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-1211977
|
mp-1211977
|
K2CoI4
|
# generated using pymatgen
data_K2CoI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18371300
_cell_length_b 7.88800000
_cell_length_c 9.82743598
_cell_angle_alpha 71.78319803
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CoI4
_chemical_formula_sum 'K4 Co2 I8'
_cell_volume 602.59628583
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.78201400 0.55156100 1
K K1 1 0.25000000 0.21798600 0.44843900 1
K K2 1 0.75000000 0.73373200 0.06815200 1
K K3 1 0.25000000 0.26626800 0.93184800 1
Co Co4 1 0.75000000 0.22231900 0.70070500 1
Co Co5 1 0.25000000 0.77768100 0.29929500 1
I I6 1 0.75000000 0.39624000 0.42956300 1
I I7 1 0.25000000 0.60376000 0.57043700 1
I I8 1 0.00155800 0.99237200 0.24012300 1
I I9 1 0.99844200 0.00762800 0.75987700 1
I I10 1 0.50155800 0.00762800 0.75987700 1
I I11 1 0.49844200 0.99237200 0.24012300 1
I I12 1 0.75000000 0.41646100 0.87057200 1
I I13 1 0.25000000 0.58353900 0.12942800 1
|
# generated using pymatgen
data_K2CoI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88800000
_cell_length_b 8.18371300
_cell_length_c 9.82743598
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.21680197
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CoI4
_chemical_formula_sum 'K4 Co2 I8'
_cell_volume 602.59628596
_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 0.78201400 0.25000000 0.44843900 1.0
K K1 1 0.21798600 0.75000000 0.55156100 1.0
K K2 1 0.73373200 0.25000000 0.93184800 1.0
K K3 1 0.26626800 0.75000000 0.06815200 1.0
Co Co4 1 0.22231900 0.25000000 0.29929500 1.0
Co Co5 1 0.77768100 0.75000000 0.70070500 1.0
I I6 1 0.39624000 0.25000000 0.57043700 1.0
I I7 1 0.60376000 0.75000000 0.42956300 1.0
I I8 1 0.99237200 0.99844200 0.75987700 1.0
I I9 1 0.00762800 0.00155800 0.24012300 1.0
I I10 1 0.00762800 0.49844200 0.24012300 1.0
I I11 1 0.99237200 0.50155800 0.75987700 1.0
I I12 1 0.41646100 0.25000000 0.12942800 1.0
I I13 1 0.58353900 0.75000000 0.87057200 1.0
|
[
[
5.85936246912068,
6.13778475,
2.4786410237947853
],
[
1.6332942724730506,
2.04592825,
4.882899793662812
],
[
5.497602016323051,
6.13778475,
7.348370373688478
],
[
1.995054725270679,
2.04592825,
0.013170443769118087
],
[
1.6657599541343762,
6.13778475,
2.3930871049928353
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[
5.826896787459354,
2.04592825,
4.968453712464761
],
[
2.968890307289099,
6.13778475,
4.6288467989174595
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[
4.52376643430463,
2.0459282499999993,
2.7326940185401387
],
[
7.435502755968854,
0.012750224854,
5.020557255931931
],
[
0.05715398562487648,
8.170962775146,
2.340983561525666
],
[
0.05715398562487673,
4.1046067248539995,
2.340983561525667
],
[
7.435502755968854,
4.079106275145999,
5.02055725593193
],
[
3.1203993192608666,
6.13778475,
0.244996218731868
],
[
4.372257422332864,
2.0459282499999993,
7.116544598725729
]
] |
[
[
7.49265674159373,
0,
-2.465895162542404
],
[
-5.011078965295291e-16,
8.183713,
5.011078965295291e-16
],
[
0,
0,
9.82743598
]
] |
[
19,
19,
19,
19,
27,
27,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.099331
| 0.5805
| 0
| 11
| 11
|
[
"Co",
"I",
"K"
] |
mp-5377
|
mp-5377
|
YTaO4
|
# generated using pymatgen
data_YTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54298500
_cell_length_b 5.16156300
_cell_length_c 5.35070045
_cell_angle_alpha 83.47711359
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTaO4
_chemical_formula_sum 'Y2 Ta2 O8'
_cell_volume 152.09504123
_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 0.23205200 0.00000000 0.75000000 1
Y Y1 1 0.76794800 0.00000000 0.25000000 1
Ta Ta2 1 0.69198000 0.50000000 0.75000000 1
Ta Ta3 1 0.30802000 0.50000000 0.25000000 1
O O4 1 0.91241000 0.74997300 0.60132100 1
O O5 1 0.91241000 0.25002700 0.89867900 1
O O6 1 0.08759000 0.25002700 0.39867900 1
O O7 1 0.08759000 0.74997300 0.10132100 1
O O8 1 0.43423400 0.73016300 0.49703700 1
O O9 1 0.43423400 0.26983700 0.00296300 1
O O10 1 0.56576600 0.26983700 0.50296300 1
O O11 1 0.56576600 0.73016300 0.99703700 1
|
# generated using pymatgen
data_YTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16156300
_cell_length_b 5.54298500
_cell_length_c 5.35070045
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.52288641
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTaO4
_chemical_formula_sum 'Y2 Ta2 O8'
_cell_volume 152.09504129
_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 0.00000000 0.76794800 0.75000000 1.0
Y Y1 1 0.00000000 0.23205200 0.25000000 1.0
Ta Ta2 1 0.50000000 0.30802000 0.75000000 1.0
Ta Ta3 1 0.50000000 0.69198000 0.25000000 1.0
O O4 1 0.25002700 0.08759000 0.60132100 1.0
O O5 1 0.74997300 0.08759000 0.89867900 1.0
O O6 1 0.74997300 0.91241000 0.39867900 1.0
O O7 1 0.25002700 0.91241000 0.10132100 1.0
O O8 1 0.26983700 0.56576600 0.49703700 1.0
O O9 1 0.73016300 0.56576600 0.00296300 1.0
O O10 1 0.73016300 0.43423400 0.50296300 1.0
O O11 1 0.26983700 0.43423400 0.99703700 1.0
|
[
[
-0.45588000041000015,
3.987047251368256,
4.25672424478
],
[
-0.1519600001366667,
1.329015750456085,
1.2862607552199996
],
[
2.1249014995900004,
3.987047251368256,
1.7073502397000002
],
[
2.428821499863334,
1.3290157504560853,
3.8356347603000005
],
[
0.9250231552322781,
3.196660320320014,
0.48551005615
],
[
3.3247798439477227,
4.777434182416497,
0.4855100561500002
],
[
3.628699844221056,
2.1194026815043268,
5.05747494385
],
[
1.2289431555056114,
0.538628819407844,
5.05747494385
],
[
1.0906617048792866,
2.642280006237765,
3.13603245151
],
[
3.766981294847381,
0.015751494674405536,
3.13603245151
],
[
3.4630612945740475,
2.673782995586576,
2.4069525484900005
],
[
0.7867417046059532,
5.300311507149935,
2.406952548490001
]
] |
[
[
5.161563000000001,
0,
3.1605458032737056e-16
],
[
-0.6078400005466669,
5.316063001824341,
3.276359089644401e-16
],
[
0,
0,
5.542985
]
] |
[
39,
39,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.716625
| 4.0311
| 0
| 13
| 13
|
[
"Y",
"Ta",
"O"
] |
mp-1190046
|
mp-1190046
|
Sb2Au(XeF6)2
|
# generated using pymatgen
data_Sb2Au(XeF6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67728700
_cell_length_b 7.43756991
_cell_length_c 8.23473011
_cell_angle_alpha 91.02529993
_cell_angle_beta 91.14284224
_cell_angle_gamma 98.06768786
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb2Au(XeF6)2
_chemical_formula_sum 'Sb2 Au1 Xe2 F12'
_cell_volume 344.12825418
_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 0.48006400 0.72350200 0.74201900 1
Sb Sb1 1 0.51993600 0.27649800 0.25798100 1
Au Au2 1 0.00000000 0.00000000 0.00000000 1
Xe Xe3 1 0.97820000 0.22501200 0.73669000 1
Xe Xe4 1 0.02180000 0.77498800 0.26331000 1
F F5 1 0.65322400 0.84316900 0.94364800 1
F F6 1 0.34677600 0.15683100 0.05635200 1
F F7 1 0.30542500 0.61215900 0.55821700 1
F F8 1 0.69457500 0.38784100 0.44178300 1
F F9 1 0.20382000 0.69747900 0.87520600 1
F F10 1 0.79618000 0.30252100 0.12479400 1
F F11 1 0.55785400 0.49811600 0.81733100 1
F F12 1 0.44214600 0.50188400 0.18266900 1
F F13 1 0.77624400 0.76954800 0.63488400 1
F F14 1 0.22375600 0.23045200 0.36511600 1
F F15 1 0.41346500 0.95976900 0.68876100 1
F F16 1 0.58653500 0.04023100 0.31123900 1
|
# generated using pymatgen
data_Sb2Au(XeF6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67728700
_cell_length_b 7.43756991
_cell_length_c 8.23473011
_cell_angle_alpha 91.02529993
_cell_angle_beta 91.14284224
_cell_angle_gamma 98.06768786
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb2Au(XeF6)2
_chemical_formula_sum 'Sb2 Au1 Xe2 F12'
_cell_volume 344.12825399
_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 0.48006400 0.72350200 0.74201900 1.0
Sb Sb1 1 0.51993600 0.27649800 0.25798100 1.0
Au Au2 1 0.00000000 0.00000000 0.00000000 1.0
Xe Xe3 1 0.97820000 0.22501200 0.73669000 1.0
Xe Xe4 1 0.02180000 0.77498800 0.26331000 1.0
F F5 1 0.65322400 0.84316900 0.94364800 1.0
F F6 1 0.34677600 0.15683100 0.05635200 1.0
F F7 1 0.30542500 0.61215900 0.55821700 1.0
F F8 1 0.69457500 0.38784100 0.44178300 1.0
F F9 1 0.20382000 0.69747900 0.87520600 1.0
F F10 1 0.79618000 0.30252100 0.12479400 1.0
F F11 1 0.55785400 0.49811600 0.81733100 1.0
F F12 1 0.44214600 0.50188400 0.18266900 1.0
F F13 1 0.77624400 0.76954800 0.63488400 1.0
F F14 1 0.22375600 0.23045200 0.36511600 1.0
F F15 1 0.41346500 0.95976900 0.68876100 1.0
F F16 1 0.58653500 0.04023100 0.31123900 1.0
|
[
[
1.967649207411849,
5.326675580857319,
5.959677947233893
],
[
2.6618358202043564,
2.035675291506986,
2.0287312956887633
],
[
0,
0,
0
],
[
5.3169035225211125,
1.656617294492437,
5.925731908973496
],
[
-0.6874184949049069,
5.705733577871868,
2.0626773339491598
],
[
2.82528049405058,
6.207706022700538,
7.584504655012758
],
[
1.8042045335656258,
1.1546448496637665,
0.4039045879098989
],
[
1.0929103805777154,
4.506929347675661,
4.480711428199751
],
[
3.5365746470384907,
2.8554215246886443,
3.5076978147229054
],
[
0.4268822720750672,
5.135085124105783,
7.091180404226573
],
[
4.202602755541139,
2.227265748258522,
0.897228838696084
],
[
2.6451028704572366,
3.6673047671386185,
6.60103947567853
],
[
1.9843821571589693,
3.695046105225687,
1.3873697672441263
],
[
3.6006184957399547,
5.665682389126206,
5.037784447677435
],
[
1.0288665318762513,
1.696668483238099,
2.950624795245222
],
[
1.3423285798273221,
7.066156134418217,
5.497209836833204
],
[
3.287156447788884,
0.2961947379460884,
2.491199406089452
]
] |
[
[
5.67615766247887,
0,
-0.11323370104090304
],
[
-1.046672634862664,
7.362350872364305,
-0.13308716603643952
],
[
0,
0,
8.23473011
]
] |
[
51,
51,
79,
54,
