0.50000000 0.06260500 0.25000000 1.0
Gd Gd1 1 0.00000000 0.43739500 0.75000000 1.0
Gd Gd2 1 0.00000000 0.56260500 0.25000000 1.0
Gd Gd3 1 0.50000000 0.93739500 0.75000000 1.0
Al Al4 1 0.00000000 0.15510250 0.94440350 1.0
Al Al5 1 0.50000000 0.34489750 0.44440350 1.0
Al Al6 1 0.50000000 0.34489750 0.05559650 1.0
Al Al7 1 0.00000000 0.15510250 0.55559650 1.0
Al Al8 1 0.50000000 0.65510250 0.94440350 1.0
Al Al9 1 0.00000000 0.84489750 0.44440350 1.0
Al Al10 1 0.00000000 0.84489750 0.05559650 1.0
Al Al11 1 0.50000000 0.65510250 0.55559650 1.0
Ni Ni12 1 0.00000000 0.28613900 0.25000000 1.0
Ni Ni13 1 0.50000000 0.21386100 0.75000000 1.0
Ni Ni14 1 0.50000000 0.78613900 0.25000000 1.0
Ni Ni15 1 0.00000000 0.71386100 0.75000000 1.0
|
[
[
0.005801155169514237,
0.666271498738652,
5.133465031118599
],
[
2.073448928270204,
4.464656354444221,
1.733349920563631
],
[
2.0634728270451475,
1.6064604864360765,
3.0468880564705083
],
[
0.011091352304840634,
3.512864612840404,
6.487181107675052
],
[
0.007936253105314232,
3.5277606582629346,
3.81829189182496
],
[
2.0661395725551146,
1.6292441683293577,
0.38352387611821753
],
[
2.069690477367924,
2.9383783683941136,
5.139366538843652
],
[
0.009315772325354802,
2.198439800941852,
1.7209481984281736
]
] |
[
[
4.114393202124127,
0,
0.0008503598039570962
],
[
-2.0492574850217227,
5.082239994039971,
0.028922919626132654
],
[
0,
0,
6.85642871
]
] |
[
64,
64,
13,
13,
13,
13,
28,
28
] |
[
1,
1,
1
] | -0.62087
| 0
| 0
| 63
| 63
|
[
"Al",
"Gd",
"Ni"
] |
mp-1520595
|
mp-1520595
|
Sr2CuWO6
|
# generated using pymatgen
data_Sr2CuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67369823
_cell_length_b 5.67369823
_cell_length_c 5.67369823
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CuWO6
_chemical_formula_sum 'Sr2 Cu1 W1 O6'
_cell_volume 129.14681505
_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 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Cu Cu2 1 -0.00000000 0.00000000 0.00000000 1
W W3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.74254783 0.25745217 0.25745217 1
O O5 1 0.25745217 0.74254783 0.74254783 1
O O6 1 0.74254783 0.25745217 0.74254783 1
O O7 1 0.25745217 0.74254783 0.25745217 1
O O8 1 0.74254783 0.74254783 0.25745217 1
O O9 1 0.25745217 0.25745217 0.74254783 1
|
# generated using pymatgen
data_Sr2CuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02382099
_cell_length_b 8.02382099
_cell_length_c 8.02382099
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CuWO6
_chemical_formula_sum 'Sr8 Cu4 W4 O24'
_cell_volume 516.58726131
_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 0.75000000 0.25000000 0.75000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu8 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.50000000 0.00000000 1.0
W W12 1 0.00000000 0.50000000 0.00000000 1.0
W W13 1 0.00000000 0.00000000 0.50000000 1.0
W W14 1 0.50000000 0.50000000 0.50000000 1.0
W W15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.25745217 0.00000000 1.0
O O17 1 0.00000000 0.74254783 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.24254783 1.0
O O19 1 0.00000000 0.50000000 0.75745217 1.0
O O20 1 0.74254783 0.00000000 0.00000000 1.0
O O21 1 0.75745217 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.75745217 0.50000000 1.0
O O23 1 0.00000000 0.24254783 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.74254783 1.0
O O25 1 0.00000000 0.00000000 0.25745217 1.0
O O26 1 0.74254783 0.50000000 0.50000000 1.0
O O27 1 0.75745217 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.25745217 0.50000000 1.0
O O29 1 0.50000000 0.74254783 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.74254783 1.0
O O31 1 0.50000000 0.50000000 0.25745217 1.0
O O32 1 0.24254783 0.00000000 0.50000000 1.0
O O33 1 0.25745217 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.75745217 0.00000000 1.0
O O35 1 0.50000000 0.24254783 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.24254783 1.0
O O37 1 0.50000000 0.00000000 0.75745217 1.0
O O38 1 0.24254783 0.50000000 0.00000000 1.0
O O39 1 0.25745217 0.00000000 0.00000000 1.0
|
[
[
4.913566800586805,
3.4744164045080184,
8.510547345
],
[
1.6378556001956022,
1.158138801502674,
2.8368491150000015
],
[
0,
0,
0
],
[
3.2757112003912034,
2.3162776030053456,
5.673698230000001
],
[
2.4811945570296223,
3.4398938155784418,
4.297555036238661
],
[
4.070227843752785,
1.1926613904322505,
7.049841423761343
],
[
4.070227843752785,
1.1926613904322505,
4.297555036238661
],
[
2.4811945570296223,
3.4398938155784418,
7.049841423761343
],
[
4.864744487114367,
3.4398938155784418,
5.673698230000001
],
[
1.6866779136680399,
1.1926613904322498,
5.67369823
]
] |
[
[
4.913566800586805,
0,
2.8368491150000006
],
[
1.637855600195602,
4.632555206010691,
2.8368491150000006
],
[
0,
0,
5.67369823
]
] |
[
38,
38,
29,
74,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.441848
| 0
| 0.07158
| 225
| 225
|
[
"Cu",
"O",
"Sr",
"W"
] |
mp-33882
|
mp-33882
|
ErAgSe2
|
# generated using pymatgen
data_ErAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26442252
_cell_length_b 7.26442252
_cell_length_c 7.26442252
_cell_angle_alpha 133.86482681
_cell_angle_beta 133.86482681
_cell_angle_gamma 67.29921264
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAgSe2
_chemical_formula_sum 'Er2 Ag2 Se4'
_cell_volume 195.96703836
_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
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Er Er1 1 0.75000000 0.25000000 0.50000000 1
Ag Ag2 1 0.50000000 0.50000000 0.00000000 1
Ag Ag3 1 0.25000000 0.75000000 0.50000000 1
Se Se4 1 0.23632300 0.23632300 0.00000000 1
Se Se5 1 0.76367700 0.76367700 0.00000000 1
Se Se6 1 0.51367700 0.01367700 0.50000000 1
Se Se7 1 0.98632300 0.48632300 0.50000000 1
|
# generated using pymatgen
data_ErAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69264400
_cell_length_b 5.69264400
_cell_length_c 12.09441800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErAgSe2
_chemical_formula_sum 'Er4 Ag4 Se8'
_cell_volume 391.93407671
_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
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.50000000 0.00000000 0.75000000 1.0
Er Er2 1 0.50000000 0.50000000 0.50000000 1.0
Er Er3 1 0.00000000 0.50000000 0.25000000 1.0
Ag Ag4 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag5 1 0.00000000 0.50000000 0.75000000 1.0
Ag Ag6 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag7 1 0.50000000 0.00000000 0.25000000 1.0
Se Se8 1 0.00000000 0.00000000 0.76367700 1.0
Se Se9 1 0.50000000 0.50000000 0.73632300 1.0
Se Se10 1 0.50000000 0.00000000 0.98632300 1.0
Se Se11 1 0.50000000 0.00000000 0.51367700 1.0
Se Se12 1 0.50000000 0.50000000 0.26367700 1.0
Se Se13 1 0.00000000 0.00000000 0.23632300 1.0
Se Se14 1 0.00000000 0.50000000 0.48632300 1.0
Se Se15 1 0.00000000 0.50000000 0.01367700 1.0
|
[
[
0,
0,
0
],
[
3.6906376678175734,
1.2876553836849542,
1.4017383193528792
],
[
2.1437963457578526,
2.5753107673699085,
-2.230472940392996
],
[
0.5969550236981322,
3.862966151054863,
1.4017383198611277
],
[
1.013256767637066,
1.217210332954318,
2.3792761330029317
],
[
3.2743359238786405,
3.9334112017854994,
0.4242005062110757
],
[
2.677380900180508,
0.07044505073063664,
-0.9775378136500525
],
[
4.7038944354546395,
2.5048657166392716,
3.7810144523558105
]
] |
[
[
5.237478989877294,
0,
-2.2304729409012447
],
[
-0.9498862983615881,
5.150621534739817,
-2.2304729398847485
],
[
0,
0,
7.26442252
]
] |
[
68,
68,
47,
47,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.395306
| 0.707
| 0.039744
| 141
| 141
|
[
"Ag",
"Er",
"Se"
] |
mp-1221534
|
mp-1221534
|
MnZn3S4
|
# generated using pymatgen
data_MnZn3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88063346
_cell_length_b 3.88063346
_cell_length_c 12.73254100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999075
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZn3S4
_chemical_formula_sum 'Mn1 Zn3 S4'
_cell_volume 166.05463519
_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 0.24800500 1
Zn Zn1 1 0.00000000 0.00000000 0.74947800 1
Zn Zn2 1 0.33333300 0.66666700 0.99704400 1
Zn Zn3 1 0.33333300 0.66666700 0.50248500 1
S S4 1 0.00000000 0.00000000 0.05880700 1
S S5 1 0.00000000 0.00000000 0.56355400 1
S S6 1 0.33333300 0.66666700 0.31739600 1
S S7 1 0.33333300 0.66666700 0.81123300 1
|
# generated using pymatgen
data_MnZn3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88063346
_cell_length_b 3.88063346
_cell_length_c 12.73254100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZn3S4
_chemical_formula_sum 'Mn1 Zn3 S4'
_cell_volume 166.05461994
_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 0.24800500 1.0
Zn Zn1 1 0.00000000 0.00000000 0.74947800 1.0
Zn Zn2 1 0.33333333 0.66666667 0.99704400 1.0
Zn Zn3 1 0.33333333 0.66666667 0.50248500 1.0
S S4 1 0.00000000 0.00000000 0.05880700 1.0
S S5 1 0.00000000 0.00000000 0.56355400 1.0
S S6 1 0.33333333 0.66666667 0.31739600 1.0
S S7 1 0.33333333 0.66666667 0.81123300 1.0
|
[
[
0,
0,
9.574807169295
],
[
0,
0,
3.1897816364019986
],
[
1.9403170012828574,
1.1202423341702195,
0.03763739119599887
],
[
1.9403170012828574,
1.1202423341702195,
6.334630135615001
],
[
0,
0,
11.983778461413
],
[
0,
0,
5.5570665892859985
],
[
1.9403170012828574,
1.1202423341702195,
8.691283416764
],
[
1.9403170012828574,
1.1202423341702195,
2.4034835669469996
]
] |
[
[
3.880634002565714,
0,
1.099294144453571e-15
],
[
-1.9403170012828568,
3.3607270025106586,
2.376202672726559e-16
],
[
0,
0,
12.732541
]
] |
[
25,
30,
30,
30,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.984113
| 0.5482
| 0.001837
| 156
| 156
|
[
"Mn",
"S",
"Zn"
] |
mp-861909
|
mp-861909
|
CdGaRh2
|
# generated using pymatgen
data_CdGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44319314
_cell_length_b 4.44319314
_cell_length_c 4.44319314
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdGaRh2
_chemical_formula_sum 'Cd1 Ga1 Rh2'
_cell_volume 62.02554344
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.50000000 0.50000000 0.50000000 1
Ga Ga1 1 0.00000000 0.00000000 0.00000000 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_CdGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28362400
_cell_length_b 6.28362400
_cell_length_c 6.28362400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdGaRh2
_chemical_formula_sum 'Cd4 Ga4 Rh8'
_cell_volume 248.10217363
_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
Cd Cd0 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd1 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd3 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.50000000 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
|
[
[
2.5652787554404983,
1.8139260036057634,
4.443193139999999
],
[
0,
0,
0
],
[
3.8479181331607477,
2.7208890054086456,
6.664789709999999
],
[
1.2826393777202487,
0.9069630018028807,
2.221596569999999
]
] |
[
[
3.847918133160748,
0,
2.2215965699999995
],
[
1.2826393777202487,
3.6278520072115277,
2.2215965699999995
],
[
0,
0,
4.44319314
]
] |
[
48,
31,
45,
45
] |
[
1,
1,
1
] | -0.366745
| 0
| 0
| 225
| 225
|
[
"Cd",
"Ga",
"Rh"
] |
mp-1220418
|
mp-1220418
|
Nb6RuRh
|
# generated using pymatgen
data_Nb6RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18115900
_cell_length_b 5.18115900
_cell_length_c 5.18115900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6RuRh
_chemical_formula_sum 'Nb6 Ru1 Rh1'
_cell_volume 139.08514913
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.50000000 0.75087600 1
Nb Nb1 1 0.50000000 0.24912400 0.00000000 1
Nb Nb2 1 0.75087600 0.00000000 0.50000000 1
Nb Nb3 1 0.00000000 0.50000000 0.24912400 1
Nb Nb4 1 0.50000000 0.75087600 0.00000000 1
Nb Nb5 1 0.24912400 0.00000000 0.50000000 1
Ru Ru6 1 0.00000000 0.00000000 0.00000000 1
Rh Rh7 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Nb6RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18115900
_cell_length_b 5.18115900
_cell_length_c 5.18115900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6RuRh
_chemical_formula_sum 'Nb6 Ru1 Rh1'
_cell_volume 139.08514913
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.50000000 0.75087600 1.0
Nb Nb1 1 0.50000000 0.24912400 0.00000000 1.0
Nb Nb2 1 0.75087600 0.00000000 0.50000000 1.0
Nb Nb3 1 0.00000000 0.50000000 0.24912400 1.0
Nb Nb4 1 0.50000000 0.75087600 0.00000000 1.0
Nb Nb5 1 0.24912400 0.00000000 0.50000000 1.0
Ru Ru6 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
-1.5862724463058754e-16,
2.5905795,
3.890407945284
],
[
2.5905795,
1.2907510547160002,
2.376629520132885e-16
],
[
3.890407945284,
0,
2.5905795000000005
],
[
-1.5862724463058754e-16,
2.5905795,
1.2907510547160002
],
[
2.5905794999999996,
3.890407945284,
3.9684602650906163e-16
],
[
1.2907510547160002,
0,
2.5905795
],
[
0,
0,
0
],
[
2.5905795,
2.5905795,
2.5905795000000005
]
] |
[
[
5.181159,
0,
3.1725448926117507e-16
],
[
-3.1725448926117507e-16,
5.181159,
3.1725448926117507e-16
],
[
0,
0,
5.181159
]
] |
[
41,
41,
41,
41,
41,
41,
44,
45
] |
[
1,
1,
1
] | -0.219226
| 0
| 0.004779
| 200
| 200
|
[
"Nb",
"Rh",
"Ru"
] |
mp-761324
|
mp-761324
|
LiSiNiO4
|
# generated using pymatgen
data_LiSiNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74185810
_cell_length_b 5.74179422
_cell_length_c 5.74172592
_cell_angle_alpha 56.24501809
_cell_angle_beta 93.62295441
_cell_angle_gamma 120.49923744
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSiNiO4
_chemical_formula_sum 'Li2 Si2 Ni2 O8'
_cell_volume 129.12803765
_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 0.99800900 0.99999900 0.00199000 1
Li Li1 1 0.25199200 0.50000100 0.24800900 1
Si Si2 1 0.62500000 0.24999900 0.12500000 1
Si Si3 1 0.62500000 0.75000000 0.62500000 1
Ni Ni4 1 0.62500000 0.25000000 0.62499900 1
Ni Ni5 1 0.12499700 0.74999900 0.62500300 1
O O6 1 0.83704100 0.21085100 0.37381700 1
O O7 1 0.40694300 0.23288700 0.36017900 1
O O8 1 0.84306700 0.73288800 0.42405500 1
O O9 1 0.84305700 0.26711300 0.88982000 1
O O10 1 0.41296000 0.28914900 0.87618300 1
O O11 1 0.83466100 0.71085000 0.87619600 1
O O12 1 0.41534000 0.78915100 0.37380400 1
O O13 1 0.40693300 0.76711200 0.82594400 1
|
# generated using pymatgen
data_LiSiNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41285362
_cell_length_b 5.69844415
_cell_length_c 8.37274700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSiNiO4
_chemical_formula_sum 'Li4 Si4 Ni4 O16'
_cell_volume 258.25607536
_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 0.75000000 0.87699150 1.0
Li Li1 1 0.00000000 0.25000000 0.12300850 1.0
Li Li2 1 0.50000000 0.25000000 0.37699150 1.0
Li Li3 1 0.50000000 0.75000000 0.62300850 1.0
Si Si4 1 0.75000000 0.75000000 0.25000000 1.0
Si Si5 1 0.25000000 0.75000000 0.25000000 1.0
Si Si6 1 0.25000000 0.25000000 0.75000000 1.0
Si Si7 1 0.75000000 0.25000000 0.75000000 1.0
Ni Ni8 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni9 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni10 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni11 1 0.00000000 0.50000000 0.50000000 1.0
O O12 1 0.00000000 0.96085550 0.24881500 1.0
O O13 1 0.26711750 0.25000000 0.96806300 1.0
O O14 1 0.26711750 0.75000000 0.03193700 1.0
O O15 1 0.73288250 0.75000000 0.03193700 1.0
O O16 1 0.50000000 0.53914450 0.25118500 1.0
O O17 1 0.50000000 0.96085550 0.25118500 1.0
O O18 1 0.00000000 0.53914450 0.24881500 1.0
O O19 1 0.73288250 0.25000000 0.96806300 1.0
O O20 1 0.50000000 0.46085550 0.74881500 1.0
O O21 1 0.76711750 0.75000000 0.46806300 1.0
O O22 1 0.76711750 0.25000000 0.53193700 1.0
O O23 1 0.23288250 0.25000000 0.53193700 1.0
O O24 1 0.00000000 0.03914450 0.75118500 1.0
O O25 1 0.00000000 0.46085550 0.75118500 1.0
O O26 1 0.50000000 0.03914450 0.74881500 1.0
O O27 1 0.23288250 0.75000000 0.46806300 1.0
|
[
[
0.006493884663446364,
0.009369831800046186,
0.01215114053162717
],
[
0.053439484349425,
3.5237445373315652,
0.10014115016198144
],
[
0.029969827132311878,
1.766554829153086,
2.927075333571706
],
[
2.4169060386936327,
1.7665595399785254,
1.6514315972330467
],
[
1.6612146228899574,
4.121967549124453,
-2.6333693685218287
],
[
2.4169173375673565,
1.7665689616294056,
-1.219482052842569
],
[
0.9009024351182376,
2.754268888320439,
1.6857604316427575
],
[
0.8231037835644879,
2.7938304003650782,
-1.5272687075049345
],
[
1.7871858205124829,
0.7393310770209328,
0.2765482860153662
],
[
4.010705031323638,
0.7392839687665341,
-0.9117265608506677
],
[
3.9329096422690264,
0.7788501916366124,
1.6170970209652336
],
[
3.2956031548844855,
2.7654712312166234,
0.4246396421602946
],
[
1.5382074111264723,
0.7676525595658692,
2.8782207245626914
],
[
3.0466229943756415,
2.7937832921106796,
-2.7155435543709676
]
] |
[
[
4.7738754458752535,
0,
-2.551293300907309
],
[
-1.5113763066090704,
4.7108254399427345,
-2.827743105866363
],
[
0,
0,
5.7418581
]
] |
[
3,
3,
14,
14,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.235123
| 0.3386
| 0.058581
| 74
| 74
|
[
"Li",
"Ni",
"O",
"Si"
] |
mp-1183216
|
mp-1183216
|
AlCu3
|
# generated using pymatgen
data_AlCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20728963
_cell_length_b 5.20728963
_cell_length_c 4.23520700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999533
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCu3
_chemical_formula_sum 'Al2 Cu6'
_cell_volume 99.45549012
_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
Al Al0 1 0.33333300 0.66666700 0.75000000 1
Al Al1 1 0.66666700 0.33333300 0.25000000 1
Cu Cu2 1 0.16583400 0.33166800 0.25000000 1
Cu Cu3 1 0.66833200 0.83416600 0.25000000 1
Cu Cu4 1 0.16583400 0.83416600 0.25000000 1
Cu Cu5 1 0.83416600 0.66833200 0.75000000 1
Cu Cu6 1 0.33166800 0.16583400 0.75000000 1
Cu Cu7 1 0.83416600 0.16583400 0.75000000 1
|
# generated using pymatgen
data_AlCu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20728963
_cell_length_b 5.20728963
_cell_length_c 4.23520700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCu3
_chemical_formula_sum 'Al2 Cu6'
_cell_volume 99.45548536
_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
Al Al0 1 0.33333333 0.66666667 0.75000000 1.0
Al Al1 1 0.66666667 0.33333333 0.25000000 1.0
Cu Cu2 1 0.16583400 0.33166800 0.25000000 1.0
Cu Cu3 1 0.66833200 0.83416600 0.25000000 1.0
Cu Cu4 1 0.16583400 0.83416600 0.25000000 1.0
Cu Cu5 1 0.83416600 0.66833200 0.75000000 1.0
Cu Cu6 1 0.33166800 0.16583400 0.75000000 1.0
Cu Cu7 1 0.83416600 0.16583400 0.75000000 1.0
|
[
[
1.058801750000001,
3.006430211105473,
-2.450447290489468e-7
],
[
3.1764052500000006,
1.5032151055527372,
2.6036446924776344
],
[
3.1764052500000015,
3.761792795215512,
-1.3083266188598417
],
[
3.1764052500000006,
1.4957050428853955,
-1.2191024289106136e-7
],
[
3.1764052500000015,
3.761792795215512,
1.308326005635899
],
[
1.0588017499999998,
0.7478525214426972,
3.9119710662927485
],
[
1.058801750000001,
3.0139402737728145,
2.603644569343149
],
[
1.0588017500000002,
0.7478525214426978,
1.2953184417970078
]
] |
[
[
4.235207,
0,
2.593316348138232e-16
],
[
1.7265486902620133e-15,
4.50964531665821,
-2.6036451825670937
],
[
0,
0,
5.20728963
]
] |
[
13,
13,
29,
29,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.182692
| 0
| 0.006748
| 194
| 194
|
[
"Al",
"Cu"
] |
mp-1222300
|
mp-1222300
|
LuTiFe11C
|
# generated using pymatgen
data_LuTiFe11C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80517800
_cell_length_b 6.47968399
_cell_length_c 6.47968399
_cell_angle_alpha 97.65793746
_cell_angle_beta 111.76421331
_cell_angle_gamma 68.23578669
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuTiFe11C
_chemical_formula_sum 'Lu1 Ti1 Fe11 C1'
_cell_volume 174.01203045
_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 0.00759400 0.99240600 0.00759400 1
Ti Ti1 1 0.63430300 0.36569700 0.63430300 1
Fe Fe2 1 0.72398000 0.77602000 0.22398000 1
Fe Fe3 1 0.27821800 0.22178200 0.77821800 1
Fe Fe4 1 0.49800800 0.78189200 0.77790900 1
Fe Fe5 1 0.49800800 0.22209100 0.21810800 1
Fe Fe6 1 0.50016200 0.99765000 0.49917900 1
Fe Fe7 1 0.00136700 0.99765000 0.49917900 1
Fe Fe8 1 0.50016200 0.50082100 0.00235000 1
Fe Fe9 1 0.00136700 0.50082100 0.00235000 1
Fe Fe10 1 0.35563700 0.64436300 0.35563700 1
Fe Fe11 1 0.99984800 0.35792200 0.35761800 1
Fe Fe12 1 0.99984800 0.64238200 0.64207800 1
C C13 1 0.50149800 0.99850200 0.00149800 1
|
# generated using pymatgen
data_LuTiFe11C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80517800
_cell_length_b 8.48957999
_cell_length_c 8.53126799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuTiFe11C
_chemical_formula_sum 'Lu2 Ti2 Fe22 C2'
_cell_volume 348.02406046
_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 0.50000000 0.50759400 0.50000000 1.0
Lu Lu1 1 0.00000000 0.00759400 0.00000000 1.0
Ti Ti2 1 0.50000000 0.13430300 0.50000000 1.0
Ti Ti3 1 0.00000000 0.63430300 0.00000000 1.0
Fe Fe4 1 0.00000000 0.72398000 0.50000000 1.0
Fe Fe5 1 0.00000000 0.27821800 0.50000000 1.0
Fe Fe6 1 0.50000000 0.99800850 0.77990050 1.0
Fe Fe7 1 0.50000000 0.99800850 0.22009950 1.0
Fe Fe8 1 0.74939750 0.75076450 0.74841450 1.0
Fe Fe9 1 0.25060250 0.75076450 0.74841450 1.0
Fe Fe10 1 0.74939750 0.75076450 0.25158550 1.0
Fe Fe11 1 0.25060250 0.75076450 0.25158550 1.0
Fe Fe12 1 0.50000000 0.85563700 0.50000000 1.0
Fe Fe13 1 0.00000000 0.99984800 0.35777000 1.0
Fe Fe14 1 0.00000000 0.99984800 0.64223000 1.0
Fe Fe15 1 0.50000000 0.22398000 0.00000000 1.0
Fe Fe16 1 0.50000000 0.77821800 0.00000000 1.0
Fe Fe17 1 0.00000000 0.49800850 0.27990050 1.0
Fe Fe18 1 0.00000000 0.49800850 0.72009950 1.0
Fe Fe19 1 0.24939750 0.25076450 0.24841450 1.0
Fe Fe20 1 0.75060250 0.25076450 0.24841450 1.0
Fe Fe21 1 0.24939750 0.25076450 0.75158550 1.0
Fe Fe22 1 0.75060250 0.25076450 0.75158550 1.0
Fe Fe23 1 0.00000000 0.35563700 0.00000000 1.0
Fe Fe24 1 0.50000000 0.49984800 0.85777000 1.0
Fe Fe25 1 0.50000000 0.49984800 0.14223000 1.0
C C26 1 0.00000000 0.50149800 0.50000000 1.0
C C27 1 0.50000000 0.00149800 0.00000000 1.0
|
[
[
6.6661866819865265,
5.972025770164029,
2.742164106793325
],
[
0.8119919713592946,
2.200663748578379,
4.445876533567798
],
[
3.954397747236256,
4.669874464848751,
3.054734161488445
],
[
2.7237701888416503,
1.3346229460105228,
6.137105055347806
],
[
4.949661343685575,
4.70521054234365,
7.0415622891487955
],
[
1.7422263942944667,
1.3364824228405505,
2.115899779274035
],
[
2.2195643534244995,
6.003582716755183,
4.1523436964948885
],
[
4.456268285288059,
6.003582716755183,
5.045342062894587
],
[
3.333582842909242,
3.0138027362181594,
1.3620479587264804
],
[
5.570286774772801,
3.0138027362181594,
2.255046325126179
],
[
1.4307407023874652,
3.8775989275963707,
2.8960875124104377
],
[
3.660777949284133,
2.15387594160923,
3.790168751733738
],
[
3.0229454163224294,
3.8656778156213374,
5.387755699286319
],
[
4.448395777769616,
6.008709817917589,
1.8174100494506227
]
] |
[
[
4.46265287030967,
0,
1.7817028289815509
],
[
2.2203954950663904,
6.0177243690223845,
0.9182275721330444
],
[
0,
0,
6.479684732882329
]
] |
[
71,
22,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6
] |
[
1,
1,
1
] | -0.110362
| 0
| 0.042866
| 44
| 44
|
[
"C",
"Fe",
"Lu",
"Ti"
] |
mp-758052
|
mp-758052
|
LiCuF3
|
# generated using pymatgen
data_LiCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53269373
_cell_length_b 5.53269373
_cell_length_c 5.53269293
_cell_angle_alpha 55.25518222
_cell_angle_beta 55.25518222
_cell_angle_gamma 55.25518491
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuF3
_chemical_formula_sum 'Li2 Cu2 F6'
_cell_volume 106.54860377
_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 0.80568800 0.80568800 0.80568800 1
Li Li1 1 0.30568800 0.30568800 0.30568800 1
Cu Cu2 1 0.51055400 0.51055400 0.51055400 1
Cu Cu3 1 0.01055400 0.01055400 0.01055400 1
F F4 1 0.73226400 0.40666600 0.11429300 1
F F5 1 0.61429300 0.90666600 0.23226400 1
F F6 1 0.90666600 0.23226400 0.61429300 1
F F7 1 0.11429300 0.73226400 0.40666600 1
F F8 1 0.40666600 0.11429300 0.73226400 1
F F9 1 0.23226400 0.61429300 0.90666600 1
|
# generated using pymatgen
data_LiCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13127170
_cell_length_b 5.13127170
_cell_length_c 14.01807505
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuF3
_chemical_formula_sum 'Li6 Cu6 F18'
_cell_volume 319.64582333
_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
Li Li0 1 0.66666667 0.33333333 0.13902133 1.0
Li Li1 1 0.00000000 0.00000000 0.30568800 1.0
Li Li2 1 0.33333333 0.66666667 0.47235467 1.0
Li Li3 1 0.66666667 0.33333333 0.63902133 1.0
Li Li4 1 0.00000000 0.00000000 0.80568800 1.0
Li Li5 1 0.33333333 0.66666667 0.97235467 1.0
Cu Cu6 1 0.33333333 0.66666667 0.17722067 1.0
Cu Cu7 1 0.00000000 0.00000000 0.01055400 1.0
Cu Cu8 1 0.00000000 0.00000000 0.51055400 1.0
Cu Cu9 1 0.66666667 0.33333333 0.34388733 1.0
Cu Cu10 1 0.66666667 0.33333333 0.84388733 1.0
Cu Cu11 1 0.33333333 0.66666667 0.67722067 1.0
F F12 1 0.64785633 0.97011467 0.08440767 1.0
F F13 1 0.36321867 0.01881033 0.25107433 1.0
F F14 1 0.65559167 0.63678133 0.25107433 1.0
F F15 1 0.02988533 0.67774167 0.08440767 1.0
F F16 1 0.32225833 0.35214367 0.08440767 1.0
F F17 1 0.98118967 0.34440833 0.25107433 1.0
F F18 1 0.31452300 0.30344800 0.41774100 1.0
F F19 1 0.02988533 0.35214367 0.58440767 1.0
F F20 1 0.32225833 0.97011467 0.58440767 1.0
F F21 1 0.69655200 0.01107500 0.41774100 1.0
F F22 1 0.98892500 0.68547700 0.41774100 1.0
F F23 1 0.64785633 0.67774167 0.58440767 1.0
F F24 1 0.98118967 0.63678133 0.75107433 1.0
F F25 1 0.69655200 0.68547700 0.91774100 1.0
F F26 1 0.98892500 0.30344800 0.91774100 1.0
F F27 1 0.36321867 0.34440833 0.75107433 1.0
F F28 1 0.65559167 0.01881033 0.75107433 1.0
F F29 1 0.31452300 0.01107500 0.91774100 1.0
|
[
[
4.9925231887076515,
3.412942506368457,
7.059453473099552
],
[
1.8942250952101367,
1.2949126322928493,
1.9136204157355892
],
[
3.16369696965506,
2.162737248657596,
5.020883136805921
],
[
0.06539887615754554,
0.04470737458198794,
5.407743009441958
],
[
3.0573087037381756,
3.101914055420202,
6.841756492827696
],
[
5.135713571096749,
2.6021818508710557,
4.98444291122191
],
[
2.5522726071643613,
3.8406913476172706,
4.075410027827697
],
[
3.517651084134787,
0.4841519767954469,
6.146058859358467
],
[
1.1907570753815089,
1.7226614735416628,
5.371302783857946
],
[
3.176028778490876,
0.9838841813445944,
3.3797123943584686
]
] |
[
[
4.546206077849226,
0,
2.379486592363962
],
[
1.650390109145803,
4.2360597481512166,
2.379486592363962
],
[
0,
0,
5.53269293
]
] |
[
3,
3,
29,
29,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.342653
| 0
| 0.011489
| 161
| 161
|
[
"Li",
"Cu",
"F"
] |
mp-1025286
|
mp-1025286
|
Rb2ZnF4
|
# generated using pymatgen
data_Rb2ZnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54148924
_cell_length_b 7.54148924
_cell_length_c 7.54148924
_cell_angle_alpha 147.49589281
_cell_angle_beta 147.49589281
_cell_angle_gamma 46.63008886
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2ZnF4
_chemical_formula_sum 'Rb2 Zn1 F4'
_cell_volume 123.40373459
_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
Rb Rb0 1 0.35480300 0.35480300 0.00000000 1
Rb Rb1 1 0.64519700 0.64519700 0.00000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.14717800 0.14717800 0.00000000 1
F F4 1 0.85282200 0.85282200 0.00000000 1
F F5 1 0.50000000 0.00000000 0.50000000 1
F F6 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Rb2ZnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22117400
_cell_length_b 4.22117400
_cell_length_c 13.85134000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2ZnF4
_chemical_formula_sum 'Rb4 Zn2 F8'
_cell_volume 246.80746936
_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 0.00000000 0.00000000 0.64519700 1.0
Rb Rb1 1 0.50000000 0.50000000 0.85480300 1.0
Rb Rb2 1 0.50000000 0.50000000 0.14519700 1.0
Rb Rb3 1 0.00000000 0.00000000 0.35480300 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.50000000 0.50000000 0.50000000 1.0
F F6 1 0.00000000 0.00000000 0.85282200 1.0
F F7 1 0.50000000 0.50000000 0.64717800 1.0
F F8 1 0.50000000 0.00000000 0.00000000 1.0
F F9 1 0.00000000 0.50000000 0.00000000 1.0
F F10 1 0.50000000 0.50000000 0.35282200 1.0
F F11 1 0.00000000 0.00000000 0.14717800 1.0
F F12 1 0.00000000 0.50000000 0.50000000 1.0
F F13 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
1.3156508367650284,
1.4326363547382335,
4.513191397753859
],
[
2.3924656018361903,
2.6051997253913974,
0.6655934234966364
],
[
0,
0,
0
],
[
0.5457531612004503,
0.594280638601319,
1.8721444957867257
],
[
3.162363277400769,
3.4435554415283116,
3.3066403254637704
],
[
1.6818688660171,
4.037836080129632,
5.769460926141163
],
[
3.880305791884729,
2.018918040064816,
5.769460925734583
]
] |
[
[
4.052495145168239,
0,
-1.181352209781331
],
[
-0.3443787065670195,
4.037836080129632,
-1.1813522089681712
],
[
0,
0,
7.54148924
]
] |
[
37,
37,
30,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.841229
| 4.4961
| 0
| 139
| 139
|
[
"Rb",
"Zn",
"F"
] |
mp-1070267
|
mp-1070267
|
Ba(ZnSi)2
|
# generated using pymatgen
data_Ba(ZnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04851296
_cell_length_b 6.04851296
_cell_length_c 6.04851296
_cell_angle_alpha 136.16835783
_cell_angle_beta 136.16835783
_cell_angle_gamma 63.72015853
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(ZnSi)2
_chemical_formula_sum 'Ba1 Zn2 Si2'
_cell_volume 104.73042143
_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 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.75000000 0.25000000 0.50000000 1
Zn Zn2 1 0.25000000 0.75000000 0.50000000 1
Si Si3 1 0.62095800 0.62095800 0.00000000 1
Si Si4 1 0.37904200 0.37904200 0.00000000 1
|
# generated using pymatgen
data_Ba(ZnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51514200
_cell_length_b 4.51514200
_cell_length_c 10.27448400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(ZnSi)2
_chemical_formula_sum 'Ba2 Zn4 Si4'
_cell_volume 209.46084306
_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 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn2 1 0.50000000 0.00000000 0.75000000 1.0
Zn Zn3 1 0.00000000 0.50000000 0.75000000 1.0
Zn Zn4 1 0.00000000 0.50000000 0.25000000 1.0
Zn Zn5 1 0.50000000 0.00000000 0.25000000 1.0
Si Si6 1 0.50000000 0.50000000 0.87904200 1.0
Si Si7 1 0.00000000 0.00000000 0.62095800 1.0
Si Si8 1 0.00000000 0.00000000 0.37904200 1.0
Si Si9 1 0.50000000 0.50000000 0.12095800 1.0
|
[
[
0,
0,
0
],
[
2.9721337945699444,
1.033403006471413,
1.3390069465752936
],
[
0.5387068791534829,
3.100209019414239,
1.3390069463070224
],
[
2.1800846030739516,
2.5667994563699033,
-0.6297062984879024
],
[
1.3307560706494752,
1.5668125695157495,
3.3077201913702186
]
] |
[
[
4.188847252278175,
0,
-1.6852495332905706
],
[
-0.6780065785547476,
4.133612025885652,
-1.6852495338271134
],
[
0,
0,
6.04851296
]
] |
[
56,
30,
30,
14,
14
] |
[
1,
1,
1
] | -0.26917
| 0
| 0
| 139
| 139
|
[
"Ba",
"Si",
"Zn"
] |
mp-1113500
|
mp-1113500
|
Rb2EuAuCl6
|
# generated using pymatgen
data_Rb2EuAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66215100
_cell_length_b 7.66215176
_cell_length_c 7.66215133
_cell_angle_alpha 59.99999495
_cell_angle_beta 59.99999709
_cell_angle_gamma 59.99999895
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2EuAuCl6
_chemical_formula_sum 'Rb2 Eu1 Au1 Cl6'
_cell_volume 318.08057915
_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
Rb Rb0 1 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Eu Eu2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.25306700 0.74693300 0.25306700 1
Cl Cl5 1 0.74693300 0.74693300 0.25306700 1
Cl Cl6 1 0.74693300 0.25306700 0.74693300 1
Cl Cl7 1 0.74693300 0.25306700 0.25306700 1
Cl Cl8 1 0.25306700 0.74693300 0.74693300 1
Cl Cl9 1 0.25306700 0.25306700 0.74693300 1
|
# generated using pymatgen
data_Rb2EuAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83591813
_cell_length_b 10.83591813
_cell_length_c 10.83591813
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2EuAuCl6
_chemical_formula_sum 'Rb8 Eu4 Au4 Cl24'
_cell_volume 1272.32231768
_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 0.75000000 0.75000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu8 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu9 1 0.00000000 0.50000000 0.50000000 1.0
Eu Eu10 1 0.50000000 0.00000000 0.50000000 1.0
Eu Eu11 1 0.50000000 0.50000000 0.00000000 1.0
Au Au12 1 0.50000000 0.00000000 0.00000000 1.0
Au Au13 1 0.50000000 0.50000000 0.50000000 1.0
Au Au14 1 0.00000000 0.00000000 0.50000000 1.0
Au Au15 1 0.00000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.50000000 0.00000000 0.75306700 1.0
Cl Cl17 1 0.74693300 0.00000000 0.00000000 1.0
Cl Cl18 1 0.50000000 0.00000000 0.24693300 1.0
Cl Cl19 1 0.50000000 0.75306700 0.00000000 1.0
Cl Cl20 1 0.00000000 0.74693300 0.00000000 1.0
Cl Cl21 1 0.25306700 0.00000000 0.00000000 1.0
Cl Cl22 1 0.50000000 0.50000000 0.25306700 1.0
Cl Cl23 1 0.74693300 0.50000000 0.50000000 1.0
Cl Cl24 1 0.50000000 0.50000000 0.74693300 1.0
Cl Cl25 1 0.50000000 0.25306700 0.50000000 1.0
Cl Cl26 1 0.00000000 0.24693300 0.50000000 1.0
Cl Cl27 1 0.25306700 0.50000000 0.50000000 1.0
Cl Cl28 1 0.00000000 0.00000000 0.25306700 1.0
Cl Cl29 1 0.24693300 0.00000000 0.50000000 1.0
Cl Cl30 1 0.00000000 0.00000000 0.74693300 1.0
Cl Cl31 1 0.00000000 0.75306700 0.50000000 1.0
Cl Cl32 1 0.50000000 0.74693300 0.50000000 1.0
Cl Cl33 1 0.75306700 0.00000000 0.50000000 1.0
Cl Cl34 1 0.00000000 0.50000000 0.75306700 1.0
Cl Cl35 1 0.24693300 0.50000000 0.00000000 1.0
Cl Cl36 1 0.00000000 0.50000000 0.24693300 1.0
Cl Cl37 1 0.00000000 0.25306700 0.00000000 1.0
Cl Cl38 1 0.50000000 0.24693300 0.00000000 1.0
Cl Cl39 1 0.75306700 0.50000000 0.00000000 1.0
|
[
[
6.635617435397375,
4.692090002767753,
11.49322755671349
],
[
2.2118724784657915,
1.5640300009225843,
3.8310758522378285
],
[
0,
0,
0
],
[
4.423744956931584,
3.1280600018451676,
7.662151704475659
],
[
3.3313761743677324,
4.672902482716435,
9.554189546130575
],
[
6.6084821838315575,
4.672902482716435,
7.662151924779244
],
[
5.516113739495434,
1.5832175209739014,
5.770113862820743
],
[
3.3313761743677315,
4.672902482716434,
5.7701135527515826
],
[
5.516113739495434,
1.5832175209739014,
9.554189856199734
],
[
2.239007730031609,
1.5832175209739021,
7.662151484172074
]
] |
[
[
6.635617777826017,
0,
3.8310763891980035
],
[
2.211872136037149,
6.256120003690337,
3.8310757613573343
],
[
0,
0,
7.6621512583959825
]
] |
[
37,
37,
63,
79,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.92093
| 0.0002
| 0.062924
| 225
| 225
|
[
"Au",
"Cl",
"Eu",
"Rb"
] |
mp-1516652
|
mp-1516652
|
BaCaEuBiO6
|
# generated using pymatgen
data_BaCaEuBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02730175
_cell_length_b 6.13530116
_cell_length_c 8.62200596
_cell_angle_alpha 90.32065232
_cell_angle_beta 89.68640278
_cell_angle_gamma 89.91183803
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaEuBiO6
_chemical_formula_sum 'Ba2 Ca2 Eu2 Bi2 O12'
_cell_volume 318.82568231
_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 0.99393647 0.03942922 0.25066292 1
Ba Ba1 1 0.00606353 0.96057078 0.74933708 1
Ca Ca2 1 0.51102394 0.54732658 0.25195308 1
Ca Ca3 1 0.48897606 0.45267342 0.74804692 1
Eu Eu4 1 0.50000000 0.00000000 0.00000000 1
Eu Eu5 1 0.00000000 0.50000000 0.50000000 1
Bi Bi6 1 0.00000000 0.50000000 0.00000000 1
Bi Bi7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.19920031 0.21872968 0.95415945 1
O O9 1 0.31462420 0.70817560 0.55841226 1
O O10 1 0.80079969 0.78127032 0.04584055 1
O O11 1 0.68537580 0.29182440 0.44158774 1
O O12 1 0.28886384 0.68934862 0.93562907 1
O O13 1 0.21679257 0.20360769 0.53920401 1
O O14 1 0.71113616 0.31065138 0.06437093 1
O O15 1 0.78320743 0.79639231 0.46079599 1
O O16 1 0.42729223 0.93646261 0.25953993 1
O O17 1 0.11950094 0.48949758 0.23831171 1
O O18 1 0.57270777 0.06353739 0.74046007 1
O O19 1 0.88049906 0.51050242 0.76168829 1
|
# generated using pymatgen
data_BaCaEuBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02730175
_cell_length_b 6.13530116
_cell_length_c 8.62200596
_cell_angle_alpha 90.32065232
_cell_angle_beta 90.31359722
_cell_angle_gamma 90.08816197
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaEuBiO6
_chemical_formula_sum 'Ba2 Ca2 Eu2 Bi2 O12'
_cell_volume 318.82568223
_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 0.99393647 0.96057078 0.74933708 1.0
Ba Ba1 1 0.00606353 0.03942922 0.25066292 1.0
Ca Ca2 1 0.51102394 0.45267342 0.74804692 1.0
Ca Ca3 1 0.48897606 0.54732658 0.25195308 1.0
Eu Eu4 1 0.50000000 0.00000000 0.00000000 1.0
Eu Eu5 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi6 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.19920031 0.78127032 0.04584055 1.0
O O9 1 0.31462420 0.29182440 0.44158774 1.0
O O10 1 0.80079969 0.21872968 0.95415945 1.0
O O11 1 0.68537580 0.70817560 0.55841226 1.0
O O12 1 0.28886384 0.31065138 0.06437093 1.0
O O13 1 0.21679257 0.79639231 0.46079599 1.0
O O14 1 0.71113616 0.68934862 0.93562907 1.0
O O15 1 0.78320743 0.20360769 0.53920401 1.0
O O16 1 0.42729223 0.06353739 0.74046007 1.0
O O17 1 0.11950094 0.51050242 0.76168829 1.0
O O18 1 0.57270777 0.93646261 0.25953993 1.0
O O19 1 0.88049906 0.48949758 0.23831171 1.0
|
[
[
5.991044939124843,
0.24190605297782702,
2.1926524217985905
],
[
0.045795090098755716,
5.893291472558488,
6.428006970505385
],
[
3.085319318998602,
3.3579566792762545,
2.1704063540448177
],
[
2.9515207102249965,
2.777240846260061,
6.450253038259158
],
[
3.0136057350574235,
0,
0.016494545076278337
],
[
0.004814279554376116,
3.067598762768158,
4.29383515107571
],
[
0.004814279554376116,
3.067598762768158,
-0.017167828924290043
],
[
3.0136057350574235,
0,
4.327497525076278
],
[
1.2027284449351516,
1.3419497914973502,
8.225829674221519
],
[
1.9031252976396837,
4.344797188765195,
4.800697324856732
],
[
4.834111584288447,
4.793247734038966,
0.3948297180824567
],
[
4.133714731583915,
1.7904003367711199,
3.8199620674472436
],
[
1.7476808836836266,
4.229289947655873,
8.052859534794118
],
[
1.3086151132178372,
1.2491733958681652,
4.649180973532854
],
[
4.289159145539973,
1.9059075778804415,
0.5677998575098565
],
[
4.728224916005762,
4.88602412966815,
3.9714784187711216
],
[
2.5843974153404727,
5.745383087629279,
2.219696745449991
],
[
0.7249705926401273,
3.0031643415720146,
2.041859989816179
],
[
3.452442613883126,
0.38981443790703585,
6.400962646853984
],
[
5.311869436583472,
3.132033183964301,
6.578799402487798
]
] |
[
[
6.027211470114847,
0,
0.032989090152556674
],
[
0.009628559108752231,
6.135197525536316,
-0.03433565784858009
],
[
0,
0,
8.62200596
]
] |
[
56,
56,
20,
20,
63,
63,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.579866
| 0
| 0.019921
| 2
| 2
|
[
"Ba",
"Bi",
"Ca",
"Eu",
"O"
] |
mp-20491
|
mp-20491
|
LaInCu2
|
# generated using pymatgen
data_LaInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86653514
_cell_length_b 4.86653514
_cell_length_c 4.86653514
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaInCu2
_chemical_formula_sum 'La1 In1 Cu2'
_cell_volume 81.49755763
_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 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.25000000 0.25000000 0.25000000 1
Cu Cu3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LaInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88232000
_cell_length_b 6.88232000
_cell_length_c 6.88232000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaInCu2
_chemical_formula_sum 'La4 In4 Cu8'
_cell_volume 325.99023007
_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
La La0 1 0.00000000 0.50000000 0.00000000 1.0
La La1 1 0.00000000 0.00000000 0.50000000 1.0
La La2 1 0.50000000 0.50000000 0.50000000 1.0
La La3 1 0.50000000 0.00000000 0.00000000 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
Cu Cu8 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu9 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu10 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu11 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu12 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu13 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu14 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.8096953730997734,
1.9867546513873167,
4.866535140000002
],
[
0,
0,
0
],
[
4.214543059649659,
2.9801319770809744,
7.299802710000001
],
[
1.4048476865498867,
0.9933773256936586,
2.433267570000001
]
] |
[
[
4.214543059649659,
0,
2.4332675700000004
],
[
1.4048476865498867,
3.9735093027746324,
2.4332675700000004
],
[
0,
0,
4.86653514
]
] |
[
57,
49,
29,
29
] |
[
1,
1,
1
] | -0.273293
| 0
| 0.03022
| 225
| 225
|
[
"La",
"In",
"Cu"
] |
mp-754027
|
mp-754027
|
NaSmO2
|
# generated using pymatgen
data_NaSmO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34440667
_cell_length_b 6.34440667
_cell_length_c 6.34440667
_cell_angle_alpha 136.33331852
_cell_angle_beta 136.33331852
_cell_angle_gamma 63.46543842
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSmO2
_chemical_formula_sum 'Na2 Sm2 O4'
_cell_volume 120.16669085
_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 0.50000000 0.50000000 0.00000000 1
Na Na1 1 0.25000000 0.75000000 0.50000000 1
Sm Sm2 1 0.00000000 0.00000000 0.00000000 1
Sm Sm3 1 0.75000000 0.25000000 0.50000000 1
O O4 1 0.21988900 0.21988900 0.00000000 1
O O5 1 0.53011100 0.03011100 0.50000000 1
O O6 1 0.96988900 0.46988900 0.50000000 1
O O7 1 0.78011100 0.78011100 0.00000000 1
|
# generated using pymatgen
data_NaSmO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71907200
_cell_length_b 4.71907200
_cell_length_c 10.79197400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSmO2
_chemical_formula_sum 'Na4 Sm4 O8'
_cell_volume 240.33338192
_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
Na Na0 1 0.50000000 0.50000000 0.00000000 1.0
Na Na1 1 0.00000000 0.50000000 0.75000000 1.0
Na Na2 1 0.00000000 0.00000000 0.50000000 1.0
Na Na3 1 0.50000000 0.00000000 0.25000000 1.0
Sm Sm4 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm5 1 0.50000000 0.00000000 0.75000000 1.0
Sm Sm6 1 0.50000000 0.50000000 0.50000000 1.0
Sm Sm7 1 0.00000000 0.50000000 0.25000000 1.0
O O8 1 0.00000000 0.00000000 0.78011100 1.0
O O9 1 0.50000000 0.00000000 0.96988900 1.0
O O10 1 0.50000000 0.00000000 0.53011100 1.0
O O11 1 0.50000000 0.50000000 0.71988900 1.0
O O12 1 0.50000000 0.50000000 0.28011100 1.0
O O13 1 0.00000000 0.50000000 0.46988900 1.0
O O14 1 0.00000000 0.50000000 0.03011100 1.0
O O15 1 0.00000000 0.00000000 0.21988900 1.0
|
[
[
1.8387058518162023,
2.16188394602342,
-1.755060931072934
],
[
0.5677733120565126,
3.24282591903513,
1.4171424038798461
],
[
0,
0,
0
],
[
3.109638391575892,
1.08094197301171,
1.4171424039742848
],
[
0.8086223821000259,
0.9507489980142876,
2.0182932903738666
],
[
2.301016009475866,
0.13019297499742252,
-0.6011508863995818
],
[
3.918260773675917,
2.031690971025998,
3.435435694348152
],
[
2.8687893215323794,
3.373018894032552,
0.8159915174802644
]
] |
[
[
4.380570931335582,
0,
-1.7550609309784952
],
[
-0.7031592277031771,
4.32376789204684,
-1.7550609311673726
],
[
0,
0,
6.344406669999999
]
] |
[
11,
11,
62,
62,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.050105
| 3.6562
| 0
| 141
| 141
|
[
"Na",
"Sm",
"O"
] |
mp-1188482
|
mp-1188482
|
Tm2InAu2
|
# generated using pymatgen
data_Tm2InAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97960100
_cell_length_b 7.97960100
_cell_length_c 7.22091800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2InAu2
_chemical_formula_sum 'Tm8 In4 Au8'
_cell_volume 459.78496466
_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 0.84308600 0.15691400 0.50000000 1
Tm Tm1 1 0.15691400 0.84308600 0.50000000 1
Tm Tm2 1 0.34308600 0.34308600 0.00000000 1
Tm Tm3 1 0.65691400 0.65691400 0.00000000 1
Tm Tm4 1 0.68265500 0.68265500 0.50000000 1
Tm Tm5 1 0.31734500 0.31734500 0.50000000 1
Tm Tm6 1 0.18265500 0.81734500 0.00000000 1
Tm Tm7 1 0.81734500 0.18265500 0.00000000 1
In In8 1 0.50000000 0.00000000 0.25000000 1
In In9 1 0.00000000 0.50000000 0.75000000 1
In In10 1 0.50000000 0.00000000 0.75000000 1
In In11 1 0.00000000 0.50000000 0.25000000 1
Au Au12 1 0.62887400 0.37112600 0.27550400 1
Au Au13 1 0.37112600 0.62887400 0.27550400 1
Au Au14 1 0.12887400 0.12887400 0.77550400 1
Au Au15 1 0.87112600 0.87112600 0.77550400 1
Au Au16 1 0.37112600 0.62887400 0.72449600 1
Au Au17 1 0.62887400 0.37112600 0.72449600 1
Au Au18 1 0.87112600 0.87112600 0.22449600 1
Au Au19 1 0.12887400 0.12887400 0.22449600 1
|
# generated using pymatgen
data_Tm2InAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97960100
_cell_length_b 7.97960100
_cell_length_c 7.22091800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2InAu2
_chemical_formula_sum 'Tm8 In4 Au8'
_cell_volume 459.78496466
_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 0.15691400 0.84308600 0.50000000 1.0
Tm Tm1 1 0.84308600 0.15691400 0.50000000 1.0
Tm Tm2 1 0.34308600 0.34308600 0.00000000 1.0
Tm Tm3 1 0.65691400 0.65691400 0.00000000 1.0
Tm Tm4 1 0.68265500 0.68265500 0.50000000 1.0
Tm Tm5 1 0.31734500 0.31734500 0.50000000 1.0
Tm Tm6 1 0.81734500 0.18265500 0.00000000 1.0
Tm Tm7 1 0.18265500 0.81734500 0.00000000 1.0
In In8 1 0.00000000 0.50000000 0.25000000 1.0
In In9 1 0.50000000 0.00000000 0.75000000 1.0
In In10 1 0.00000000 0.50000000 0.75000000 1.0
In In11 1 0.50000000 0.00000000 0.25000000 1.0
Au Au12 1 0.37112600 0.62887400 0.27550400 1.0
Au Au13 1 0.62887400 0.37112600 0.27550400 1.0
Au Au14 1 0.12887400 0.12887400 0.77550400 1.0
Au Au15 1 0.87112600 0.87112600 0.77550400 1.0
Au Au16 1 0.62887400 0.37112600 0.72449600 1.0
Au Au17 1 0.37112600 0.62887400 0.72449600 1.0
Au Au18 1 0.87112600 0.87112600 0.22449600 1.0
Au Au19 1 0.12887400 0.12887400 0.22449600 1.0
|
[
[
3.6104589999999996,
6.727489888686,
1.2521111113140007
],
[
3.610459,
1.252111111314,
6.727489888686
],
[
7.220918,
2.737689388686,
2.7376893886860003
],
[
7.220918,
5.241911611313999,
5.241911611314
],
[
3.6104589999999996,
5.4473145206549995,
5.447314520655
],
[
3.610459,
2.5322864793449997,
2.532286479345
],
[
7.220918,
1.4575140206550001,
6.5220869793450005
],
[
7.220918,
6.522086979345,
1.4575140206550008
],
[
1.8052294999999998,
3.9898005,
3.548432470231443e-16
],
[
5.415688500000001,
2.977754865740875e-33,
3.9898005000000003
],
[
5.415688500000001,
3.9898005,
5.759200999132821e-16
],
[
1.8052295,
2.977754865740875e-33,
3.9898005
],
[
1.989391792672,
5.018163599274001,
2.9614374007260005
],
[
1.989391792672,
2.961437400726,
5.018163599274001
],
[
5.599850792672,
1.0283630992739998,
1.0283630992740003
],
[
5.599850792672,
6.9512379007259995,
6.951237900726
],
[
5.231526207328001,
2.961437400726,
5.018163599274001
],
[
5.231526207328001,
5.018163599274001,
2.9614374007260005
],
[
1.6210672073279997,
6.9512379007259995,
6.951237900726
],
[
1.6210672073280001,
1.0283630992739998,
1.028363099274
]
] |
[
[
7.220918,
0,
4.421537057802754e-16
],
[
-4.886096411561509e-16,
7.979601,
4.886096411561509e-16
],
[
0,
0,
7.979601
]
] |
[
69,
69,
69,
69,
69,
69,
69,
69,
49,
49,
49,
49,
79,
79,
79,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.80846
| 0
| 0.002346
| 136
| 136
|
[
"Au",
"In",
"Tm"
] |
mp-38162
|
mp-38162
|
Sm5CuSe8
|
# generated using pymatgen
data_Sm5CuSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63009291
_cell_length_b 7.63009291
_cell_length_c 7.63009291
_cell_angle_alpha 110.26834652
_cell_angle_beta 110.26834652
_cell_angle_gamma 107.88846843
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm5CuSe8
_chemical_formula_sum 'Sm5 Cu1 Se8'
_cell_volume 341.75887664
_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
Sm Sm0 1 0.36674000 0.98897200 0.11752400 1
Sm Sm1 1 0.01102800 0.12855200 0.37776800 1
Sm Sm2 1 0.87144800 0.24921600 0.88247600 1
Sm Sm3 1 0.50000000 0.50000000 0.00000000 1
Sm Sm4 1 0.75078400 0.63326000 0.62223200 1
Cu Cu5 1 0.25000000 0.75000000 0.50000000 1
Se Se6 1 0.26946900 0.39830200 0.25977500 1
Se Se7 1 0.13852700 0.00969400 0.74022500 1
Se Se8 1 0.49089600 0.24946500 0.60699600 1
Se Se9 1 0.11610000 0.50910400 0.75856900 1
Se Se10 1 0.75053500 0.35753000 0.24143100 1
Se Se11 1 0.60169800 0.86147300 0.87116700 1
Se Se12 1 0.99030600 0.73053100 0.12883300 1
Se Se13 1 0.64247000 0.88390000 0.39300400 1
|
# generated using pymatgen
data_Sm5CuSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72358600
_cell_length_b 8.72358600
_cell_length_c 8.98172400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm5CuSe8
_chemical_formula_sum 'Sm10 Cu2 Se16'
_cell_volume 683.51775269
_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 0.36987800 0.74764600 0.61909400 1.0
Sm Sm1 1 0.24764600 0.13012200 0.88090600 1.0
Sm Sm2 1 0.13012200 0.75235400 0.11909400 1.0
Sm Sm3 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm4 1 0.25235400 0.36987800 0.38090600 1.0
Sm Sm5 1 0.86987800 0.24764600 0.11909400 1.0
Sm Sm6 1 0.74764600 0.63012200 0.38090600 1.0
Sm Sm7 1 0.63012200 0.25235400 0.61909400 1.0
Sm Sm8 1 0.50000000 0.50000000 0.00000000 1.0
Sm Sm9 1 0.75235400 0.86987800 0.88090600 1.0
Cu Cu10 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu11 1 0.00000000 0.50000000 0.75000000 1.0
Se Se12 1 0.19430400 0.06547100 0.20399800 1.0
Se Se13 1 0.30569600 0.43452900 0.70399800 1.0
Se Se14 1 0.18278250 0.42421350 0.06668250 1.0
Se Se15 1 0.57578650 0.18278250 0.93331750 1.0
Se Se16 1 0.92421350 0.31721750 0.43331750 1.0
Se Se17 1 0.56547100 0.30569600 0.29600200 1.0
Se Se18 1 0.93452900 0.19430400 0.79600200 1.0
Se Se19 1 0.31721750 0.07578650 0.56668250 1.0
Se Se20 1 0.69430400 0.56547100 0.70399800 1.0
Se Se21 1 0.80569600 0.93452900 0.20399800 1.0
Se Se22 1 0.68278250 0.92421350 0.56668250 1.0
Se Se23 1 0.07578650 0.68278250 0.43331750 1.0
Se Se24 1 0.42421350 0.81721750 0.93331750 1.0
Se Se25 1 0.06547100 0.80569600 0.79600200 1.0
Se Se26 1 0.43452900 0.69430400 0.29600200 1.0
Se Se27 1 0.81721750 0.57578650 0.06668250 1.0
|
[
[
3.1067687692705017,
5.453326982121108,
-2.473428093274045
],
[
1.6884597925281895,
4.698238615436392,
1.4275395606745753
],
[
-0.5095654979979933,
2.2949770237846607,
6.3757812490657715
],
[
-1.8415772831143529,
3.128888345673584,
2.6431973672616316
],
[
2.663309918386084,
0.069010761352177,
-0.04349798293610366
],
[
2.6580318871038715,
1.564444172836792,
3.815046454751734
],
[
4.788048499060285,
0.8668710317222492,
-2.2072601280335125
],
[
0.8668802278587636,
1.6862768272406297,
1.7208906663819021
],
[
0.4466689350814227,
4.020427533113123,
4.199698561730207
],
[
-1.0362599742541312,
4.696680429040247,
0.3308174543785553
],
[
5.001954057227179,
0.7265216160887148,
1.6073622223150235
],
[
-2.725309695525708,
6.197113804101249,
2.9125099917911554
],
[
4.019353950793438,
3.7652917196302087,
2.8602542033906517
],
[
2.536613647286877,
3.071917546675559,
-0.8514735311025028
]
] |
[
[
7.157641057322096,
0,
-2.6431973677581633
],
[
-3.683154566228706,
6.257776691347168,
-2.3436981754767374
],
[
0,
0,
7.63009291
]
] |
[
62,
62,
62,
62,
62,
29,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.895235
| 1.0113
| 0.075616
| 82
| 82
|
[
"Cu",
"Se",
"Sm"
] |
mp-976891
|
mp-976891
|
MgPb5
|
# generated using pymatgen
data_MgPb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.14640357
_cell_length_b 9.14640357
_cell_length_c 5.77074700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.73789080
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPb5
_chemical_formula_sum 'Mg1 Pb5'
_cell_volume 182.89145603
_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 0.77769100 0.22230900 0.00000000 1
Pb Pb1 1 0.00049600 0.99950400 0.50000000 1
Pb Pb2 1 0.33065000 0.66935000 0.50000000 1
Pb Pb3 1 0.66821400 0.33178600 0.50000000 1
Pb Pb4 1 0.43810100 0.56189900 0.00000000 1
Pb Pb5 1 0.11817200 0.88182800 0.00000000 1
|
# generated using pymatgen
data_MgPb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53149600
_cell_length_b 17.94868600
_cell_length_c 5.77074700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPb5
_chemical_formula_sum 'Mg2 Pb10'
_cell_volume 365.78291203
_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 0.50000000 0.72230900 0.00000000 1.0
Mg Mg1 1 0.00000000 0.22230900 0.00000000 1.0
Pb Pb2 1 0.00000000 0.99950400 0.50000000 1.0
Pb Pb3 1 0.00000000 0.66935000 0.50000000 1.0
Pb Pb4 1 0.50000000 0.83178600 0.50000000 1.0
Pb Pb5 1 0.00000000 0.56189900 0.00000000 1.0
Pb Pb6 1 0.00000000 0.88182800 0.00000000 1.0
Pb Pb7 1 0.50000000 0.49950400 0.50000000 1.0
Pb Pb8 1 0.50000000 0.16935000 0.50000000 1.0
Pb Pb9 1 0.00000000 0.33178600 0.50000000 1.0
Pb Pb10 1 0.50000000 0.06189900 0.00000000 1.0
Pb Pb11 1 0.50000000 0.38182800 0.00000000 1.0
|
[
[
2.6947476132032526,
5.770747,
4.54954249760484
],
[
0.0017186708038915363,
2.8853734999999996,
0.008735075048485941
],
[
1.145722784892271,
2.8853734999999996,
5.823089848350489
],
[
2.315403009175878,
2.8853734999999996,
2.621538846227653
],
[
1.5180471730956877,
5.770747,
7.715413535920756
],
[
0.40947331902703693,
5.770747,
2.0811316303017513
]
] |
[
[
3.465062104618996,
0,
-0.6817687357946806
],
[
9.2800689562535e-16,
5.770747,
3.5335634211195957e-16
],
[
0,
0,
9.14640357
]
] |
[
12,
82,
82,
82,
82,
82
] |
[
1,
1,
1
] | 0.045772
| 0
| 0.059879
| 38
| 38
|
[
"Mg",
"Pb"
] |
mp-1223277
|
mp-1223277
|
La4Mn3Sb8
|
# generated using pymatgen
data_La4Mn3Sb8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42204900
_cell_length_b 4.42204900
_cell_length_c 21.22191100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Mn3Sb8
_chemical_formula_sum 'La4 Mn3 Sb8'
_cell_volume 414.98422703
_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 0.50000000 0.00000000 0.36378900 1
La La1 1 0.50000000 0.00000000 0.88118400 1
La La2 1 0.00000000 0.50000000 0.11881600 1
La La3 1 0.00000000 0.50000000 0.63621100 1
Mn Mn4 1 0.50000000 0.50000000 0.50000000 1
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1
Mn Mn6 1 0.00000000 0.00000000 0.50000000 1
Sb Sb7 1 0.50000000 0.50000000 0.24063200 1
Sb Sb8 1 0.50000000 0.50000000 0.75936800 1
Sb Sb9 1 0.00000000 0.00000000 0.23997100 1
Sb Sb10 1 0.00000000 0.00000000 0.76002900 1
Sb Sb11 1 0.50000000 0.00000000 0.06751400 1
Sb Sb12 1 0.50000000 0.00000000 0.58071800 1
Sb Sb13 1 0.00000000 0.50000000 0.41928200 1
Sb Sb14 1 0.00000000 0.50000000 0.93248600 1
|
# generated using pymatgen
data_La4Mn3Sb8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42204900
_cell_length_b 4.42204900
_cell_length_c 21.22191100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Mn3Sb8
_chemical_formula_sum 'La4 Mn3 Sb8'
_cell_volume 414.98422703
_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 0.50000000 0.00000000 0.36378900 1.0
La La1 1 0.50000000 0.00000000 0.88118400 1.0
La La2 1 0.00000000 0.50000000 0.11881600 1.0
La La3 1 0.00000000 0.50000000 0.63621100 1.0
Mn Mn4 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn6 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb7 1 0.50000000 0.50000000 0.24063200 1.0
Sb Sb8 1 0.50000000 0.50000000 0.75936800 1.0
Sb Sb9 1 0.00000000 0.00000000 0.23997100 1.0
Sb Sb10 1 0.00000000 0.00000000 0.76002900 1.0
Sb Sb11 1 0.50000000 0.00000000 0.06751400 1.0
Sb Sb12 1 0.50000000 0.00000000 0.58071800 1.0
Sb Sb13 1 0.00000000 0.50000000 0.41928200 1.0
Sb Sb14 1 0.00000000 0.50000000 0.93248600 1.0
|
[
[
2.2110245,
0,
7.720297780778999
],
[
2.2110245,
0,
18.700408422623997
],
[
-1.3538620383806886e-16,
2.2110245,
2.5215025773760003
],
[
-1.3538620383806886e-16,
2.2110245,
13.501613219221
],
[
2.2110245,
2.2110245,
10.6109555
],
[
0,
0,
0
],
[
0,
0,
10.6109555
],
[
2.2110245,
2.2110245,
5.106670887752
],
[
2.2110245,
2.2110245,
16.115240112248
],
[
0,
0,
5.092643204580999
],
[
0,
0,
16.129267795418997
],
[
2.2110245,
0,
1.4327760992540002
],
[
2.2110245,
0,
12.323945712097998
],
[
-1.3538620383806886e-16,
2.2110245,
8.897965287902
],
[
-1.3538620383806886e-16,
2.2110245,
19.789134900746
]
] |
[
[
4.422049,
0,
2.707724076761377e-16
],
[
-2.707724076761377e-16,
4.422049,
2.707724076761377e-16
],
[
0,
0,
21.221911
]
] |
[
57,
57,
57,
57,
25,
25,
25,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.756447
| 0
| 0.04683
| 115
| 115
|
[
"La",
"Mn",
"Sb"
] |
mp-1220078
|
mp-1220078
|
Ni2As3Pd4
|
# generated using pymatgen
data_Ni2As3Pd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72149400