54,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.065586
| 0.513
| 0.001832
| 2
| 2
|
[
"Au",
"F",
"Sb",
"Xe"
] |
mp-1225817
|
mp-1225817
|
DyFe2Co2B
|
# generated using pymatgen
data_DyFe2Co2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06930308
_cell_length_b 5.04179819
_cell_length_c 6.84308372
_cell_angle_alpha 89.99078127
_cell_angle_beta 90.04833520
_cell_angle_gamma 119.85780879
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyFe2Co2B
_chemical_formula_sum 'Dy2 Fe4 Co4 B2'
_cell_volume 151.68285991
_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
Dy Dy0 1 0.99889300 0.99942400 0.00243400 1
Dy Dy1 1 0.00074700 0.00036100 0.49368000 1
Fe Fe2 1 0.50135400 0.00061700 0.71315900 1
Fe Fe3 1 0.50133500 0.50076500 0.71319400 1
Fe Fe4 1 0.33452100 0.66712900 0.00277900 1
Fe Fe5 1 0.66321100 0.33162400 0.00299800 1
Co Co6 1 0.99913900 0.49959900 0.28745100 1
Co Co7 1 0.49942200 0.99978100 0.28893500 1
Co Co8 1 0.49948000 0.49975100 0.28884400 1
Co Co9 1 0.00114300 0.50062900 0.71266900 1
B B10 1 0.33102200 0.66561300 0.49694500 1
B B11 1 0.66953400 0.33470700 0.49691400 1
|
# generated using pymatgen
data_DyFe2Co2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04179819
_cell_length_b 8.79284580
_cell_length_c 6.84308372
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyFe2Co2B
_chemical_formula_sum 'Dy4 Fe8 Co8 B4'
_cell_volume 303.36590445
_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 0.50000000 0.00000000 0.99756600 1.0
Dy Dy1 1 0.00000000 0.50000000 0.50632000 1.0
Dy Dy2 1 0.00000000 0.50000000 0.99756600 1.0
Dy Dy3 1 0.50000000 0.00000000 0.50632000 1.0
Fe Fe4 1 0.25000000 0.25000000 0.28684100 1.0
Fe Fe5 1 0.75000000 0.25000000 0.28684100 1.0
Fe Fe6 1 0.50000000 0.33218600 0.99722100 1.0
Fe Fe7 1 0.00000000 0.16781400 0.99722100 1.0
Fe Fe8 1 0.75000000 0.75000000 0.28684100 1.0
Fe Fe9 1 0.25000000 0.75000000 0.28684100 1.0
Fe Fe10 1 0.00000000 0.83218600 0.99722100 1.0
Fe Fe11 1 0.50000000 0.66781400 0.99722100 1.0
Co Co12 1 0.00000000 0.00000000 0.71254900 1.0
Co Co13 1 0.25000000 0.25000000 0.71106500 1.0
Co Co14 1 0.75000000 0.25000000 0.71106500 1.0
Co Co15 1 0.50000000 0.50000000 0.28733100 1.0
Co Co16 1 0.50000000 0.50000000 0.71254900 1.0
Co Co17 1 0.75000000 0.75000000 0.71106500 1.0
Co Co18 1 0.25000000 0.75000000 0.71106500 1.0
Co Co19 1 0.00000000 0.00000000 0.28733100 1.0
B B20 1 0.50000000 0.33393550 0.50305500 1.0
B B21 1 0.00000000 0.16606450 0.50305500 1.0
B B22 1 0.00000000 0.83393550 0.50305500 1.0
B B23 1 0.50000000 0.66606450 0.50305500 1.0
|
[
[
2.523858332677497,
4.391553437079429,
0.012383826533904813
],
[
0.00006515066736447847,
0.003284125944919358,
3.3782906691867924
],
[
1.26218038843369,
2.204162890212985,
4.878063199761958
],
[
-1.259512811271248,
2.2040793582277733,
4.878708514587344
],
[
2.5225151036909543,
1.4706949065868393,
0.01731631989752444
],
[
0.001796204046784176,
2.9157542865540993,
0.01794835621320217
],
[
0.0026977976553936873,
4.392634956466911,
1.9631837146809226
],
[
1.2615194504410125,
2.1956690062429933,
1.9750704357658817
],
[
3.7827161441410273,
2.1959239986189036,
1.974041837191356
],
[
2.5206124153657683,
0.005025108373551756,
4.87644364827174
],
[
2.521327875234949,
1.4553118320469827,
3.398949363173676
],
[
0.0022099993233536132,
2.943552851948645,
3.3978323554768295
]
] |
[
[
5.041798124739202,
0,
-0.0008112111646366287
],
[
-2.518050078694584,
4.396420274323104,
-0.0034652949105329393
],
[
0,
0,
6.84308372
]
] |
[
66,
66,
26,
26,
26,
26,
27,
27,
27,
27,
5,
5
] |
[
1,
1,
1
] | -0.294077
| 0
| 0
| 35
| 35
|
[
"B",
"Co",
"Dy",
"Fe"
] |
mp-684721
|
mp-684721
|
TiNb2Zn(PbO3)4
|
# generated using pymatgen
data_TiNb2Zn(PbO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05481832
_cell_length_b 4.05481832
_cell_length_c 16.76517501
_cell_angle_alpha 89.82618626
_cell_angle_beta 89.82618626
_cell_angle_gamma 89.52117983
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiNb2Zn(PbO3)4
_chemical_formula_sum 'Ti1 Nb2 Zn1 Pb4 O12'
_cell_volume 275.63334908
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.52572200 0.52572200 0.12926400 1
Nb Nb1 1 0.48961500 0.48961500 0.88236100 1
Nb Nb2 1 0.47621900 0.47621900 0.37681000 1
Zn Zn3 1 0.49325200 0.49325200 0.62750200 1
Pb Pb4 1 0.94426700 0.94426700 0.73167300 1
Pb Pb5 1 0.96271800 0.96271800 0.24769500 1
Pb Pb6 1 0.99424800 0.99424800 0.53309300 1
Pb Pb7 1 0.04834200 0.04834200 0.01684700 1
O O8 1 0.49153500 0.49153500 0.01104900 1
O O9 1 0.50006800 0.50006800 0.48776200 1
O O10 1 0.52292800 0.52292800 0.76883400 1
O O11 1 0.51309300 0.51309300 0.24563800 1
O O12 1 0.50801200 0.00836900 0.89064800 1
O O13 1 0.52110800 0.00025100 0.62678900 1
O O14 1 0.49860600 0.99554000 0.12787400 1
O O15 1 0.50630400 0.99980300 0.36440000 1
O O16 1 0.00836900 0.50801200 0.89064800 1
O O17 1 0.00025100 0.52110800 0.62678900 1
O O18 1 0.99980300 0.50630400 0.36440000 1
O O19 1 0.99554000 0.49860600 0.12787400 1
|
# generated using pymatgen
data_TiNb2Zn(PbO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75829000
_cell_length_b 5.71036800
_cell_length_c 16.76517501
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.24478941
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiNb2Zn(PbO3)4
_chemical_formula_sum 'Ti2 Nb4 Zn2 Pb8 O24'
_cell_volume 551.26669829
_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 0.47427800 0.00000000 0.12926400 1.0
Ti Ti1 1 0.97427800 0.50000000 0.12926400 1.0
Nb Nb2 1 0.51038500 0.00000000 0.88236100 1.0
Nb Nb3 1 0.52378100 0.00000000 0.37681000 1.0
Nb Nb4 1 0.01038500 0.50000000 0.88236100 1.0
Nb Nb5 1 0.02378100 0.50000000 0.37681000 1.0
Zn Zn6 1 0.50674800 0.00000000 0.62750200 1.0
Zn Zn7 1 0.00674800 0.50000000 0.62750200 1.0
Pb Pb8 1 0.05573300 0.00000000 0.73167300 1.0
Pb Pb9 1 0.03728200 0.00000000 0.24769500 1.0
Pb Pb10 1 0.00575200 0.00000000 0.53309300 1.0
Pb Pb11 1 0.95165800 0.00000000 0.01684700 1.0
Pb Pb12 1 0.55573300 0.50000000 0.73167300 1.0
Pb Pb13 1 0.53728200 0.50000000 0.24769500 1.0
Pb Pb14 1 0.50575200 0.50000000 0.53309300 1.0
Pb Pb15 1 0.45165800 0.50000000 0.01684700 1.0
O O16 1 0.50846500 0.00000000 0.01104900 1.0
O O17 1 0.49993200 0.00000000 0.48776200 1.0
O O18 1 0.47707200 0.00000000 0.76883400 1.0
O O19 1 0.48690700 0.00000000 0.24563800 1.0
O O20 1 0.74180950 0.75017850 0.89064800 1.0
O O21 1 0.73932050 0.73957150 0.62678900 1.0
O O22 1 0.25292700 0.24846700 0.12787400 1.0
O O23 1 0.24694650 0.24674950 0.36440000 1.0
O O24 1 0.74180950 0.24982150 0.89064800 1.0
O O25 1 0.73932050 0.26042850 0.62678900 1.0
O O26 1 0.24694650 0.75325050 0.36440000 1.0
O O27 1 0.25292700 0.75153300 0.12787400 1.0
O O28 1 0.00846500 0.50000000 0.01104900 1.0
O O29 1 0.99993200 0.50000000 0.48776200 1.0
O O30 1 0.97707200 0.50000000 0.76883400 1.0
O O31 1 0.98690700 0.50000000 0.24563800 1.0
O O32 1 0.24180950 0.25017850 0.89064800 1.0
O O33 1 0.23932050 0.23957150 0.62678900 1.0
O O34 1 0.75292700 0.74846700 0.12787400 1.0
O O35 1 0.74694650 0.74674950 0.36440000 1.0
O O36 1 0.24180950 0.74982150 0.89064800 1.0
O O37 1 0.23932050 0.76042850 0.62678900 1.0
O O38 1 0.74694650 0.25325050 0.36440000 1.0
O O39 1 0.75292700 0.25153300 0.12787400 1.0
|
[
[
1.93915588036752,
1.9230352670806845,
14.609709394219703
],
[
2.086784700115494,
2.0694368172020954,
1.9847946773300331
],
[
2.1415562311023915,
2.1237530208586275,
10.460775230970457
],
[
2.071914286693626,
2.0546900246745636,
6.257460939421628
],
[
0.2278726288812111,
0.2259782754844371,
4.4999202322461604
],
[
0.15243298135663502,
0.1511657737177397,
12.613442180317714
],
[
0.023517904317455474,
0.023322395000924083,
7.827919076422123
],
[
3.8909947473819,
3.8586480844556785,
16.506144353992106
],
[
2.0789344956145355,
2.061651873112775,
16.592445610696377
],
[
2.0440460607152238,
2.0270534731574754,
8.600058811257968
],
[
1.9505795633756855,
1.9343639825939982,
3.8872751497621807
],
[
1.99079141820221,
1.9742415477598685,
12.6589896103887
],
[
4.037518107136211,
1.9948432669879097,
1.8515550699078345
],
[
4.069991690633235,
1.9417434608453337,
6.275136149651359
],
[
0.03505584909162838,
2.0329813837088224,
14.627567413158536
],
[
0.017509672259726303,
2.0017686235007015,
10.662020499264525
],
[
2.028478013440706,
4.020724943873607,
1.8515550699078345
],
[
1.975651139315675,
4.053640660601267,
6.275136149651359
],
[
2.0018450421110767,
0.0007987677008318194,
10.662020499264525
],
[
2.03320318613124,
0.01808377637415119,
14.627567413158536
]
] |
[
[
4.054799662046109,
0,
0.012300767389952855
],
[
0.03384851553648958,
4.05465837985461,
0.012300767389952855
],
[
0,
0,
16.76517501
]
] |
[
22,
41,
41,
30,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.351896
| 0.2589
| 0.058801
| 8
| 8
|
[
"Nb",
"O",
"Pb",
"Ti",
"Zn"
] |
mp-567670
|
mp-567670
|
Ho3(AgSn)4
|
# generated using pymatgen
data_Ho3(AgSn)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79485739
_cell_length_b 8.79485739
_cell_length_c 8.79485739
_cell_angle_alpha 149.87073672
_cell_angle_beta 130.24252914
_cell_angle_gamma 59.27489531
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3(AgSn)4
_chemical_formula_sum 'Ho3 Ag4 Sn4'
_cell_volume 258.60931059
_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 0.37340800 0.87340800 0.50000000 1
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1
Ho Ho2 1 0.62659200 0.12659200 0.50000000 1
Ag Ag3 1 0.97367500 0.67192800 0.30174700 1
Ag Ag4 1 0.02632500 0.32807200 0.69825300 1
Ag Ag5 1 0.37018100 0.67192800 0.69825300 1
Ag Ag6 1 0.62981900 0.32807200 0.30174700 1
Sn Sn7 1 0.69722800 0.50000000 0.19722800 1
Sn Sn8 1 0.30277200 0.50000000 0.80277200 1
Sn Sn9 1 0.21514600 0.21514600 0.00000000 1