_cell_length_b 6.33057748
_cell_length_c 6.66316009
_cell_angle_alpha 121.75911825
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni2As3Pd4
_chemical_formula_sum 'Ni2 As3 Pd4'
_cell_volume 133.47409181
_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 0.25471600 0.99512000 1
Ni Ni1 1 0.00000000 0.74542700 0.74025300 1
As As2 1 0.50000000 0.99998000 0.98159300 1
As As3 1 0.00000000 0.34275700 0.68442900 1
As As4 1 0.00000000 0.65718600 0.34163700 1
Pd Pd5 1 0.00000000 0.99996300 0.25596600 1
Pd Pd6 1 0.50000000 0.59303900 0.99544500 1
Pd Pd7 1 0.50000000 0.40691500 0.40246000 1
Pd Pd8 1 0.50000000 0.99991800 0.60309600 1
|
# generated using pymatgen
data_Ni2As3Pd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66316009
_cell_length_b 10.76538091
_cell_length_c 3.72149400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni2As3Pd4
_chemical_formula_sum 'Ni4 As6 Pd8'
_cell_volume 266.94818484
_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 0.13216250 0.87256650 0.00000000 1.0
Ni Ni1 1 0.13216250 0.12743350 0.00000000 1.0
Ni Ni2 1 0.63216250 0.37256650 0.00000000 1.0
Ni Ni3 1 0.63216250 0.62743350 0.00000000 1.0
As As4 1 0.01832150 0.00000000 0.50000000 1.0
As As5 1 0.48687400 0.82854600 0.00000000 1.0
As As6 1 0.48687400 0.17145400 0.00000000 1.0
As As7 1 0.51832150 0.50000000 0.50000000 1.0
As As8 1 0.98687400 0.32854600 0.00000000 1.0
As As9 1 0.98687400 0.67145400 0.00000000 1.0
Pd Pd10 1 0.74394000 0.00000000 0.00000000 1.0
Pd Pd11 1 0.30099900 0.70340500 0.50000000 1.0
Pd Pd12 1 0.30099900 0.29659500 0.50000000 1.0
Pd Pd13 1 0.39678750 0.00000000 0.50000000 1.0
Pd Pd14 1 0.24394000 0.50000000 0.00000000 1.0
Pd Pd15 1 0.80099900 0.20340500 0.50000000 1.0
Pd Pd16 1 0.80099900 0.79659500 0.50000000 1.0
Pd Pd17 1 0.89678750 0.50000000 0.50000000 1.0
|
[
[
-3.4521736533193546e-16,
5.637827422115326,
1.877535020815882
],
[
3.7214939999999994,
4.193884820627801,
4.207771878790849
],
[
1.8607469999999995,
5.5611905426043595,
3.442719797413928
],
[
3.7214939999999994,
3.8776153475871964,
0.23054493110437926
],
[
-1.1851738990263125e-16,
1.9355358620158514,
3.368382547726324
],
[
3.721494,
1.4501689584463897,
0.8979452046652133
],
[
1.8607469999999993,
5.639668701470769,
-0.263105120433276
],
[
1.8607469999999995,
2.2801270442806234,
5.166057845045747
],
[
1.8607469999999997,
3.416825274306681,
2.1156668111593495
]
] |
[
[
3.721494,
0,
2.27875785757304e-16
],
[
-3.469102875351067e-16,
5.665474939821656,
-2.823428197288807
],
[
0,
0,
6.33057748
]
] |
[
28,
28,
33,
33,
33,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.329345
| 0
| 0.014423
| 38
| 38
|
[
"As",
"Ni",
"Pd"
] |
mp-7348
|
mp-7348
|
Sr(BRh)2
|
# generated using pymatgen
data_Sr(BRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15466448
_cell_length_b 6.16374610
_cell_length_c 5.62313119
_cell_angle_alpha 74.58796794
_cell_angle_beta 56.15224177
_cell_angle_gamma 49.25979029
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(BRh)2
_chemical_formula_sum 'Sr2 B4 Rh4'
_cell_volume 154.14960981
_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
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
B B2 1 0.32836300 0.67163700 0.32836300 1
B B3 1 0.57836300 0.92163700 0.57836300 1
B B4 1 0.67163700 0.32836300 0.67163700 1
B B5 1 0.92163700 0.57836300 0.92163700 1
Rh Rh6 1 0.63071900 0.63071900 0.36928100 1
Rh Rh7 1 0.88071900 0.88071900 0.61928100 1
Rh Rh8 1 0.61928100 0.61928100 0.88071900 1
Rh Rh9 1 0.36928100 0.36928100 0.63071900 1
|
# generated using pymatgen
data_Sr(BRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06995000
_cell_length_b 9.46753000
_cell_length_c 10.72952800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(BRh)2
_chemical_formula_sum 'Sr8 B16 Rh16'
_cell_volume 616.59843923
_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 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr3 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr4 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr5 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.50000000 0.50000000 0.00000000 1.0
Sr Sr7 1 0.75000000 0.75000000 0.25000000 1.0
B B8 1 0.50000000 0.17163700 0.00000000 1.0
B B9 1 0.25000000 0.92163700 0.25000000 1.0
B B10 1 0.50000000 0.82836300 0.00000000 1.0
B B11 1 0.25000000 0.57836300 0.25000000 1.0
B B12 1 0.50000000 0.67163700 0.50000000 1.0
B B13 1 0.25000000 0.42163700 0.75000000 1.0
B B14 1 0.50000000 0.32836300 0.50000000 1.0
B B15 1 0.25000000 0.07836300 0.75000000 1.0
B B16 1 0.00000000 0.17163700 0.50000000 1.0
B B17 1 0.75000000 0.92163700 0.75000000 1.0
B B18 1 0.00000000 0.82836300 0.50000000 1.0
B B19 1 0.75000000 0.57836300 0.75000000 1.0
B B20 1 0.00000000 0.67163700 0.00000000 1.0
B B21 1 0.75000000 0.42163700 0.25000000 1.0
B B22 1 0.00000000 0.32836300 0.00000000 1.0
B B23 1 0.75000000 0.07836300 0.25000000 1.0
Rh Rh24 1 0.50000000 0.00000000 0.13071900 1.0
Rh Rh25 1 0.25000000 0.75000000 0.38071900 1.0
Rh Rh26 1 0.25000000 0.75000000 0.11928100 1.0
Rh Rh27 1 0.00000000 0.00000000 0.36928100 1.0
Rh Rh28 1 0.50000000 0.50000000 0.63071900 1.0
Rh Rh29 1 0.25000000 0.25000000 0.88071900 1.0
Rh Rh30 1 0.25000000 0.25000000 0.61928100 1.0
Rh Rh31 1 0.00000000 0.50000000 0.86928100 1.0
Rh Rh32 1 0.00000000 0.00000000 0.63071900 1.0
Rh Rh33 1 0.75000000 0.75000000 0.88071900 1.0
Rh Rh34 1 0.75000000 0.75000000 0.61928100 1.0
Rh Rh35 1 0.50000000 0.00000000 0.86928100 1.0
Rh Rh36 1 0.00000000 0.50000000 0.13071900 1.0
Rh Rh37 1 0.75000000 0.25000000 0.38071900 1.0
Rh Rh38 1 0.75000000 0.25000000 0.11928100 1.0
Rh Rh39 1 0.50000000 0.50000000 0.36928100 1.0
|
[
[
0,
0,
0
],
[
-0.7796478592251536,
3.4600777340313416,
1.5874777425888478
],
[
-0.13178759858790468,
3.098554972068811,
-1.4943953071459843
],
[
1.9350687642276088,
1.9451957273916969,
1.5874777436999736
],
[
2.7062046057686264,
1.5148820066396445,
-1.4943953059844024
],
[
4.773060968584142,
0.36152276196252847,
1.5874777448615562
],
[
1.623733720352018,
2.9097823577740187,
-0.27364957383118454
],
[
3.6905900831675313,
1.7564231130969037,
2.808223477014774
],
[
3.0175396496442173,
0.5502953762573237,
0.36673201154675533
],
[
0.950683286828704,
1.7036546209344372,
3.448605060700797
]
] |
[
[
5.420921229221389,
0,
-1.494395304873277
],
[
-2.8465042220406676,
4.613436978708456,
-1.4943953082571102
],
[
0,
0,
6.163746099999999
]
] |
[
38,
38,
5,
5,
5,
5,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.550066
| 0
| 0
| 70
| 70
|
[
"B",
"Rh",
"Sr"
] |
mp-1189633
|
mp-1189633
|
Sb2S3
|
# generated using pymatgen
data_Sb2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87740200
_cell_length_b 11.21426500
_cell_length_c 12.20111400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb2S3
_chemical_formula_sum 'Sb8 S12'
_cell_volume 530.53144437
_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
Sb Sb0 1 0.50000000 0.17430100 0.28522300 1
Sb Sb1 1 0.00000000 0.67430100 0.71477700 1
Sb Sb2 1 0.00000000 0.46633400 0.39557700 1
Sb Sb3 1 0.50000000 0.96633400 0.60442300 1
Sb Sb4 1 0.00000000 0.83063900 0.21932500 1
Sb Sb5 1 0.50000000 0.33063900 0.78067500 1
Sb Sb6 1 0.50000000 0.53230700 0.11487900 1
Sb Sb7 1 0.00000000 0.03230700 0.88512100 1
S S8 1 0.00000000 0.05583500 0.37211300 1
S S9 1 0.50000000 0.55583500 0.62788700 1
S S10 1 0.50000000 0.30983400 0.45253200 1
S S11 1 0.00000000 0.80983400 0.54746800 1
S S12 1 0.00000000 0.37267100 0.21041900 1
S S13 1 0.50000000 0.87267100 0.78958100 1
S S14 1 0.50000000 0.94082700 0.12601300 1
S S15 1 0.00000000 0.44082700 0.87398700 1
S S16 1 0.00000000 0.68535200 0.05674800 1
S S17 1 0.50000000 0.18535200 0.94325200 1
S S18 1 0.50000000 0.62294000 0.30071600 1
S S19 1 0.00000000 0.12294000 0.69928400 1
|
# generated using pymatgen
data_Sb2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87740200
_cell_length_b 11.21426500
_cell_length_c 12.20111400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb2S3
_chemical_formula_sum 'Sb8 S12'
_cell_volume 530.53144437
_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
Sb Sb0 1 0.50000000 0.17430100 0.71477700 1.0
Sb Sb1 1 0.00000000 0.67430100 0.28522300 1.0
Sb Sb2 1 0.00000000 0.46633400 0.60442300 1.0
Sb Sb3 1 0.50000000 0.96633400 0.39557700 1.0
Sb Sb4 1 0.00000000 0.83063900 0.78067500 1.0
Sb Sb5 1 0.50000000 0.33063900 0.21932500 1.0
Sb Sb6 1 0.50000000 0.53230700 0.88512100 1.0
Sb Sb7 1 0.00000000 0.03230700 0.11487900 1.0
S S8 1 0.00000000 0.05583500 0.62788700 1.0
S S9 1 0.50000000 0.55583500 0.37211300 1.0
S S10 1 0.50000000 0.30983400 0.54746800 1.0
S S11 1 0.00000000 0.80983400 0.45253200 1.0
S S12 1 0.00000000 0.37267100 0.78958100 1.0
S S13 1 0.50000000 0.87267100 0.21041900 1.0
S S14 1 0.50000000 0.94082700 0.87398700 1.0
S S15 1 0.00000000 0.44082700 0.12601300 1.0
S S16 1 0.00000000 0.68535200 0.94325200 1.0
S S17 1 0.50000000 0.18535200 0.05674800 1.0
S S18 1 0.50000000 0.62294000 0.69928400 1.0
S S19 1 0.00000000 0.12294000 0.30071600 1.0
|
[
[
1.9387009999999998,
1.954657603765,
3.4800383384220006
],
[
-4.630261023199969e-16,
7.561790103765,
8.721075661578
],
[
-3.2022021975244506e-16,
5.22959305451,
4.826480072778001
],
[
1.9387009999999993,
10.83672555451,
7.374633927222002
],
[
-5.703796058510664e-16,
9.315005865335,
2.6760093280500006
],
[
1.9387009999999998,
3.707873365335,
9.52510467195
],
[
1.9387009999999996,
5.9694317593549995,
1.4016517752060005
],
[
-2.2184431415127875e-17,
0.362299259355,
10.799462224794
],
[
-3.834053697538196e-17,
0.626148486275,
4.540193133882001
],
[
1.9387009999999996,
6.233280986274999,
7.660920866118
],
[
1.9387009999999998,
3.4745605820099996,
5.521394520648
],
[
-5.560933181861103e-16,
9.08169308201,
6.679719479352
],
[
-2.5590411489482524e-16,
4.179231351814999,
2.5673462067660004
],
[
1.9387009999999993,
9.786363851814999,
9.633767793234
],
[
1.9387009999999993,
10.550683297154999,
1.5374989784820006
],
[
-3.0270518300791083e-16,
4.943550797155,
10.663615021518
],
[
-4.7061455533539845e-16,
7.685718946279999,
0.6923888172720005
],
[
1.9387009999999998,
2.0785864462799997,
11.508725182728
],
[
1.9387009999999996,
6.9858142391,
3.6690701976240003
],
[
-8.441990894158605e-17,
1.3786817391,
8.532043802376
]
] |
[
[
3.877402,
0,
2.374223974153773e-16
],
[
-6.866756868520096e-16,
11.214265,
6.866756868520096e-16
],
[
0,
0,
12.201114
]
] |
[
51,
51,
51,
51,
51,
51,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.550498
| 1.2954
| 0.000607
| 31
| 31
|
[
"S",
"Sb"
] |
mp-1718
|
mp-1718
|
ZrFe2
|
# generated using pymatgen
data_ZrFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98506745
_cell_length_b 4.98506745
_cell_length_c 4.98506745
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrFe2
_chemical_formula_sum 'Zr2 Fe4'
_cell_volume 87.59879242
_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 0.00000000 0.00000000 0.00000000 1
Zr Zr1 1 0.25000000 0.25000000 0.25000000 1
Fe Fe2 1 0.62500000 0.62500000 0.12500000 1
Fe Fe3 1 0.62500000 0.12500000 0.62500000 1
Fe Fe4 1 0.62500000 0.62500000 0.62500000 1
Fe Fe5 1 0.12500000 0.62500000 0.62500000 1
|
# generated using pymatgen
data_ZrFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04995000
_cell_length_b 7.04995000
_cell_length_c 7.04995000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrFe2
_chemical_formula_sum 'Zr8 Fe16'
_cell_volume 350.39516925
_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 0.00000000 0.00000000 1.0
Zr Zr1 1 0.25000000 0.25000000 0.75000000 1.0
Zr Zr2 1 0.50000000 0.50000000 0.50000000 1.0
Zr Zr3 1 0.25000000 0.75000000 0.25000000 1.0
Zr Zr4 1 0.00000000 0.00000000 0.50000000 1.0
Zr Zr5 1 0.75000000 0.25000000 0.25000000 1.0
Zr Zr6 1 0.00000000 0.50000000 0.00000000 1.0
Zr Zr7 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe8 1 0.12500000 0.87500000 0.87500000 1.0
Fe Fe9 1 0.37500000 0.37500000 0.12500000 1.0
Fe Fe10 1 0.12500000 0.12500000 0.12500000 1.0
Fe Fe11 1 0.37500000 0.62500000 0.87500000 1.0
Fe Fe12 1 0.12500000 0.37500000 0.37500000 1.0
Fe Fe13 1 0.37500000 0.87500000 0.62500000 1.0
Fe Fe14 1 0.12500000 0.62500000 0.62500000 1.0
Fe Fe15 1 0.37500000 0.12500000 0.37500000 1.0
Fe Fe16 1 0.62500000 0.87500000 0.37500000 1.0
Fe Fe17 1 0.87500000 0.37500000 0.62500000 1.0
Fe Fe18 1 0.62500000 0.12500000 0.62500000 1.0
Fe Fe19 1 0.87500000 0.62500000 0.37500000 1.0
Fe Fe20 1 0.62500000 0.37500000 0.87500000 1.0
Fe Fe21 1 0.87500000 0.87500000 0.12500000 1.0
Fe Fe22 1 0.62500000 0.62500000 0.12500000 1.0
Fe Fe23 1 0.87500000 0.12500000 0.87500000 1.0
|
[
[
0,
0,
0
],
[
4.317195051278912,
3.0527178964643236,
7.477601175000001
],
[
2.878130034185941,
3.5615042125417102,
4.985067450000001
],
[
2.1585975256394567,
1.5263589482321611,
3.7388005875
],
[
4.317195051278912,
1.5263589482321611,
4.985067450000001
],
[
2.158597525639455,
1.5263589482321622,
6.2313343125000005
]
] |
[
[
4.317195051278913,
0,
2.492533725000001
],
[
1.4390650170929697,
4.070290528619098,
2.4925337250000004
],
[
0,
0,
4.98506745
]
] |
[
40,
40,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.280446
| 0
| 0
| 227
| 227
|
[
"Zr",
"Fe"
] |
mp-1222404
|
mp-1222404
|
LiBiS2
|
# generated using pymatgen
data_LiBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74517572
_cell_length_b 6.74517572
_cell_length_c 6.74517611
_cell_angle_alpha 34.30918771
_cell_angle_beta 34.30918771
_cell_angle_gamma 34.30919254
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBiS2
_chemical_formula_sum 'Li1 Bi1 S2'
_cell_volume 86.95556964
_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 0.50000000 0.50000000 0.50000000 1
Bi Bi1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.24570500 0.24570500 0.24570500 1
S S3 1 0.75429500 0.75429500 0.75429500 1
|
# generated using pymatgen
data_LiBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97899179
_cell_length_b 3.97899179
_cell_length_c 19.02575754
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBiS2
_chemical_formula_sum 'Li3 Bi3 S6'
_cell_volume 260.86671851
_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
Li Li0 1 0.33333333 0.66666667 0.16666667 1.0
Li Li1 1 1.00000000 1.00000000 0.50000000 1.0
Li Li2 1 0.66666667 0.33333333 0.83333333 1.0
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi4 1 0.66666667 0.33333333 0.33333333 1.0
Bi Bi5 1 0.33333333 0.66666667 0.66666667 1.0
S S6 1 0.00000000 0.00000000 0.24570500 1.0
S S7 1 0.66666667 0.33333333 0.08762833 1.0
S S8 1 0.66666667 0.33333333 0.57903833 1.0
S S9 1 0.33333333 0.66666667 0.42096167 1.0
S S10 1 0.33333333 0.66666667 0.91237167 1.0
S S11 1 0.00000000 0.00000000 0.75429500 1.0
|
[
[
2.7609132037935216,
1.6953711114862964,
4.546195603816124
],
[
0,
0,
0
],
[
1.3567403574761745,
0.833122317895481,
2.349928107241081
],
[
4.165086050110869,
2.5576199050771122,
6.7424631003911655
]
] |
[
[
3.8019757050387573,
0,
1.1736075488161244
],
[
1.719850702548286,
3.3907422229725928,
1.1736075488161242
],
[
0,
0,
6.74517611
]
] |
[
3,
83,
16,
16
] |
[
1,
1,
1
] | -0.986731
| 1.4793
| 0
| 166
| 166
|
[
"Bi",
"Li",
"S"
] |
mp-1215363
|
mp-1215363
|
Zr4Pd
|
# generated using pymatgen
data_Zr4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.15224942
_cell_length_b 10.15224942
_cell_length_c 10.15224942
_cell_angle_alpha 161.31847111
_cell_angle_beta 161.31847111
_cell_angle_gamma 26.53941810
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4Pd
_chemical_formula_sum 'Zr4 Pd1'
_cell_volume 107.31547122
_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
Zr Zr0 1 0.41220900 0.41220900 0.00000000 1
Zr Zr1 1 0.80479300 0.80479300 0.00000000 1
Zr Zr2 1 0.19520700 0.19520700 0.00000000 1
Zr Zr3 1 0.58779100 0.58779100 0.00000000 1
Pd Pd4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Zr4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29554000
_cell_length_b 3.29554000
_cell_length_c 19.76237600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr4Pd
_chemical_formula_sum 'Zr8 Pd2'
_cell_volume 214.63094265
_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 0.00000000 0.00000000 0.58779100 1.0
Zr Zr1 1 0.50000000 0.50000000 0.69520700 1.0
Zr Zr2 1 0.00000000 0.00000000 0.80479300 1.0
Zr Zr3 1 0.50000000 0.50000000 0.91220900 1.0
Zr Zr4 1 0.50000000 0.50000000 0.08779100 1.0
Zr Zr5 1 0.00000000 0.00000000 0.19520700 1.0
Zr Zr6 1 0.50000000 0.50000000 0.30479300 1.0
Zr Zr7 1 0.00000000 0.00000000 0.41220900 1.0
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd9 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.3041720080136658,
1.3399481434151508,
7.928727851896167
],
[
2.5462532425185818,
2.6161022349912533,
5.327724753565043
],
[
0.6176078279909553,
0.6345500880175865,
3.754753481328877
],
[
1.8596890624958708,
1.9107041795936888,
1.1537503829977525
],
[
0,
0,
0
]
] |
[
[
3.251842754881503,
0,
-0.534885592269042
],
[
-0.08798168437196588,
3.25065232300884,
-0.5348855928370359
],
[
0,
0,
10.152249419999999
]
] |
[
40,
40,
40,
40,
46
] |
[
1,
1,
1
] | -0.275937
| 0
| 0.016883
| 139
| 139
|
[
"Pd",
"Zr"
] |
mp-1101075
|
mp-1101075
|
Y3(CoGe2)2
|
# generated using pymatgen
data_Y3(CoGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16753900
_cell_length_b 5.70356216
_cell_length_c 8.02938195
_cell_angle_alpha 106.52386617
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.42883861
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3(CoGe2)2
_chemical_formula_sum 'Y3 Co2 Ge4'
_cell_volume 169.16763787
_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
Y Y0 1 0.37629500 0.75259100 0.30781600 1
Y Y1 1 0.62370500 0.24740900 0.69218400 1
Y Y2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.31015500 0.62031000 0.63047100 1
Co Co4 1 0.68984500 0.37969000 0.36952900 1
Ge Ge5 1 0.09806600 0.19613300 0.40072500 1
Ge Ge6 1 0.90193400 0.80386700 0.59927500 1
Ge Ge7 1 0.70991100 0.41982300 0.08067800 1
Ge Ge8 1 0.29008900 0.58017700 0.91932200 1
|
# generated using pymatgen
data_Y3(CoGe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.61857314
_cell_length_b 4.16753900
_cell_length_c 8.02938195
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.79040020
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3(CoGe2)2
_chemical_formula_sum 'Y6 Co4 Ge8'
_cell_volume 338.33527575
_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
Y Y0 1 0.62370450 0.00000000 0.69218400 1.0
Y Y1 1 0.87629550 0.50000000 0.30781600 1.0
Y Y2 1 0.00000000 0.00000000 0.00000000 1.0
Y Y3 1 0.12370450 0.50000000 0.69218400 1.0
Y Y4 1 0.37629550 0.00000000 0.30781600 1.0
Y Y5 1 0.50000000 0.50000000 0.00000000 1.0
Co Co6 1 0.68984500 0.00000000 0.36952900 1.0
Co Co7 1 0.81015500 0.50000000 0.63047100 1.0
Co Co8 1 0.18984500 0.50000000 0.36952900 1.0
Co Co9 1 0.31015500 0.00000000 0.63047100 1.0
Ge Ge10 1 0.90193350 0.00000000 0.59927500 1.0
Ge Ge11 1 0.59806650 0.50000000 0.40072500 1.0
Ge Ge12 1 0.79008850 0.50000000 0.91932200 1.0
Ge Ge13 1 0.70991150 0.00000000 0.08067800 1.0
Ge Ge14 1 0.40193350 0.50000000 0.59927500 1.0
Ge Ge15 1 0.09806650 0.00000000 0.40072500 1.0
Ge Ge16 1 0.29008850 0.00000000 0.91932200 1.0
Ge Ge17 1 0.20991150 0.50000000 0.08067800 1.0
|
[
[
-0.000002460318169939618,
3.8046482877902292,
1.2507364407610682
],
[
2.083771459981772,
1.250751375227571,
5.156468531889838
],
[
0,
0,
0
],
[
-3.103636707805524e-7,
3.1359149649665716,
4.056039866579034
],
[
2.0837693100272734,
1.9194846980512288,
2.3511651060718726
],
[
-0.0000021819019787091622,
0.9915307021066703,
2.89941164481534
],
[
2.083771181565581,
4.06386896091113,
3.507793327835566
],
[
2.083767206177772,
2.122373052727122,
-0.03323272819952834
],
[
0.0000017934858295888275,
2.9330266102906783,
6.440437700850434
]
] |
[
[
4.167539,
0,
2.5518816483358806e-16
],
[
-2.0837700003363975,
5.0553996630178,
-1.6221769773490935
],
[
0,
0,
8.02938195
]
] |
[
39,
39,
39,
27,
27,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.72599
| 0
| 0.01376
| 12
| 12
|
[
"Co",
"Ge",
"Y"
] |
mp-1028826
|
mp-1028826
|
Te6MoW3S2
|
# generated using pymatgen
data_Te6MoW3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45761884
_cell_length_b 3.45761884
_cell_length_c 39.34071100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001616
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te6MoW3S2
_chemical_formula_sum 'Te6 Mo1 W3 S2'
_cell_volume 407.31180626
_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 0.33333300 0.66666700 0.32893100 1
Te Te1 1 0.33333300 0.66666700 0.70475100 1
Te Te2 1 0.66666700 0.33333300 0.04654500 1
Te Te3 1 0.66666700 0.33333300 0.14105500 1
Te Te4 1 0.33333300 0.66666700 0.23494900 1
Te Te5 1 0.33333300 0.66666700 0.61031000 1
Mo Mo6 1 0.66666700 0.33333300 0.28196600 1
W W7 1 0.33333300 0.66666700 0.09377000 1
W W8 1 0.33333300 0.66666700 0.46964200 1
W W9 1 0.66666700 0.33333300 0.65754300 1
S S10 1 0.66666700 0.33333300 0.43181200 1
S S11 1 0.66666700 0.33333300 0.50747600 1
|
# generated using pymatgen
data_Te6MoW3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45761884
_cell_length_b 3.45761884
_cell_length_c 39.34071100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te6MoW3S2
_chemical_formula_sum 'Te6 Mo1 W3 S2'
_cell_volume 407.31187149
_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 0.33333333 0.66666667 0.32893100 1.0
Te Te1 1 0.33333333 0.66666667 0.70475100 1.0
Te Te2 1 0.66666667 0.33333333 0.04654500 1.0
Te Te3 1 0.66666667 0.33333333 0.14105500 1.0
Te Te4 1 0.33333333 0.66666667 0.23494900 1.0
Te Te5 1 0.33333333 0.66666667 0.61031000 1.0
Mo Mo6 1 0.66666667 0.33333333 0.28196600 1.0
W W7 1 0.33333333 0.66666667 0.09377000 1.0
W W8 1 0.33333333 0.66666667 0.46964200 1.0
W W9 1 0.66666667 0.33333333 0.65754300 1.0
S S10 1 0.66666667 0.33333333 0.43181200 1.0
S S11 1 0.66666667 0.33333333 0.50747600 1.0
|
[
[
1.728808997723908,
0.998128665281619,
26.400331590059
],
[
1.728808997723908,
0.998128665281619,
11.615305582039
],
[
-5.720467801468775e-16,
1.9962573305632383,
37.509597606505
],
[
-5.720467801468775e-16,
1.9962573305632383,
33.791507009895
],
[
1.728808997723908,
0.998128665281619,
30.097650291261
],
[
1.728808997723908,
0.998128665281619,
15.33068166959
],
[
-5.720467801468775e-16,
1.9962573305632383,
28.247968082174
],
[
1.728808997723908,
0.998128665281619,
35.65173252953
],
[
1.728808997723908,
0.998128665281619,
20.864660804538
],
[
-5.720467801468775e-16,
1.9962573305632383,
13.472501866927
],
[
-5.720467801468775e-16,
1.9962573305632383,
22.352919901668002
],
[
-5.720467801468775e-16,
1.9962573305632383,
19.376244344563997
]
] |
[
[
3.457617995447816,
0,
9.794634623208618e-16
],
[
-1.7288089977239094,
2.994385995844857,
2.117180922538792e-16
],
[
0,
0,
39.340711
]
] |
[
52,
52,
52,
52,
52,
52,
42,
74,
74,
74,
16,
16
] |
[
1,
1,
1
] | -0.54477
| 0.502
| 0.076503
| 156
| 156
|
[
"Mo",
"S",
"Te",
"W"
] |
mp-817
|
mp-817
|
TmTl3
|
# generated using pymatgen
data_TmTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75901300
_cell_length_b 4.75901300
_cell_length_c 4.75901300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmTl3
_chemical_formula_sum 'Tm1 Tl3'
_cell_volume 107.78310076
_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
Tl Tl1 1 0.50000000 0.50000000 0.00000000 1
Tl Tl2 1 0.50000000 0.00000000 0.50000000 1
Tl Tl3 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_TmTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75901300
_cell_length_b 4.75901300
_cell_length_c 4.75901300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmTl3
_chemical_formula_sum 'Tm1 Tl3'
_cell_volume 107.78310076
_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 1.0
Tl Tl1 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl2 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl3 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.3795065,
2.3795065,
2.9140550187753215e-16
],
[
2.3795065,
0,
2.3795065
],
[
-1.4570275093876608e-16,
2.3795065,
2.3795065
]
] |
[
[
4.759013,
0,
2.9140550187753215e-16
],
[
-2.9140550187753215e-16,
4.759013,
2.9140550187753215e-16
],
[
0,
0,
4.759013
]
] |
[
69,
81,
81,
81
] |
[
1,
1,
1
] | -0.178116
| 0
| 0
| 221
| 221
|
[
"Tm",
"Tl"
] |
mp-1215409
|
mp-1215409
|
ZrTi2(PbO3)3
|
# generated using pymatgen
data_ZrTi2(PbO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98997900
_cell_length_b 4.49244100
_cell_length_c 11.86100000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTi2(PbO3)3
_chemical_formula_sum 'Zr1 Ti2 Pb3 O9'
_cell_volume 212.60540340
_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
Zr Zr0 1 0.00000000 0.53636700 0.00000000 1
Ti Ti1 1 0.00000000 0.52992200 0.33794300 1
Ti Ti2 1 0.00000000 0.52992200 0.66205700 1
Pb Pb3 1 0.50000000 0.97794200 0.82484700 1
Pb Pb4 1 0.50000000 0.97794200 0.17515300 1
Pb Pb5 1 0.50000000 0.97587800 0.50000000 1
O O6 1 0.50000000 0.64673300 0.00000000 1
O O7 1 0.50000000 0.62440500 0.33773700 1
O O8 1 0.50000000 0.62440500 0.66226300 1
O O9 1 0.00000000 0.63081400 0.82292800 1
O O10 1 0.00000000 0.63081400 0.17707200 1
O O11 1 0.00000000 0.63437000 0.50000000 1
O O12 1 0.00000000 0.09823600 0.00000000 1
O O13 1 0.00000000 0.13902400 0.33707800 1
O O14 1 0.00000000 0.13902400 0.66292200 1
|
# generated using pymatgen
data_ZrTi2(PbO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98997900
_cell_length_b 4.49244100
_cell_length_c 11.86100000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTi2(PbO3)3
_chemical_formula_sum 'Zr1 Ti2 Pb3 O9'
_cell_volume 212.60540340
_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
Zr Zr0 1 0.00000000 0.46363300 0.00000000 1.0
Ti Ti1 1 0.00000000 0.47007800 0.33794300 1.0
Ti Ti2 1 0.00000000 0.47007800 0.66205700 1.0
Pb Pb3 1 0.50000000 0.02205800 0.82484700 1.0
Pb Pb4 1 0.50000000 0.02205800 0.17515300 1.0
Pb Pb5 1 0.50000000 0.02412200 0.50000000 1.0
O O6 1 0.50000000 0.35326700 0.00000000 1.0
O O7 1 0.50000000 0.37559500 0.33773700 1.0
O O8 1 0.50000000 0.37559500 0.66226300 1.0
O O9 1 0.00000000 0.36918600 0.82292800 1.0
O O10 1 0.00000000 0.36918600 0.17707200 1.0
O O11 1 0.00000000 0.36563000 0.50000000 1.0
O O12 1 0.00000000 0.90176400 0.00000000 1.0
O O13 1 0.00000000 0.86097600 0.33707800 1.0
O O14 1 0.00000000 0.86097600 0.66292200 1.0
|
[
[
-1.475452689005834e-16,
2.4095971018470004,
1.475452689005834e-16
],
[
-1.4577236106310595e-16,
2.380643319602,
4.008341923000001
],
[
-1.4577236106310595e-16,
2.380643319602,
7.852658077000001
],
[
1.9949894999999997,
4.393346736422,
9.783510267
],
[
1.9949894999999997,
4.393346736422,
2.0774897330000006
],
[
1.9949894999999997,
4.384074338198,
5.9305
],
[
1.9949894999999997,
2.905409845253,
3.000629186353936e-16
],
[
1.9949894999999997,
2.805102622605,
4.005898557000001
],
[
1.9949894999999997,
2.805102622605,
7.8551014430000015
],
[
-1.735260022638466e-16,
2.8338946769740003,
9.760749008000001
],
[
-1.735260022638466e-16,
2.8338946769740003,
2.1002509920000003
],
[
-1.745041962545479e-16,
2.84986979717,
5.9305
],
[
-2.702302161713474e-17,
0.44131943407600005,
2.702302161713474e-17
],
[
-3.824309374669714e-17,
0.6245571175840001,
3.9980821580000003
],
[
-3.824309374669714e-17,
0.6245571175840001,
7.862917842000001
]
] |
[
[
3.989979,
0,
2.4431575055075785e-16
],
[
-2.7508267455041677e-16,
4.492441,
2.7508267455041677e-16
],
[
0,
0,
11.861
]
] |
[
40,
22,
22,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.757678
| 2.1033
| 0.021315
| 25
| 25
|
[
"O",
"Pb",
"Ti",
"Zr"
] |
mp-1247226
|
mp-1247226
|
Mg2Sc3VS8
|
# generated using pymatgen
data_Mg2Sc3VS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52530927
_cell_length_b 7.46340436
_cell_length_c 7.51697409
_cell_angle_alpha 59.78732040
_cell_angle_beta 59.96793968
_cell_angle_gamma 59.73776834
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Sc3VS8
_chemical_formula_sum 'Mg2 Sc3 V1 S8'
_cell_volume 297.38327351
_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 0.87509400 0.87446900 0.87522800 1
Mg Mg1 1 0.12491700 0.12553100 0.12477000 1
Sc Sc2 1 0.50001100 0.49999500 0.49998600 1
Sc Sc3 1 0.49999200 0.49999900 0.00000000 1
Sc Sc4 1 0.99998100 0.50001200 0.50001700 1
V V5 1 0.50000000 0.99999800 0.50000400 1
S S6 1 0.73526900 0.75319700 0.73520000 1
S S7 1 0.26496600 0.24644700 0.72347400 1
S S8 1 0.25784000 0.72672500 0.25783500 1
S S9 1 0.72353900 0.24641100 0.26497900 1
S S10 1 0.74215200 0.27327100 0.74215000 1
S S11 1 0.27646500 0.75358300 0.73501700 1
S S12 1 0.26472700 0.24679700 0.26482100 1
S S13 1 0.73505100 0.75355900 0.27652100 1
|
# generated using pymatgen
data_Mg2Sc3VS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51723713
_cell_length_b 7.51723713
_cell_length_c 18.21714600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Sc3VS8
_chemical_formula_sum 'Mg6 Sc9 V3 S24'
_cell_volume 891.51257048
_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
Mg Mg0 1 0.00000000 0.00000000 0.12482367 1.0
Mg Mg1 1 0.33333333 0.66666667 0.54184300 1.0
Mg Mg2 1 0.66666667 0.33333333 0.45815700 1.0
Mg Mg3 1 1.00000000 0.00000000 0.87517633 1.0
Mg Mg4 1 0.33333333 0.66666667 0.79149033 1.0
Mg Mg5 1 0.66666667 0.33333333 0.20850967 1.0
Sc Sc6 1 0.66666667 0.83333333 0.33333333 1.0
Sc Sc7 1 0.16666667 0.83333333 0.33333333 1.0
Sc Sc8 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc9 1 0.33333333 0.16666667 0.66666667 1.0
Sc Sc10 1 0.83333333 0.16666667 0.66666667 1.0
Sc Sc11 1 0.16666667 0.33333333 0.33333333 1.0
Sc Sc12 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc13 1 0.50000000 0.50000000 0.00000000 1.0
Sc Sc14 1 0.83333333 0.66666667 0.66666667 1.0
V V15 1 0.33333333 0.66666667 0.16666667 1.0
V V16 1 1.00000000 1.00000000 0.50000000 1.0
V V17 1 0.66666667 0.33333333 0.83333333 1.0
S S18 1 0.63926433 0.81963217 0.08439967 1.0
S S19 1 0.48629883 0.51370117 0.24893367 1.0
S S20 1 0.33333333 0.66666667 0.40890900 1.0
S S21 1 0.48629883 0.97259767 0.24893367 1.0
S S22 1 0.00000000 0.00000000 0.25775767 1.0
S S23 1 0.84703450 0.69406900 0.41773300 1.0
S S24 1 0.69406900 0.84703450 0.58226700 1.0
S S25 1 0.84703450 0.15296550 0.41773300 1.0
S S26 1 0.30593100 0.15296550 0.41773300 1.0
S S27 1 0.15296550 0.84703450 0.58226700 1.0
S S28 1 0.00000000 0.00000000 0.74224233 1.0
S S29 1 0.15296550 0.30593100 0.58226700 1.0
S S30 1 0.66666667 0.33333333 0.59109100 1.0
S S31 1 0.51370117 0.02740233 0.75106633 1.0
S S32 1 0.36073567 0.18036783 0.91560033 1.0
S S33 1 0.51370117 0.48629883 0.75106633 1.0
S S34 1 0.97259767 0.48629883 0.75106633 1.0
S S35 1 0.81963217 0.18036783 0.91560033 1.0
S S36 1 0.66666667 0.33333333 0.07557567 1.0
S S37 1 0.81963217 0.63926433 0.91560033 1.0
S S38 1 0.33333333 0.66666667 0.92442433 1.0
S S39 1 0.18036783 0.36073567 0.08439967 1.0
S S40 1 0.02740233 0.51370117 0.24893367 1.0
S S41 1 0.18036783 0.81963217 0.08439967 1.0
|
[
[
4.3038137622649995,
5.367787549721767,
11.135783540074305
],
[
4.323543963553365,
0.7662353042628496,
3.6901016244308975
],
[
4.313771767544874,
3.0670451637469016,
7.412911754835209
],
[
1.0670251526725092,
3.066928618594672,
1.8401389809635746
],
[
8.627287213366223,
6.133838835323203,
11.092791716477434
],
[
7.5603959225640915,
3.066977690237716,
9.25265870679339
],
[
6.610106900782446,
4.51010723864679,
11.051597876072899
],
[
5.5336328287009815,
1.625289621343053,
9.191920085748105
],
[
5.469641072846959,
1.5815790553017852,
5.661477635132641
],
[
6.511940014027301,
4.438155942033815,
7.456203462909899
],
[
3.1579098708921585,
4.552327253530604,
9.164373000747352
],
[
2.1155001753949803,
1.695823974263141,
7.369696197911196
],
[
2.0172058286721604,
1.6238236060071194,
3.77439644918978
],
[
3.093679260096653,
4.508770036373846,
5.633931647236435
]
] |
[
[
6.493425125827428,
0,
3.67937967273562
],
[
2.1339675671738285,
6.133955380475433,
3.680270617422918
],
[
0,
0,
7.466242438271804
]
] |
[
12,
12,
21,
21,
21,
23,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.8535
| 0
| 0.045484
| 166
| 166
|
[
"Mg",
"S",
"Sc",
"V"
] |
mp-569683
|
mp-569683
|
InAu3
|
# generated using pymatgen
data_InAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83773500
_cell_length_b 5.40768000
_cell_length_c 5.84960000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InAu3
_chemical_formula_sum 'In2 Au6'
_cell_volume 153.03093404
_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 0.50000000 0.33221600 0.50000000 1
In In1 1 0.00000000 0.66778400 0.00000000 1
Au Au2 1 0.00000000 0.66649700 0.50000000 1
Au Au3 1 0.50000000 0.33350300 0.00000000 1
Au Au4 1 0.00000000 0.16650000 0.74820700 1
Au Au5 1 0.50000000 0.83350000 0.75179300 1
Au Au6 1 0.00000000 0.16650000 0.25179300 1
Au Au7 1 0.50000000 0.83350000 0.24820700 1
|
# generated using pymatgen
data_InAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83773500
_cell_length_b 5.40768000
_cell_length_c 5.84960000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InAu3
_chemical_formula_sum 'In2 Au6'
_cell_volume 153.03093404
_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 0.50000000 0.66778400 0.50000000 1.0
In In1 1 0.00000000 0.33221600 0.00000000 1.0
Au Au2 1 0.00000000 0.33350300 0.50000000 1.0
Au Au3 1 0.50000000 0.66649700 0.00000000 1.0
Au Au4 1 0.00000000 0.83350000 0.74820700 1.0
Au Au5 1 0.50000000 0.16650000 0.75179300 1.0
Au Au6 1 0.00000000 0.83350000 0.25179300 1.0
Au Au7 1 0.50000000 0.16650000 0.24820700 1.0
|
[
[
2.4188675,
1.7965178188800002,
2.9248000000000003
],
[
-2.2111991031552915e-16,
3.61116218112,
2.2111991031552915e-16
],
[
-2.206937525690481e-16,
3.60420249696,
2.9248
],
[
2.4188675,
1.8034775030399999,
2.585440646434379e-16
],
[
-5.513229587341955e-17,
0.9003787200000001,
4.3767116671999995
],
[
2.4188674999999997,
4.50730128,
4.3976883328000005
],
[
-5.513229587341955e-17,
0.9003787200000001,
1.4728883328
],
[
2.4188674999999997,
4.50730128,
1.4519116672000003
]
] |
[
[
4.837735,
0,
2.962258341436561e-16
],
[
-3.3112490014065794e-16,
5.40768,
3.3112490014065794e-16
],
[
0,
0,
5.8496
]
] |
[
49,
49,
79,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.121271
| 0
| 0
| 59
| 59
|
[
"In",
"Au"
] |
mp-1187952
|
mp-1187952
|
ZnAg3
|
# generated using pymatgen
data_ZnAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81272567
_cell_length_b 5.81272567
_cell_length_c 4.68836900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999624
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAg3
_chemical_formula_sum 'Zn2 Ag6'
_cell_volume 137.18672480
_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
Zn Zn0 1 0.33333300 0.66666700 0.75000000 1
Zn Zn1 1 0.66666700 0.33333300 0.25000000 1
Ag Ag2 1 0.16870500 0.33741000 0.25000000 1
Ag Ag3 1 0.66259000 0.83129500 0.25000000 1
Ag Ag4 1 0.16870500 0.83129500 0.25000000 1
Ag Ag5 1 0.83129500 0.66259000 0.75000000 1
Ag Ag6 1 0.33741000 0.16870500 0.75000000 1
Ag Ag7 1 0.83129500 0.16870500 0.75000000 1
|
# generated using pymatgen
data_ZnAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81272567
_cell_length_b 5.81272567
_cell_length_c 4.68836900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAg3
_chemical_formula_sum 'Zn2 Ag6'
_cell_volume 137.18671961
_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
Zn Zn0 1 0.33333333 0.66666667 0.75000000 1.0
Zn Zn1 1 0.66666667 0.33333333 0.25000000 1.0
Ag Ag2 1 0.16870500 0.33741000 0.25000000 1.0
Ag Ag3 1 0.66259000 0.83129500 0.25000000 1.0
Ag Ag4 1 0.16870500 0.83129500 0.25000000 1.0
Ag Ag5 1 0.83129500 0.66259000 0.75000000 1.0
Ag Ag6 1 0.33741000 0.16870500 0.75000000 1.0
Ag Ag7 1 0.83129500 0.16870500 0.75000000 1.0
|
[
[
1.1720922500000008,
3.3559788574521137,
-2.2023402648324405e-7
],
[
3.5162767500000003,
1.6779894287260568,
2.9063627248829866
],
[
3.5162767500000016,
4.1847126664584815,
-1.4354092833831418
],
[
3.5162767500000003,
1.6985112394393762,
-1.1146374437151792e-7
],
[
3.5162767500000016,
4.1847126664584815,
1.4354087341448076
],
[
1.1720922500000002,
0.8492556197196881,
4.341771788032104
],
[
1.1720922500000013,
3.3354570467387936,
2.906362616112705
],
[
1.1720922499999997,
0.8492556197196881,
1.4709537705041529
]
] |
[
[
4.688369,
0,
2.8707980445358387e-16
],
[
1.927289341185268e-15,
5.03396828617817,
-2.906363165351039
],
[
0,
0,
5.81272567
]
] |
[
30,
30,
47,
47,
47,
47,
47,
47
] |
[
1,
1,
1
] | -0.023789
| 0
| 0.004551
| 194
| 194
|
[
"Ag",
"Zn"
] |
mp-3521
|
mp-3521
|
NaBF4
|
# generated using pymatgen
data_NaBF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68390583
_cell_length_b 4.68390583
_cell_length_c 6.91762400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 95.48657424
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaBF4
_chemical_formula_sum 'Na2 B2 F8'
_cell_volume 151.07027754
_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 0.34760300 0.34760300 0.25000000 1
Na Na1 1 0.65239700 0.65239700 0.75000000 1
B B2 1 0.84253200 0.84253200 0.25000000 1
B B3 1 0.15746800 0.15746800 0.75000000 1
F F4 1 0.70985100 0.70985100 0.41588600 1
F F5 1 0.29014900 0.29014900 0.91588600 1
F F6 1 0.70985100 0.70985100 0.08411400 1
F F7 1 0.29014900 0.29014900 0.58411400 1
F F8 1 0.86058600 0.19247900 0.75000000 1
F F9 1 0.13941400 0.80752100 0.25000000 1
F F10 1 0.19247900 0.86058600 0.75000000 1
F F11 1 0.80752100 0.13941400 0.25000000 1
|
# generated using pymatgen
data_NaBF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29941800
_cell_length_b 6.93348600
_cell_length_c 6.91762400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaBF4
_chemical_formula_sum 'Na4 B4 F16'
_cell_volume 302.14055524
_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
Na Na0 1 0.34760300 0.00000000 0.25000000 1.0
Na Na1 1 0.65239700 0.00000000 0.75000000 1.0
Na Na2 1 0.84760300 0.50000000 0.25000000 1.0
Na Na3 1 0.15239700 0.50000000 0.75000000 1.0
B B4 1 0.84253200 0.00000000 0.25000000 1.0
B B5 1 0.15746800 0.00000000 0.75000000 1.0
B B6 1 0.34253200 0.50000000 0.25000000 1.0
B B7 1 0.65746800 0.50000000 0.75000000 1.0
F F8 1 0.70985100 0.00000000 0.41588600 1.0
F F9 1 0.29014900 0.00000000 0.91588600 1.0
F F10 1 0.70985100 0.00000000 0.08411400 1.0
F F11 1 0.29014900 0.00000000 0.58411400 1.0
F F12 1 0.52653250 0.33405350 0.75000000 1.0
F F13 1 0.47346750 0.66594650 0.25000000 1.0
F F14 1 0.52653250 0.66594650 0.75000000 1.0
F F15 1 0.47346750 0.33405350 0.25000000 1.0
F F16 1 0.20985100 0.50000000 0.41588600 1.0
F F17 1 0.79014900 0.50000000 0.91588600 1.0
F F18 1 0.20985100 0.50000000 0.08411400 1.0
F F19 1 0.79014900 0.50000000 0.58411400 1.0
F F20 1 0.02653250 0.83405350 0.75000000 1.0
F F21 1 0.97346750 0.16594650 0.25000000 1.0
F F22 1 0.02653250 0.16594650 0.75000000 1.0
F F23 1 0.97346750 0.83405350 0.25000000 1.0
|
[
[
1.472469201350274,
1.6206806077198492,
5.188218
],
[
2.7635966592731216,
3.0417665164990138,
1.7294060000000004
],
[
3.5690210416827504,
3.9282609004623663,
5.188218000000001
],
[
0.6670448189406448,
0.7341862237564959,
1.729406
],
[
3.006975587229378,
3.309642753573884,
4.040681025136
],
[
1.2290902733940177,
1.3528043706449786,
0.5818690251360004
],
[
3.006975587229378,
3.309642753573884,
6.335754974864
],
[
1.2290902733940177,
1.3528043706449786,
2.876942974864
],
[
0.5161487023666359,
4.012436720843014,
1.7294060000000002
],
[
3.71991715825676,
0.6500104033758486,
5.188218
],
[
3.94470399315074,
0.8974231600225225,
1.7294060000000002
],
[
0.29136186747265536,
3.7650239641963403,
5.188218
]
] |
[
[
4.68390583,
0,
2.868065141108563e-16
],
[
-0.44783996937660403,
4.662447124218863,
2.868065141108563e-16
],
[
0,
0,
6.917624
]
] |
[
11,
11,
5,
5,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.233942
| 8.0695
| 0
| 63
| 63
|
[
"Na",
"B",
"F"
] |
mp-1178160
|
mp-1178160
|
HoBrO
|
# generated using pymatgen
data_HoBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83290400
_cell_length_b 3.83290400
_cell_length_c 8.87770900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoBrO
_chemical_formula_sum 'Ho2 Br2 O2'
_cell_volume 130.42378186
_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 0.50000000 0.00000000 0.12663400 1
Ho Ho1 1 0.00000000 0.50000000 0.87336600 1
Br Br2 1 0.50000000 0.00000000 0.68284000 1
Br Br3 1 0.00000000 0.50000000 0.31716000 1
O O4 1 0.50000000 0.50000000 0.00000000 1
O O5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_HoBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83290400
_cell_length_b 3.83290400
_cell_length_c 8.87770900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoBrO
_chemical_formula_sum 'Ho2 Br2 O2'
_cell_volume 130.42378186
_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 0.50000000 0.00000000 0.12663400 1.0
Ho Ho1 1 0.00000000 0.50000000 0.87336600 1.0
Br Br2 1 0.50000000 0.00000000 0.68284000 1.0
Br Br3 1 0.00000000 0.50000000 0.31716000 1.0
O O4 1 0.50000000 0.50000000 0.00000000 1.0
O O5 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.916452,
0,
1.124219801506
],
[
-1.1734884037597718e-16,
1.916452,
7.753489198493999
],
[
1.916452,
0,
6.06205481356
],
[
-1.1734884037597718e-16,
1.916452,
2.8156541864399998
],
[
1.9164519999999998,
1.916452,
2.3469768075195436e-16
],
[
0,
0,
0
]
] |
[
[
3.832904,
0,
2.3469768075195436e-16
],
[
-2.3469768075195436e-16,
3.832904,
2.3469768075195436e-16
],
[
0,
0,
8.877709
]
] |
[
67,
67,
35,
35,
8,
8
] |
[
1,
1,
1
] | -3.356659
| 4.514
| 0
| 129
| 129
|
[
"Br",
"Ho",
"O"
] |
mp-1113326
|
mp-1113326
|
Cs2YCuBr6
|
# generated using pymatgen
data_Cs2YCuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84388320
_cell_length_b 7.84388320
_cell_length_c 7.84388320
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2YCuBr6
_chemical_formula_sum 'Cs2 Y1 Cu1 Br6'
_cell_volume 341.25447585
_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
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Y Y2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.75383700 0.24616300 0.24616300 1
Br Br5 1 0.24616300 0.24616300 0.75383700 1
Br Br6 1 0.24616300 0.75383700 0.75383700 1
Br Br7 1 0.24616300 0.75383700 0.24616300 1
Br Br8 1 0.75383700 0.24616300 0.75383700 1
Br Br9 1 0.75383700 0.75383700 0.24616300 1
|
# generated using pymatgen
data_Cs2YCuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.09292600
_cell_length_b 11.09292600
_cell_length_c 11.09292600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2YCuBr6
_chemical_formula_sum 'Cs8 Y4 Cu4 Br24'
_cell_volume 1365.01790456
_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
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Y Y8 1 0.00000000 0.50000000 0.00000000 1.0
Y Y9 1 0.00000000 0.00000000 0.50000000 1.0
Y Y10 1 0.50000000 0.50000000 0.50000000 1.0
Y Y11 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.24616300 0.00000000 1.0
Br Br17 1 0.74616300 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.75383700 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.74616300 1.0
Br Br20 1 0.00000000 0.50000000 0.25383700 1.0
Br Br21 1 0.75383700 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.74616300 0.50000000 1.0
Br Br23 1 0.74616300 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.25383700 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.24616300 1.0
Br Br26 1 0.00000000 0.00000000 0.75383700 1.0
Br Br27 1 0.75383700 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.24616300 0.50000000 1.0
Br Br29 1 0.24616300 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.75383700 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.24616300 1.0
Br Br32 1 0.50000000 0.50000000 0.75383700 1.0
Br Br33 1 0.25383700 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.74616300 0.00000000 1.0
Br Br35 1 0.24616300 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.25383700 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.74616300 1.0
Br Br38 1 0.50000000 0.00000000 0.25383700 1.0
Br Br39 1 0.25383700 0.50000000 0.00000000 1.0
|
[
[
2.2643340385059907,
1.601125953499105,
3.9219415999999985
],
[
6.793002115517975,
4.8033778604973225,
11.765824799999999
],
[
4.528668077011984,
3.2022519069982143,
7.8438832000000005
],
[
0,
0,
0
],
[
3.379124558347492,
4.8279519416316266,
5.852815420161599
],
[
2.229581039683002,
1.5765518723648022,
7.8438832
],
[
5.6782115956764745,
1.5765518723648015,
9.834950979838398
],
[
3.379124558347492,
4.8279519416316266,
9.8349509798384
],
[
5.6782115956764745,
1.5765518723648022,
5.8528154201615985
],
[
6.827755114340964,
4.827951941631626,
7.843883199999998
]
] |
[
[
6.793002115517976,
0,
3.9219415999999994
],
[
2.2643340385059902,
6.404503813996431,
3.9219416000000007
],
[
0,
0,
7.8438832
]
] |
[
55,
55,
39,
29,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.847897
| 2.3867
| 0.048935
| 225
| 225
|
[
"Br",
"Cs",
"Cu",
"Y"
] |
mp-1215868
|
mp-1215868
|
Yb2USe3O2
|
# generated using pymatgen
data_Yb2USe3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.20024136
_cell_length_b 11.20024136
_cell_length_c 11.20024136
_cell_angle_alpha 160.08444154
_cell_angle_beta 160.08444154
_cell_angle_gamma 28.31039495
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2USe3O2
_chemical_formula_sum 'Yb2 U1 Se3 O2'
_cell_volume 162.94984028
_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
Yb Yb0 1 0.99267800 0.99267800 0.00000000 1
Yb Yb1 1 0.30789200 0.30789200 0.00000000 1
U U2 1 0.69584300 0.69584300 0.00000000 1
Se Se3 1 0.86185600 0.86185600 0.00000000 1
Se Se4 1 0.12804500 0.12804500 0.00000000 1
Se Se5 1 0.53373200 0.53373200 0.00000000 1
O O6 1 0.73997700 0.23997700 0.50000000 1
O O7 1 0.23997700 0.73997700 0.50000000 1
|
# generated using pymatgen
data_Yb2USe3O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87354600
_cell_length_b 3.87354600
_cell_length_c 21.72033400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2USe3O2
_chemical_formula_sum 'Yb4 U2 Se6 O4'
_cell_volume 325.89968026
_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
Yb Yb0 1 0.50000000 0.50000000 0.49267800 1.0
Yb Yb1 1 0.00000000 0.00000000 0.30789200 1.0
Yb Yb2 1 0.00000000 0.00000000 0.99267800 1.0
Yb Yb3 1 0.50000000 0.50000000 0.80789200 1.0
U U4 1 0.50000000 0.50000000 0.19584300 1.0
U U5 1 0.00000000 0.00000000 0.69584300 1.0
Se Se6 1 0.50000000 0.50000000 0.36185600 1.0
Se Se7 1 0.00000000 0.00000000 0.12804500 1.0
Se Se8 1 0.50000000 0.50000000 0.03373200 1.0
Se Se9 1 0.00000000 0.00000000 0.86185600 1.0
Se Se10 1 0.50000000 0.50000000 0.62804500 1.0
Se Se11 1 0.00000000 0.00000000 0.53373200 1.0
O O12 1 0.50000000 0.00000000 0.23997700 1.0
O O13 1 0.00000000 0.50000000 0.23997700 1.0
O O14 1 0.00000000 0.50000000 0.73997700 1.0
O O15 1 0.50000000 0.00000000 0.73997700 1.0
|
[
[
3.6705199714164625,
3.785458327342944,
9.706387907708136
],
[
1.1384595357601937,
1.174109162610911,
6.4844631375866015
],
[
2.5729447297818075,
2.6535137062303145,
3.454794441669656
],
[
3.186793361477848,
3.286584342727935,
6.951167127092353
],
[
0.47345839208688106,
0.4882842286467789,
2.696734837060646
],
[
1.9735241089094873,
2.0353228780827255,
0.040601141105491775
],
[
2.794933832902273,
0.9151234670464923,
4.719204910693834
],
[
0.8285379556026086,
2.8218134145133154,
4.7192049106637235
]
] |
[
[
3.8151927537371706,
0,
-0.6698230029053968
],
[
-0.11759900086215717,
3.813379894933648,
-0.6698230029656167
],
[
0,
0,
11.20024136
]
] |
[
70,
70,
92,
34,
34,
34,
8,
8
] |
[
1,
1,
1
] | -2.530236
| 0
| 0.065646
| 107
| 107
|
[
"O",
"Se",
"U",
"Yb"
] |
mp-1147746
|
mp-1147746
|
CoS
|
# generated using pymatgen
data_CoS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63301400
_cell_length_b 3.63301400
_cell_length_c 5.17946400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoS
_chemical_formula_sum 'Co2 S2'
_cell_volume 68.36266140
_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 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.00000000 1
S S2 1 0.50000000 0.00000000 0.76544700 1
S S3 1 0.00000000 0.50000000 0.23455300 1
|
# generated using pymatgen
data_CoS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63301400
_cell_length_b 3.63301400
_cell_length_c 5.17946400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoS
_chemical_formula_sum 'Co2 S2'
_cell_volume 68.36266140
_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 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.50000000 0.50000000 0.00000000 1.0
S S2 1 0.50000000 0.00000000 0.76544700 1.0
S S3 1 0.00000000 0.50000000 0.23455300 1.0
|
[
[
0,
0,
0
],
[
1.8165069999999999,
1.816507,
2.2245794831787614e-16
],
[
1.816507,
0,
3.9646051804080003
],
[
-1.1122897415893807e-16,
1.816507,
1.2148588195920003
]
] |
[
[
3.633014,
0,
2.2245794831787614e-16
],
[
-2.2245794831787614e-16,
3.633014,
2.2245794831787614e-16
],
[
0,
0,
5.179464
]
] |
[
27,
27,
16,
16
] |
[
1,
1,
1
] | -0.672082
| 0
| 0.046988
| 129
| 129
|
[
"Co",
"S"
] |
mp-1101769
|
mp-1101769
|
ThReB4
|
# generated using pymatgen
data_ThReB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08596008
_cell_length_b 6.08596008
_cell_length_c 3.74787000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.06519655
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThReB4
_chemical_formula_sum 'Th2 Re2 B8'
_cell_volume 134.65526047
_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
Th Th0 1 0.30062900 0.69937100 0.00000000 1
Th Th1 1 0.69937100 0.30062900 0.00000000 1
Re Re2 1 0.18243900 0.18243900 0.00000000 1
Re Re3 1 0.81756100 0.81756100 0.00000000 1
B B4 1 0.37454100 0.06429200 0.50000000 1
B B5 1 0.62545900 0.93570800 0.50000000 1
B B6 1 0.06429200 0.37454100 0.50000000 1
B B7 1 0.93570800 0.62545900 0.50000000 1
B B8 1 0.37193100 0.37193100 0.50000000 1
B B9 1 0.62806900 0.62806900 0.50000000 1
B B10 1 0.08907800 0.91092200 0.50000000 1
B B11 1 0.91092200 0.08907800 0.50000000 1
|
# generated using pymatgen
data_ThReB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48832399
_cell_length_b 9.59586599
_cell_length_c 3.74787000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThReB4
_chemical_formula_sum 'Th4 Re4 B16'
_cell_volume 269.31052052
_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
Th Th0 1 0.50000000 0.19937100 0.00000000 1.0
Th Th1 1 0.50000000 0.80062900 0.00000000 1.0
Th Th2 1 0.00000000 0.69937100 0.00000000 1.0
Th Th3 1 0.00000000 0.30062900 0.00000000 1.0
Re Re4 1 0.18243900 0.00000000 0.00000000 1.0
Re Re5 1 0.81756100 0.00000000 0.00000000 1.0
Re Re6 1 0.68243900 0.50000000 0.00000000 1.0
Re Re7 1 0.31756100 0.50000000 0.00000000 1.0
B B8 1 0.21941650 0.84487550 0.50000000 1.0
B B9 1 0.78058350 0.15512450 0.50000000 1.0
B B10 1 0.21941650 0.15512450 0.50000000 1.0
B B11 1 0.78058350 0.84487550 0.50000000 1.0
B B12 1 0.37193100 0.00000000 0.50000000 1.0
B B13 1 0.62806900 0.00000000 0.50000000 1.0
B B14 1 0.50000000 0.41092200 0.50000000 1.0
B B15 1 0.50000000 0.58907800 0.50000000 1.0
B B16 1 0.71941650 0.34487550 0.50000000 1.0
B B17 1 0.28058350 0.65512450 0.50000000 1.0
B B18 1 0.71941650 0.65512450 0.50000000 1.0
B B19 1 0.28058350 0.34487550 0.50000000 1.0
B B20 1 0.87193100 0.50000000 0.50000000 1.0
B B21 1 0.12806900 0.50000000 0.50000000 1.0
B B22 1 0.00000000 0.91092200 0.50000000 1.0
B B23 1 0.00000000 0.08907800 0.50000000 1.0
|
[
[
-2.5281228964835533e-16,
4.128738013676647,
0.7952145504387751
],
[
-1.0867294443821e-16,
1.7747638668369101,
3.8117000123013653
],
[
-6.594900462151888e-17,
1.077028979579013,
0.8404808859117486
],
[
3.7478699999999994,
4.826472900934545,
3.766433676828393
],
[
1.873935,
0.37954794290197763,
2.1843507799276094
],
[
1.8739349999999995,
5.52395393761158,
2.4225637828125315
],
[
1.8739349999999997,
2.2111034978294284,
-0.16268464161666474
],
[
1.8739349999999997,
3.692398382684129,
4.769599204356805
],
[
1.8739349999999997,
2.195695357921288,
1.7134543402345033
],
[
1.8739349999999997,
3.7078065225922696,
2.893460222505637
],
[
1.8739349999999997,
5.377629740001171,
-0.8051699486671454
],
[
1.873935,
0.5258721405123866,
5.412084511407286
]
] |
[
[
3.74787,
0,
2.2949084995601953e-16
],
[
-3.6148523408656544e-16,
5.9035018805135575,
-1.479045517259859
],
[
0,
0,
6.08596008
]
] |
[
90,
90,
75,
75,
5,
5,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.556587
| 0
| 0
| 65
| 65
|
[
"B",
"Re",
"Th"
] |
mp-1029573
|
mp-1029573
|
Ba3GaN3
|
# generated using pymatgen
data_Ba3GaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15490980
_cell_length_b 8.15490980
_cell_length_c 5.79815300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999842
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3GaN3
_chemical_formula_sum 'Ba6 Ga2 N6'
_cell_volume 333.93245770
_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 0.93417400 0.63822700 0.25000000 1
Ba Ba1 1 0.70405400 0.06582600 0.25000000 1
Ba Ba2 1 0.36177300 0.29594600 0.25000000 1
Ba Ba3 1 0.06582600 0.36177300 0.75000000 1
Ba Ba4 1 0.29594600 0.93417400 0.75000000 1
Ba Ba5 1 0.63822700 0.70405400 0.75000000 1
Ga Ga6 1 0.66666700 0.33333300 0.75000000 1
Ga Ga7 1 0.33333300 0.66666700 0.25000000 1
N N8 1 0.89039300 0.58148200 0.75000000 1
N N9 1 0.69109000 0.10960700 0.75000000 1
N N10 1 0.41851800 0.30891000 0.75000000 1
N N11 1 0.10960700 0.41851800 0.25000000 1
N N12 1 0.30891000 0.89039300 0.25000000 1
N N13 1 0.58148200 0.69109000 0.25000000 1
|
# generated using pymatgen
data_Ba3GaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15490980
_cell_length_b 8.15490980
_cell_length_c 5.79815300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3GaN3
_chemical_formula_sum 'Ba6 Ga2 N6'
_cell_volume 333.93245199
_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 0.93417400 0.63822700 0.25000000 1.0
Ba Ba1 1 0.70405300 0.06582600 0.25000000 1.0
Ba Ba2 1 0.36177300 0.29594700 0.25000000 1.0
Ba Ba3 1 0.06582600 0.36177300 0.75000000 1.0
Ba Ba4 1 0.29594700 0.93417400 0.75000000 1.0
Ba Ba5 1 0.63822700 0.70405300 0.75000000 1.0
Ga Ga6 1 0.66666667 0.33333333 0.75000000 1.0
Ga Ga7 1 0.33333333 0.66666667 0.25000000 1.0
N N8 1 0.89039300 0.58148200 0.75000000 1.0
N N9 1 0.69108900 0.10960700 0.75000000 1.0
N N10 1 0.41851800 0.30891100 0.75000000 1.0
N N11 1 0.10960700 0.41851800 0.25000000 1.0
N N12 1 0.30891100 0.89039300 0.25000000 1.0
N N13 1 0.58148200 0.69108900 0.25000000 1.0
|
[
[
4.34861475,
0.46488685438287614,
5.473086150352186
],
[
4.348614750000001,
2.090076945389274,
1.7435115026938157
],
[
4.348614750000002,
4.507388302680083,
5.015754619836449
],
[
1.4495382500000025,
6.597472310428522,
-1.3956314451052305
],
[
1.449538250000002,
4.972282219422122,
2.33394320255314
],
[
1.4495382500000003,
2.5549708621313134,
-0.9382999145894935
],
[
1.449538250000001,
2.3541197216037992,
4.077454835082318
],
[
4.348614750000002,
4.7082394432075985,
-1.298353633608943e-7
],
[
1.4495382499999996,
0.7740840009774835,
5.188850838201604
],
[
1.449538250000001,
2.1816333696018884,
2.1534017314464378
],
[
1.4495382500000016,
4.106634731872861,
4.890099703234411
],
[
4.348614750000003,
6.288275163833913,
-1.111396132954647
],
[
4.348614750000002,
4.880725795209508,
1.9240529738005192
],
[
4.348614750000001,
2.9557244329385366,
-0.8126449979874552
]
] |
[
[
5.798153,
0,
3.5503447562083117e-16
],
[
2.7038727238976783e-15,
7.062359164811396,
-4.077455094753044
],
[
0,
0,
8.1549098
]
] |
[
56,
56,
56,
56,
56,
56,
31,
31,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.645352
| 0.2805
| 0
| 176
| 176
|
[
"Ba",
"Ga",
"N"
] |
mp-1173247
|
mp-1173247
|
Sr3LaCu2HgBiO10
|
# generated using pymatgen
data_Sr3LaCu2HgBiO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82846519
_cell_length_b 7.74024454
_cell_length_c 9.59161012
_cell_angle_alpha 66.12025687
_cell_angle_beta 90.04643004
_cell_angle_gamma 89.80225043
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3LaCu2HgBiO10
_chemical_formula_sum 'Sr3 La1 Cu2 Hg1 Bi1 O10'
_cell_volume 259.89738291
_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 0.49667900 0.10422400 0.29769000 1
Sr Sr1 1 0.49816500 0.60132200 0.29362900 1
Sr Sr2 1 0.49741200 0.89840200 0.69827400 1
La La3 1 0.49985700 0.40159800 0.69836900 1
Cu Cu4 1 0.99790900 0.24552900 0.50795100 1
Cu Cu5 1 0.99757600 0.75457900 0.49356900 1
Hg Hg6 1 0.99532800 0.49743000 0.00369200 1
Bi Bi7 1 0.95766600 0.99654700 0.99984000 1
O O8 1 0.00356600 0.39395000 0.23560000 1
O O9 1 0.99681300 0.49327300 0.51614700 1
O O10 1 0.00096600 0.87543700 0.24569600 1
O O11 1 0.99639600 0.00319400 0.49404600 1
O O12 1 0.53382800 0.19345900 0.98888300 1
O O13 1 0.49802500 0.25158500 0.51014400 1