Sn Sn10 1 0.78485400 0.78485400 0.00000000 1
|
# generated using pymatgen
data_Ho3(AgSn)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57171600
_cell_length_b 7.39997800
_cell_length_c 15.28848601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3(AgSn)4
_chemical_formula_sum 'Ho6 Ag8 Sn8'
_cell_volume 517.21862187
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.50000000 0.12659200 1.0
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho2 1 0.50000000 0.00000000 0.37340800 1.0
Ho Ho3 1 0.50000000 0.00000000 0.62659200 1.0
Ho Ho4 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho5 1 0.00000000 0.50000000 0.87340800 1.0
Ag Ag6 1 0.00000000 0.30174700 0.32807200 1.0
Ag Ag7 1 0.50000000 0.19825300 0.17192800 1.0
Ag Ag8 1 0.00000000 0.69825300 0.32807200 1.0
Ag Ag9 1 0.50000000 0.80174700 0.17192800 1.0
Ag Ag10 1 0.50000000 0.80174700 0.82807200 1.0
Ag Ag11 1 0.00000000 0.69825300 0.67192800 1.0
Ag Ag12 1 0.50000000 0.19825300 0.82807200 1.0
Ag Ag13 1 0.00000000 0.30174700 0.67192800 1.0
Sn Sn14 1 0.50000000 0.69722800 0.00000000 1.0
Sn Sn15 1 0.50000000 0.30277200 0.00000000 1.0
Sn Sn16 1 0.50000000 0.50000000 0.28485400 1.0
Sn Sn17 1 0.00000000 0.00000000 0.21514600 1.0
Sn Sn18 1 0.00000000 0.19722800 0.50000000 1.0
Sn Sn19 1 0.00000000 0.80277200 0.50000000 1.0
Sn Sn20 1 0.00000000 0.00000000 0.78485400 1.0
Sn Sn21 1 0.50000000 0.50000000 0.71514600 1.0
|
[
[
0.033809848075273784,
4.173580009287245,
0.12561311743725248
],
[
0,
0,
0
],
[
3.5428562273933744,
2.487181713312541,
4.367852089925417
],
[
1.4262483432797668,
0.17534455234744042,
5.298914599512344
],
[
2.1504177321888824,
6.485417170252347,
-0.8054493921496719
],
[
0.9205596421425346,
4.195074287366075,
3.42013854281159
],
[
2.6561064333261144,
2.4656874352337117,
1.073326664551082
],
[
1.9535972676154734,
2.0166921482749824,
-1.5366928964054147
],
[
1.6230688078531759,
4.644069574324804,
-2.7646992862319135
],
[
2.80716067599587,
5.227725481029333,
1.6345357538304808
],
[
0.7695053994727776,
1.4330362415704534,
2.8589294535321885
]
] |
[
[
4.414601002969555,
0,
-1.1882277490211643
],
[
-0.8379349275009063,
6.660761722599787,
-3.1131644336161655
],
[
0,
0,
8.79485739
]
] |
[
67,
67,
67,
47,
47,
47,
47,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.465075
| 0
| 0.013918
| 71
| 71
|
[
"Ag",
"Ho",
"Sn"
] |
mp-17801
|
mp-17801
|
Hf2CuGe4
|
# generated using pymatgen
data_Hf2CuGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.68011338
_cell_length_b 16.68011338
_cell_length_c 3.79489300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 166.84956212
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2CuGe4
_chemical_formula_sum 'Hf4 Cu2 Ge8'
_cell_volume 240.21237825
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.32225400 0.67774600 0.25000000 1
Hf Hf1 1 0.67774600 0.32225400 0.75000000 1
Hf Hf2 1 0.04734400 0.95265600 0.25000000 1
Hf Hf3 1 0.95265600 0.04734400 0.75000000 1
Cu Cu4 1 0.25010700 0.74989300 0.75000000 1
Cu Cu5 1 0.74989300 0.25010700 0.25000000 1
Ge Ge6 1 0.88673500 0.11326500 0.25000000 1
Ge Ge7 1 0.11326500 0.88673500 0.75000000 1
Ge Ge8 1 0.20140000 0.79860000 0.25000000 1
Ge Ge9 1 0.79860000 0.20140000 0.75000000 1
Ge Ge10 1 0.52789200 0.47210800 0.75000000 1
Ge Ge11 1 0.47210800 0.52789200 0.25000000 1
Ge Ge12 1 0.38705800 0.61294200 0.75000000 1
Ge Ge13 1 0.61294200 0.38705800 0.25000000 1
|
# generated using pymatgen
data_Hf2CuGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81999600
_cell_length_b 33.14079601
_cell_length_c 3.79489300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2CuGe4
_chemical_formula_sum 'Hf8 Cu4 Ge16'
_cell_volume 480.42475656
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.17774600 0.75000000 1.0
Hf Hf1 1 0.00000000 0.32225400 0.25000000 1.0
Hf Hf2 1 0.50000000 0.45265600 0.75000000 1.0
Hf Hf3 1 0.00000000 0.04734400 0.25000000 1.0
Hf Hf4 1 0.00000000 0.67774600 0.75000000 1.0
Hf Hf5 1 0.50000000 0.82225400 0.25000000 1.0
Hf Hf6 1 0.00000000 0.95265600 0.75000000 1.0
Hf Hf7 1 0.50000000 0.54734400 0.25000000 1.0
Cu Cu8 1 0.50000000 0.24989300 0.25000000 1.0
Cu Cu9 1 0.00000000 0.25010700 0.75000000 1.0
Cu Cu10 1 0.00000000 0.74989300 0.25000000 1.0
Cu Cu11 1 0.50000000 0.75010700 0.75000000 1.0
Ge Ge12 1 0.00000000 0.11326500 0.75000000 1.0
Ge Ge13 1 0.50000000 0.38673500 0.25000000 1.0
Ge Ge14 1 0.50000000 0.29860000 0.75000000 1.0
Ge Ge15 1 0.00000000 0.20140000 0.25000000 1.0
Ge Ge16 1 0.00000000 0.47210800 0.25000000 1.0
Ge Ge17 1 0.50000000 0.02789200 0.75000000 1.0
Ge Ge18 1 0.50000000 0.11294200 0.25000000 1.0
Ge Ge19 1 0.00000000 0.38705800 0.75000000 1.0
Ge Ge20 1 0.50000000 0.61326500 0.75000000 1.0
Ge Ge21 1 0.00000000 0.88673500 0.25000000 1.0
Ge Ge22 1 0.00000000 0.79860000 0.75000000 1.0
Ge Ge23 1 0.50000000 0.70140000 0.25000000 1.0
Ge Ge24 1 0.50000000 0.97210800 0.25000000 1.0
Ge Ge25 1 0.00000000 0.52789200 0.75000000 1.0
Ge Ge26 1 0.00000000 0.61294200 0.25000000 1.0
Ge Ge27 1 0.50000000 0.88705800 0.75000000 1.0
|
[
[
2.846169750000001,
2.571957647062574,
5.633188448678006
],
[
0.9487232500000005,
1.2229118867488744,
10.609506758429859
],
[
2.8461697500000014,
3.615205230602679,
14.683997757359828
],
[
0.9487232500000001,
0.1796643032087698,
1.5586974497480366
],
[
0.9487232500000011,
2.845746099318468,
8.008470319812076
],
[
2.8461697500000005,
0.9491234344929792,
8.234224887295786
],
[
2.84616975,
0.42982589774715346,
3.7290019146187725
],
[
0.9487232500000014,
3.365043636064294,
12.51369329248909
],
[
2.8461697500000014,
3.0305828097018224,
9.61204155766434
],
[
0.9487232500000004,
0.7642867241096261,
6.630653649443526
],
[
0.9487232500000007,
1.7915882658686548,
15.543121316442319
],
[
2.846169750000001,
2.0032812679427927,
0.6995738906655437
],
[
0.9487232500000009,
2.3260349217934566,
3.4996587609990666
],
[
2.8461697500000005,
1.4688346120179914,
12.743036446108796
]
] |
[
[
3.794893,
0,
2.3237017827783483e-16
],
[
1.4528918713662015e-15,
3.7948695338114478,
-0.4374181728921383
],
[
0,
0,
16.68011338
]
] |
[
72,
72,
72,
72,
29,
29,
32,
32,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.373422
| 0
| 0.06043
| 63
| 63
|
[
"Cu",
"Ge",
"Hf"
] |
mp-1187868
|
mp-1187868
|
YLuRh2
|
# generated using pymatgen
data_YLuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81741102
_cell_length_b 4.81741102
_cell_length_c 4.81741102
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YLuRh2
_chemical_formula_sum 'Y1 Lu1 Rh2'
_cell_volume 79.05441103
_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
Lu Lu1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_YLuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81284800
_cell_length_b 6.81284800
_cell_length_c 6.81284800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YLuRh2
_chemical_formula_sum 'Y4 Lu4 Rh8'
_cell_volume 316.21764413
_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
Lu Lu4 1 0.00000000 0.50000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.781333549194069,
1.9666998133767746,
4.81741102
],
[
4.172000323791104,
2.950049720065162,
7.22611653
],
[
1.3906667745970358,
0.9833499066883864,
2.4087055100000008
]
] |
[
[
4.172000323791104,
0,
2.4087055100000003
],
[
1.3906667745970338,
3.933399626753549,
2.4087055100000003
],
[
0,
0,
4.817411019999999
]
] |
[
39,
71,
45,
45
] |
[
1,
1,
1
] | -0.920118
| 0
| 0.020592
| 225
| 225
|
[
"Lu",
"Rh",
"Y"
] |
mp-1027549
|
mp-1027549
|
Mo3W(Se3S)2
|
# generated using pymatgen
data_Mo3W(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29164595
_cell_length_b 3.29164595
_cell_length_c 37.40000400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999902
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(Se3S)2
_chemical_formula_sum 'Mo3 W1 Se6 S2'
_cell_volume 350.93648148
_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
Mo Mo0 1 0.33333300 0.66666700 0.09391000 1
Mo Mo1 1 0.33333300 0.66666700 0.46965500 1
Mo Mo2 1 0.66666700 0.33333300 0.28177600 1
W W3 1 0.66666700 0.33333300 0.65756800 1
Se Se4 1 0.33333300 0.66666700 0.32686100 1
Se Se5 1 0.33333300 0.66666700 0.70287100 1
Se Se6 1 0.66666700 0.33333300 0.42459100 1
Se Se7 1 0.66666700 0.33333300 0.51470700 1
Se Se8 1 0.33333300 0.66666700 0.23672100 1
Se Se9 1 0.33333300 0.66666700 0.61225900 1
S S10 1 0.66666700 0.33333300 0.05291500 1
S S11 1 0.66666700 0.33333300 0.13491500 1
|
# generated using pymatgen
data_Mo3W(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29164595
_cell_length_b 3.29164595
_cell_length_c 37.40000400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(Se3S)2
_chemical_formula_sum 'Mo3 W1 Se6 S2'
_cell_volume 350.93647775
_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
Mo Mo0 1 0.33333333 0.66666667 0.09391000 1.0
Mo Mo1 1 0.33333333 0.66666667 0.46965500 1.0
Mo Mo2 1 0.66666667 0.33333333 0.28177600 1.0
W W3 1 0.66666667 0.33333333 0.65756800 1.0
Se Se4 1 0.33333333 0.66666667 0.32686100 1.0
Se Se5 1 0.33333333 0.66666667 0.70287100 1.0
Se Se6 1 0.66666667 0.33333333 0.42459100 1.0
Se Se7 1 0.66666667 0.33333333 0.51470700 1.0
Se Se8 1 0.33333333 0.66666667 0.23672100 1.0
Se Se9 1 0.33333333 0.66666667 0.61225900 1.0
S S10 1 0.66666667 0.33333333 0.05291500 1.0
S S11 1 0.66666667 0.33333333 0.13491500 1.0
|
[
[
1.6458229993790738,
0.9502163329629663,
33.887769624360004
],
[
1.6458229993790738,
0.9502163329629663,
19.834905121380004
],
[
1.2844671253006462e-15,
1.9004326659259325,
26.861580472896
],
[
1.2844671253006462e-15,
1.9004326659259325,
12.806958169728
],
[
1.6458229993790738,
0.9502163329629663,
25.175401292556003
],
[
1.6458229993790738,
0.9502163329629663,