O O14 1 0.49758000 0.74331200 0.50153500 1
O O15 1 0.52434400 0.81867600 0.99488500 1
O O16 1 0.00311900 0.13296800 0.74908300 1
O O17 1 0.00476900 0.59451600 0.77096600 1
|
# generated using pymatgen
data_Sr3LaCu2HgBiO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82846519
_cell_length_b 7.74024454
_cell_length_c 9.58132585
_cell_angle_alpha 66.25955320
_cell_angle_beta 89.79376862
_cell_angle_gamma 89.80225043
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3LaCu2HgBiO10
_chemical_formula_sum 'Sr3 La1 Cu2 Hg1 Bi1 O10'
_cell_volume 259.89738285
_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 0.50332100 0.59808600 0.29769000 1.0
Sr Sr1 1 0.50183500 0.10504900 0.29362900 1.0
Sr Sr2 1 0.50258800 0.40332400 0.69827400 1.0
La La3 1 0.50014300 0.90003300 0.69836900 1.0
Cu Cu4 1 0.00209100 0.24652000 0.50795100 1.0
Cu Cu5 1 0.00242400 0.75185200 0.49356900 1.0
Hg Hg6 1 0.00467200 0.49887800 0.00369200 1.0
Bi Bi7 1 0.04233400 0.00361300 0.99984000 1.0
O O8 1 0.99643400 0.37045000 0.23560000 1.0
O O9 1 0.00318700 0.99058000 0.51614700 1.0
O O10 1 0.99903400 0.87886700 0.24569600 1.0
O O11 1 0.00360400 0.50276000 0.49404600 1.0
O O12 1 0.46617200 0.81765800 0.98888300 1.0
O O13 1 0.50197500 0.23827100 0.51014400 1.0
O O14 1 0.50242000 0.75515300 0.50153500 1.0
O O15 1 0.47565600 0.18643900 0.99488500 1.0
O O16 1 0.99688100 0.11794900 0.74908300 1.0
O O17 1 0.99523100 0.63451800 0.77096600 1.0
|
[
[
1.936203694380731,
4.237581296790732,
4.722942331601906
],
[
1.9228734520323936,
0.7442971038388616,
3.1476217512773923
],
[
1.930378989557989,
2.8576462899095185,
7.954145287766966
],
[
1.9287165420796992,
6.3769474746014,
9.502854760054467
],
[
0.011825882066647638,
1.7466527243320376,
5.635072705322906
],
[
0.020932482862544517,
5.3270499111410485,
7.071982395101155
],
[
0.025618178343528603,
3.5346690646167382,
1.5900305620790236
],
[
0.1621291904057215,
0.025598962733293117,
9.591634956155941
],
[
3.8205294747867193,
2.624726195557372,
3.4254790453152455
],
[
0.027553434213855872,
7.018494465636987,
8.032238680361784
],
[
3.8383629618546737,
6.22698133975144,
5.106565073674852
],
[
0.02158956797176217,
3.5621739562111605,
6.300354298500167
],
[
1.7973839303990167,
5.793301043614657,
12.029200887285555
],
[
1.9254741332379894,
1.6882066010032404,
5.63726771972891
],
[
1.9351885234245285,
5.35043827980493,
7.1654837862034775
],
[
1.8239101085630842,
1.32096457598467,
10.119848849614822
],
[
3.8183274797687554,
0.8356966663241907,
7.558495451441373
],
[
3.8200164364063314,
4.495710665819065,
9.377861072959192
]
] |
[
[
3.8284403896124197,
0,
0.013780211393094991
],
[
0.015498187619536932,
7.085237401963483,
3.116176551962047
],
[
0,
0,
9.581325850940738
]
] |
[
38,
38,
38,
57,
29,
29,
80,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.203173
| 0
| 0.027089
| 1
| 1
|
[
"Bi",
"Cu",
"Hg",
"La",
"O",
"Sr"
] |
mp-1078223
|
mp-1078223
|
Eu(Ag2Sb)2
|
# generated using pymatgen
data_Eu(Ag2Sb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65775942
_cell_length_b 8.65775942
_cell_length_c 8.65775989
_cell_angle_alpha 32.09989243
_cell_angle_beta 32.09989243
_cell_angle_gamma 32.09989474
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(Ag2Sb)2
_chemical_formula_sum 'Eu1 Ag4 Sb2'
_cell_volume 162.84617974
_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 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.85797800 0.85797800 0.85797800 1
Ag Ag2 1 0.14202200 0.14202200 0.14202200 1
Ag Ag3 1 0.56645700 0.56645700 0.56645700 1
Ag Ag4 1 0.43354300 0.43354300 0.43354300 1
Sb Sb5 1 0.74084700 0.74084700 0.74084700 1
Sb Sb6 1 0.25915300 0.25915300 0.25915300 1
|
# generated using pymatgen
data_Eu(Ag2Sb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78731190
_cell_length_b 4.78731190
_cell_length_c 24.61414519
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(Ag2Sb)2
_chemical_formula_sum 'Eu3 Ag12 Sb6'
_cell_volume 488.53854689
_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
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu1 1 0.66666667 0.33333333 0.33333333 1.0
Eu Eu2 1 0.33333333 0.66666667 0.66666667 1.0
Ag Ag3 1 0.66666667 0.33333333 0.19131133 1.0
Ag Ag4 1 0.00000000 0.00000000 0.14202200 1.0
Ag Ag5 1 0.33333333 0.66666667 0.23312367 1.0
Ag Ag6 1 0.33333333 0.66666667 0.10020967 1.0
Ag Ag7 1 0.33333333 0.66666667 0.52464467 1.0
Ag Ag8 1 0.66666667 0.33333333 0.47535533 1.0
Ag Ag9 1 0.00000000 0.00000000 0.56645700 1.0
Ag Ag10 1 0.00000000 0.00000000 0.43354300 1.0
Ag Ag11 1 0.00000000 0.00000000 0.85797800 1.0
Ag Ag12 1 0.33333333 0.66666667 0.80868867 1.0
Ag Ag13 1 0.66666667 0.33333333 0.89979033 1.0
Ag Ag14 1 0.66666667 0.33333333 0.76687633 1.0
Sb Sb15 1 0.66666667 0.33333333 0.07418033 1.0
Sb Sb16 1 0.00000000 0.00000000 0.25915300 1.0
Sb Sb17 1 0.33333333 0.66666667 0.40751367 1.0
Sb Sb18 1 0.66666667 0.33333333 0.59248633 1.0
Sb Sb19 1 0.00000000 0.00000000 0.74084700 1.0
Sb Sb20 1 0.33333333 0.66666667 0.92581967 1.0
|
[
[
0,
0,
0
],
[
5.757608832029157,
3.507709244013401,
5.959970941390345
],
[
0.953063040710187,
0.5806347974578265,
5.344935863912384
],
[
3.8013070570163094,
2.3158711006996664,
4.10226859817245
],
[
2.909364815723033,
1.77247294077156,
7.2026382071302795
],
[
4.971581124903324,
3.028837418091834,
8.692184197080788
],
[
1.7390907478360191,
1.059506623379393,
2.612722608221938
]
] |
[
[
4.6007072880321305,
0,
1.3235734576513662
],
[
2.109964584707213,
4.088344041471227,
1.3235734576513662
],
[
0,
0,
8.65775989
]
] |
[
63,
47,
47,
47,
47,
51,
51
] |
[
1,
1,
1
] | -0.364689
| 0
| 0
| 166
| 166
|
[
"Ag",
"Eu",
"Sb"
] |
mp-998599
|
mp-998599
|
KCaBr3
|
# generated using pymatgen
data_KCaBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52728271
_cell_length_b 7.52728271
_cell_length_c 10.85699100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.73292701
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCaBr3
_chemical_formula_sum 'K2 Ca2 Br6'
_cell_volume 337.43966922
_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 0.74386700 0.25613300 0.75000000 1
K K1 1 0.25613300 0.74386700 0.25000000 1
Ca Ca2 1 0.00000000 0.00000000 0.50000000 1
Ca Ca3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.63179300 0.36820700 0.44464500 1
Br Br5 1 0.36820700 0.63179300 0.94464500 1
Br Br6 1 0.63179300 0.36820700 0.05535500 1
Br Br7 1 0.36820700 0.63179300 0.55535500 1
Br Br8 1 0.07073700 0.92926300 0.75000000 1
Br Br9 1 0.92926300 0.07073700 0.25000000 1
|
# generated using pymatgen
data_KCaBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30935800
_cell_length_b 14.42461000
_cell_length_c 10.85699100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCaBr3
_chemical_formula_sum 'K4 Ca4 Br12'
_cell_volume 674.87933835
_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 0.25613300 0.25000000 1.0
K K1 1 0.50000000 0.24386700 0.75000000 1.0
K K2 1 0.50000000 0.75613300 0.25000000 1.0
K K3 1 0.00000000 0.74386700 0.75000000 1.0
Ca Ca4 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca5 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca6 1 0.50000000 0.50000000 0.00000000 1.0
Ca Ca7 1 0.50000000 0.50000000 0.50000000 1.0
Br Br8 1 0.00000000 0.36820700 0.94464500 1.0
Br Br9 1 0.50000000 0.13179300 0.44464500 1.0
Br Br10 1 0.00000000 0.36820700 0.55535500 1.0
Br Br11 1 0.50000000 0.13179300 0.05535500 1.0
Br Br12 1 0.50000000 0.42926300 0.25000000 1.0
Br Br13 1 0.00000000 0.07073700 0.75000000 1.0
Br Br14 1 0.50000000 0.86820700 0.94464500 1.0
Br Br15 1 0.00000000 0.63179300 0.44464500 1.0
Br Br16 1 0.50000000 0.86820700 0.55535500 1.0
Br Br17 1 0.00000000 0.63179300 0.05535500 1.0
Br Br18 1 0.00000000 0.92926300 0.25000000 1.0
Br Br19 1 0.50000000 0.57073700 0.75000000 1.0
|
[
[
-6.536510629238954e-16,
3.6946186327947714,
2.7142477500000006
],
[
2.154678999916107,
3.517686366550824,
8.142743250000002
],
[
0,
0,
5.4284955
],
[
0,
0,
0
],
[
-7.530956639325627e-16,
5.311242373788087,
6.0294842368050015
],
[
2.154678999916106,
1.9010626255575083,
0.6009887368050014
],
[
-7.530956639325627e-16,
5.311242373788087,
10.256002263195
],
[
2.154678999916106,
1.9010626255575083,
4.827506763195001
],
[
2.154678999916107,
6.191951361868176,
2.7142477500000015
],
[
-9.975715330115744e-16,
1.0203536374774194,
8.14274325
]
] |
[
[
4.309357999832214,
0,
1.2207417685969952e-15
],
[
-2.1546789999161073,
7.212304999345595,
4.609131338539357e-16
],
[
0,
0,
10.856991
]
] |
[
19,
19,
20,
20,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -2.273622
| 4.416
| 0
| 63
| 63
|
[
"Br",
"Ca",
"K"
] |
mp-1069658
|
mp-1069658
|
EuGe3Rh
|
# generated using pymatgen
data_EuGe3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98046615
_cell_length_b 5.98046615
_cell_length_c 5.98046615
_cell_angle_alpha 136.33384667
_cell_angle_beta 136.33384667
_cell_angle_gamma 63.46462322
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuGe3Rh
_chemical_formula_sum 'Eu1 Ge3 Rh1'
_cell_volume 100.64868177
_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 0.00055800 0.00055800 0.00000000 1
Ge Ge1 1 0.24548700 0.74548700 0.50000000 1
Ge Ge2 1 0.74548700 0.24548700 0.50000000 1
Ge Ge3 1 0.58587100 0.58587100 0.00000000 1
Rh Rh4 1 0.34839700 0.34839700 0.00000000 1
|
# generated using pymatgen
data_EuGe3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44831600
_cell_length_b 4.44831600
_cell_length_c 10.17294800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuGe3Rh
_chemical_formula_sum 'Eu2 Ge6 Rh2'
_cell_volume 201.29736354
_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 0.00000000 0.00000000 0.00055800 1.0
Eu Eu1 1 0.50000000 0.50000000 0.50055800 1.0
Ge Ge2 1 0.00000000 0.50000000 0.24548700 1.0
Ge Ge3 1 0.50000000 0.00000000 0.24548700 1.0
Ge Ge4 1 0.50000000 0.50000000 0.08587100 1.0
Ge Ge5 1 0.50000000 0.00000000 0.74548700 1.0
Ge Ge6 1 0.00000000 0.50000000 0.74548700 1.0
Ge Ge7 1 0.00000000 0.00000000 0.58587100 1.0
Rh Rh8 1 0.00000000 0.00000000 0.34839700 1.0
Rh Rh9 1 0.50000000 0.50000000 0.84839700 1.0
|
[
[
0.0019342762507296397,
0.002274242164958729,
0.004827950579216872
],
[
0.5195676049245811,
3.038383456682057,
1.296839951278347
],
[
2.9155891572448698,
1.0005320543892893,
1.2968399512106485
],
[
2.030889536364201,
2.3878360778253325,
-0.9113689568165452
],
[
1.20769900165852,
1.4199626300091868,
3.0144148708735123
]
] |
[
[
4.129243999210646,
0,
-1.6543455593715772
],
[
-0.6627991054299306,
4.075702804585536,
-1.6543455592361802
],
[
0,
0,
5.98046615
]
] |
[
63,
32,
32,
32,
45
] |
[
1,
1,
1
] | -0.630383
| 0
| 0
| 107
| 107
|
[
"Eu",
"Ge",
"Rh"
] |
mp-20982
|
mp-20982
|
K3Cu2F7
|
# generated using pymatgen
data_K3Cu2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.02344092
_cell_length_b 11.02344092
_cell_length_c 11.02344092
_cell_angle_alpha 158.61006037
_cell_angle_beta 158.61006037
_cell_angle_gamma 30.43100163
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Cu2F7
_chemical_formula_sum 'K3 Cu2 F7'
_cell_volume 178.06488907
_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 0.31621100 0.31621100 0.00000000 1
K K1 1 0.68378900 0.68378900 0.00000000 1
K K2 1 0.50000000 0.50000000 0.00000000 1
Cu Cu3 1 0.09597500 0.09597500 0.00000000 1
Cu Cu4 1 0.90402500 0.90402500 0.00000000 1
F F5 1 0.90532300 0.40532300 0.50000000 1
F F6 1 0.40532300 0.90532300 0.50000000 1
F F7 1 0.09467700 0.59467700 0.50000000 1
F F8 1 0.59467700 0.09467700 0.50000000 1
F F9 1 0.00000000 0.00000000 0.00000000 1
F F10 1 0.19130600 0.19130600 0.00000000 1
F F11 1 0.80869400 0.80869400 0.00000000 1
|
# generated using pymatgen
data_K3Cu2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09146800
_cell_length_b 4.09146800
_cell_length_c 21.27404000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Cu2F7
_chemical_formula_sum 'K6 Cu4 F14'
_cell_volume 356.12977839
_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 0.00000000 0.00000000 0.68378900 1.0
K K1 1 0.50000000 0.50000000 0.81621100 1.0
K K2 1 0.50000000 0.50000000 0.00000000 1.0
K K3 1 0.50000000 0.50000000 0.18378900 1.0
K K4 1 0.00000000 0.00000000 0.31621100 1.0
K K5 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu6 1 0.00000000 0.00000000 0.90402500 1.0
Cu Cu7 1 0.50000000 0.50000000 0.59597500 1.0
Cu Cu8 1 0.50000000 0.50000000 0.40402500 1.0
Cu Cu9 1 0.00000000 0.00000000 0.09597500 1.0
F F10 1 0.50000000 0.00000000 0.59467700 1.0
F F11 1 0.00000000 0.50000000 0.59467700 1.0
F F12 1 0.00000000 0.50000000 0.90532300 1.0
F F13 1 0.50000000 0.00000000 0.90532300 1.0
F F14 1 0.00000000 0.00000000 0.00000000 1.0
F F15 1 0.00000000 0.00000000 0.80869400 1.0
F F16 1 0.50000000 0.50000000 0.69130600 1.0
F F17 1 0.00000000 0.50000000 0.09467700 1.0
F F18 1 0.50000000 0.00000000 0.09467700 1.0
F F19 1 0.50000000 0.00000000 0.40532300 1.0
F F20 1 0.00000000 0.50000000 0.40532300 1.0
F F21 1 0.50000000 0.50000000 0.50000000 1.0
F F22 1 0.50000000 0.50000000 0.30869400 1.0
F F23 1 0.00000000 0.00000000 0.19130600 1.0
|
[
[
1.2259481662072333,
1.2704843254026452,
6.491271023871985
],
[
2.651045885888465,
2.7473528953222663,
3.013577786314454
],
[
1.9384970260478493,
2.0089186103624557,
-0.7592960549067809
],
[
0.3720945041498847,
0.38561192725907345,
1.9702026068546437
],
[
3.504899547945814,
3.6322252934658383,
7.5346462033317945
],
[
3.581632605732131,
1.6285218358158828,
7.940939950851134
],
[
1.4997341406708884,
3.6374404461783394,
7.9409399508588
],
[
0.2953614463635678,
2.389315384909028,
1.5639088593353034
],
[
2.3772599114248103,
0.38039677454657245,
1.5639088593276387
],
[
0,
0,
0
],
[
0.7416922241302197,
0.768636367348,
3.927184995123047
],
[
3.135301827965479,
3.249200853376912,
5.57766381506339
]
] |
[
[
4.020395491109092,
0,
-0.7592960549144456
],
[
-0.1434014390133933,
4.017837220724912,
-0.7592960548991161
],
[
0,
0,
11.02344092
]
] |
[
19,
19,
19,
29,
29,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.462075
| 0
| 0.006425
| 139
| 139
|
[
"Cu",
"F",
"K"
] |
mp-569824
|
mp-569824
|
Te2WCl6
|
# generated using pymatgen
data_Te2WCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69974000
_cell_length_b 7.83180053
_cell_length_c 11.54732167
_cell_angle_alpha 102.23461798
_cell_angle_beta 103.92069496
_cell_angle_gamma 88.46552791
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2WCl6
_chemical_formula_sum 'Te4 W2 Cl12'
_cell_volume 574.56020648
_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
Te Te0 1 0.73623800 0.85204100 0.49431400 1
Te Te1 1 0.61693800 0.09549900 0.67193700 1
Te Te2 1 0.26376200 0.14795900 0.50568600 1
Te Te3 1 0.38306200 0.90450100 0.32806300 1
W W4 1 0.79129100 0.32906100 0.19569100 1
W W5 1 0.20870900 0.67093900 0.80430900 1
Cl Cl6 1 0.73017600 0.36959700 0.39116200 1
Cl Cl7 1 0.85931600 0.28869700 0.00497300 1
Cl Cl8 1 0.87878100 0.55226000 0.71700000 1
Cl Cl9 1 0.66522100 0.60858200 0.18155400 1
Cl Cl10 1 0.53218400 0.79663200 0.88796400 1
Cl Cl11 1 0.14068400 0.71130300 0.99502700 1
Cl Cl12 1 0.07969200 0.95155800 0.78253800 1
Cl Cl13 1 0.26982400 0.63040300 0.60883800 1
Cl Cl14 1 0.33477900 0.39141800 0.81844600 1
Cl Cl15 1 0.92030800 0.04844200 0.21746200 1
Cl Cl16 1 0.46781600 0.20336800 0.11203600 1
Cl Cl17 1 0.12121900 0.44774000 0.28300000 1
|
# generated using pymatgen
data_Te2WCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69974000
_cell_length_b 7.83180053
_cell_length_c 11.54732167
_cell_angle_alpha 102.23461798
_cell_angle_beta 103.92069496
_cell_angle_gamma 88.46552791
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2WCl6
_chemical_formula_sum 'Te4 W2 Cl12'
_cell_volume 574.56020692
_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
Te Te0 1 0.73623800 0.85204100 0.49431400 1.0
Te Te1 1 0.61693800 0.09549900 0.67193700 1.0
Te Te2 1 0.26376200 0.14795900 0.50568600 1.0
Te Te3 1 0.38306200 0.90450100 0.32806300 1.0
W W4 1 0.79129100 0.32906100 0.19569100 1.0
W W5 1 0.20870900 0.67093900 0.80430900 1.0
Cl Cl6 1 0.73017600 0.36959700 0.39116200 1.0
Cl Cl7 1 0.85931600 0.28869700 0.00497300 1.0
Cl Cl8 1 0.87878100 0.55226000 0.71700000 1.0
Cl Cl9 1 0.66522100 0.60858200 0.18155400 1.0
Cl Cl10 1 0.53218400 0.79663200 0.88796400 1.0
Cl Cl11 1 0.14068400 0.71130300 0.99502700 1.0
Cl Cl12 1 0.07969200 0.95155800 0.78253800 1.0
Cl Cl13 1 0.26982400 0.63040300 0.60883800 1.0
Cl Cl14 1 0.33477900 0.39141800 0.81844600 1.0
Cl Cl15 1 0.92030800 0.04844200 0.21746200 1.0
Cl Cl16 1 0.46781600 0.20336800 0.11203600 1.0
Cl Cl17 1 0.12121900 0.44774000 0.28300000 1.0
|
[
[
1.6863395767916993,
1.132098370379,
6.378702508235569
],
[
2.314393748477217,
6.9207287701740094,
9.877678325701075
],
[
4.621330602796683,
6.519334596719995,
8.440111971929927
],
[
3.9932764311111657,
0.7307041969249862,
4.941136154464422
],
[
1.2261958167546905,
5.133644783512433,
3.709650082987821
],
[
5.081474362833693,
2.5177881835865623,
11.109164397177675
],
[
1.6315411241810085,
4.823486296758109,
5.9980459071715195
],
[
0.7759486032298435,
5.442487223796418,
1.4647155767095694
],
[
0.7008411918978933,
3.425852596688905,
9.21791658812965
],
[
2.100614138943818,
2.9949085891159553,
3.2856920571113912
],
[
3.0024746971910976,
1.5560566196529877,
11.345163975858792
],
[
5.53172157635854,
2.208945743302579,
13.354098903455926
],
[
5.975271361788043,
0.3706507157922095,
10.599981807695748
],
[
4.676129055407373,
2.8279466703408866,
8.820768572993975
],
[
4.207056040644566,
4.656524377983041,
11.533122423054104
],
[
0.3323988178003398,
7.280782251306786,
4.218832672469747
],
[
3.3051954823972856,
6.095376347446008,
3.473650504306703
],
[
5.6068289876904895,
4.225580370410092,
5.600897892035846
]
] |
[
[
6.502966284897475,
0,
1.6118143705423205
],
[
-0.19529610530909206,
7.651432967098996,
1.6596784396231752
],
[
0,
0,
11.54732167
]
] |
[
52,
52,
52,
52,
74,
74,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.048732
| 0
| 0.024232
| 2
| 2
|
[
"Cl",
"Te",
"W"
] |
mp-1520629
|
mp-1520629
|
Sr2TbBiO6
|
# generated using pymatgen
data_Sr2TbBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09600355
_cell_length_b 6.09600355
_cell_length_c 6.09600355
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TbBiO6
_chemical_formula_sum 'Sr2 Tb1 Bi1 O6'
_cell_volume 160.18455401
_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 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Tb Tb2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.75615149 0.24384851 0.24384851 1
O O5 1 0.24384851 0.75615149 0.75615149 1
O O6 1 0.75615149 0.24384851 0.75615149 1
O O7 1 0.24384851 0.75615149 0.24384851 1
O O8 1 0.75615149 0.75615149 0.24384851 1
O O9 1 0.24384851 0.24384851 0.75615149 1
|
# generated using pymatgen
data_Sr2TbBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62105090
_cell_length_b 8.62105090
_cell_length_c 8.62105090
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TbBiO6
_chemical_formula_sum 'Sr8 Tb4 Bi4 O24'
_cell_volume 640.73821530
_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 0.75000000 0.25000000 0.75000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Tb Tb8 1 0.00000000 0.50000000 0.00000000 1.0
Tb Tb9 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb10 1 0.50000000 0.50000000 0.50000000 1.0
Tb Tb11 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.24384851 0.00000000 1.0
O O17 1 0.00000000 0.75615149 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.25615149 1.0
O O19 1 0.00000000 0.50000000 0.74384851 1.0
O O20 1 0.75615149 0.00000000 0.00000000 1.0
O O21 1 0.74384851 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.74384851 0.50000000 1.0
O O23 1 0.00000000 0.25615149 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.75615149 1.0
O O25 1 0.00000000 0.00000000 0.24384851 1.0
O O26 1 0.75615149 0.50000000 0.50000000 1.0
O O27 1 0.74384851 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.24384851 0.50000000 1.0
O O29 1 0.50000000 0.75615149 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.75615149 1.0
O O31 1 0.50000000 0.50000000 0.24384851 1.0
O O32 1 0.25615149 0.00000000 0.50000000 1.0
O O33 1 0.24384851 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.74384851 0.00000000 1.0
O O35 1 0.50000000 0.25615149 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.25615149 1.0
O O37 1 0.50000000 0.00000000 0.74384851 1.0
O O38 1 0.25615149 0.50000000 0.00000000 1.0
O O39 1 0.24384851 0.00000000 0.00000000 1.0
|
[
[
5.279293935860121,
3.73302454192371,
9.144005325
],
[
1.7597646452867053,
1.244341513974572,
3.0480017750000004
],
[
3.519529290573414,
2.4886830279491403,
6.096003550000001
],
[
0,
0,
0
],
[
2.6179966186943906,
3.763642759442908,
4.534503157622211
],
[
4.421061962452437,
1.2137232964553735,
7.657503942377789
],
[
4.421061962452437,
1.2137232964553735,
4.534503157622211
],
[
2.617996618694392,
3.763642759442908,
7.65750394237779
],
[
5.32259463433146,
3.7636427594429085,
6.09600355
],
[
1.7164639468153686,
1.2137232964553724,
6.09600355
]
] |
[
[
5.279293935860121,
0,
3.048001775000001
],
[
1.7597646452867068,
4.977366055898279,
3.0480017750000004
],
[
0,
0,
6.096003549999999
]
] |
[
38,
38,
65,
83,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.747313
| 2.0184
| 0.06814
| 225
| 225
|
[
"Bi",
"O",
"Sr",
"Tb"
] |
mp-1274975
|
mp-1274975
|
V3(O2F)2
|
# generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66779012
_cell_length_b 9.23725332
_cell_length_c 4.67650760
_cell_angle_alpha 90.39818478
_cell_angle_beta 89.99057546
_cell_angle_gamma 90.02275318
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3(O2F)2
_chemical_formula_sum 'V6 O8 F4'
_cell_volume 201.63470814
_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 0.49813900 0.50212900 0.49291500 1
V V1 1 0.02243500 0.65872900 0.03019100 1
V V2 1 0.52751600 0.84457600 0.45726300 1
V V3 1 0.00164000 0.00211800 0.99332100 1
V V4 1 0.97278400 0.34461700 0.95689700 1
V V5 1 0.47738500 0.15875700 0.52979300 1
O O6 1 0.80808900 0.49526000 0.20085100 1
O O7 1 0.30303700 0.99474500 0.30317100 1
O O8 1 0.69171000 0.99526400 0.70147300 1
O O9 1 0.19721400 0.49468800 0.80302900 1
O O10 1 0.80650400 0.83173000 0.20144000 1
O O11 1 0.31752900 0.67184200 0.31526700 1
O O12 1 0.69353300 0.33161000 0.70073400 1
O O13 1 0.18264500 0.17190300 0.81528900 1
F F14 1 0.79248900 0.17235200 0.20326400 1
F F15 1 0.28632500 0.32871900 0.29581100 1
F F16 1 0.70778700 0.67236200 0.70322700 1
F F17 1 0.21323800 0.82859900 0.79606300 1
|
# generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67650760
_cell_length_b 4.66779012
_cell_length_c 10.32454140
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.53426418
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3(O2F)2
_chemical_formula_sum 'V6 O8 F4'
_cell_volume 201.63472670
_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 0.99078600 0.74800100 0.49787100 1.0
V V1 1 0.37146200 0.27229700 0.34127100 1.0
V V2 1 0.61268700 0.77737800 0.15542400 1.0
V V3 1 0.99078600 0.25199900 0.99787100 1.0
V V4 1 0.61268700 0.22262200 0.65542400 1.0
V V5 1 0.37146200 0.72770300 0.84127100 1.0
O O6 1 0.70559100 0.05795100 0.50474000 1.0
O O7 1 0.30842600 0.55289900 0.00525500 1.0
O O8 1 0.70559100 0.94204900 0.00474000 1.0
O O9 1 0.30842600 0.44710100 0.50525500 1.0
O O10 1 0.36971000 0.05636600 0.16827000 1.0
O O11 1 0.64342500 0.56739100 0.32815800 1.0
O O12 1 0.36971000 0.94363400 0.66827000 1.0
O O13 1 0.64342500 0.43260900 0.82815800 1.0
F F14 1 0.03091200 0.04235100 0.82764800 1.0
F F15 1 0.96709200 0.53618700 0.67128100 1.0
F F16 1 0.03091200 0.95764900 0.32764800 1.0
F F17 1 0.96709200 0.46381300 0.17128100 1.0
|
[
[
2.3255809251812187,
2.3050650480233763,
4.615903549377415
],
[
0.10474469741549493,
0.14118502959916773,
3.1534294649939167
],
[
2.4626796200801526,
2.1383422274719033,
1.4515296352693114
],
[
0.008406452734733054,
4.645160968052561,
9.249974552922106
],
[
4.541474915061601,
4.474827970863993,
6.086840930459431
],
[
2.228733508572683,
2.4775211283638128,
7.788877751649908
],
[
3.7721414623030283,
0.9392585333384929,
4.670436774976791
],
[
1.4147423000966917,
1.4177472295919078,
0.05895647981737511
],
[
3.2292873937305258,
3.2803645546029276,
0.06782753404618619
],
[
0.9211608423102489,
3.7552804853761077,
4.694158768788148
],
[
3.764743461024024,
0.9420129297623911,
1.5623943546999872
],
[
1.4823970577381365,
1.4743128987658842,
3.0421132690027184
],
[
3.237796215521132,
3.2769086989878837,
6.198147010781459
],
[
0.8531650860085722,
3.812613083265737,
7.676177022742419
],
[
3.6993257671948157,
0.9505426735267208,
7.653269274812838
],
[
1.3367286311803872,
1.3833289652796992,
6.210937182864239
],
[
3.30433277617362,
3.2885669507447233,
3.0506419115021406
],
[
0.9959522367070579,
3.722704720539308,
1.6095415852118093
]
] |
[
[
4.667789751938613,
0,
0.0018536629907752115
],
[
0.0007563290633679618,
4.676394607636969,
0.03249976135263423
],
[
0,
0,
9.23725332
]
] |
[
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.71707
| 1.4952
| 0.011711
| 7
| 7
|
[
"F",
"O",
"V"
] |
mp-2715
|
mp-2715
|
CoAs2
|
# generated using pymatgen
data_CoAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89121300
_cell_length_b 5.93826500
_cell_length_c 5.99373573
_cell_angle_alpha 63.99729643
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAs2
_chemical_formula_sum 'Co4 As8'
_cell_volume 188.45691666
_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
Co Co0 1 0.99950500 0.27182400 0.71443700 1
Co Co1 1 0.49950500 0.72817600 0.78556300 1
Co Co2 1 0.00049500 0.72817600 0.28556300 1
Co Co3 1 0.50049500 0.27182400 0.21443700 1
As As4 1 0.63609500 0.34307200 0.82543000 1
As As5 1 0.13609500 0.65692800 0.67457000 1
As As6 1 0.36390500 0.65692800 0.17457000 1
As As7 1 0.86390500 0.34307200 0.32543000 1
As As8 1 0.36602700 0.15339900 0.63210800 1
As As9 1 0.86602700 0.84660100 0.86789200 1
As As10 1 0.63397300 0.84660100 0.36789200 1
As As11 1 0.13397300 0.15339900 0.13210800 1
|
# generated using pymatgen
data_CoAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93826500
_cell_length_b 5.89121300
_cell_length_c 5.99373573
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.00270357
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAs2
_chemical_formula_sum 'Co4 As8'
_cell_volume 188.45691674
_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
Co Co0 1 0.72817600 0.00049500 0.71443700 1.0
Co Co1 1 0.27182400 0.50049500 0.78556300 1.0
Co Co2 1 0.27182400 0.99950500 0.28556300 1.0
Co Co3 1 0.72817600 0.49950500 0.21443700 1.0
As As4 1 0.65692800 0.36390500 0.82543000 1.0
As As5 1 0.34307200 0.86390500 0.67457000 1.0
As As6 1 0.34307200 0.63609500 0.17457000 1.0
As As7 1 0.65692800 0.13609500 0.32543000 1.0
As As8 1 0.84660100 0.63397300 0.63210800 1.0
As As9 1 0.15339900 0.13397300 0.86789200 1.0
As As10 1 0.15339900 0.36602700 0.36789200 1.0
As As11 1 0.84660100 0.86602700 0.13210800 1.0
|
[
[
0.0029161504349998982,
3.8863877336297845,
2.3864016112367312
],
[
2.9485226504349993,
1.4507666543612843,
4.000786102853601
],
[
5.888296849564999,
1.4507666543612843,
1.0039182378536007
],
[
2.9426903495649994,
3.8863877336297845,
-0.6104662537632679
],
[
2.1438418667649994,
3.506126157794197,
3.237152495799674
],
[
5.089448366765,
1.8310282301968723,
3.150035218290659
],
[
3.747371133234999,
1.8310282301968723,
0.15316735329065853
],
[
0.8017646332349995,
3.506126157794197,
0.2402846307996739
],
[
3.7348699792489994,
4.518440242027627,
1.5846338166248346
],
[
0.7892634792489993,
0.8187141459634418,
4.802553897465498
],
[
2.1563430207509997,
0.8187141459634418,
1.8056860324654984
],
[
5.101949520751,
4.518440242027627,
-1.4122340483751654
]
] |
[
[
5.891213,
0,
3.607327571772638e-16
],
[
-3.268064518904257e-16,
5.3371543879910694,
-2.603415880909668
],
[
0,
0,
5.99373573
]
] |
[
27,
27,
27,
27,
33,
33,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.32579
| 0.171
| 0
| 14
| 14
|
[
"Co",
"As"
] |
mp-753493
|
mp-753493
|
CeU5O12
|
# generated using pymatgen
data_CeU5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65520658
_cell_length_b 6.65520658
_cell_length_c 6.65455686
_cell_angle_alpha 80.40553513
_cell_angle_beta 80.40553513
_cell_angle_gamma 119.99765964
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeU5O12
_chemical_formula_sum 'Ce1 U5 O12'
_cell_volume 240.66145067
_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 0.50000000 0.50000000 0.50000000 1
U U1 1 0.83330100 0.16669900 0.50000000 1
U U2 1 0.16669900 0.83330100 0.50000000 1
U U3 1 0.66663500 0.33336500 0.00000000 1
U U4 1 0.00000000 0.00000000 0.00000000 1
U U5 1 0.33336500 0.66663500 0.00000000 1
O O6 1 0.11565800 0.11565800 0.62927400 1
O O7 1 0.70775200 0.04216200 0.87667100 1
O O8 1 0.95783800 0.29224800 0.12332900 1
O O9 1 0.37076100 0.37076100 0.88422800 1
O O10 1 0.04216200 0.70775200 0.87667100 1
O O11 1 0.54281200 0.20198200 0.37076300 1
O O12 1 0.88434200 0.88434200 0.37072600 1
O O13 1 0.45718800 0.79801800 0.62923700 1
O O14 1 0.62923900 0.62923900 0.11577200 1
O O15 1 0.29224800 0.95783800 0.12332900 1
O O16 1 0.79801800 0.45718800 0.62923700 1
O O17 1 0.20198200 0.54281200 0.37076300 1
|
# generated using pymatgen
data_CeU5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65544200
_cell_length_b 11.52702001
_cell_length_c 6.65455686
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.47133369
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeU5O12
_chemical_formula_sum 'Ce2 U10 O24'
_cell_volume 481.32290175
_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 0.00000000 0.50000000 1.0
Ce Ce1 1 0.00000000 0.50000000 0.50000000 1.0
U U2 1 0.50000000 0.66669900 0.50000000 1.0
U U3 1 0.50000000 0.33330100 0.50000000 1.0
U U4 1 0.50000000 0.83333333 0.00000000 1.0
U U5 1 0.00000000 0.00000000 0.00000000 1.0
U U6 1 0.50000000 0.16666667 0.00000000 1.0
U U7 1 0.00000000 0.16669900 0.50000000 1.0
U U8 1 0.00000000 0.83330100 0.50000000 1.0
U U9 1 0.00000000 0.33333333 0.00000000 1.0
U U10 1 0.50000000 0.50000000 0.00000000 1.0
U U11 1 0.00000000 0.66666667 0.00000000 1.0
O O12 1 0.88434200 0.00000000 0.62927400 1.0
O O13 1 0.62504300 0.66720500 0.87667100 1.0
O O14 1 0.37495700 0.66720500 0.12332900 1.0
O O15 1 0.62923900 0.00000000 0.88422800 1.0
O O16 1 0.62504300 0.33279500 0.87667100 1.0
O O17 1 0.62760300 0.82958500 0.37076300 1.0
O O18 1 0.11565800 0.00000000 0.37072600 1.0
O O19 1 0.37239700 0.17041500 0.62923700 1.0
O O20 1 0.37076100 0.00000000 0.11577200 1.0
O O21 1 0.37495700 0.33279500 0.12332900 1.0
O O22 1 0.37239700 0.82958500 0.62923700 1.0
O O23 1 0.62760300 0.17041500 0.37076300 1.0
O O24 1 0.38434200 0.50000000 0.62927400 1.0
O O25 1 0.12504300 0.16720500 0.87667100 1.0
O O26 1 0.87495700 0.16720500 0.12332900 1.0
O O27 1 0.12923900 0.50000000 0.88422800 1.0
O O28 1 0.12504300 0.83279500 0.87667100 1.0
O O29 1 0.12760300 0.32958500 0.37076300 1.0
O O30 1 0.61565800 0.50000000 0.37072600 1.0
O O31 1 0.87239700 0.67041500 0.62923700 1.0
O O32 1 0.87076100 0.50000000 0.11577200 1.0
O O33 1 0.87495700 0.83279500 0.12332900 1.0
O O34 1 0.87239700 0.32958500 0.62923700 1.0
O O35 1 0.12760300 0.67041500 0.37076300 1.0
|
[
[
2.4370198694350695,
2.7555835940187765,
1.1093502421218928
],
[
2.9994433536801104,
0.9187060590786723,
4.43655228635688
],
[
1.874596385190029,
4.592461128958881,
-2.217851802113095
],
[
5.998995828100876,
1.837055729345851,
2.218543532527705
],
[
0,
0,
0
],
[
5.436517783485508,
3.674111458691702,
-1.1089812816142546
],
[
2.2373437058842294,
0.6374105746340473,
-0.02629521029243421
],
[
0.7380744132970017,
0.2323618309820393,
4.4331583744141625
],
[
5.259104610719766,
1.610627588369599,
4.429843832963862
],
[
0.13400018629318905,
2.0433258578039917,
1.1054256592173788
],
[
-0.3850648718496275,
3.9005395996679546,
-2.211143348720078
],
[
3.7878908140238474,
1.1131565709742013,
2.2425467639883756
],
[
2.6366960329859093,
4.873756613403506,
2.244995694536219
],
[
1.0861489248462908,
4.398010617063352,
-0.023846279744590238
],
[
4.74003955257695,
3.467841330233562,
1.1132748250264062
],
[
4.135965325573137,
5.278805357055513,
-2.2144578901703778
],
[
1.6612771006850602,
2.519639504364513,
3.378514567467422
],
[
3.2127626381850787,
2.9915276836730404,
-1.1598140832236365
]
] |
[
[
6.5614738727162445,
0,
-1.1091382333303348
],
[
-1.6874341338461054,
5.511167188037554,
-3.32736786242588
],
[
0,
0,
6.65520658
]
] |
[
58,
92,
92,
92,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.807279
| 0
| 0
| 12
| 12
|
[
"Ce",
"O",
"U"
] |
mp-10892
|
mp-10892
|
MnAlPt
|
# generated using pymatgen
data_MnAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34484239
_cell_length_b 4.34484239
_cell_length_c 5.45114900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000597
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAlPt
_chemical_formula_sum 'Mn2 Al2 Pt2'
_cell_volume 89.11826297
_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 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1
Al Al2 1 0.33333300 0.66666700 0.75000000 1
Al Al3 1 0.66666700 0.33333300 0.25000000 1
Pt Pt4 1 0.33333300 0.66666700 0.25000000 1
Pt Pt5 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_MnAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34484239
_cell_length_b 4.34484239
_cell_length_c 5.45114900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAlPt
_chemical_formula_sum 'Mn2 Al2 Pt2'
_cell_volume 89.11826825
_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 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1.0
Al Al2 1 0.33333333 0.66666667 0.75000000 1.0
Al Al3 1 0.66666667 0.33333333 0.25000000 1.0
Pt Pt4 1 0.33333333 0.66666667 0.25000000 1.0
Pt Pt5 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
2.7255745
],
[
2.172420998968273,
1.2542479994528197,
1.3627872500000002
],
[
8.205444101578963e-16,
2.50849599890564,
4.088361750000001
],
[
2.172420998968273,
1.2542479994528197,
4.088361750000001
],
[
8.205444101578963e-16,
2.50849599890564,
1.36278725
]
] |
[
[
4.344841997936544,
0,
1.2307935671722026e-15
],
[
-2.172420998968271,
3.76274399835846,
2.6604486628566183e-16
],
[
0,
0,
5.451149
]
] |
[
25,
25,
13,
13,
78,
78
] |
[
1,
1,
1
] | -0.636606
| 0
| 0.057668
| 194
| 194
|
[
"Mn",
"Al",
"Pt"
] |
mp-690687
|
mp-690687
|
Ag2H2IOF
|
# generated using pymatgen
data_Ag2H2IOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90706600
_cell_length_b 4.86077500
_cell_length_c 6.50505793
_cell_angle_alpha 88.80959964
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2H2IOF
_chemical_formula_sum 'Ag4 H4 I2 O2 F2'
_cell_volume 249.96448633
_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
Ag Ag0 1 0.49564600 0.02247500 0.70585900 1
Ag Ag1 1 0.99564600 0.97752500 0.29414100 1
Ag Ag2 1 0.95748700 0.00172900 0.72206100 1
Ag Ag3 1 0.45748700 0.99827100 0.27793900 1
H H4 1 0.26219800 0.70776800 0.98842000 1
H H5 1 0.76219800 0.29223200 0.01158000 1
H H6 1 0.44983800 0.55704100 0.99109500 1
H H7 1 0.94983800 0.44295900 0.00890500 1
I I8 1 0.22125800 0.31726900 0.50454500 1
I I9 1 0.72125800 0.68273100 0.49545500 1
O O10 1 0.38794400 0.73952100 0.98934200 1
O O11 1 0.88794400 0.26047900 0.01065800 1
F F12 1 0.06292800 0.70941500 0.00251700 1
F F13 1 0.56292800 0.29058500 0.99748300 1
|
# generated using pymatgen
data_Ag2H2IOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86077500
_cell_length_b 7.90706600
_cell_length_c 6.50505793
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.19040036
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2H2IOF
_chemical_formula_sum 'Ag4 H4 I2 O2 F2'
_cell_volume 249.96448622
_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
Ag Ag0 1 0.97752500 0.50435400 0.70585900 1.0
Ag Ag1 1 0.02247500 0.00435400 0.29414100 1.0
Ag Ag2 1 0.99827100 0.04251300 0.72206100 1.0
Ag Ag3 1 0.00172900 0.54251300 0.27793900 1.0
H H4 1 0.29223200 0.73780200 0.98842000 1.0
H H5 1 0.70776800 0.23780200 0.01158000 1.0
H H6 1 0.44295900 0.55016200 0.99109500 1.0
H H7 1 0.55704100 0.05016200 0.00890500 1.0
I I8 1 0.68273100 0.77874200 0.50454500 1.0
I I9 1 0.31726900 0.27874200 0.49545500 1.0
O O10 1 0.26047900 0.61205600 0.98934200 1.0
O O11 1 0.73952100 0.11205600 0.01065800 1.0
F F12 1 0.29058500 0.93707200 0.00251700 1.0
F F13 1 0.70941500 0.43707200 0.99748300 1.0
|
[
[
4.65613788516884,
4.5906627066631005,
3.9879603653640014
],
[
0.06949511521627987,
1.9129912903293587,
0.03442736536399988
],
[
4.75478995264108,
4.696034908722372,
0.33615309685800077
],
[
-0.02915695225596007,
1.807619088270087,
4.289686096858
],
[
1.2868969445406597,
6.428341683707285,
5.833849108932001
],
[
3.4387360558444606,
0.07531231328517268,
1.880316108932
],
[
2.01918547311669,
6.44573895814924,
4.350167244692001
],
[
2.70644752726843,
0.05791503884321785,
0.39663424469200137
],
[
3.2504165563293106,
3.28138610591256,
6.157564390972001
],
[
1.4752164440558095,
3.2222678910798983,
2.2040313909720006
],
[
1.132428155042015,
6.434338052692514,
4.839567187696
],
[
3.593204845343106,
0.06931594429994564,
0.8860341876960006
],
[
1.41212815096197,
0.01636969711043004,
7.409490150752
],
[
3.31350484942315,
6.487284299882028,
3.455957150752001
]
] |
[
[
4.860775000000001,
0,
2.9763662725627384e-16
],
[
-0.13514199961488135,
6.503653996992458,
3.983199186121304e-16
],
[
0,
0,
7.907066
]
] |
[
47,
47,
47,
47,
1,
1,
1,
1,
53,
53,
8,
8,
9,
9
] |
[
1,
1,
1
] | -1.050627
| 1.4591
| 0
| 4
| 4
|
[
"Ag",
"F",
"H",
"I",
"O"
] |
mp-1187698
|
mp-1187698
|
VZnCo2
|
# generated using pymatgen
data_VZnCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05024825
_cell_length_b 4.05024825
_cell_length_c 4.05024825
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VZnCo2
_chemical_formula_sum 'V1 Zn1 Co2'
_cell_volume 46.98183009
_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 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.75000000 0.75000000 0.75000000 1
Co Co3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_VZnCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72791601
_cell_length_b 5.72791601
_cell_length_c 5.72791601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VZnCo2
_chemical_formula_sum 'V4 Zn4 Co8'
_cell_volume 187.92732096
_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 0.00000000 0.50000000 0.00000000 1.0
V V1 1 0.00000000 0.00000000 0.50000000 1.0
V V2 1 0.50000000 0.50000000 0.50000000 1.0
V V3 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn6 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn7 1 0.50000000 0.50000000 0.00000000 1.0
Co Co8 1 0.75000000 0.25000000 0.25000000 1.0
Co Co9 1 0.75000000 0.25000000 0.75000000 1.0
Co Co10 1 0.75000000 0.75000000 0.75000000 1.0
Co Co11 1 0.75000000 0.75000000 0.25000000 1.0
Co Co12 1 0.25000000 0.25000000 0.75000000 1.0
Co Co13 1 0.25000000 0.25000000 0.25000000 1.0
Co Co14 1 0.25000000 0.75000000 0.25000000 1.0
Co Co15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.338411917422312,
1.6535069240167528,
4.050248249999999
],
[
0,
0,
0
],
[
1.1692059587111556,
0.8267534620083764,
2.0251241249999987
],
[
3.5076178761334678,
2.480260386025129,
6.075372375
]
] |
[
[
3.5076178761334664,
0,
2.0251241249999996
],
[
1.1692059587111563,
3.3070138480335056,
2.0251241249999996
],
[
0,
0,
4.05024825
]
] |
[
23,
30,
27,
27
] |
[
1,
1,
1
] | -0.156536
| 0
| 0
| 225
| 225
|
[
"Co",
"V",
"Zn"
] |
mp-1220458
|
mp-1220458
|
NbVSi4
|
# generated using pymatgen
data_NbVSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.01680700
_cell_length_b 4.68994100
_cell_length_c 4.71008890
_cell_angle_alpha 60.32921376
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbVSi4
_chemical_formula_sum 'Nb3 V3 Si12'
_cell_volume 249.84045462
_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
Nb Nb0 1 0.08198100 0.50000000 0.50000000 1
Nb Nb1 1 0.58536900 0.50000000 0.50000000 1
Nb Nb2 1 0.24944800 0.00000000 0.50000000 1
V V3 1 0.74958700 0.00000000 0.50000000 1
V V4 1 0.41807000 0.50000000 0.00000000 1
V V5 1 0.91558400 0.50000000 0.00000000 1
Si Si6 1 0.07899400 0.83446700 0.84426400 1
Si Si7 1 0.58436600 0.83618100 0.83707500 1
Si Si8 1 0.25311400 0.32370500 0.84328400 1
Si Si9 1 0.75315500 0.32099800 0.84590800 1
Si Si10 1 0.41787100 0.84206700 0.31561500 1
Si Si11 1 0.91248100 0.84497300 0.32268400 1
Si Si12 1 0.07899400 0.16553300 0.15573600 1
Si Si13 1 0.58436600 0.16381900 0.16292500 1
Si Si14 1 0.25311400 0.67629500 0.15671600 1
Si Si15 1 0.75315500 0.67900200 0.15409200 1
Si Si16 1 0.41787100 0.15793300 0.68438500 1
Si Si17 1 0.91248100 0.15502700 0.67731600 1
|
# generated using pymatgen
data_NbVSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68994100
_cell_length_b 13.01680700
_cell_length_c 4.71008890
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.67078624
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbVSi4
_chemical_formula_sum 'Nb3 V3 Si12'
_cell_volume 249.84045447
_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
Nb Nb0 1 0.50000000 0.91801900 0.50000000 1.0
Nb Nb1 1 0.50000000 0.41463100 0.50000000 1.0
Nb Nb2 1 0.00000000 0.75055200 0.50000000 1.0
V V3 1 0.00000000 0.25041300 0.50000000 1.0
V V4 1 0.50000000 0.58193000 0.00000000 1.0
V V5 1 0.50000000 0.08441600 0.00000000 1.0
Si Si6 1 0.16553300 0.92100600 0.84426400 1.0
Si Si7 1 0.16381900 0.41563400 0.83707500 1.0
Si Si8 1 0.67629500 0.74688600 0.84328400 1.0
Si Si9 1 0.67900200 0.24684500 0.84590800 1.0
Si Si10 1 0.15793300 0.58212900 0.31561500 1.0
Si Si11 1 0.15502700 0.08751900 0.32268400 1.0
Si Si12 1 0.83446700 0.92100600 0.15573600 1.0
Si Si13 1 0.83618100 0.41563400 0.16292500 1.0
Si Si14 1 0.32370500 0.74688600 0.15671600 1.0
Si Si15 1 0.32099800 0.24684500 0.15409200 1.0
Si Si16 1 0.84206700 0.58212900 0.68438500 1.0
Si Si17 1 0.84497300 0.08751900 0.67731600 1.0
|
[
[
1.1791865008516629,
2.0462604987648834,
11.949676145333001
],
[
1.1791865008516629,
2.0462604987648834,
5.397171703217
],
[
-1.1657839991483372,
2.0462604987648834,
9.769790527464
],
[
-1.1657839991483372,
2.0462604987648834,
3.259577691291
],
[
2.3449705,
4.076316531558746e-17,
7.574870497510001
],
[
0.013402501703325242,
4.092520997529768,
1.098826779712001
],
[
-1.192118920960944,
3.455168147458472,
11.988557347842
],
[
-1.1833958374951887,
3.4257470140072304,
5.410227560638
],
[
1.2056096607193867,
3.451157476880893,
9.722070913002
],
[
1.2121872965788567,
3.46189625197841,
3.2131337239150004
],
[
0.0048186181705949585,
1.2916610146353575,
7.577460842103
],
[
-0.025292204555364167,
1.3205910455668957,
1.1392179318330002
],
[
3.5504919226642686,
0.6373528500712959,
11.988557347842
],
[
3.541768839198515,
0.6667739835225374,
5.410227560638
],
[
1.1527633409839384,
0.6413635206488751,
9.722070913002
],
[
1.1461857051244688,
0.6306247455513572,
3.213133723915
],
[
2.3535543835327304,
2.80085998289441,
7.577460842103001
],
[
2.3836652062586894,
2.771929951962872,
1.1392179318330007
]
] |
[
[
4.689941,
0,
2.871760616919969e-16
],
[
-2.331567998296675,
4.092520997529768,
2.8840976475422386e-16
],
[
0,
0,
13.016807
]
] |
[
41,
41,
41,
23,
23,
23,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.443095
| 0
| 0.026223
| 3
| 3
|
[
"Nb",
"Si",
"V"
] |
mp-1185379
|
mp-1185379
|
LiIn2Ag
|
# generated using pymatgen
data_LiIn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86598501
_cell_length_b 4.86598501
_cell_length_c 4.86598501
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIn2Ag
_chemical_formula_sum 'Li1 In2 Ag1'
_cell_volume 81.46992250
_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 0.00000000 0.00000000 0.00000000 1
In In1 1 0.25000000 0.25000000 0.25000000 1
In In2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LiIn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88154200
_cell_length_b 6.88154200
_cell_length_c 6.88154200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIn2Ag
_chemical_formula_sum 'Li4 In8 Ag4'
_cell_volume 325.87968937
_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 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
In In4 1 0.75000000 0.25000000 0.75000000 1.0
In In5 1 0.75000000 0.25000000 0.25000000 1.0
In In6 1 0.75000000 0.75000000 0.25000000 1.0
In In7 1 0.75000000 0.75000000 0.75000000 1.0
In In8 1 0.25000000 0.25000000 0.25000000 1.0
In In9 1 0.25000000 0.25000000 0.75000000 1.0
In In10 1 0.25000000 0.75000000 0.75000000 1.0
In In11 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.214066633094276,
2.979795092632925,
7.298977514999999
],
[
1.4046888776980935,
0.9932650308776411,
2.432992505000001
],
[
2.809377755396185,
1.9865300617552826,
4.865985009999999
]
] |
[
[
4.214066633094276,
0,
2.4329925049999996
],
[
1.4046888776980913,
3.973060123510568,
2.4329925049999996
],
[
0,
0,
4.865985009999999
]
] |
[
3,
49,
49,
47
] |
[
1,
1,
1
] | -0.155251
| 0
| 0.019682
| 225
| 225
|
[
"Ag",
"In",
"Li"
] |
mp-1112513
|
mp-1112513
|
Cs2RbSbF6
|
# generated using pymatgen
data_Cs2RbSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96825590
_cell_length_b 6.96825590
_cell_length_c 6.96825590
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbSbF6
_chemical_formula_sum 'Cs2 Rb1 Sb1 F6'
_cell_volume 239.25293589
_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
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.77536700 0.22463300 0.22463300 1
F F5 1 0.22463300 0.22463300 0.77536700 1
F F6 1 0.22463300 0.77536700 0.77536700 1
F F7 1 0.22463300 0.77536700 0.22463300 1
F F8 1 0.77536700 0.22463300 0.77536700 1
F F9 1 0.77536700 0.77536700 0.22463300 1
|
# generated using pymatgen
data_Cs2RbSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.85460200
_cell_length_b 9.85460200
_cell_length_c 9.85460200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbSbF6
_chemical_formula_sum 'Cs8 Rb4 Sb4 F24'
_cell_volume 957.01174352
_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
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb8 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb9 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb10 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.22463300 0.00000000 1.0
F F17 1 0.72463300 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.77536700 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.72463300 1.0
F F20 1 0.00000000 0.50000000 0.27536700 1.0
F F21 1 0.77536700 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.72463300 0.50000000 1.0
F F23 1 0.72463300 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.27536700 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.22463300 1.0
F F26 1 0.00000000 0.00000000 0.77536700 1.0
F F27 1 0.77536700 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.22463300 0.50000000 1.0
F F29 1 0.22463300 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.77536700 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.22463300 1.0
F F32 1 0.50000000 0.50000000 0.77536700 1.0
F F33 1 0.27536700 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.72463300 0.00000000 1.0
F F35 1 0.22463300 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.27536700 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.72463300 1.0
F F38 1 0.50000000 0.00000000 0.27536700 1.0
F F39 1 0.27536700 0.50000000 0.00000000 1.0
|
[
[
2.011562209823597,
1.422389279344866,
3.4841279499999995
],
[
6.034686629470796,
4.267167838034592,
10.45238385
],
[
4.023124419647198,
2.8447785586897285,
6.9682559
],
[
0,
0,
0
],
[
2.915288717582207,
4.411494833431157,
5.0494281775847005
],
[
1.8074530155172184,
1.2780622839482993,
6.968255899999999
],
[
5.130960121712186,
1.2780622839483007,
8.887083622415298
],
[
2.9152887175822064,
4.411494833431156,
8.8870836224153
],
[
5.130960121712187,
1.2780622839483013,
5.049428177584699
],
[
6.238795823777177,
4.411494833431156,
6.968255899999999
]
] |
[
[
6.034686629470797,
0,
3.484127949999999
],
[
2.0115622098235977,
5.689557117379454,
3.4841279500000004
],
[
0,
0,
6.968255899999999
]
] |
[
55,
55,
37,
51,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.876077
| 4.0755
| 0.035103
| 225
| 225
|
[
"Cs",
"F",
"Rb",
"Sb"
] |
mp-755534
|
mp-755534
|
Mg3WO6
|
# generated using pymatgen
data_Mg3WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35952400
_cell_length_b 5.16965000
_cell_length_c 9.25799152
_cell_angle_alpha 56.29493403
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3WO6
_chemical_formula_sum 'Mg6 W2 O12'
_cell_volume 213.39188815
_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 0.50000000 0.50000000 0.50000000 1
Mg Mg1 1 0.94865300 0.72843400 0.26208800 1
Mg Mg2 1 0.44865300 0.27156600 0.23791200 1
Mg Mg3 1 0.00000000 0.50000000 0.00000000 1
Mg Mg4 1 0.55134700 0.72843400 0.76208800 1
Mg Mg5 1 0.05134700 0.27156600 0.73791200 1
W W6 1 0.50000000 0.00000000 0.00000000 1
W W7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.42455700 0.10421100 0.76442500 1
O O9 1 0.19763500 0.74732300 0.08350300 1
O O10 1 0.17799700 0.37028600 0.44316400 1
O O11 1 0.67799700 0.62971400 0.05683600 1
O O12 1 0.69763500 0.25267700 0.41649700 1
O O13 1 0.92455700 0.89578900 0.73557500 1
O O14 1 0.07544300 0.10421100 0.26442500 1
O O15 1 0.30236500 0.74732300 0.58350300 1
O O16 1 0.32200300 0.37028600 0.94316400 1
O O17 1 0.82200300 0.62971400 0.55683600 1
O O18 1 0.80236500 0.25267700 0.91649700 1
O O19 1 0.57544300 0.89578900 0.23557500 1
|
# generated using pymatgen
data_Mg3WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16965000
_cell_length_b 5.35952400
_cell_length_c 9.25799152
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.70506597
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3WO6
_chemical_formula_sum 'Mg6 W2 O12'
_cell_volume 213.39188808
_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 0.50000000 0.50000000 0.50000000 1.0
Mg Mg1 1 0.27156600 0.05134700 0.26208800 1.0
Mg Mg2 1 0.72843400 0.55134700 0.23791200 1.0
Mg Mg3 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg4 1 0.27156600 0.44865300 0.76208800 1.0
Mg Mg5 1 0.72843400 0.94865300 0.73791200 1.0
W W6 1 0.00000000 0.50000000 0.00000000 1.0
W W7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.89578900 0.57544300 0.76442500 1.0
O O9 1 0.25267700 0.80236500 0.08350300 1.0
O O10 1 0.62971400 0.82200300 0.44316400 1.0
O O11 1 0.37028600 0.32200300 0.05683600 1.0
O O12 1 0.74732300 0.30236500 0.41649700 1.0
O O13 1 0.10421100 0.07544300 0.73557500 1.0
O O14 1 0.89578900 0.92455700 0.26442500 1.0
O O15 1 0.25267700 0.69763500 0.58350300 1.0
O O16 1 0.62971400 0.67799700 0.94316400 1.0
O O17 1 0.37028600 0.17799700 0.55683600 1.0
O O18 1 0.74732300 0.19763500 0.91649700 1.0
O O19 1 0.10421100 0.42455700 0.23557500 1.0
|
[
[
-1.6408809778883547e-16,
2.6797619999999998,
3.850918704757436
],
[
5.120607237757096,
5.084328521172,
5.704702731596712
],
[
2.633799889631941,
2.404566521172,
5.880497616726087
],
[
2.584802375796345,
9.49749307401287e-33,
0.010814744683497076
],
[
2.5358048619607505,
2.9549574788279998,
1.842969282155779
],
[
0.048997513835594864,
0.275195478828,
2.018764167285154
],
[
5.169604751592691,
2.6797619999999998,
0.021629489366993725
],
[
2.5848023757963454,
0,
3.861733449440933
],
[
4.490504793004469,
2.2754234308680004,
1.8331485008722537
],
[
4.295042037346748,
1.0592295257400002,
7.076681222440975
],
[
4.2052149851830745,
0.953979193428,
4.306254843890204
],
[
3.549192142205961,
3.6337411934279995,
7.278945504432595
],
[
3.4593650900422865,
3.7389915257400004,
4.508519125881826
],
[
3.263902334384566,
4.955185430867999,
2.050214437935673
],
[
1.9057024172081234,
0.404338569132,
5.673252460946193
],
[
1.7102396615504027,
1.62053247426,
3.214947773000041
],
[
1.620412609386729,
1.7257828065719998,
0.44452139444927147
],
[
0.9643897664096163,
4.405544806572,
3.4172120549916616
],
[
0.8745627142459413,
4.300294474259999,
0.6467856764408924
],
[
0.679099958588221,
3.084100569132,
5.8903183980096125
]
] |
[
[
5.169604751592691,
0,
0.021629489366993562
],
[
-3.28176195577671e-16,
5.359524,
3.28176195577671e-16
],
[
0,
0,
7.701837409514872
]
] |
[
12,
12,
12,
12,
12,
12,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.72436
| 3.5748
| 0.037398
| 14
| 14
|
[
"Mg",
"O",
"W"
] |
mp-1186176
|
mp-1186176
|
NaSn3
|
# generated using pymatgen
data_NaSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92930918
_cell_length_b 5.92930918
_cell_length_c 5.92930918
_cell_angle_alpha 133.20243501
_cell_angle_beta 133.20243501
_cell_angle_gamma 68.33641440
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSn3
_chemical_formula_sum 'Na1 Sn3'
_cell_volume 108.80419632
_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
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.75000000 0.25000000 0.50000000 1
Sn Sn2 1 0.25000000 0.75000000 0.50000000 1
Sn Sn3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_NaSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70939400
_cell_length_b 4.70939400
_cell_length_c 9.81173000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSn3
_chemical_formula_sum 'Na2 Sn6'
_cell_volume 217.60839292
_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 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn2 1 0.50000000 0.00000000 0.75000000 1.0
Sn Sn3 1 0.00000000 0.50000000 0.75000000 1.0
Sn Sn4 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.25000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.25000000 1.0
Sn Sn7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.0392620636600562,
1.0614167963036658,
1.0944205376877287
],
[
0.47357044732814657,
3.1842503889109968,
1.0944205378972487
],
[
1.7564162554941012,
2.1228335926073316,
-1.8702340522075107
]
] |
[
[
4.32210787182601,
0,
-1.87023405241703
],
[
-0.809275360837808,
4.245667185214662,
-1.870234051997991
],
[
0,
0,
5.929309179999999
]
] |
[
11,
50,
50,
50
] |
[
1,
1,
1
] | -0.089468
| 0
| 0.027228
| 139
| 139
|
[
"Na",
"Sn"
] |
mp-1219325
|
mp-1219325
|
ScMn2SbO6
|
# generated using pymatgen
data_ScMn2SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30059200
_cell_length_b 6.32753585
_cell_length_c 6.33480538
_cell_angle_alpha 91.09253903
_cell_angle_beta 91.06888045
_cell_angle_gamma 91.15151016
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScMn2SbO6
_chemical_formula_sum 'Sc2 Mn4 Sb2 O12'
_cell_volume 252.40839677
_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 0.94038700 0.43637100 0.24914900 1
Sc Sc1 1 0.25166200 0.94390200 0.43593600 1
Mn Mn2 1 0.43868100 0.25164900 0.94771800 1
Mn Mn3 1 0.05712500 0.56024100 0.75241800 1
Mn Mn4 1 0.74901500 0.05477600 0.56506600 1
Mn Mn5 1 0.56054300 0.74952500 0.05011800 1
Sb Sb6 1 0.99919200 0.99865600 0.99789300 1
Sb Sb7 1 0.49903400 0.49875800 0.49919300 1
O O8 1 0.19503400 0.57893600 0.41756400 1
O O9 1 0.41958700 0.19610100 0.56528200 1
O O10 1 0.58951100 0.43014700 0.20161100 1
O O11 1 0.80380700 0.42542400 0.56196300 1
O O12 1 0.55826100 0.80357000 0.42718200 1
O O13 1 0.42157400 0.56490800 0.79614700 1
O O14 1 0.96666100 0.09589600 0.30554400 1
O O15 1 0.29881200 0.95776800 0.10088200 1
O O16 1 0.08452300 0.30470200 0.96955000 1
O O17 1 0.05253500 0.91076400 0.69707100 1
O O18 1 0.69967300 0.04043600 0.90942200 1
O O19 1 0.91438200 0.69747000 0.05029400 1
|
# generated using pymatgen
data_ScMn2SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30059200
_cell_length_b 6.32753585
_cell_length_c 6.33480538
_cell_angle_alpha 91.09253903
_cell_angle_beta 91.06888045
_cell_angle_gamma 91.15151016
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScMn2SbO6
_chemical_formula_sum 'Sc2 Mn4 Sb2 O12'
_cell_volume 252.40839662
_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 0.94038700 0.43637100 0.24914900 1.0
Sc Sc1 1 0.25166200 0.94390200 0.43593600 1.0
Mn Mn2 1 0.43868100 0.25164900 0.94771800 1.0
Mn Mn3 1 0.05712500 0.56024100 0.75241800 1.0
Mn Mn4 1 0.74901500 0.05477600 0.56506600 1.0
Mn Mn5 1 0.56054300 0.74952500 0.05011800 1.0
Sb Sb6 1 0.99919200 0.99865600 0.99789300 1.0
Sb Sb7 1 0.49903400 0.49875800 0.49919300 1.0
O O8 1 0.19503400 0.57893600 0.41756400 1.0
O O9 1 0.41958700 0.19610100 0.56528200 1.0
O O10 1 0.58951100 0.43014700 0.20161100 1.0
O O11 1 0.80380700 0.42542400 0.56196300 1.0
O O12 1 0.55826100 0.80357000 0.42718200 1.0
O O13 1 0.42157400 0.56490800 0.79614700 1.0
O O14 1 0.96666100 0.09589600 0.30554400 1.0
O O15 1 0.29881200 0.95776800 0.10088200 1.0
O O16 1 0.08452300 0.30470200 0.96955000 1.0