11.112625788516
],
[
1.2844671253006462e-15,
1.9004326659259325,
21.520298901636004
],
[
1.2844671253006462e-15,
1.9004326659259325,
18.149960141172002
],
[
1.6458229993790738,
0.9502163329629663,
28.546637653116004
],
[
1.6458229993790738,
0.9502163329629663,
14.501514950964001
],
[
1.2844671253006462e-15,
1.9004326659259325,
35.42098278834
],
[
1.2844671253006462e-15,
1.9004326659259325,
32.354182460340006
]
] |
[
[
3.291645998758147,
0,
9.324474221625808e-16
],
[
-1.645822999379072,
2.8506489988888983,
2.0155518382969242e-16
],
[
0,
0,
37.400004
]
] |
[
42,
42,
42,
74,
34,
34,
34,
34,
34,
34,
16,
16
] |
[
1,
1,
1
] | -1.001562
| 0.3484
| 0.072853
| 156
| 156
|
[
"Mo",
"S",
"Se",
"W"
] |
mp-1102487
|
mp-1102487
|
Sc(P2Ru3)2
|
# generated using pymatgen
data_Sc(P2Ru3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96522406
_cell_length_b 6.96522406
_cell_length_c 3.66284700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000060
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(P2Ru3)2
_chemical_formula_sum 'Sc1 P4 Ru6'
_cell_volume 153.89325686
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.18655400 0.37310800 0.50000000 1
P P2 1 0.62689200 0.81344600 0.50000000 1
P P3 1 0.18655400 0.81344600 0.50000000 1
P P4 1 0.66666700 0.33333300 0.00000000 1
Ru Ru5 1 0.80350300 0.60700600 0.50000000 1
Ru Ru6 1 0.39299400 0.19649700 0.50000000 1
Ru Ru7 1 0.80350300 0.19649700 0.50000000 1
Ru Ru8 1 0.46415300 0.92830500 0.00000000 1
Ru Ru9 1 0.07169500 0.53584700 0.00000000 1
Ru Ru10 1 0.46415300 0.53584700 0.00000000 1
|
# generated using pymatgen
data_Sc(P2Ru3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96522406
_cell_length_b 6.96522406
_cell_length_c 3.66284700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(P2Ru3)2
_chemical_formula_sum 'Sc1 P4 Ru6'
_cell_volume 153.89325765
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
P P1 1 0.18655400 0.37310800 0.50000000 1.0
P P2 1 0.62689200 0.81344600 0.50000000 1.0
P P3 1 0.18655400 0.81344600 0.50000000 1.0
P P4 1 0.66666667 0.33333333 0.00000000 1.0
Ru Ru5 1 0.80350300 0.60700600 0.50000000 1.0
Ru Ru6 1 0.39299400 0.19649700 0.50000000 1.0
Ru Ru7 1 0.80350300 0.19649700 0.50000000 1.0
Ru Ru8 1 0.46415250 0.92830500 0.00000000 1.0
Ru Ru9 1 0.07169500 0.53584750 0.00000000 1.0
Ru Ru10 1 0.46415250 0.53584750 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.8314235000000019,
4.90675584546601,
-1.5335263646827149
],
[
1.831423500000001,
2.250610194149498,
2.3568333172680812e-8
],
[
1.8314235000000019,
4.90675584546601,
1.533526467449565
],
[
3.662847000000001,
2.0106869808469194,
3.4826120510558627
],
[
1.8314235,
1.1852818790264315,
4.912255624235512
],
[
1.8314235000000014,
3.6614971844878954,
3.4826120683431068
],
[
1.8314235000000005,
1.1852818790264321,
2.0529684605889718
],
[
1.237493620060606e-15,
3.232261759877638,
1.3667755033058744
],
[
2.1438423933890846e-15,
5.599592333265298,
-0.000003423973238792541
],
[
1.2374936200606059e-15,
3.232261759877637,
-1.3667824008336056
]
] |
[
[
3.662847,
0,
2.2428469271582427e-16
],
[
2.3094159714631337e-15,
6.032060942540758,
-3.482611966832408
],
[
0,
0,
6.96522406
]
] |
[
21,
15,
15,
15,
15,
44,
44,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.727331
| 0
| 0
| 187
| 187
|
[
"P",
"Ru",
"Sc"
] |
mp-1208848
|
mp-1208848
|
Sm2MgSi2
|
# generated using pymatgen
data_Sm2MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30698400
_cell_length_b 7.30698400
_cell_length_c 4.30683200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2MgSi2
_chemical_formula_sum 'Sm4 Mg2 Si4'
_cell_volume 229.95043951
_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 0.67935800 0.17935800 0.50000000 1
Sm Sm1 1 0.32064200 0.82064200 0.50000000 1
Sm Sm2 1 0.17935800 0.32064200 0.50000000 1
Sm Sm3 1 0.82064200 0.67935800 0.50000000 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1
Si Si6 1 0.11620100 0.61620100 0.00000000 1
Si Si7 1 0.88379900 0.38379900 0.00000000 1
Si Si8 1 0.61620100 0.88379900 0.00000000 1
Si Si9 1 0.38379900 0.11620100 0.00000000 1
|
# generated using pymatgen
data_Sm2MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30698400
_cell_length_b 7.30698400
_cell_length_c 4.30683200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2MgSi2
_chemical_formula_sum 'Sm4 Mg2 Si4'
_cell_volume 229.95043951
_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 0.17935800 0.67935800 0.50000000 1.0
Sm Sm1 1 0.82064200 0.32064200 0.50000000 1.0
Sm Sm2 1 0.32064200 0.17935800 0.50000000 1.0
Sm Sm3 1 0.67935800 0.82064200 0.50000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1.0
Si Si6 1 0.61620100 0.11620100 0.00000000 1.0
Si Si7 1 0.38379900 0.88379900 0.00000000 1.0
Si Si8 1 0.88379900 0.61620100 0.00000000 1.0
Si Si9 1 0.11620100 0.38379900 0.00000000 1.0
|
[
[
2.1534159999999996,
4.964058036272,
1.3105660362720004
],
[
2.1534159999999996,
2.3429259637279993,
5.996417963727999
],
[
2.153416,
1.310566036272,
2.3429259637279998
],
[
2.1534159999999996,
5.996417963727999,
4.964058036272
],
[
0,
0,
0
],
[
-2.2371186417552306e-16,
3.6534919999999995,
3.653492
],
[
-5.199108465811988e-17,
0.849078847784,
4.502570847784
],
[
-3.9543264369292627e-16,
6.457905152216,
2.8044131522160005
],
[
-2.75702948833643e-16,
4.502570847784,
6.457905152216
],
[
4.306832,
2.804413152216,
0.8490788477840004
]
] |
[
[
4.306832,
0,
2.6371740116326967e-16
],
[
-4.474237283510462e-16,
7.306984,
4.474237283510462e-16
],
[
0,
0,
7.306984
]
] |
[
62,
62,
62,
62,
12,
12,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.669233
| 0
| 0
| 127
| 127
|
[
"Mg",
"Si",
"Sm"
] |
mp-20911
|
mp-20911
|
LaIn5Ir
|
# generated using pymatgen
data_LaIn5Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74497500
_cell_length_b 4.74497500
_cell_length_c 7.68147700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaIn5Ir
_chemical_formula_sum 'La1 In5 Ir1'
_cell_volume 172.94682427
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.50000000 0.00000000 0.69380500 1
In In2 1 0.00000000 0.50000000 0.69380500 1
In In3 1 0.50000000 0.50000000 0.00000000 1
In In4 1 0.00000000 0.50000000 0.30619500 1
In In5 1 0.50000000 0.00000000 0.30619500 1
Ir Ir6 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_LaIn5Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74497500
_cell_length_b 4.74497500
_cell_length_c 7.68147700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaIn5Ir
_chemical_formula_sum 'La1 In5 Ir1'
_cell_volume 172.94682427
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
In In1 1 0.50000000 0.00000000 0.69380500 1.0
In In2 1 0.00000000 0.50000000 0.69380500 1.0
In In3 1 0.50000000 0.50000000 0.00000000 1.0
In In4 1 0.00000000 0.50000000 0.30619500 1.0
In In5 1 0.50000000 0.00000000 0.30619500 1.0
Ir Ir6 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.3724875,
0,
5.3294471499850005
],
[
-1.452729611446053e-16,
2.3724875,
5.3294471499850005
],
[
2.3724875,
2.3724875,
2.905459222892106e-16
],
[
-1.452729611446053e-16,
2.3724875,
2.352029850015
],
[
2.3724875,
0,
2.352029850015
],
[
0,
0,
3.8407385
]
] |
[
[
4.744975,
0,
2.905459222892106e-16
],
[
-2.905459222892106e-16,
4.744975,
2.905459222892106e-16
],
[
0,
0,
7.681477
]
] |
[
57,
49,
49,
49,
49,
49,
77
] |
[
1,
1,
1
] | -0.404236
| 0
| 0
| 123
| 123
|
[
"In",
"Ir",
"La"
] |
mp-22719
|
mp-22719
|
Ba2NdCu3O7
|
# generated using pymatgen
data_Ba2NdCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89381700
_cell_length_b 3.95845800
_cell_length_c 11.89947000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2NdCu3O7
_chemical_formula_sum 'Ba2 Nd1 Cu3 O7'
_cell_volume 183.41261238
_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 0.50000000 0.50000000 0.82080200 1
Ba Ba1 1 0.50000000 0.50000000 0.17919800 1
Nd Nd2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.65280100 1
Cu Cu4 1 0.00000000 0.00000000 0.34719900 1
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.00000000 0.00000000 0.84207800 1
O O7 1 0.00000000 0.00000000 0.15792200 1
O O8 1 0.00000000 0.50000000 0.62889200 1
O O9 1 0.00000000 0.50000000 0.37110800 1
O O10 1 0.50000000 0.00000000 0.62769000 1
O O11 1 0.50000000 0.00000000 0.37231000 1
O O12 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Ba2NdCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89381700
_cell_length_b 3.95845800
_cell_length_c 11.89947000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2NdCu3O7
_chemical_formula_sum 'Ba2 Nd1 Cu3 O7'
_cell_volume 183.41261238
_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 0.50000000 0.50000000 0.82080200 1.0
Ba Ba1 1 0.50000000 0.50000000 0.17919800 1.0
Nd Nd2 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.65280100 1.0
Cu Cu4 1 0.00000000 0.00000000 0.34719900 1.0
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1.0
O O6 1 0.00000000 0.00000000 0.84207800 1.0
O O7 1 0.00000000 0.00000000 0.15792200 1.0
O O8 1 0.00000000 0.50000000 0.62889200 1.0
O O9 1 0.00000000 0.50000000 0.37110800 1.0
O O10 1 0.50000000 0.00000000 0.62769000 1.0
O O11 1 0.50000000 0.00000000 0.37231000 1.0
O O12 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
1.9469084999999997,
1.979229,
9.76710877494
],
[
1.9469084999999997,
1.979229,
2.1323612250600004
],
[
1.9469084999999997,
1.979229,
5.949735
],
[
0,
0,
7.76798591547
],
[
0,
0,
4.13148408453
],
[
0,
0,
0
],
[
0,
0,
10.02028189866
],
[
0,
0,
1.8791881013400002
],
[
-1.2119282298148082e-16,
1.979229,
7.483481487240001
],
[
-1.2119282298148082e-16,
1.979229,
4.41598851276
],
[
1.9469085,
0,
7.4691783243000005
],
[
1.9469085,
0,
4.4302916757
],
[
-1.2119282298148082e-16,
1.979229,
1.2119282298148082e-16
]
] |
[
[
3.893817,
0,
2.3842752627577747e-16
],
[
-2.4238564596296164e-16,
3.958458,
2.4238564596296164e-16
],
[
0,
0,
11.89947
]
] |
[
56,
56,
60,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.155611
| 0
| 0.018015
| 47
| 47
|
[
"Ba",
"Nd",
"Cu",
"O"
] |
mp-752937
|
mp-752937
|
LiV2O2F3
|
# generated using pymatgen
data_LiV2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85706600
_cell_length_b 5.38902031
_cell_length_c 10.14447400
_cell_angle_alpha 89.99972915
_cell_angle_beta 90.00003180
_cell_angle_gamma 110.97200212
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV2O2F3
_chemical_formula_sum 'Li2 V4 O4 F6'
_cell_volume 196.89267807
_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 0.19405000 0.38794700 0.25000500 1
Li Li1 1 0.80593600 0.61202700 0.75000300 1
V V2 1 0.14862300 0.29724800 0.55769000 1
V V3 1 0.14861700 0.29723600 0.94231500 1
V V4 1 0.85137600 0.70275200 0.05770300 1
V V5 1 0.85138500 0.70276800 0.44230000 1
O O6 1 0.31327000 0.62656600 0.44059900 1
O O7 1 0.31327800 0.62658400 0.05938200 1
O O8 1 0.68671600 0.37340700 0.94060200 1
O O9 1 0.68673200 0.37343600 0.55938900 1
F F10 1 0.04658300 0.09312600 0.11758800 1
F F11 1 0.04659300 0.09312100 0.38243000 1
F F12 1 0.23001100 0.46010500 0.74999900 1
F F13 1 0.76999300 0.53990000 0.24998200 1
F F14 1 0.95342200 0.90689300 0.61758300 1
F F15 1 0.95341500 0.90688000 0.88243100 1
|
# generated using pymatgen
data_LiV2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85706600
_cell_length_b 10.06405400
_cell_length_c 10.14447400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV2O2F3
_chemical_formula_sum 'Li4 V8 O8 F12'
_cell_volume 393.78535655
_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 0.19390300 0.25000000 1.0
Li Li1 1 0.50000000 0.30609700 0.75000000 1.0
Li Li2 1 0.50000000 0.69390300 0.25000000 1.0
Li Li3 1 0.00000000 0.80609700 0.75000000 1.0
V V4 1 0.00000000 0.14855350 0.55768600 1.0
V V5 1 0.00000000 0.14855350 0.94231400 1.0
V V6 1 0.50000000 0.35144650 0.05768600 1.0
V V7 1 0.50000000 0.35144650 0.44231400 1.0
V V8 1 0.50000000 0.64855350 0.55768600 1.0
V V9 1 0.50000000 0.64855350 0.94231400 1.0
V V10 1 0.00000000 0.85144650 0.05768600 1.0
V V11 1 0.00000000 0.85144650 0.44231400 1.0
O O12 1 0.00000000 0.31321250 0.44059500 1.0
O O13 1 0.00000000 0.31321250 0.05940500 1.0
O O14 1 0.50000000 0.18678750 0.94059500 1.0
O O15 1 0.50000000 0.18678750 0.55940500 1.0
O O16 1 0.50000000 0.81321250 0.44059500 1.0
O O17 1 0.50000000 0.81321250 0.05940500 1.0
O O18 1 0.00000000 0.68678750 0.94059500 1.0
O O19 1 0.00000000 0.68678750 0.55940500 1.0
F F20 1 0.00000000 0.04649250 0.11758400 1.0
F F21 1 0.00000000 0.04649250 0.38241600 1.0
F F22 1 0.00000000 0.22998200 0.75000000 1.0
F F23 1 0.50000000 0.27001800 0.25000000 1.0
F F24 1 0.50000000 0.45350750 0.61758400 1.0
F F25 1 0.50000000 0.45350750 0.88241600 1.0
F F26 1 0.50000000 0.54649250 0.11758400 1.0
F F27 1 0.50000000 0.54649250 0.38241600 1.0
F F28 1 0.50000000 0.72998200 0.75000000 1.0
F F29 1 0.00000000 0.77001800 0.25000000 1.0
F F30 1 0.00000000 0.95350750 0.61758400 1.0
F F31 1 0.00000000 0.95350750 0.88241600 1.0
|
[
[
0.00019401978164222783,
1.952159776642424,
2.5361786899532537
],
[
1.9280746671099527,
3.0797363856896247,
7.608399799585676
],
[
-0.0000812791165779214,
1.4957599602198426,
5.657478959323331
],
[
-0.00008127599102411868,
1.495699575895902,
9.559297271280474
],
[
1.9283499592361397,
3.536267034814077,
0.5853826633401221
],
[
1.9283538121347348,
3.536347547245997,
4.486916930706458
],
[
-0.00021333900160521588,
3.1528970261704226,
4.469660391136334
],
[
-0.00021720075593595074,
3.1529876026563333,
0.6024144467197597
],
[
1.9284839546866632,
1.8789941041346307,
9.541920575859121
],
[
1.928489732732242,
1.8791400329174868,
5.674715209601648
],
[
0.00005288545997026285,
0.4686125459395288,
1.192870681385327
],
[
0.0001011000872843286,
0.46858738580455356,
3.879553464344544
],
[
-0.00027990848210046685,
2.3152607805500813,
7.60835658435934
],
[
1.9285582299643484,
2.7167913746188135,
2.5359480051327856
],
[
1.9282022899797981,
4.563510057607296,
6.265075748521309
],
[
1.9282003648328148,
4.5634446412563605,
8.951819398157118
]
] |
[
[
3.857065999999407,
0,
-0.000002140728337964708
],
[
-1.9287934628138448,
5.032026995033919,
0.000025475107650407783
],
[
0,
0,
10.144474
]
] |
[
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.872422
| 1.3928
| 0.06855
| 63
| 63
|
[
"F",
"Li",
"O",
"V"
] |
mp-675293
|
mp-675293
|
Yb(YS2)2
|
# generated using pymatgen
data_Yb(YS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23128933
_cell_length_b 7.23128933
_cell_length_c 7.23128933
_cell_angle_alpha 109.36028183
_cell_angle_beta 109.36028183
_cell_angle_gamma 109.69332681
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(YS2)2
_chemical_formula_sum 'Yb2 Y4 S8'
_cell_volume 291.08540318
_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 0.75000000 0.25000000 0.50000000 1
Yb Yb1 1 0.50000000 0.50000000 0.00000000 1
Y Y2 1 0.99757900 0.37500000 0.12257900 1
Y Y3 1 0.62500000 0.74757900 0.62257900 1
Y Y4 1 0.25242100 0.87500000 0.87742100 1
Y Y5 1 0.12500000 0.00242100 0.37742100 1
S S6 1 0.87993200 0.62946600 0.89471800 1
S S7 1 0.37053400 0.26525100 0.25046600 1
S S8 1 0.23521500 0.48474900 0.60528200 1
S S9 1 0.37006800 0.76478500 0.24953400 1
S S10 1 0.87946600 0.62993200 0.39471800 1
S S11 1 0.51525100 0.12053400 0.75046600 1
S S12 1 0.73474900 0.98521500 0.10528200 1
S S13 1 0.01478500 0.12006800 0.74953400 1
|
# generated using pymatgen
data_Yb(YS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36140200
_cell_length_b 8.36140200
_cell_length_c 8.32707000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(YS2)2
_chemical_formula_sum 'Yb4 Y8 S16'
_cell_volume 582.17080593
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.50000000 0.25000000 1.0
Yb Yb1 1 0.00000000 0.00000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.75000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Y Y4 1 0.37257900 0.25000000 0.37500000 1.0
Y Y5 1 0.25000000 0.62742100 0.62500000 1.0
Y Y6 1 0.12742100 0.25000000 0.87500000 1.0
Y Y7 1 0.25000000 0.87257900 0.12500000 1.0
Y Y8 1 0.87257900 0.75000000 0.87500000 1.0
Y Y9 1 0.75000000 0.12742100 0.12500000 1.0
Y Y10 1 0.62742100 0.75000000 0.37500000 1.0
Y Y11 1 0.75000000 0.37257900 0.62500000 1.0
S S12 1 0.57259200 0.67787400 0.69266000 1.0
S S13 1 0.17787400 0.92740800 0.80734000 1.0
S S14 1 0.17787400 0.57259200 0.94266000 1.0
S S15 1 0.92740800 0.67787400 0.55734000 1.0
S S16 1 0.32212600 0.92740800 0.44266000 1.0
S S17 1 0.57259200 0.82212600 0.05734000 1.0
S S18 1 0.92740800 0.82212600 0.19266000 1.0
S S19 1 0.32212600 0.57259200 0.30734000 1.0
S S20 1 0.07259200 0.17787400 0.19266000 1.0
S S21 1 0.67787400 0.42740800 0.30734000 1.0
S S22 1 0.67787400 0.07259200 0.44266000 1.0
S S23 1 0.42740800 0.17787400 0.05734000 1.0
S S24 1 0.82212600 0.42740800 0.94266000 1.0
S S25 1 0.07259200 0.32212600 0.55734000 1.0
S S26 1 0.42740800 0.32212600 0.69266000 1.0
S S27 1 0.82212600 0.07259200 0.80734000 1.0
|
[
[
0.8633237711763309,
4.4251713012200335,
-1.2184202008046914
],
[
5.123802092799692,
2.9501142008133554,
5.552003301545483e-11
],
[
5.1285857786919005,
1.4893415533670162,
3.6088933861957035
],
[
2.1502649246528076,
0.7375285502033391,
-1.1918609532098083
],
[
-2.5526495987274807,
5.885943948666373,
-0.013056689888860551
],
[
2.1242485305351257,
3.687642751016695,
2.390473185349103
],
[
-1.7777787670076357,
4.335181017638423,
5.081519288493495
],
[
5.063378367203546,
0.08723487691805099,
-0.9645834795479208
],
[
-0.29476938163061384,
5.189056171693439,
1.4658794179584915
],
[
3.3695764755305206,
3.040098584166565,
-2.1830036803803208
],
[
3.330405118206975,
1.3878163232602259,
1.4811772438149737
],
[
0.44523742304547137,
2.1834857241331944,
4.030395947052992
],
[
3.1148372283604804,
5.191805678128596,
0.26276183744752046
],
[
0.4500128065959607,
2.1862352305683515,
0.4147512820530431
]
] |
[
[
6.822379368023206,
0,
-2.3972244641120284
],
[
-3.3971545504470297,
5.900228401626712,
-2.4368404016649032
],
[
0,
0,
7.23128933
]
] |
[
70,
70,
39,
39,
39,
39,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.395397
| 2.3157
| 0.015636
| 122
| 122
|
[
"S",
"Y",
"Yb"
] |
mp-1227304
|
mp-1227304
|
BaTbFe2O5
|
# generated using pymatgen
data_BaTbFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97899700
_cell_length_b 3.97899700
_cell_length_c 7.60776800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTbFe2O5
_chemical_formula_sum 'Ba1 Tb1 Fe2 O5'
_cell_volume 120.44935637
_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
Tb Tb1 1 0.00000000 0.00000000 0.50000000 1
Fe Fe2 1 0.50000000 0.50000000 0.26769000 1
Fe Fe3 1 0.50000000 0.50000000 0.73231000 1
O O4 1 0.50000000 0.00000000 0.31488200 1
O O5 1 0.50000000 0.00000000 0.68511800 1
O O6 1 0.00000000 0.50000000 0.31488200 1
O O7 1 0.00000000 0.50000000 0.68511800 1
O O8 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_BaTbFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97899700
_cell_length_b 3.97899700
_cell_length_c 7.60776800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTbFe2O5
_chemical_formula_sum 'Ba1 Tb1 Fe2 O5'
_cell_volume 120.44935637
_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 1.0
Tb Tb1 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe2 1 0.50000000 0.50000000 0.26769000 1.0
Fe Fe3 1 0.50000000 0.50000000 0.73231000 1.0
O O4 1 0.50000000 0.00000000 0.31488200 1.0
O O5 1 0.50000000 0.00000000 0.68511800 1.0
O O6 1 0.00000000 0.50000000 0.31488200 1.0