O O17 1 0.05253500 0.91076400 0.69707100 1.0
O O18 1 0.69967300 0.04043600 0.90942200 1.0
O O19 1 0.91438200 0.69747000 0.05029400 1.0
|
[
[
5.8674829359508385,
2.7600733395909853,
1.4151356049602402
],
[
1.4631714619471423,
5.9702380437439935,
2.618110391219629
],
[
2.7308973252374162,
1.5916953597620644,
5.921688130165622
],
[
0.2873449303278602,
3.5435586870937645,
4.692115133003741
],
[
4.711326899152147,
0.34646155965780445,
3.4849399271208594
],
[
3.4341248035452634,
4.7407915967306105,
0.16117583177053132
],
[
6.165146457597928,
6.316560452052439,
6.083532600334085
],
[
3.0791066891437167,
3.1546749410655623,
3.043462653427451
],
[
1.153682322266594,
3.66180570874198,
2.5524157202460493
],
[
2.617804508126734,
1.2403508527540368,
3.5079764833034095
],
[
3.6579466944543064,
2.7207061578451444,
1.155982323429777
],
[
5.008514725663458,
2.690832893162367,
3.414124918683687
],
[
3.412754139805971,
5.082629536552905,
2.543550640989863
],
[
2.582585753611644,
3.5730777483418104,
4.925731704994805
],
[
6.077064636796372,
0.6065480817318682,
1.8103767360592242
],
[
1.7583979614606338,
6.0579413442079755,
0.4883938773776907
],
[
0.49301373010861665,
1.9272588387405494,
6.095214351065772
],
[
0.2130609487097102,
5.760638161241797,
4.29975199759601
],
[
4.402353256501836,
0.25576018012127544,
5.673897622112641
],
[
5.669869685278423,
4.411540528963942,
0.12698309354984888
]
] |
[
[
6.299495643567448,
0,
-0.11753377020561824
],
[
-0.12943315164532815,
6.325061334485988,
-0.12064869365523603
],
[
0,
0,
6.33480538
]
] |
[
21,
21,
25,
25,
25,
25,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.518829
| 2.1906
| 0
| 1
| 1
|
[
"Mn",
"O",
"Sb",
"Sc"
] |
mp-1024987
|
mp-1024987
|
HoCu4Ag
|
# generated using pymatgen
data_HoCu4Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04751771
_cell_length_b 5.04751771
_cell_length_c 5.04751771
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCu4Ag
_chemical_formula_sum 'Ho1 Cu4 Ag1'
_cell_volume 90.93237956
_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
Ho Ho0 1 0.25000000 0.25000000 0.25000000 1
Cu Cu1 1 0.62591100 0.62591100 0.62591100 1
Cu Cu2 1 0.62591100 0.62591100 0.12226800 1
Cu Cu3 1 0.62591100 0.12226800 0.62591100 1
Cu Cu4 1 0.12226800 0.62591100 0.62591100 1
Ag Ag5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_HoCu4Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.13826800
_cell_length_b 7.13826800
_cell_length_c 7.13826800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCu4Ag
_chemical_formula_sum 'Ho4 Cu16 Ag4'
_cell_volume 363.72951852
_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 0.75000000 0.25000000 0.25000000 1.0
Ho Ho1 1 0.75000000 0.75000000 0.75000000 1.0
Ho Ho2 1 0.25000000 0.25000000 0.75000000 1.0
Ho Ho3 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu4 1 0.62591100 0.87408900 0.12591100 1.0
Cu Cu5 1 0.62591100 0.12591100 0.87408900 1.0
Cu Cu6 1 0.87408900 0.87408900 0.37408900 1.0
Cu Cu7 1 0.87408900 0.12591100 0.62591100 1.0
Cu Cu8 1 0.62591100 0.37408900 0.62591100 1.0
Cu Cu9 1 0.62591100 0.62591100 0.37408900 1.0
Cu Cu10 1 0.87408900 0.37408900 0.87408900 1.0
Cu Cu11 1 0.87408900 0.62591100 0.12591100 1.0
Cu Cu12 1 0.12591100 0.87408900 0.62591100 1.0
Cu Cu13 1 0.12591100 0.12591100 0.37408900 1.0
Cu Cu14 1 0.37408900 0.87408900 0.87408900 1.0
Cu Cu15 1 0.37408900 0.12591100 0.12591100 1.0
Cu Cu16 1 0.12591100 0.37408900 0.12591100 1.0
Cu Cu17 1 0.12591100 0.62591100 0.87408900 1.0
Cu Cu18 1 0.37408900 0.37408900 0.37408900 1.0
Cu Cu19 1 0.37408900 0.62591100 0.62591100 1.0
Ag Ag20 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag21 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag22 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag23 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.371278562911855,
3.0909607142903592,
7.571276565000001
],
[
4.381897855634023,
1.541725870197555,
5.047517710000002
],
[
2.914188622793612,
3.617380172900674,
5.047517710000001
],
[
2.180334006373407,
1.541725870197555,
3.7764442289912354
],
[
2.180334006373407,
1.541725870197555,
6.318591191008766
],
[
0,
0,
0
]
] |
[
[
4.371278562911855,
0,
2.5237588550000005
],
[
1.4570928543039519,
4.121280952387146,
2.5237588550000005
],
[
0,
0,
5.04751771
]
] |
[
67,
29,
29,
29,
29,
47
] |
[
1,
1,
1
] | -0.241351
| 0
| 0
| 216
| 216
|
[
"Ho",
"Cu",
"Ag"
] |
mp-20676
|
mp-20676
|
ErNiGe
|
# generated using pymatgen
data_ErNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21096800
_cell_length_b 6.83712800
_cell_length_c 7.26337600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErNiGe
_chemical_formula_sum 'Er4 Ni4 Ge4'
_cell_volume 209.11932979
_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
Er Er0 1 0.25000000 0.49249000 0.20616900 1
Er Er1 1 0.75000000 0.50751000 0.79383100 1
Er Er2 1 0.25000000 0.99249000 0.29383100 1
Er Er3 1 0.75000000 0.00751000 0.70616900 1
Ni Ni4 1 0.75000000 0.30673500 0.41715400 1
Ni Ni5 1 0.25000000 0.19326500 0.91715400 1
Ni Ni6 1 0.75000000 0.80673500 0.08284600 1
Ni Ni7 1 0.25000000 0.69326500 0.58284600 1
Ge Ge8 1 0.25000000 0.30331400 0.58818000 1
Ge Ge9 1 0.75000000 0.19668600 0.08818000 1
Ge Ge10 1 0.25000000 0.80331400 0.91182000 1
Ge Ge11 1 0.75000000 0.69668600 0.41182000 1
|
# generated using pymatgen
data_ErNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21096800
_cell_length_b 6.83712800
_cell_length_c 7.26337600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErNiGe
_chemical_formula_sum 'Er4 Ni4 Ge4'
_cell_volume 209.11932979
_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
Er Er0 1 0.25000000 0.49249000 0.79383100 1.0
Er Er1 1 0.75000000 0.50751000 0.20616900 1.0
Er Er2 1 0.25000000 0.99249000 0.70616900 1.0
Er Er3 1 0.75000000 0.00751000 0.29383100 1.0
Ni Ni4 1 0.75000000 0.30673500 0.58284600 1.0
Ni Ni5 1 0.25000000 0.19326500 0.08284600 1.0
Ni Ni6 1 0.75000000 0.80673500 0.91715400 1.0
Ni Ni7 1 0.25000000 0.69326500 0.41715400 1.0
Ge Ge8 1 0.25000000 0.30331400 0.41182000 1.0
Ge Ge9 1 0.75000000 0.19668600 0.91182000 1.0
Ge Ge10 1 0.25000000 0.80331400 0.08818000 1.0
Ge Ge11 1 0.75000000 0.69668600 0.58818000 1.0
|
[
[
1.0527419999999998,
3.36721716872,
1.4974829665440001
],
[
3.158226,
3.46991083128,
5.765893033456
],
[
1.0527419999999996,
6.78578116872,
2.1342050334560008
],
[
3.158226,
0.05134683128,
5.129170966544001
],
[
3.158226,
2.09718645708,
3.0299463519040004
],
[
1.052742,
1.3213775429199999,
6.661634351904
],
[
3.1582259999999995,
5.515750457079999,
0.6017416480960005
],
[
1.0527419999999998,
4.7399415429200005,
4.233429648096
],
[
1.0527419999999998,
2.0737966421919998,
4.2721724956800005
],
[
3.158226,
1.344767357808,
0.6404844956800002
],
[
1.0527419999999996,
5.492360642192,
6.62289150432
],
[
3.1582259999999995,
4.763331357808,
2.9912035043200005
]
] |
[
[
4.210968,
0,
2.578474241255966e-16
],
[
-4.186533460280372e-16,
6.837128,
4.186533460280372e-16
],
[
0,
0,
7.263376
]
] |
[
68,
68,
68,
68,
28,
28,
28,
28,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.810352
| 0
| 0
| 62
| 62
|
[
"Er",
"Ge",
"Ni"
] |
mp-22599
|
mp-22599
|
NdCoO3
|
# generated using pymatgen
data_NdCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41824700
_cell_length_b 5.54264600
_cell_length_c 7.71332700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCoO3
_chemical_formula_sum 'Nd4 Co4 O12'
_cell_volume 231.64220178
_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 0.01165900 0.95456000 0.75000000 1
Nd Nd1 1 0.48834100 0.45456000 0.75000000 1
Nd Nd2 1 0.51165900 0.54544000 0.25000000 1
Nd Nd3 1 0.98834100 0.04544000 0.25000000 1
Co Co4 1 0.50000000 0.00000000 0.50000000 1
Co Co5 1 0.00000000 0.50000000 0.00000000 1
Co Co6 1 0.00000000 0.50000000 0.50000000 1
Co Co7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.71320600 0.28876100 0.45740900 1
O O9 1 0.78679400 0.78876100 0.04259100 1
O O10 1 0.21320600 0.21123900 0.54259100 1
O O11 1 0.28679400 0.71123900 0.95740900 1
O O12 1 0.28679400 0.71123900 0.54259100 1
O O13 1 0.21320600 0.21123900 0.95740900 1
O O14 1 0.78679400 0.78876100 0.45740900 1
O O15 1 0.71320600 0.28876100 0.04259100 1
O O16 1 0.07821800 0.48273200 0.25000000 1
O O17 1 0.42178200 0.98273200 0.25000000 1
O O18 1 0.57821800 0.01726800 0.75000000 1
O O19 1 0.92178200 0.51726800 0.75000000 1
|
# generated using pymatgen
data_NdCoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41824700
_cell_length_b 5.54264600
_cell_length_c 7.71332700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCoO3
_chemical_formula_sum 'Nd4 Co4 O12'
_cell_volume 231.64220178
_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 0.01165900 0.95456000 0.75000000 1.0
Nd Nd1 1 0.48834100 0.45456000 0.75000000 1.0
Nd Nd2 1 0.51165900 0.54544000 0.25000000 1.0
Nd Nd3 1 0.98834100 0.04544000 0.25000000 1.0
Co Co4 1 0.50000000 0.00000000 0.50000000 1.0
Co Co5 1 0.00000000 0.50000000 0.00000000 1.0
Co Co6 1 0.00000000 0.50000000 0.50000000 1.0
Co Co7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.71320600 0.28876100 0.45740900 1.0
O O9 1 0.78679400 0.78876100 0.04259100 1.0
O O10 1 0.21320600 0.21123900 0.54259100 1.0
O O11 1 0.28679400 0.71123900 0.95740900 1.0
O O12 1 0.28679400 0.71123900 0.54259100 1.0
O O13 1 0.21320600 0.21123900 0.95740900 1.0
O O14 1 0.78679400 0.78876100 0.45740900 1.0
O O15 1 0.71320600 0.28876100 0.04259100 1.0
O O16 1 0.07821800 0.48273200 0.25000000 1.0
O O17 1 0.42178200 0.98273200 0.25000000 1.0
O O18 1 0.57821800 0.01726800 0.75000000 1.0
O O19 1 0.92178200 0.51726800 0.75000000 1.0
|
[
[
0.06317134177299967,
5.29078816576,
5.78499525
],
[
2.6459521582270003,
2.5194651657600002,
5.78499525
],
[
2.772294841773,
3.0231808342400006,
1.9283317500000003
],
[
5.355075658227,
0.25185783424,
1.9283317500000003
],
[
2.7091235,
0,
3.8566635
],
[
-1.6969459206767202e-16,
2.771323,
1.6969459206767202e-16
],
[
-1.6969459206767202e-16,
2.771323,
3.8566635
],
[
2.7091235,
0,
1.6588597113849373e-16
],
[
3.864326269882,
1.600500001606,
3.5281451897430003
],
[
4.263044230118,
4.371823001606001,
0.3285183102570005
],
[
1.155202769882,
1.1708229983940002,
4.185181810257
],
[
1.5539207301179998,
3.942145998394,
7.384808689742999
],
[
1.5539207301179998,
3.942145998394,
4.185181810257
],
[
1.155202769882,
1.1708229983940002,
7.384808689742999
],
[
4.263044230118,
4.371823001606001,
3.5281451897430003
],
[
3.864326269882,
1.600500001606,
0.3285183102570003
],
[
0.4238044438459998,
2.675612588872,
1.9283317500000001
],
[
2.2853190561539996,
5.446935588872001,
1.9283317500000003
],
[
3.132927943846,
0.095710411128,
5.78499525
],
[
4.994442556154,
2.867033411128,
5.784995250000001
]
] |
[
[
5.418247,
0,
3.3177194227698745e-16
],
[
-3.3938918413534403e-16,
5.542646,
3.3938918413534403e-16
],
[
0,
0,
7.713327
]
] |
[
60,
60,
60,
60,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.52599
| 1.24
| 0
| 62
| 62
|
[
"Co",
"Nd",
"O"
] |
mp-1219940
|
mp-1219940
|
Pd4W
|
# generated using pymatgen
data_Pd4W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.50603692
_cell_length_b 11.50603692
_cell_length_c 11.50603607
_cell_angle_alpha 13.98066948
_cell_angle_beta 13.98066948
_cell_angle_gamma 13.98067298
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd4W
_chemical_formula_sum 'Pd4 W1'
_cell_volume 77.38049312
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.60169800 0.60169800 0.60169800 1
Pd Pd1 1 0.20034200 0.20034200 0.20034200 1
Pd Pd2 1 0.79965800 0.79965800 0.79965800 1
Pd Pd3 1 0.39830200 0.39830200 0.39830200 1
W W4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pd4W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.80061360
_cell_length_b 2.80061360
_cell_length_c 34.17557029
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd4W
_chemical_formula_sum 'Pd12 W3'
_cell_volume 232.14150155
_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
Pd Pd0 1 0.33333333 0.66666667 0.26836467 1.0
Pd Pd1 1 0.00000000 0.00000000 0.20034200 1.0
Pd Pd2 1 0.66666667 0.33333333 0.13299133 1.0
Pd Pd3 1 0.33333333 0.66666667 0.06496867 1.0
Pd Pd4 1 0.00000000 0.00000000 0.60169800 1.0
Pd Pd5 1 0.66666667 0.33333333 0.53367533 1.0
Pd Pd6 1 0.33333333 0.66666667 0.46632467 1.0
Pd Pd7 1 0.00000000 0.00000000 0.39830200 1.0
Pd Pd8 1 0.66666667 0.33333333 0.93503133 1.0
Pd Pd9 1 0.33333333 0.66666667 0.86700867 1.0
Pd Pd10 1 0.00000000 0.00000000 0.79965800 1.0
Pd Pd11 1 0.66666667 0.33333333 0.73163533 1.0
W W12 1 0.00000000 0.00000000 0.00000000 1.0
W W13 1 0.66666667 0.33333333 0.33333333 1.0
W W14 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
2.4963227212444257,
1.4556986640663714,
2.6527599166712332
],
[
0.8311782432707949,
0.4846909608414605,
4.727178022530785
],
[
3.317618530599861,
1.9346268099777406,
7.460536315324205
],
[
1.6524740526262298,
0.9636191067528297,
9.534954421183757
],
[
0,
0,
0
]
] |
[
[
2.7797954930390443,
0,
0.340839133927494
],
[
1.3690012808316112,
2.4193177708192017,
0.340839133927494
],
[
0,
0,
11.50603607
]
] |
[
46,
46,
46,
46,
74
] |
[
1,
1,
1
] | -0.029141
| 0
| 0.001943
| 166
| 166
|
[
"Pd",
"W"
] |
mp-505085
|
mp-505085
|
NaCuF3
|
# generated using pymatgen
data_NaCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62870800
_cell_length_b 5.43940600
_cell_length_c 9.48416874
_cell_angle_alpha 55.51686803
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCuF3
_chemical_formula_sum 'Na4 Cu4 F12'
_cell_volume 239.35418714
_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
Na Na0 1 0.55580200 0.26996800 0.24608700 1
Na Na1 1 0.44419800 0.73003200 0.75391300 1
Na Na2 1 0.05580200 0.73003200 0.25391300 1
Na Na3 1 0.94419800 0.26996800 0.74608700 1
Cu Cu4 1 0.00000000 0.50000000 0.00000000 1
Cu Cu5 1 0.50000000 0.00000000 0.00000000 1
Cu Cu6 1 0.00000000 0.00000000 0.50000000 1
Cu Cu7 1 0.50000000 0.50000000 0.50000000 1
F F8 1 0.29134700 0.64781300 0.05070600 1
F F9 1 0.70865300 0.35218700 0.94929400 1
F F10 1 0.20549000 0.26230000 0.94189700 1
F F11 1 0.79451000 0.73770000 0.05810300 1
F F12 1 0.29451000 0.26230000 0.44189700 1
F F13 1 0.70549000 0.73770000 0.55810300 1
F F14 1 0.20865300 0.64781300 0.55070600 1
F F15 1 0.79134700 0.35218700 0.44929400 1
F F16 1 0.96600600 0.14648600 0.25410700 1
F F17 1 0.03399400 0.85351400 0.74589300 1
F F18 1 0.46600600 0.85351400 0.24589300 1
F F19 1 0.53399400 0.14648600 0.75410700 1
|
# generated using pymatgen
data_NaCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43940600
_cell_length_b 5.62870800
_cell_length_c 9.48416874
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.48313197
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCuF3
_chemical_formula_sum 'Na4 Cu4 F12'
_cell_volume 239.35418703
_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
Na Na0 1 0.73003200 0.44419800 0.24608700 1.0
Na Na1 1 0.26996800 0.55580200 0.75391300 1.0
Na Na2 1 0.26996800 0.94419800 0.25391300 1.0
Na Na3 1 0.73003200 0.05580200 0.74608700 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 0.50000000 1.0
Cu Cu7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.35218700 0.70865300 0.05070600 1.0
F F9 1 0.64781300 0.29134700 0.94929400 1.0
F F10 1 0.73770000 0.79451000 0.94189700 1.0
F F11 1 0.26230000 0.20549000 0.05810300 1.0
F F12 1 0.73770000 0.70549000 0.44189700 1.0
F F13 1 0.26230000 0.29451000 0.55810300 1.0
F F14 1 0.35218700 0.79134700 0.55070600 1.0
F F15 1 0.64781300 0.20865300 0.44929400 1.0
F F16 1 0.85351400 0.03399400 0.25410700 1.0
F F17 1 0.14648600 0.96600600 0.74589300 1.0
F F18 1 0.14648600 0.53399400 0.24589300 1.0
F F19 1 0.85351400 0.46600600 0.75410700 1.0
|
[
[
2.6322683758154746,
2.5002608361839997,
5.870618505923647
],
[
2.806920738268718,
3.1284471638159994,
1.898852420080337
],
[
0.08732618122662163,
5.314614836183999,
5.832161683263111
],
[
5.351862932857572,
0.3140931638160007,
1.9373092427408722
],
[
2.7195945570420967,
5.175369752154765e-34,
7.7937578260943745
],
[
-1.7232948088837749e-16,
2.814354,
1.7232948088837749e-16
],
[
2.7195945570420967,
0,
3.8847354630019915
],
[
-1.7232948088837749e-16,
2.814354,
3.909022363092383
],
[
1.6398121733032172,
3.988800810324,
7.406978872446539
],
[
3.799376940780977,
1.639907189676,
0.3624920535574445
],
[
4.328523014555544,
4.47206479308,
0.4155966768202451
],
[
1.1106660995286504,
1.156643206919999,
7.353874249183737
],
[
1.6089284575134466,
3.9709972069199995,
4.3489059400030206
],
[
3.8302606565707467,
1.6577107930800001,
3.4205649860009624
],
[
4.359406730345314,
4.454261189676,
3.473669609263764
],
[
1.07978238373888,
1.1744468103239998,
4.295801316740218
],
[
3.2602880293058636,
0.19134229975199982,
5.8023093591031705
],
[
2.1789010847783286,
5.437365700248,
1.967161566900812
],
[
4.898495641820426,
3.005696299752,
5.851897029902803
],
[
0.5406934722637674,
2.623011700248,
1.91757389610118
]
] |
[
[
5.4391891140841935,
0,
-0.048573800180783305
],
[
-3.4465896177675497e-16,
5.628708,
3.4465896177675497e-16
],
[
0,
0,
7.818044726184766
]
] |
[
11,
11,
11,
11,
29,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.301889
| 0
| 0.007342
| 14
| 14
|
[
"Cu",
"F",
"Na"
] |
mp-1238894
|
mp-1238894
|
K(CrS2)2
|
# generated using pymatgen
data_K(CrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51096800
_cell_length_b 5.91566500
_cell_length_c 7.63699505
_cell_angle_alpha 89.67741017
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(CrS2)2
_chemical_formula_sum 'K1 Cr2 S4'
_cell_volume 158.61566221
_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 0.50000000 0.00000000 1
Cr Cr1 1 0.50000000 0.00000000 0.50000000 1
Cr Cr2 1 0.00000000 0.50000000 0.50000000 1
S S3 1 0.00000000 0.83700100 0.32668200 1
S S4 1 0.50000000 0.33581500 0.32642200 1
S S5 1 0.50000000 0.66418500 0.67357800 1
S S6 1 0.00000000 0.16299900 0.67331800 1
|
# generated using pymatgen
data_K(CrS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91566500
_cell_length_b 3.51096800
_cell_length_c 7.63699505
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.32258983
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(CrS2)2
_chemical_formula_sum 'K1 Cr2 S4'
_cell_volume 158.61566231
_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 0.00000000 0.00000000 1.0
Cr Cr1 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr2 1 0.50000000 0.00000000 0.50000000 1.0
S S3 1 0.83700100 0.00000000 0.67331800 1.0
S S4 1 0.33581500 0.50000000 0.67357800 1.0
S S5 1 0.66418500 0.50000000 0.32642200 1.0
S S6 1 0.16299900 0.00000000 0.32668200 1.0
|
[
[
-1.811121345327461e-16,
2.957785618822397,
0.01665326225276165
],
[
1.755484,
0,
3.818497525
],
[
-1.811121345327461e-16,
2.957785618822397,
3.8351507872527617
],
[
-3.0318207543208604e-16,
4.9513390414799305,
2.5227464112417475
],
[
1.7554839999999998,
1.9865375551696864,
2.5040680287379224
],
[
1.7554839999999998,
3.929033682475108,
5.166233545767601
],
[
-5.904219363340617e-17,
0.9642321961648639,
5.1475551632637755
]
] |
[
[
3.510968,
0,
2.1498478615543921e-16
],
[
-3.622242690654922e-16,
5.915571237644794,
0.0333065245055233
],
[
0,
0,
7.63699505
]
] |
[
19,
24,
24,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.10461
| 0
| 0.021875
| 10
| 10
|
[
"Cr",
"K",
"S"
] |
mp-676540
|
mp-676540
|
TlSbS2
|
# generated using pymatgen
data_TlSbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35092900
_cell_length_b 6.47709212
_cell_length_c 7.02992478
_cell_angle_alpha 114.00245541
_cell_angle_beta 110.75006671
_cell_angle_gamma 88.80568016
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlSbS2
_chemical_formula_sum 'Tl2 Sb2 S4'
_cell_volume 244.45257308
_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
Tl Tl0 1 0.12935600 0.38598100 0.74367500 1
Tl Tl1 1 0.87064400 0.61401900 0.25632500 1
Sb Sb2 1 0.59069800 0.91422600 0.75109800 1
Sb Sb3 1 0.40930200 0.08577400 0.24890200 1
S S4 1 0.21769700 0.90808100 0.79031400 1
S S5 1 0.78230300 0.09191900 0.20968600 1
S S6 1 0.62885800 0.27887500 0.73003000 1
S S7 1 0.37114200 0.72112500 0.26997000 1
|
# generated using pymatgen
data_TlSbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35092900
_cell_length_b 6.47709212
_cell_length_c 7.02992478
_cell_angle_alpha 114.00245541
_cell_angle_beta 110.75006671
_cell_angle_gamma 88.80568016
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlSbS2
_chemical_formula_sum 'Tl2 Sb2 S4'
_cell_volume 244.45257331
_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
Tl Tl0 1 0.12935600 0.38598100 0.74367500 1.0
Tl Tl1 1 0.87064400 0.61401900 0.25632500 1.0
Sb Sb2 1 0.59069800 0.91422600 0.75109800 1.0
Sb Sb3 1 0.40930200 0.08577400 0.24890200 1.0
S S4 1 0.21769700 0.90808100 0.79031400 1.0
S S5 1 0.78230300 0.09191900 0.20968600 1.0
S S6 1 0.62885800 0.27887500 0.73003000 1.0
S S7 1 0.37114200 0.72112500 0.26997000 1.0
|
[
[
4.646457017895841,
3.5951272749776435,
8.804772337434239
],
[
0.4386749322739654,
2.2599476900928894,
3.1099608664222673
],
[
2.357596715388139,
0.50221320005396,
6.42711722259936
],
[
2.7275352347816666,
5.352861765016573,
5.487615981257147
],
[
4.567593354618607,
0.5381926357143182,
7.558276768704164
],
[
0.5175385955511991,
5.316882329356215,
4.356456435152342
],
[
1.5884755943218802,
4.222240934186488,
7.867122263364989
],
[
3.4966563558479247,
1.6328340308840448,
4.047610940491516
]
] |
[
[
5.938974702326457,
0,
2.2500841424638724
],
[
-0.8538427521566518,
5.855074965070533,
2.6347242813926335
],
[
0,
0,
7.02992478
]
] |
[
81,
81,
51,
51,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.575235
| 1.3568
| 0.009518
| 2
| 2
|
[
"Tl",
"Sb",
"S"
] |
mp-1219393
|
mp-1219393
|
ScAlCo
|
# generated using pymatgen
data_ScAlCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11728475
_cell_length_b 5.11728475
_cell_length_c 8.14449800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.97292579
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAlCo
_chemical_formula_sum 'Sc4 Al4 Co4'
_cell_volume 186.58487601
_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 0.66662200 0.33337800 0.29502100 1
Sc Sc1 1 0.32925100 0.67074900 0.17337100 1
Sc Sc2 1 0.32925100 0.67074900 0.82662900 1
Sc Sc3 1 0.66662200 0.33337800 0.70497900 1
Al Al4 1 0.00620900 0.99379100 0.23053600 1
Al Al5 1 0.00620900 0.99379100 0.76946400 1
Al Al6 1 0.65675000 0.83399600 0.50000000 1
Al Al7 1 0.16600400 0.34325000 0.50000000 1
Co Co8 1 0.16570100 0.83429900 0.50000000 1
Co Co9 1 0.35813000 0.17664100 0.00000000 1
Co Co10 1 0.82335900 0.64187000 0.00000000 1
Co Co11 1 0.82602100 0.17397900 0.00000000 1
|
# generated using pymatgen
data_ScAlCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19652000
_cell_length_b 8.81717601
_cell_length_c 8.14449800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAlCo
_chemical_formula_sum 'Sc8 Al8 Co8'
_cell_volume 373.16975246
_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
Sc Sc0 1 0.00000000 0.66662200 0.70497900 1.0
Sc Sc1 1 0.00000000 0.32922867 0.82662900 1.0
Sc Sc2 1 0.00000000 0.32922867 0.17337100 1.0
Sc Sc3 1 0.00000000 0.66662200 0.29502100 1.0
Sc Sc4 1 0.50000000 0.16662200 0.70497900 1.0
Sc Sc5 1 0.50000000 0.82922867 0.82662900 1.0
Sc Sc6 1 0.50000000 0.82922867 0.17337100 1.0
Sc Sc7 1 0.50000000 0.16662200 0.29502100 1.0
Al Al8 1 0.00000000 0.00618667 0.76946400 1.0
Al Al9 1 0.00000000 0.00618667 0.23053600 1.0
Al Al10 1 0.24535067 0.41135467 0.50000000 1.0
Al Al11 1 0.75464933 0.41135467 0.50000000 1.0
Al Al12 1 0.50000000 0.50618667 0.76946400 1.0
Al Al13 1 0.50000000 0.50618667 0.23053600 1.0
Al Al14 1 0.74535067 0.91135467 0.50000000 1.0
Al Al15 1 0.25464933 0.91135467 0.50000000 1.0
Co Co16 1 0.00000000 0.16567867 0.50000000 1.0
Co Co17 1 0.76736317 0.59072217 0.00000000 1.0
Co Co18 1 0.23263683 0.59072217 0.00000000 1.0
Co Co19 1 0.00000000 0.82599867 0.00000000 1.0
Co Co20 1 0.50000000 0.66567867 0.50000000 1.0
Co Co21 1 0.26736317 0.09072217 0.00000000 1.0
Co Co22 1 0.73263683 0.09072217 0.00000000 1.0
Co Co23 1 0.50000000 0.32599867 0.00000000 1.0
|
[
[
0.05346102945832896,
2.984566602484478,
5.741700055542001
],
[
2.6162683279167798,
1.4740073076519256,
6.732478237242002
],
[
2.6162683279167798,
1.4740073076519256,
1.412019762758001
],
[
0.05346102945832896,
2.984566602484478,
2.4027979444580003
],
[
5.070120698972928,
0.027796761052239497,
6.266898009072001
],
[
5.070120698972928,
0.027796761052239497,
1.8775999909280001
],
[
2.6398472571819958,
2.9401711742725216,
4.072249000000001
],
[
1.345018322906879,
0.7431749914182502,
4.072249
],
[
3.8586069565973626,
0.7418185058974209,
4.072249
],
[
0.016191911722303227,
1.6032942560216492,
8.144498
],
[
1.2436944695910963,
3.6860546598825263,
8.144498
],
[
-1.157235558170982,
3.6979720343262468,
8.144498
]
] |
[
[
5.1172847500000005,
0,
3.133433194706532e-16
],
[
-2.478793688890757,
4.476849903726717,
3.1334331947065315e-16
],
[
0,
0,
8.144498
]
] |
[
21,
21,
21,
21,
13,
13,
13,
13,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.48219
| 0
| 0.010346
| 38
| 38
|
[
"Al",
"Co",
"Sc"
] |
mp-1205663
|
mp-1205663
|
Sr2ZrTiO6
|
# generated using pymatgen
data_Sr2ZrTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05787500
_cell_length_b 4.05787500
_cell_length_c 8.28339500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZrTiO6
_chemical_formula_sum 'Sr2 Zr1 Ti1 O6'
_cell_volume 136.39727725
_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 0.03415300 1
Sr Sr1 1 0.50000000 0.50000000 0.49771600 1
Zr Zr2 1 0.00000000 0.00000000 0.75217100 1
Ti Ti3 1 0.00000000 0.00000000 0.25412500 1
O O4 1 0.50000000 0.00000000 0.23752800 1
O O5 1 0.00000000 0.50000000 0.23752800 1
O O6 1 0.50000000 0.00000000 0.71355700 1
O O7 1 0.00000000 0.50000000 0.71355700 1
O O8 1 0.00000000 0.00000000 0.99817900 1
O O9 1 0.00000000 0.00000000 0.47358600 1
|
# generated using pymatgen
data_Sr2ZrTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05787500
_cell_length_b 4.05787500
_cell_length_c 8.28339500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2ZrTiO6
_chemical_formula_sum 'Sr2 Zr1 Ti1 O6'
_cell_volume 136.39727725
_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 0.03415300 1.0
Sr Sr1 1 0.50000000 0.50000000 0.49771600 1.0
Zr Zr2 1 0.00000000 0.00000000 0.75217100 1.0
Ti Ti3 1 0.00000000 0.00000000 0.25412500 1.0
O O4 1 0.50000000 0.00000000 0.23752800 1.0
O O5 1 0.00000000 0.50000000 0.23752800 1.0
O O6 1 0.50000000 0.00000000 0.71355700 1.0
O O7 1 0.00000000 0.50000000 0.71355700 1.0
O O8 1 0.00000000 0.00000000 0.99817900 1.0
O O9 1 0.00000000 0.00000000 0.47358600 1.0
|
[
[
2.0289375,
2.0289375,
0.2829027894350003
],
[
2.0289375,
2.0289375,
4.12277822582
],
[
0,
0,
6.230529500545001
],
[
0,
0,
2.105017754375
],
[
2.0289375,
0,
1.96753824756
],
[
-1.2423659075225164e-16,
2.0289375,
1.96753824756
],
[
2.0289375,
0,
5.910674486015001
],
[
-1.2423659075225164e-16,
2.0289375,
5.910674486015001
],
[
0,
0,
8.268310937705001
],
[
0,
0,
3.9228999044700004
]
] |
[
[
4.057875,
0,
2.484731815045033e-16
],
[
-2.484731815045033e-16,
4.057875,
2.484731815045033e-16
],
[
0,
0,
8.283395
]
] |
[
38,
38,
40,
22,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.562286
| 1.9486
| 0.044962
| 99
| 99
|
[
"O",
"Sr",
"Ti",
"Zr"
] |
mp-1213179
|
mp-1213179
|
CsGa(SO4)2
|
# generated using pymatgen
data_CsGa(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92670775
_cell_length_b 4.92670775
_cell_length_c 8.83042000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999669
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsGa(SO4)2
_chemical_formula_sum 'Cs1 Ga1 S2 O8'
_cell_volume 185.62035926
_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
Cs Cs0 1 0.00000000 0.00000000 0.50000000 1
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.33333300 0.66666700 0.19931200 1
S S3 1 0.66666700 0.33333300 0.80068800 1
O O4 1 0.08854900 0.35051400 0.14346400 1
O O5 1 0.64948600 0.73803500 0.14346400 1
O O6 1 0.35051400 0.08854900 0.85653600 1
O O7 1 0.26196500 0.91145100 0.14346400 1
O O8 1 0.73803500 0.64948600 0.85653600 1
O O9 1 0.91145100 0.26196500 0.85653600 1
O O10 1 0.33333300 0.66666700 0.36457500 1
O O11 1 0.66666700 0.33333300 0.63542500 1
|
# generated using pymatgen
data_CsGa(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92670775