O O7 1 0.00000000 0.50000000 0.68511800 1.0
O O8 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
3.803884
],
[
1.9894984999999998,
1.9894985,
2.03652341592
],
[
1.9894984999999998,
1.9894985,
5.5712445840800005
],
[
1.9894985,
0,
2.395549203376
],
[
1.9894985,
0,
5.212218796624001
],
[
-1.2182164849667302e-16,
1.9894985,
2.395549203376
],
[
-1.2182164849667302e-16,
1.9894985,
5.212218796624001
],
[
1.9894984999999998,
1.9894985,
2.4364329699334605e-16
]
] |
[
[
3.978997,
0,
2.4364329699334605e-16
],
[
-2.4364329699334605e-16,
3.978997,
2.4364329699334605e-16
],
[
0,
0,
7.607768
]
] |
[
56,
65,
26,
26,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.555226
| 0.0874
| 0.030214
| 123
| 123
|
[
"Ba",
"Fe",
"O",
"Tb"
] |
mp-13093
|
mp-13093
|
La3Ni2Sn7
|
# generated using pymatgen
data_La3Ni2Sn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.09251740
_cell_length_b 14.09251740
_cell_length_c 4.65422600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.98305958
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Ni2Sn7
_chemical_formula_sum 'La3 Ni2 Sn7'
_cell_volume 301.18912349
_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 0.18434900 0.81565100 0.00000000 1
La La1 1 0.81565100 0.18434900 0.00000000 1
La La2 1 0.50000000 0.50000000 0.50000000 1
Ni Ni3 1 0.37200900 0.62799100 0.50000000 1
Ni Ni4 1 0.62799100 0.37200900 0.50000000 1
Sn Sn5 1 0.08935000 0.91065000 0.50000000 1
Sn Sn6 1 0.91065000 0.08935000 0.50000000 1
Sn Sn7 1 0.28151000 0.71849000 0.50000000 1
Sn Sn8 1 0.71849000 0.28151000 0.50000000 1
Sn Sn9 1 0.00000000 0.00000000 0.00000000 1
Sn Sn10 1 0.58920800 0.41079200 0.00000000 1
Sn Sn11 1 0.41079200 0.58920800 0.00000000 1
|
# generated using pymatgen
data_La3Ni2Sn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65598200
_cell_length_b 27.79780600
_cell_length_c 4.65422600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Ni2Sn7
_chemical_formula_sum 'La6 Ni4 Sn14'
_cell_volume 602.37824696
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.31565100 0.00000000 1.0
La La1 1 0.00000000 0.18434900 0.00000000 1.0
La La2 1 0.50000000 0.00000000 0.50000000 1.0
La La3 1 0.00000000 0.81565100 0.00000000 1.0
La La4 1 0.50000000 0.68434900 0.00000000 1.0
La La5 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.50000000 0.12799100 0.50000000 1.0
Ni Ni7 1 0.00000000 0.37200900 0.50000000 1.0
Ni Ni8 1 0.00000000 0.62799100 0.50000000 1.0
Ni Ni9 1 0.50000000 0.87200900 0.50000000 1.0
Sn Sn10 1 0.50000000 0.41065000 0.50000000 1.0
Sn Sn11 1 0.00000000 0.08935000 0.50000000 1.0
Sn Sn12 1 0.50000000 0.21849000 0.50000000 1.0
Sn Sn13 1 0.00000000 0.28151000 0.50000000 1.0
Sn Sn14 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn15 1 0.00000000 0.41079200 0.00000000 1.0
Sn Sn16 1 0.50000000 0.08920800 0.00000000 1.0
Sn Sn17 1 0.00000000 0.91065000 0.50000000 1.0
Sn Sn18 1 0.50000000 0.58935000 0.50000000 1.0
Sn Sn19 1 0.00000000 0.71849000 0.50000000 1.0
Sn Sn20 1 0.50000000 0.78151000 0.50000000 1.0
Sn Sn21 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn22 1 0.50000000 0.91079200 0.00000000 1.0
Sn Sn23 1 0.00000000 0.58920800 0.00000000 1.0
|
[
[
4.654226000000002,
3.745481099908572,
8.269286614409179
],
[
3.2410107194692374e-16,
0.8465332541577769,
5.054093243620515
],
[
2.327113000000001,
2.2960071770331747,
-0.38456877098515274
],
[
2.327113000000001,
2.8837436862244807,
3.124419334967326
],
[
2.3271130000000007,
1.7082706678418682,
10.198960523062366
],
[
2.327113000000002,
4.181717871530521,
10.87376943802474
],
[
2.327113,
0.410296482535829,
2.449610420004954
],
[
2.3271130000000015,
3.2993163932531315,
5.605530620921755
],
[
2.3271130000000007,
1.292697960813218,
7.71784923710794
],
[
0,
0,
0
],
[
7.222069419808124e-16,
1.886362760535624,
11.262231266420532
],
[
1.0358773001193557e-15,
2.7056515935307255,
2.06114859160916
]
] |
[
[
4.654226,
0,
2.849891486704195e-16
],
[
1.758084242100168e-15,
4.592014354066349,
-0.7691375419703059
],
[
0,
0,
14.092517399999998
]
] |
[
57,
57,
57,
28,
28,
50,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.644175
| 0
| 0
| 65
| 65
|
[
"La",
"Ni",
"Sn"
] |
mp-19076
|
mp-19076
|
HoCrO4
|
# generated using pymatgen
data_HoCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97027521
_cell_length_b 5.97027521
_cell_length_c 5.97027521
_cell_angle_alpha 106.01892041
_cell_angle_beta 106.01892041
_cell_angle_gamma 116.62123545
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCrO4
_chemical_formula_sum 'Ho2 Cr2 O8'
_cell_volume 161.88167854
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.25000000 0.75000000 0.50000000 1
Cr Cr2 1 0.75000000 0.25000000 0.50000000 1
Cr Cr3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.32455400 0.50915700 0.18460300 1
O O5 1 0.38995200 0.07455400 0.31539700 1
O O6 1 0.75915700 0.07455400 0.68460300 1
O O7 1 0.32455400 0.13995200 0.81539700 1
O O8 1 0.86004800 0.67544600 0.18460300 1
O O9 1 0.92544600 0.24084300 0.31539700 1
O O10 1 0.92544600 0.61004800 0.68460300 1
O O11 1 0.49084300 0.67544600 0.81539700 1
|
# generated using pymatgen
data_HoCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18442800
_cell_length_b 7.18442800
_cell_length_c 6.27253800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoCrO4
_chemical_formula_sum 'Ho4 Cr4 O16'
_cell_volume 323.76335707
_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 0.00000000 0.50000000 0.75000000 1.0
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho2 1 0.50000000 0.00000000 0.25000000 1.0
Ho Ho3 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr4 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr5 1 0.00000000 0.50000000 0.25000000 1.0
Cr Cr6 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr7 1 0.50000000 0.00000000 0.75000000 1.0
O O8 1 0.18460300 0.50000000 0.42544600 1.0
O O9 1 0.50000000 0.31539700 0.17544600 1.0
O O10 1 0.50000000 0.68460300 0.17544600 1.0
O O11 1 0.31539700 0.00000000 0.92544600 1.0
O O12 1 0.00000000 0.68460300 0.07455400 1.0
O O13 1 0.31539700 0.50000000 0.82455400 1.0
O O14 1 0.68460300 0.50000000 0.82455400 1.0
O O15 1 0.50000000 0.81539700 0.57455400 1.0
O O16 1 0.68460300 0.00000000 0.92544600 1.0
O O17 1 0.00000000 0.81539700 0.67544600 1.0
O O18 1 0.00000000 0.18460300 0.67544600 1.0
O O19 1 0.81539700 0.50000000 0.42544600 1.0
O O20 1 0.50000000 0.18460300 0.57455400 1.0
O O21 1 0.81539700 0.00000000 0.32455400 1.0
O O22 1 0.18460300 0.00000000 0.32455400 1.0
O O23 1 0.00000000 0.31539700 0.07455400 1.0
|
[
[
0,
0,
0
],
[
3.4897632669598035,
1.1812682121364089,
1.3376116710835337
],
[
-1.0076164685607587,
3.5438046364092264,
1.3376116710460029
],
[
1.2410733991995224,
2.3625364242728177,
4.322749276064768
],
[
1.0754322077875684,
4.063794178318825,
-1.4276371193431754
],
[
0.48719944051309383,
4.372795042322315,
1.5574978104285726
],
[
-1.6314694053975702,
4.372799767395164,
-0.03848448358070994
],
[
2.2776800449953143,
2.319268932198685,
2.9466590917271205
],
[
-0.2537425098743291,
1.5335460183597285,
4.102863136682197
],
[
-0.841975277148803,
1.8425468823632187,
1.1177228564539476
],
[
-2.0442231143565492,
3.5870721284833595,
2.7137018553836505
],
[
1.8649263360363357,
1.5335412932868804,
-0.2714297793085174
]
] |
[
[
5.738453134720085,
0,
-1.6475259338977004
],
[
-3.25630633632104,
4.7250728485456355,
-1.6475259339727608
],
[
0,
0,
5.970275209999999
]
] |
[
67,
67,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.782471
| 0.2986
| 0
| 141
| 141
|
[
"Cr",
"Ho",
"O"
] |
mp-9562
|
mp-9562
|
LiBeAs
|
# generated using pymatgen
data_LiBeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74826200
_cell_length_b 3.74826200
_cell_length_c 6.21289500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBeAs
_chemical_formula_sum 'Li2 Be2 As2'
_cell_volume 87.28786962
_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 0.50000000 0.00000000 0.34579400 1
Li Li1 1 0.00000000 0.50000000 0.65420600 1
Be Be2 1 0.50000000 0.50000000 0.00000000 1
Be Be3 1 0.00000000 0.00000000 0.00000000 1
As As4 1 0.50000000 0.00000000 0.77571000 1
As As5 1 0.00000000 0.50000000 0.22429000 1
|
# generated using pymatgen
data_LiBeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74826200
_cell_length_b 3.74826200
_cell_length_c 6.21289500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBeAs
_chemical_formula_sum 'Li2 Be2 As2'
_cell_volume 87.28786962
_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 0.50000000 0.00000000 0.34579400 1.0
Li Li1 1 0.00000000 0.50000000 0.65420600 1.0
Be Be2 1 0.50000000 0.50000000 0.00000000 1.0
Be Be3 1 0.00000000 0.00000000 0.00000000 1.0
As As4 1 0.50000000 0.00000000 0.77571000 1.0
As As5 1 0.00000000 0.50000000 0.22429000 1.0
|
[
[
1.874131,
0,
2.14838181363
],
[
-1.147574265166414e-16,
1.874131,
4.064513186369999
],
[
1.8741309999999998,
1.874131,
2.295148530332828e-16
],
[
0,
0,
0
],
[
1.874131,
0,
4.81940478045
],
[
-1.147574265166414e-16,
1.874131,
1.3934902195499999
]
] |
[
[
3.748262,
0,
2.295148530332828e-16
],
[
-2.295148530332828e-16,
3.748262,
2.295148530332828e-16
],
[
0,
0,
6.212895
]
] |
[
3,
3,
4,
4,
33,
33
] |
[
1,
1,
1
] | -0.485302
| 1.0072
| 0
| 129
| 129
|
[
"Li",
"Be",
"As"
] |
mp-996970
|
mp-996970
|
AgBiO2
|
# generated using pymatgen
data_AgBiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64182977
_cell_length_b 6.64182977
_cell_length_c 6.70145401
_cell_angle_alpha 82.07692725
_cell_angle_beta 82.07692725
_cell_angle_gamma 31.48339616
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBiO2
_chemical_formula_sum 'Ag2 Bi2 O4'
_cell_volume 152.80025596
_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 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.50000000 0.50000000 0.50000000 1
Bi Bi2 1 0.75374000 0.75374000 0.73903000 1
Bi Bi3 1 0.24626000 0.24626000 0.26097000 1
O O4 1 0.33613000 0.33613000 0.51698000 1
O O5 1 0.66387000 0.66387000 0.48302000 1
O O6 1 0.83927000 0.83927000 0.11651000 1
O O7 1 0.16073000 0.16073000 0.88349000 1
|
# generated using pymatgen
data_AgBiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.78545000
_cell_length_b 3.60387000
_cell_length_c 6.70145401
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.23391242
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBiO2
_chemical_formula_sum 'Ag4 Bi4 O8'
_cell_volume 305.60051183
_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
Ag Ag0 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag1 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag2 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag3 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi4 1 0.75374000 0.00000000 0.26097000 1.0
Bi Bi5 1 0.74626000 0.50000000 0.73903000 1.0
Bi Bi6 1 0.25374000 0.50000000 0.26097000 1.0
Bi Bi7 1 0.24626000 0.00000000 0.73903000 1.0
O O8 1 0.83613000 0.50000000 0.48302000 1.0
O O9 1 0.66387000 0.00000000 0.51698000 1.0
O O10 1 0.83927000 0.00000000 0.88349000 1.0
O O11 1 0.66073000 0.50000000 0.11651000 1.0
O O12 1 0.33613000 0.00000000 0.48302000 1.0
O O13 1 0.16387000 0.50000000 0.51698000 1.0
O O14 1 0.33927000 0.50000000 0.88349000 1.0
O O15 1 0.16073000 0.00000000 0.11651000 1.0
|
[
[
0,
0,
0
],
[
1.80193500036717,
7.024188427827649e-16,
3.350727005000001
],
[
-2.230657892357043e-16,
3.1160885765648043,
4.5016575125463385
],
[
1.8019350003671697,
3.210737900664147,
1.2842640430072207
],
[
1.8019350003671697,
2.073554109647017,
3.1644610874695243
],
[
-4.478332688904185e-16,
4.253272367581936,
2.621460468084036
],
[
-4.557155876062989e-16,
2.033821639370019,
0.4864793438987475
],
[
1.8019350003671692,
4.293004837858932,
5.299442211654813
]
] |
[
[
3.6038700007343394,
0,
2.206733930471239e-16
],
[
-1.801935000367171,
6.32682647722895,
-0.9155324544464399
],
[
0,
0,
6.70145401
]
] |
[
47,
47,
83,
83,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.126518
| 1.2967
| 0.026211
| 12
| 12
|
[
"Ag",
"Bi",
"O"
] |
mp-34806
|
mp-34806
|
NaYF4
|
# generated using pymatgen
data_NaYF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07675011
_cell_length_b 6.07675011
_cell_length_c 7.09244900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000120
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYF4
_chemical_formula_sum 'Na3 Y3 F12'
_cell_volume 226.81386705
_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
Na Na0 1 0.00000000 0.00000000 0.39167000 1
Na Na1 1 0.00000000 0.00000000 0.82097400 1
Na Na2 1 0.66666700 0.33333300 0.61799100 1
Y Y3 1 0.33333300 0.66666700 0.37179900 1
Y Y4 1 0.33333300 0.66666700 0.86500900 1
Y Y5 1 0.66666700 0.33333300 0.11771600 1
F F6 1 0.08822600 0.69429700 0.11864100 1
F F7 1 0.10898500 0.72420500 0.61795700 1
F F8 1 0.30570300 0.39392900 0.11864100 1
F F9 1 0.27579500 0.38478000 0.61795700 1
F F10 1 0.60607100 0.91177400 0.11864100 1
F F11 1 0.61522000 0.89101500 0.61795700 1
F F12 1 0.39874900 0.07366200 0.35370600 1
F F13 1 0.39759800 0.07321100 0.88264300 1
F F14 1 0.67491400 0.60125100 0.35370600 1
F F15 1 0.67561300 0.60240200 0.88264300 1
F F16 1 0.92633800 0.32508600 0.35370600 1
F F17 1 0.92678900 0.32438700 0.88264300 1
|
# generated using pymatgen
data_NaYF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07675011
_cell_length_b 6.07675011
_cell_length_c 7.09244900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYF4
_chemical_formula_sum 'Na3 Y3 F12'
_cell_volume 226.81386976
_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
Na Na0 1 0.00000000 0.00000000 0.39167000 1.0
Na Na1 1 0.00000000 0.00000000 0.82097400 1.0
Na Na2 1 0.66666667 0.33333333 0.61799100 1.0
Y Y3 1 0.33333333 0.66666667 0.37179900 1.0
Y Y4 1 0.33333333 0.66666667 0.86500900 1.0
Y Y5 1 0.66666667 0.33333333 0.11771600 1.0
F F6 1 0.08822600 0.69429700 0.11864100 1.0
F F7 1 0.10898500 0.72420500 0.61795700 1.0
F F8 1 0.30570300 0.39392900 0.11864100 1.0
F F9 1 0.27579500 0.38478000 0.61795700 1.0
F F10 1 0.60607100 0.91177400 0.11864100 1.0
F F11 1 0.61522000 0.89101500 0.61795700 1.0
F F12 1 0.39874900 0.07366200 0.35370600 1.0
F F13 1 0.39759800 0.07321100 0.88264300 1.0
F F14 1 0.67491300 0.60125100 0.35370600 1.0
F F15 1 0.67561300 0.60240200 0.88264300 1.0
F F16 1 0.92633800 0.32508700 0.35370600 1.0
F F17 1 0.92678900 0.32438700 0.88264300 1.0
|
[
[
0,
0,
4.31454950017
],
[
0,
0,
1.2697327746739995
],
[
1.4034421772953424e-15,
3.5084133330184475,
2.7093793500410004
],
[
3.0383749998899736,
1.7542066665092233,
4.455483554249001
],
[
3.0383749998899736,
1.7542066665092233,
0.9574167829590003
],
[
1.4034421772953424e-15,
3.5084133330184475,
6.257554273516001
],
[
3.6991516797410444,
3.189521365733735,
6.250993758191002
],
[
3.545206333621621,
3.2376690761094133,
2.709620493307001
],
[
3.9510056218569245,
0.464299912078328,
6.250993758191002
],
[
4.069675434227627,
0.5735466406485232,
2.7096204933070007
],
[
1.4649676980719506,
1.6087987217156068,
6.250993758191001
],
[
1.5002432318206733,
1.451404282769734,
2.709620493307001
],
[
1.6030132278169513,
3.551810651741218,
4.5838072340060005
],
[
1.607880704566775,
3.5554944857408874,
0.8323485372930008
],
[
-0.8390928318446135,
4.8749596225024625,
4.5838072340060005
],
[
-0.8447138255944099,
4.877338326742249,
0.8323485372930005
],
[
-0.7639203959723355,
2.098459199571659,
4.583807234006
],
[
-0.7631668789723628,
2.092407186572203,
0.8323485372929998
]
] |
[
[
6.076749999779946,
0,
1.721403174751782e-15
],
[
-3.038374999889973,
5.26261999952767,
3.720936285714913e-16
],
[
0,
0,
7.092449
]
] |
[
11,
11,
11,
39,
39,
39,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.958381
| 7.3406
| 0.010209
| 143
| 143
|
[
"F",
"Na",
"Y"
] |
mp-1205487
|
mp-1205487
|
Er7(TePd)2
|
# generated using pymatgen
data_Er7(TePd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.38288082
_cell_length_b 9.38288082
_cell_length_c 9.38288082
_cell_angle_alpha 155.79419188
_cell_angle_beta 118.19268927
_cell_angle_gamma 67.38624994
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er7(TePd)2
_chemical_formula_sum 'Er7 Te2 Pd2'
_cell_volume 296.04433265
_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
Er Er0 1 0.54435000 0.12919100 0.41515900 1
Er Er1 1 0.28596800 0.87080900 0.41515900 1
Er Er2 1 0.93983700 0.31677100 0.62306500 1
Er Er3 1 0.30629400 0.68322900 0.62306500 1
Er Er4 1 0.62266100 0.35660500 0.26605600 1
Er Er5 1 0.90945100 0.64339500 0.26605600 1
Er Er6 1 0.00033400 0.00000000 0.00033400 1
Te Te7 1 0.26328500 0.50000000 0.76328500 1
Te Te8 1 0.66219800 0.00000000 0.66219800 1
Pd Pd9 1 0.16567700 0.23743500 0.92824100 1
Pd Pd10 1 0.69080600 0.76256500 0.92824100 1
|
# generated using pymatgen
data_Er7(TePd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93458200
_cell_length_b 9.63802000
_cell_length_c 15.61350200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er7(TePd)2
_chemical_formula_sum 'Er14 Te4 Pd4'
_cell_volume 592.08866566
_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 0.50000000 0.91515900 0.37080900 1.0
Er Er1 1 0.50000000 0.91515900 0.62919100 1.0
Er Er2 1 0.50000000 0.12306550 0.18322850 1.0
Er Er3 1 0.50000000 0.12306550 0.81677150 1.0
Er Er4 1 0.00000000 0.26605600 0.64339500 1.0
Er Er5 1 0.00000000 0.26605600 0.35660500 1.0
Er Er6 1 0.50000000 0.50033400 0.50000000 1.0
Er Er7 1 0.00000000 0.41515900 0.87080900 1.0
Er Er8 1 0.00000000 0.41515900 0.12919100 1.0
Er Er9 1 0.00000000 0.62306550 0.68322850 1.0
Er Er10 1 0.00000000 0.62306550 0.31677150 1.0
Er Er11 1 0.50000000 0.76605600 0.14339500 1.0
Er Er12 1 0.50000000 0.76605600 0.85660500 1.0
Er Er13 1 0.00000000 0.00033400 0.00000000 1.0
Te Te14 1 0.00000000 0.76328500 0.50000000 1.0
Te Te15 1 0.50000000 0.16219800 0.50000000 1.0
Te Te16 1 0.50000000 0.26328500 0.00000000 1.0
Te Te17 1 0.00000000 0.66219800 0.00000000 1.0
Pd Pd18 1 0.00000000 0.92824150 0.76256450 1.0
Pd Pd19 1 0.00000000 0.92824150 0.23743550 1.0
Pd Pd20 1 0.50000000 0.42824150 0.26256450 1.0
Pd Pd21 1 0.50000000 0.42824150 0.73743550 1.0
|
[
[
0.8005579636754483,
2.345316836183675,
5.649534793139244
],
[
3.927918618400308,
4.464391889220415,
9.831068923650855
],
[
1.5437810562459573,
2.5120169914887067,
2.183575306973938
],
[
3.626067540115897,
7.70790156259274,
11.238730300628266
],
[
2.337251200541022,
7.458704267554691,
7.866154268340986
],
[
3.136152251138285,
5.106645941276518,
4.140535137800522
],
[
0.00035452793048613464,
0.0027392429337735258,
9.381227502854188
],
[
2.20302998291018,
2.1592861551453977,
8.49208551857944
],
[
0.7028972650061595,
5.430901773230422,
6.104968627310767
],
[
1.6467098689375335,
5.665525311701659,
11.086454814570237
],
[
3.109542622460066,
1.3587629110654555,
4.2646272763242195
]
] |
[
[
3.8471265156524446,
0,
0.8249564179438579
],
[
1.061460869718965,
8.201326149022533,
4.432832356602105
],
[
0,
0,
9.382880819040642
]
] |
[
68,
68,
68,
68,
68,
68,
68,
52,
52,
46,
46
] |
[
1,
1,
1
] | -0.838994
| 0
| 0.023015
| 44
| 44
|
[
"Er",
"Pd",
"Te"
] |
mp-1095469
|
mp-1095469
|
TmAsPt
|
# generated using pymatgen
data_TmAsPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25980668
_cell_length_b 4.25980668
_cell_length_c 15.33632600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001061
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAsPt
_chemical_formula_sum 'Tm4 As4 Pt4'
_cell_volume 241.00813280