_cell_length_b 4.92670775
_cell_length_c 8.83042000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsGa(SO4)2
_chemical_formula_sum 'Cs1 Ga1 S2 O8'
_cell_volume 185.62035282
_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
Cs Cs0 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1.0
S S2 1 0.33333333 0.66666667 0.19931200 1.0
S S3 1 0.66666667 0.33333333 0.80068800 1.0
O O4 1 0.08854900 0.35051400 0.14346400 1.0
O O5 1 0.64948600 0.73803500 0.14346400 1.0
O O6 1 0.35051400 0.08854900 0.85653600 1.0
O O7 1 0.26196500 0.91145100 0.14346400 1.0
O O8 1 0.73803500 0.64948600 0.85653600 1.0
O O9 1 0.91145100 0.26196500 0.85653600 1.0
O O10 1 0.33333333 0.66666667 0.36457500 1.0
O O11 1 0.66666667 0.33333333 0.63542500 1.0
|
[
[
0,
0,
4.41521
],
[
0,
0,
0
],
[
2.463353998243151,
1.4222179991224015,
7.0704113289600015
],
[
-5.523991633185178e-16,
2.8444359982448035,
1.7600086710400011
],
[
3.8451403999556697,
1.1177140144202997,
7.563572625120001
],
[
1.5087525934899662,
0.37780794481286883,
7.56357262512
],
[
1.3817864017125185,
3.1489399829469047,
1.2668473748800015
],
[
2.0361690012838167,
2.771132038134036,
7.563572625120001
],
[
-0.9546014047531847,
3.888846052554336,
1.2668473748800009
],
[
-0.42718499695933515,
1.4955219592331688,
1.2668473748800007
],
[
2.463353998243151,
1.4222179991224015,
5.611069628500001
],
[
-5.523991633185178e-16,
2.8444359982448035,
3.2193503715000005
]
] |
[
[
4.926707996486302,
0,
1.3956227895723245e-15
],
[
-2.463353998243151,
4.266653997367205,
3.0167384381859794e-16
],
[
0,
0,
8.83042
]
] |
[
55,
31,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.12578
| 4.0102
| 0
| 150
| 150
|
[
"Cs",
"Ga",
"O",
"S"
] |
mp-542951
|
mp-542951
|
Cs2NaHoCl6
|
# generated using pymatgen
data_Cs2NaHoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67653082
_cell_length_b 7.67653082
_cell_length_c 7.67653082
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaHoCl6
_chemical_formula_sum 'Cs2 Na1 Ho1 Cl6'
_cell_volume 319.87477698
_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
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Ho Ho3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.24229200 0.24229200 0.75770800 1
Cl Cl5 1 0.24229200 0.75770800 0.75770800 1
Cl Cl6 1 0.75770800 0.24229200 0.24229200 1
Cl Cl7 1 0.24229200 0.75770800 0.24229200 1
Cl Cl8 1 0.75770800 0.24229200 0.75770800 1
Cl Cl9 1 0.75770800 0.75770800 0.24229200 1
|
# generated using pymatgen
data_Cs2NaHoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.85625400
_cell_length_b 10.85625400
_cell_length_c 10.85625400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaHoCl6
_chemical_formula_sum 'Cs8 Na4 Ho4 Cl24'
_cell_volume 1279.49910706
_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
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Ho Ho12 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho13 1 0.00000000 0.50000000 0.50000000 1.0
Ho Ho14 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.74229200 0.50000000 0.00000000 1.0
Cl Cl17 1 0.00000000 0.75770800 0.00000000 1.0
Cl Cl18 1 0.00000000 0.24229200 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74229200 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25770800 1.0
Cl Cl21 1 0.75770800 0.00000000 0.00000000 1.0
Cl Cl22 1 0.74229200 0.00000000 0.50000000 1.0
Cl Cl23 1 0.00000000 0.25770800 0.50000000 1.0
Cl Cl24 1 0.00000000 0.74229200 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24229200 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75770800 1.0
Cl Cl27 1 0.75770800 0.50000000 0.50000000 1.0
Cl Cl28 1 0.24229200 0.50000000 0.50000000 1.0
Cl Cl29 1 0.50000000 0.75770800 0.50000000 1.0
Cl Cl30 1 0.50000000 0.24229200 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24229200 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75770800 1.0
Cl Cl33 1 0.25770800 0.00000000 0.50000000 1.0
Cl Cl34 1 0.24229200 0.00000000 0.00000000 1.0
Cl Cl35 1 0.50000000 0.25770800 0.00000000 1.0
Cl Cl36 1 0.50000000 0.74229200 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74229200 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25770800 1.0
Cl Cl39 1 0.25770800 0.50000000 0.00000000 1.0
|
[
[
2.2160235676847293,
1.566965291979076,
3.838265409999999
],
[
6.64807070305419,
4.700895875937233,
11.514796229999998
],
[
4.4320471353694595,
3.1339305839581546,
7.676530819999998
],
[
0,
0,
0
],
[
2.147699129045875,
1.518652618096778,
7.67653082
],
[
5.574221138531253,
1.5186526180967774,
9.65483422456056
],
[
3.2898731322076684,
4.7492085498195316,
5.698227415439439
],
[
3.2898731322076684,
4.7492085498195316,
9.65483422456056
],
[
5.574221138531253,
1.5186526180967774,
5.698227415439439
],
[
6.716395141693046,
4.749208549819531,
7.676530819999997
]
] |
[
[
6.648070703054189,
0,
3.838265409999999
],
[
2.216023567684731,
6.267861167916312,
3.8382654099999987
],
[
0,
0,
7.67653082
]
] |
[
55,
55,
11,
67,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.503487
| 5.3398
| 0
| 225
| 225
|
[
"Cl",
"Cs",
"Ho",
"Na"
] |
mp-8996
|
mp-8996
|
Sc3RuC4
|
# generated using pymatgen
data_Sc3RuC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81640997
_cell_length_b 6.81640997
_cell_length_c 6.81640997
_cell_angle_alpha 151.69801294
_cell_angle_beta 141.41611252
_cell_angle_gamma 48.53542937
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3RuC4
_chemical_formula_sum 'Sc3 Ru1 C4'
_cell_volume 93.28332802
_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 0.81060000 0.81060000 0.00000000 1
Sc Sc1 1 0.18940000 0.18940000 0.00000000 1
Sc Sc2 1 0.50000000 0.00000000 0.50000000 1
Ru Ru3 1 0.00000000 0.50000000 0.50000000 1
C C4 1 0.78780900 0.62913400 0.15867500 1
C C5 1 0.21219100 0.37086600 0.84132500 1
C C6 1 0.52954100 0.37086600 0.15867500 1
C C7 1 0.47045900 0.62913400 0.84132500 1
|
# generated using pymatgen
data_Sc3RuC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33292600
_cell_length_b 4.50403400
_cell_length_c 12.42815600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3RuC4
_chemical_formula_sum 'Sc6 Ru2 C8'
_cell_volume 186.56665598
_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 0.18940000 1.0
Sc Sc1 1 0.50000000 0.50000000 0.31060000 1.0
Sc Sc2 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc3 1 0.50000000 0.50000000 0.68940000 1.0
Sc Sc4 1 0.00000000 0.00000000 0.81060000 1.0
Sc Sc5 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru6 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru7 1 0.00000000 0.50000000 0.50000000 1.0
C C8 1 0.00000000 0.15867500 0.37086600 1.0
C C9 1 0.50000000 0.34132500 0.12913400 1.0
C C10 1 0.50000000 0.65867500 0.12913400 1.0
C C11 1 0.00000000 0.84132500 0.37086600 1.0
C C12 1 0.50000000 0.65867500 0.87086600 1.0
C C13 1 0.00000000 0.84132500 0.62913400 1.0
C C14 1 0.00000000 0.15867500 0.62913400 1.0
C C15 1 0.50000000 0.34132500 0.87086600 1.0
|
[
[
0.5410413814033503,
0.8020205102862038,
2.1458910468348367
],
[
2.3155657009797017,
3.4325122789756954,
2.367641152303688
],
[
3.0441974092273916,
2.1172663946309496,
-1.5588526036107777
],
[
1.6158938680358657,
1.384259741784105e-17,
-0.4074137181800401
],
[
1.1189502324391245,
0.8985297470862718,
4.438006719326737
],
[
1.7376568499439269,
3.3360030421756273,
0.07552547981178824
],
[
1.8567204303920306,
1.9921740615033636,
0.5477582534658059
],
[
0.9998866519910217,
2.2423587277585355,
3.9657739456727197
]
] |
[
[
3.2317877360717318,
0,
-0.8148274363600805
],
[
-0.3751806536886806,
4.234532789261899,
-1.4880503345013942
],
[
0,
0,
6.81640997
]
] |
[
21,
21,
21,
44,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.468391
| 0
| 0.002485
| 71
| 71
|
[
"Sc",
"Ru",
"C"
] |
mp-1102737
|
mp-1102737
|
HoAlPd
|
# generated using pymatgen
data_HoAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47294300
_cell_length_b 6.87758700
_cell_length_c 7.74257600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAlPd
_chemical_formula_sum 'Ho4 Al4 Pd4'
_cell_volume 238.18528845
_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 0.25000000 0.03266700 0.68031600 1
Ho Ho1 1 0.25000000 0.53266700 0.81968400 1
Ho Ho2 1 0.75000000 0.96733300 0.31968400 1
Ho Ho3 1 0.75000000 0.46733300 0.18031600 1
Al Al4 1 0.25000000 0.14636000 0.06218000 1
Al Al5 1 0.25000000 0.64636000 0.43782000 1
Al Al6 1 0.75000000 0.85364000 0.93782000 1
Al Al7 1 0.75000000 0.35364000 0.56218000 1
Pd Pd8 1 0.25000000 0.27336800 0.38282800 1
Pd Pd9 1 0.25000000 0.77336800 0.11717200 1
Pd Pd10 1 0.75000000 0.72663200 0.61717200 1
Pd Pd11 1 0.75000000 0.22663200 0.88282800 1
|
# generated using pymatgen
data_HoAlPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47294300
_cell_length_b 6.87758700
_cell_length_c 7.74257600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAlPd
_chemical_formula_sum 'Ho4 Al4 Pd4'
_cell_volume 238.18528845
_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 0.25000000 0.03266700 0.31968400 1.0
Ho Ho1 1 0.25000000 0.53266700 0.18031600 1.0
Ho Ho2 1 0.75000000 0.96733300 0.68031600 1.0
Ho Ho3 1 0.75000000 0.46733300 0.81968400 1.0
Al Al4 1 0.25000000 0.14636000 0.93782000 1.0
Al Al5 1 0.25000000 0.64636000 0.56218000 1.0
Al Al6 1 0.75000000 0.85364000 0.06218000 1.0
Al Al7 1 0.75000000 0.35364000 0.43782000 1.0
Pd Pd8 1 0.25000000 0.27336800 0.61717200 1.0
Pd Pd9 1 0.25000000 0.77336800 0.88282800 1.0
Pd Pd10 1 0.75000000 0.72663200 0.38282800 1.0
Pd Pd11 1 0.75000000 0.22663200 0.11717200 1.0
|
[
[
1.11823575,
0.224670134529,
5.267398334016
],
[
1.1182357499999998,
3.663463634529,
6.346465665984
],
[
3.3547072499999993,
6.652916865471,
2.475177665984001
],
[
3.3547072499999997,
3.214123365471,
1.3961103340160004
],
[
1.11823575,
1.00660363332,
0.4814333756800001
],
[
1.1182357499999998,
4.44539713332,
3.3898546243200003
],
[
3.3547072499999993,
5.87098336668,
7.261142624320001
],
[
3.3547072499999997,
2.43218986668,
4.35272137568
],
[
1.1182357499999998,
1.880112203016,
2.964074884928
],
[
1.1182357499999998,
5.318905703016,
0.9072131150720003
],
[
3.3547072499999993,
4.997474796984,
4.778501115072001
],
[
3.3547072499999997,
1.558681296984,
6.835362884927999
]
] |
[
[
4.472943,
0,
2.7388876638592796e-16
],
[
-4.211307452703724e-16,
6.877587,
4.211307452703724e-16
],
[
0,
0,
7.742576
]
] |
[
67,
67,
67,
67,
13,
13,
13,
13,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.887588
| 0
| 0
| 62
| 62
|
[
"Al",
"Ho",
"Pd"
] |
mp-1187079
|
mp-1187079
|
Sr2CdHg
|
# generated using pymatgen
data_Sr2CdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71240880
_cell_length_b 5.71240880
_cell_length_c 5.71240880
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CdHg
_chemical_formula_sum 'Sr2 Cd1 Hg1'
_cell_volume 131.80832494
_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 0.75000000 0.75000000 0.75000000 1
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sr2CdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07856600
_cell_length_b 8.07856600
_cell_length_c 8.07856600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CdHg
_chemical_formula_sum 'Sr8 Cd4 Hg4'
_cell_volume 527.23329951
_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 0.75000000 0.25000000 0.25000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd8 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.6490303792005934,
1.1660405635153626,
2.8562043999999998
],
[
4.947091137601781,
3.498121690546091,
8.568613200000001
],
[
3.2980607584011876,
2.3320811270307273,
5.7124088
],
[
0,
0,
0
]
] |
[
[
4.947091137601781,
0,
2.8562044000000006
],
[
1.6490303792005938,
4.664162254061455,
2.8562044000000006
],
[
0,
0,
5.7124088
]
] |
[
38,
38,
48,
80
] |
[
1,
1,
1
] | -0.418431
| 0
| 0.008868
| 225
| 225
|
[
"Cd",
"Hg",
"Sr"
] |
mp-1225915
|
mp-1225915
|
La2Al6CuAu
|
# generated using pymatgen
data_La2Al6CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34381000
_cell_length_b 4.34381000
_cell_length_c 10.85863700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Al6CuAu
_chemical_formula_sum 'La2 Al6 Cu1 Au1'
_cell_volume 204.88820451
_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 0.99717100 1
La La1 1 0.50000000 0.50000000 0.48988700 1
Al Al2 1 0.50000000 0.00000000 0.24402900 1
Al Al3 1 0.00000000 0.50000000 0.75505600 1
Al Al4 1 0.00000000 0.50000000 0.24402900 1
Al Al5 1 0.50000000 0.00000000 0.75505600 1
Al Al6 1 0.00000000 0.00000000 0.39516700 1
Al Al7 1 0.50000000 0.50000000 0.90715800 1
Cu Cu8 1 0.50000000 0.50000000 0.13067900 1
Au Au9 1 0.00000000 0.00000000 0.62776800 1
|
# generated using pymatgen
data_La2Al6CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34381000
_cell_length_b 4.34381000
_cell_length_c 10.85863700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Al6CuAu
_chemical_formula_sum 'La2 Al6 Cu1 Au1'
_cell_volume 204.88820451
_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 0.99717100 1.0
La La1 1 0.50000000 0.50000000 0.48988700 1.0
Al Al2 1 0.50000000 0.00000000 0.24402900 1.0
Al Al3 1 0.00000000 0.50000000 0.75505600 1.0
Al Al4 1 0.00000000 0.50000000 0.24402900 1.0
Al Al5 1 0.50000000 0.00000000 0.75505600 1.0
Al Al6 1 0.00000000 0.00000000 0.39516700 1.0
Al Al7 1 0.50000000 0.50000000 0.90715800 1.0
Cu Cu8 1 0.50000000 0.50000000 0.13067900 1.0
Au Au9 1 0.00000000 0.00000000 0.62776800 1.0
|
[
[
0,
0,
10.827917915927
],
[
2.171905,
2.171905,
5.319505104019
],
[
2.171905,
0,
2.6498223284730003
],
[
-1.329908253151066e-16,
2.171905,
8.198879018671999
],
[
-1.329908253151066e-16,
2.171905,
2.6498223284730003
],
[
2.171905,
0,
8.198879018671999
],
[
0,
0,
4.290975007379
],
[
2.171905,
2.171905,
9.850499423646001
],
[
2.171905,
2.171905,
1.418995824523
],
[
0,
0,
6.816704832216
]
] |
[
[
4.34381,
0,
2.659816506302132e-16
],
[
-2.659816506302132e-16,
4.34381,
2.659816506302132e-16
],
[
0,
0,
10.858637
]
] |
[
57,
57,
13,
13,
13,
13,
13,
13,
29,
79
] |
[
1,
1,
1
] | -0.568573
| 0
| 0.003352
| 99
| 99
|
[
"Al",
"Au",
"Cu",
"La"
] |
mp-19384
|
mp-19384
|
Ni(AsO3)2
|
# generated using pymatgen
data_Ni(AsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84553663
_cell_length_b 9.04108000
_cell_length_c 4.84553600
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.99999569
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni(AsO3)2
_chemical_formula_sum 'Ni2 As4 O12'
_cell_volume 183.83773826
_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 0.00000000 0.50000000 0.00000000 1
Ni Ni1 1 0.00000000 0.00000000 0.00000000 1
As As2 1 0.66666700 0.25000000 0.33333300 1
As As3 1 0.66666700 0.75000000 0.33333300 1
As As4 1 0.33333300 0.25000000 0.66666700 1
As As5 1 0.33333300 0.75000000 0.66666700 1
O O6 1 0.36209700 0.36366000 0.36209700 1
O O7 1 0.36209700 0.86366000 0.36209700 1
O O8 1 0.00000000 0.36366000 0.63790300 1
O O9 1 0.00000000 0.86366000 0.63790300 1
O O10 1 0.63790300 0.36366000 0.00000000 1
O O11 1 0.63790300 0.86366000 0.00000000 1
O O12 1 0.00000000 0.13634000 0.36209700 1
O O13 1 0.00000000 0.63634000 0.36209700 1
O O14 1 0.36209700 0.13634000 0.00000000 1
O O15 1 0.36209700 0.63634000 0.00000000 1
O O16 1 0.63790300 0.13634000 0.63790300 1
O O17 1 0.63790300 0.63634000 0.63790300 1
|
# generated using pymatgen
data_Ni(AsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84553632
_cell_length_b 4.84553632
_cell_length_c 4.52054000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni(AsO3)2
_chemical_formula_sum 'Ni1 As2 O6'
_cell_volume 91.91886511
_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 1.0
As As1 1 0.33333333 0.66666667 0.50000000 1.0
As As2 1 0.66666667 0.33333333 0.50000000 1.0
O O3 1 0.36209700 0.36209700 0.72732000 1.0
O O4 1 0.63790300 0.00000000 0.72732000 1.0
O O5 1 0.00000000 0.63790300 0.72732000 1.0
O O6 1 0.36209700 0.00000000 0.27268000 1.0
O O7 1 0.00000000 0.36209700 0.27268000 1.0
O O8 1 0.63790300 0.63790300 0.27268000 1.0
|
[
[
2.0496436069371098e-32,
3.550087479400511e-32,
4.52054
],
[
0,
0,
0
],
[
2.422768105332778,
1.3987858175417358,
6.78081
],
[
2.422768105332779,
1.3987858175417356,
2.2602700000000002
],
[
-4.199999722396833e-7,
2.797571635083472,
6.78081
],
[
-4.199999722396833e-7,
2.797571635083472,
2.2602700000000002
],
[
0.6682134079787101,
4.196357452625207,
5.7532008472000005
],
[
3.090982353311433,
1.2594791999734692e-16,
1.2326608472000002
],
[
0.8772769105559531,
1.5194884445232297,
5.7532008472
],
[
0.8772769105559531,
1.5194884445232297,
1.2326608472000002
],
[
3.300045052130948,
2.6768690081019777,
5.7532008472000005
],
[
3.300045052130949,
2.6768690081019777,
1.2326608472000005
],
[
1.545490774776853,
2.6768690081019777,
7.808419152799999
],
[
1.545490774776853,
2.6768690081019777,
3.2878791528
],
[
3.968259263867386,
1.5194884445232297,
7.808419152799999
],
[
3.968259263867386,
1.5194884445232297,
3.2878791528
],
[
1.754554277354096,
3.535962973793027e-17,
7.808419152799999
],
[
-0.6682146679786267,
4.196357452625207,
3.2878791528
]
] |
[
[
4.845536630665529,
0,
2.967035462447895e-16
],
[
-2.422768945332723,
4.196357452625207,
2.9670354620403763e-16
],
[
0,
0,
9.04108
]
] |
[
28,
28,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.60308
| 2.2427
| 0
| 162
| 162
|
[
"Ni",
"As",
"O"
] |
mp-1184512
|
mp-1184512
|
GdYCu2
|
# generated using pymatgen
data_GdYCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92044638
_cell_length_b 4.92044638
_cell_length_c 4.92044638
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdYCu2
_chemical_formula_sum 'Gd1 Y1 Cu2'
_cell_volume 84.23615053
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.50000000 0.50000000 0.50000000 1
Y Y1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.75000000 0.75000000 0.75000000 1
Cu Cu3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_GdYCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95856200
_cell_length_b 6.95856200
_cell_length_c 6.95856200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdYCu2
_chemical_formula_sum 'Gd4 Y4 Cu8'
_cell_volume 336.94460262
_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
Gd Gd0 1 0.00000000 0.50000000 0.00000000 1.0
Gd Gd1 1 0.00000000 0.00000000 0.50000000 1.0
Gd Gd2 1 0.50000000 0.50000000 0.50000000 1.0
Gd Gd3 1 0.50000000 0.00000000 0.00000000 1.0
Y Y4 1 0.00000000 0.00000000 0.00000000 1.0
Y Y5 1 0.00000000 0.50000000 0.50000000 1.0
Y Y6 1 0.50000000 0.00000000 0.50000000 1.0
Y Y7 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu8 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu9 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu10 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu11 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu12 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu13 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu14 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.840821042026119,
2.008763822954104,
4.92044638
],
[
0,
0,
0
],
[
1.4204105210130595,
1.0043819114770516,
2.46022319
],
[
4.261231563039178,
3.013145734431155,
7.3806695699999985
]
] |
[
[
4.261231563039179,
0,
2.4602231899999993
],
[
1.4204105210130586,
4.017527645908206,
2.46022319
],
[
0,
0,
4.920446379999999
]
] |
[
64,
39,
29,
29
] |
[
1,
1,
1
] | -0.22094
| 0
| 0.013985
| 225
| 225
|
[
"Cu",
"Gd",
"Y"
] |
mp-1226877
|
mp-1226877
|
CdPb3Se4
|
# generated using pymatgen
data_CdPb3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.17643627
_cell_length_b 14.17643627
_cell_length_c 14.17643599
_cell_angle_alpha 17.64004192
_cell_angle_beta 17.64004192
_cell_angle_gamma 17.64004022
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdPb3Se4
_chemical_formula_sum 'Cd1 Pb3 Se4'
_cell_volume 228.36871736
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1
Pb Pb1 1 0.25386400 0.25386400 0.25386400 1
Pb Pb2 1 0.50000000 0.50000000 0.50000000 1
Pb Pb3 1 0.74613600 0.74613600 0.74613600 1
Se Se4 1 0.12355000 0.12355000 0.12355000 1
Se Se5 1 0.37008900 0.37008900 0.37008900 1
Se Se6 1 0.62991100 0.62991100 0.62991100 1
Se Se7 1 0.87645000 0.87645000 0.87645000 1
|
# generated using pymatgen
data_CdPb3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34737819
_cell_length_b 4.34737819
_cell_length_c 41.85741262
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdPb3Se4
_chemical_formula_sum 'Cd3 Pb9 Se12'
_cell_volume 685.10613266
_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
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd1 1 0.66666667 0.33333333 0.33333333 1.0
Cd Cd2 1 0.33333333 0.66666667 0.66666667 1.0
Pb Pb3 1 0.33333333 0.66666667 0.92053067 1.0
Pb Pb4 1 0.66666667 0.33333333 0.83333333 1.0
Pb Pb5 1 0.00000000 0.00000000 0.74613600 1.0
Pb Pb6 1 0.00000000 0.00000000 0.25386400 1.0
Pb Pb7 1 0.33333333 0.66666667 0.16666667 1.0
Pb Pb8 1 0.66666667 0.33333333 0.07946933 1.0
Pb Pb9 1 0.66666667 0.33333333 0.58719733 1.0
Pb Pb10 1 1.00000000 1.00000000 0.50000000 1.0
Pb Pb11 1 0.33333333 0.66666667 0.41280267 1.0
Se Se12 1 0.33333333 0.66666667 0.79021667 1.0
Se Se13 1 0.66666667 0.33333333 0.70342233 1.0
Se Se14 1 0.66666667 0.33333333 0.96324433 1.0
Se Se15 1 0.00000000 0.00000000 0.87645000 1.0
Se Se16 1 0.00000000 0.00000000 0.12355000 1.0
Se Se17 1 0.33333333 0.66666667 0.03675567 1.0
Se Se18 1 0.33333333 0.66666667 0.29657767 1.0
Se Se19 1 0.66666667 0.33333333 0.20978333 1.0
Se Se20 1 0.66666667 0.33333333 0.45688333 1.0
Se Se21 1 0.00000000 0.00000000 0.37008900 1.0
Se Se22 1 0.00000000 0.00000000 0.62991100 1.0
Se Se23 1 0.33333333 0.66666667 0.54311667 1.0
|
[
[
0,
0,
0
],
[
1.6227595113948525,
0.9519396646811292,
3.7182212610882686
],
[
3.1961197952345595,
1.874900861644678,
7.7548062264632005
],
[
4.769480079074268,
2.7978620586082275,
11.79139119183813
],
[
0.7897612014024596,
0.46328800291239997,
9.086653942301059
],
[
2.3656975577971258,
1.3877603699704344,
13.10663686667864
],
[
4.026542032671993,
2.3620413533189217,
2.40297558624776
],
[
5.60247838906666,
3.286513720376957,
6.422958510625342
]
] |
[
[
4.295970071884774,
0,
0.6665882314632002
],
[
2.096269518584345,
3.749801723289357,
0.6665882314632002
],
[
0,
0,
14.17643599
]
] |
[
48,
82,
82,
82,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.770463
| 0.6773
| 0.04092
| 166
| 166
|
[
"Cd",
"Pb",
"Se"
] |
mp-1078202
|
mp-1078202
|
Yb2SnGe2
|
# generated using pymatgen
data_Yb2SnGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37513800
_cell_length_b 7.37513800
_cell_length_c 4.38733100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2SnGe2
_chemical_formula_sum 'Yb4 Sn2 Ge4'
_cell_volume 238.63860567
_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
Yb Yb0 1 0.67599800 0.17599800 0.50000000 1
Yb Yb1 1 0.32400200 0.82400200 0.50000000 1
Yb Yb2 1 0.17599800 0.32400200 0.50000000 1
Yb Yb3 1 0.82400200 0.67599800 0.50000000 1
Sn Sn4 1 0.50000000 0.50000000 0.00000000 1
Sn Sn5 1 0.00000000 0.00000000 0.00000000 1
Ge Ge6 1 0.11959800 0.61959800 0.00000000 1
Ge Ge7 1 0.88040200 0.38040200 0.00000000 1
Ge Ge8 1 0.61959800 0.88040200 0.00000000 1
Ge Ge9 1 0.38040200 0.11959800 0.00000000 1
|
# generated using pymatgen
data_Yb2SnGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37513800
_cell_length_b 7.37513800
_cell_length_c 4.38733100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2SnGe2
_chemical_formula_sum 'Yb4 Sn2 Ge4'
_cell_volume 238.63860567
_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
Yb Yb0 1 0.17599800 0.67599800 0.50000000 1.0
Yb Yb1 1 0.82400200 0.32400200 0.50000000 1.0
Yb Yb2 1 0.32400200 0.17599800 0.50000000 1.0
Yb Yb3 1 0.67599800 0.82400200 0.50000000 1.0
Sn Sn4 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge6 1 0.61959800 0.11959800 0.00000000 1.0
Ge Ge7 1 0.38040200 0.88040200 0.00000000 1.0
Ge Ge8 1 0.88040200 0.61959800 0.00000000 1.0
Ge Ge9 1 0.11959800 0.38040200 0.00000000 1.0
|
[
[
2.1936654999999994,
4.985578537724,
1.2980095377240004
],
[
2.1936655,
2.389559462276,
6.077128462276
],
[
2.1936655,
1.298009537724,
2.3895594622760004
],
[
2.1936654999999994,
6.077128462276,
4.985578537724
],
[
-2.2579847862425027e-16,
3.687569,
3.6875690000000003
],
[
0,
0,
0
],
[
-5.4010092893006106e-17,
0.882051754524,
4.569620754524
],
[
4.387331,
6.493086245476,
2.805517245476001
],
[
-2.798085715172565e-16,
4.569620754523999,
6.493086245476001
],
[
-1.7178838573124413e-16,
2.805517245476,
0.8820517545240001
]
] |
[
[
4.387331,
0,
2.686465432974978e-16
],
[
-4.515969572485006e-16,
7.375138,
4.515969572485006e-16
],
[
0,
0,
7.375138
]
] |
[
70,
70,
70,
70,
50,
50,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.617738
| 0
| 0
| 127
| 127
|
[
"Ge",
"Sn",
"Yb"
] |
mp-980067
|
mp-980067
|
YHoCu2
|
# generated using pymatgen
data_YHoCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88781906
_cell_length_b 4.88781906
_cell_length_c 4.88781906
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YHoCu2
_chemical_formula_sum 'Y1 Ho1 Cu2'
_cell_volume 82.57153591
_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
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1
Cu Cu2 1 0.75000000 0.75000000 0.75000000 1
Cu Cu3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_YHoCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91242001
_cell_length_b 6.91242001
_cell_length_c 6.91242001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YHoCu2
_chemical_formula_sum 'Y4 Ho4 Cu8'
_cell_volume 330.28614435
_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
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.00000000 0.50000000 0.50000000 1.0
Y Y2 1 0.50000000 0.00000000 0.50000000 1.0
Y Y3 1 0.50000000 0.50000000 0.00000000 1.0
Ho Ho4 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho5 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho6 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho7 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu8 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu9 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu10 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu11 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu12 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu13 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu14 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.821983650041183,
1.995443775341686,
4.88781906
],
[
1.4109918250205913,
0.9977218876708421,
2.443909529999999
],
[
4.232975475061775,
2.993165663012529,
7.331728589999999
]
] |
[
[
4.232975475061775,
0,
2.4439095299999996
],
[
1.410991825020591,
3.990887550683372,
2.4439095299999996
],
[
0,
0,
4.88781906
]
] |
[
39,
67,
29,
29
] |
[
1,
1,
1
] | -0.248155
| 0
| 0.014516
| 225
| 225
|
[
"Cu",
"Ho",
"Y"
] |
mp-1219457
|
mp-1219457
|
SbAs
|
# generated using pymatgen
data_SbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37958649
_cell_length_b 4.37958649
_cell_length_c 4.37958629
_cell_angle_alpha 55.94861660
_cell_angle_beta 55.94861660
_cell_angle_gamma 55.94861216
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbAs
_chemical_formula_sum 'Sb1 As1'
_cell_volume 53.82323736
_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 0.23017000 0.23017000 0.23017000 1
As As1 1 0.76983000 0.76983000 0.76983000 1
|
# generated using pymatgen
data_SbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10871410
_cell_length_b 4.10871410
_cell_length_c 11.04456425
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbAs
_chemical_formula_sum 'Sb3 As3'
_cell_volume 161.46970936
_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
Sb Sb0 1 0.66666667 0.33333333 0.10316333 1.0
Sb Sb1 1 0.33333333 0.66666667 0.43649667 1.0
Sb Sb2 1 0.00000000 0.00000000 0.76983000 1.0
As As3 1 0.00000000 0.00000000 0.23017000 1.0
As As4 1 0.66666667 0.33333333 0.56350333 1.0
As As5 1 0.33333333 0.66666667 0.89683667 1.0
|
[
[
1.1350003276776448,
0.7795448140382456,
2.242650253610537
],
[
3.7961389505847034,
2.607277161189827,
5.991530869419123
]
] |
[
[
3.6286439759738585,
0,
1.927297416514831
],
[
1.30249530228849,
3.386821975228073,
1.927297416514831
],
[
0,
0,
4.37958629
]
] |
[
51,
33
] |
[
1,
1,
1
] | -0.014963
| 0
| 0
| 160
| 160
|
[
"As",
"Sb"
] |
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