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.50000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
Tm Tm2 1 0.00000000 0.00000000 0.25000000 1
Tm Tm3 1 0.00000000 0.00000000 0.75000000 1
As As4 1 0.33333300 0.66666700 0.88492300 1
As As5 1 0.66666700 0.33333300 0.11507700 1
As As6 1 0.66666700 0.33333300 0.38492300 1
As As7 1 0.33333300 0.66666700 0.61507700 1
Pt Pt8 1 0.33333300 0.66666700 0.36429800 1
Pt Pt9 1 0.66666700 0.33333300 0.63570200 1
Pt Pt10 1 0.66666700 0.33333300 0.86429800 1
Pt Pt11 1 0.33333300 0.66666700 0.13570200 1
|
# generated using pymatgen
data_TmAsPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25980668
_cell_length_b 4.25980668
_cell_length_c 15.33632600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmAsPt
_chemical_formula_sum 'Tm4 As4 Pt4'
_cell_volume 241.00815821
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm2 1 0.00000000 0.00000000 0.25000000 1.0
Tm Tm3 1 0.00000000 0.00000000 0.75000000 1.0
As As4 1 0.33333333 0.66666667 0.88492300 1.0
As As5 1 0.66666667 0.33333333 0.11507700 1.0
As As6 1 0.66666667 0.33333333 0.38492300 1.0
As As7 1 0.33333333 0.66666667 0.61507700 1.0
Pt Pt8 1 0.33333333 0.66666667 0.36429800 1.0
Pt Pt9 1 0.66666667 0.33333333 0.63570200 1.0
Pt Pt10 1 0.66666667 0.33333333 0.86429800 1.0
Pt Pt11 1 0.33333333 0.66666667 0.13570200 1.0
|
[
[
0,
0,
7.668163
],
[
0,
0,
0
],
[
0,
0,
11.5022445
],
[
0,
0,
3.8340815
],
[
2.129902998427191,
1.2297003324325932,
1.7648583871020007
],
[
-3.056742265548227e-16,
2.459400664865187,
13.571467612898001
],
[
-3.056742265548227e-16,
2.459400664865187,
9.433021387102002
],
[
2.129902998427191,
1.2297003324325932,
5.903304612898001
],
[
2.129902998427191,
1.2297003324325932,
9.749333110852001
],
[
-3.056742265548227e-16,
2.459400664865187,
5.586992889148003
],
[
-3.056742265548227e-16,
2.459400664865187,
2.081170110852002
],
[
2.129902998427191,
1.2297003324325932,
13.255155889148
]
] |
[
[
4.259805996854383,
0,
1.2067048285806317e-15
],
[
-2.129902998427192,
3.6891009972977797,
2.6083793078242567e-16
],
[
0,
0,
15.336326
]
] |
[
69,
69,
69,
69,
33,
33,
33,
33,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.169213
| 0
| 0.022601
| 194
| 194
|
[
"As",
"Pt",
"Tm"
] |
mp-976408
|
mp-976408
|
Li3Ag
|
# generated using pymatgen
data_Li3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83135922
_cell_length_b 4.83135922
_cell_length_c 4.83135922
_cell_angle_alpha 127.54695038
_cell_angle_beta 127.54695038
_cell_angle_gamma 77.36010855
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ag
_chemical_formula_sum 'Li3 Ag1'
_cell_volume 68.77219514
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.75000000 0.50000000 1
Li Li1 1 0.75000000 0.25000000 0.50000000 1
Li Li2 1 0.50000000 0.50000000 0.00000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27016000
_cell_length_b 4.27016000
_cell_length_c 7.54318200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ag
_chemical_formula_sum 'Li6 Ag2'
_cell_volume 137.54439053
_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 0.00000000 0.50000000 0.75000000 1.0
Li Li1 1 0.50000000 0.00000000 0.75000000 1.0
Li Li2 1 0.50000000 0.50000000 0.00000000 1.0
Li Li3 1 0.50000000 0.00000000 0.25000000 1.0
Li Li4 1 0.00000000 0.50000000 0.25000000 1.0
Li Li5 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag6 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0.26041015545191304,
2.7870332131336797,
0.5286054330841989
],
[
2.640512452140338,
0.9290110710445597,
0.528605433046788
],
[
1.4504613037961251,
1.8580221420891196,
-1.8870741769345067
],
[
0,
0,
0
]
] |
[
[
3.83056360048455,
0,
-1.8870741769719177
],
[
-0.9296409928922991,
3.7160442841782397,
-1.887074176897096
],
[
0,
0,
4.83135922
]
] |
[
3,
3,
3,
47
] |
[
1,
1,
1
] | -0.156774
| 0
| 0.000248
| 139
| 139
|
[
"Li",
"Ag"
] |
mp-1186495
|
mp-1186495
|
Pm3Er
|
# generated using pymatgen
data_Pm3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12128000
_cell_length_b 5.12128000
_cell_length_c 5.12128000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Er
_chemical_formula_sum 'Pm3 Er1'
_cell_volume 134.31841646
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.50000000 0.50000000 1
Pm Pm1 1 0.50000000 0.00000000 0.50000000 1
Pm Pm2 1 0.50000000 0.50000000 0.00000000 1
Er Er3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pm3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12128000
_cell_length_b 5.12128000
_cell_length_c 5.12128000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Er
_chemical_formula_sum 'Pm3 Er1'
_cell_volume 134.31841646
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm1 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.50000000 0.00000000 1.0
Er Er3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.567939789884339e-16,
2.56064,
2.56064
],
[
2.56064,
0,
2.56064
],
[
2.56064,
2.56064,
3.135879579768678e-16
],
[
0,
0,
0
]
] |
[
[
5.12128,
0,
3.135879579768678e-16
],
[
-3.135879579768678e-16,
5.12128,
3.135879579768678e-16
],
[
0,
0,
5.12128
]
] |
[
61,
61,
61,
68
] |
[
1,
1,
1
] | 0.009258
| 0
| 0.009258
| 221
| 221
|
[
"Er",
"Pm"
] |
mp-10531
|
mp-10531
|
Lu2AlSi2
|
# generated using pymatgen
data_Lu2AlSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47190219
_cell_length_b 5.47190219
_cell_length_c 5.47190219
_cell_angle_alpha 137.20292570
_cell_angle_beta 116.48199959
_cell_angle_gamma 79.64880938
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2AlSi2
_chemical_formula_sum 'Lu2 Al1 Si2'
_cell_volume 96.65688477
_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 0.71118700 0.21118700 0.50000000 1
Lu Lu1 1 0.28881300 0.78881300 0.50000000 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Si Si3 1 0.28928000 0.50000000 0.78928000 1
Si Si4 1 0.71072000 0.50000000 0.21072000 1
|
# generated using pymatgen
data_Lu2AlSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99288000
_cell_length_b 5.76024400
_cell_length_c 8.40496000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2AlSi2
_chemical_formula_sum 'Lu4 Al2 Si4'
_cell_volume 193.31376970
_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 0.00000000 0.28881300 1.0
Lu Lu1 1 0.50000000 0.00000000 0.71118700 1.0
Lu Lu2 1 0.00000000 0.50000000 0.78881300 1.0
Lu Lu3 1 0.00000000 0.50000000 0.21118700 1.0
Al Al4 1 0.00000000 0.00000000 0.00000000 1.0
Al Al5 1 0.50000000 0.50000000 0.50000000 1.0
Si Si6 1 0.00000000 0.21072000 0.50000000 1.0
Si Si7 1 0.00000000 0.78928000 0.50000000 1.0
Si Si8 1 0.50000000 0.71072000 0.00000000 1.0
Si Si9 1 0.50000000 0.28928000 0.00000000 1.0
|
[
[
1.1282528066086814,
1.37228679770644,
2.592723971741201
],
[
3.7774739343153905,
3.3791849078831286,
6.776004715933848
],
[
0,
0,
0
],
[
2.2025079081737555,
1.3745057349929501,
5.3232442026441085
],
[
2.7032188327503164,
3.3769659705966184,
4.045484485030941
]
] |
[
[
3.7176313428209946,
0,
1.4568142984604786
],
[
1.1880953981030773,
4.7514717055895686,
2.440012199337296
],
[
0,
0,
5.471902189877274
]
] |
[
71,
71,
13,
14,
14
] |
[
1,
1,
1
] | -0.664118
| 0
| 0
| 71
| 71
|
[
"Al",
"Lu",
"Si"
] |
mp-760477
|
mp-760477
|
SmBO3
|
# generated using pymatgen
data_SmBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05241451
_cell_length_b 4.05241451
_cell_length_c 8.81102400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.36994138
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmBO3
_chemical_formula_sum 'Sm2 B2 O6'
_cell_volume 128.49753616
_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 0.05605300 0.05605300 0.50000000 1
Sm Sm1 1 0.05605300 0.05605300 0.00000000 1
B B2 1 0.49920800 0.75668300 0.75000000 1
B B3 1 0.75668300 0.49920800 0.25000000 1
O O4 1 0.33234600 0.67519700 0.60691500 1
O O5 1 0.33234600 0.67519700 0.89308500 1
O O6 1 0.88022400 0.94775800 0.75000000 1
O O7 1 0.67519700 0.33234600 0.10691500 1
O O8 1 0.67519700 0.33234600 0.39308500 1
O O9 1 0.94775800 0.88022400 0.25000000 1
|
# generated using pymatgen
data_SmBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21243000
_cell_length_b 6.92413799
_cell_length_c 8.81102400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmBO3
_chemical_formula_sum 'Sm4 B4 O12'
_cell_volume 256.99507191
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.05605300 0.00000000 0.50000000 1.0
Sm Sm1 1 0.05605300 0.00000000 0.00000000 1.0
Sm Sm2 1 0.55605300 0.50000000 0.50000000 1.0
Sm Sm3 1 0.55605300 0.50000000 0.00000000 1.0
B B4 1 0.62794550 0.87126250 0.75000000 1.0
B B5 1 0.62794550 0.12873750 0.25000000 1.0
B B6 1 0.12794550 0.37126250 0.75000000 1.0
B B7 1 0.12794550 0.62873750 0.25000000 1.0
O O8 1 0.50377150 0.82857450 0.60691500 1.0
O O9 1 0.50377150 0.82857450 0.89308500 1.0
O O10 1 0.91399100 0.96623300 0.75000000 1.0
O O11 1 0.50377150 0.17142550 0.10691500 1.0
O O12 1 0.50377150 0.17142550 0.39308500 1.0
O O13 1 0.91399100 0.03376700 0.25000000 1.0
O O14 1 0.00377150 0.32857450 0.60691500 1.0
O O15 1 0.00377150 0.32857450 0.89308500 1.0
O O16 1 0.41399100 0.46623300 0.75000000 1.0
O O17 1 0.00377150 0.67142550 0.10691500 1.0
O O18 1 0.00377150 0.67142550 0.39308500 1.0
O O19 1 0.41399100 0.53376700 0.25000000 1.0
|
[
[
0.12272142721114487,
0.20172206959254824,
4.405512
],
[
0.12272142721114487,
0.20172206959254824,
2.781785088277282e-17
],
[
2.1363524172958313,
1.7965366870133057,
2.2027560000000004
],
[
0.6132726864743853,
2.723130979349869,
6.608268
],
[
2.1170067052750725,
1.1960380878954744,
3.46348136904
],
[
2.1170067052750725,
1.1960380878954744,
0.9420306309600001
],
[
2.2008223111321485,
3.167727097301325,
2.2027559999999995
],
[
0.08888976657475764,
2.4298812948937583,
7.86899336904
],
[
0.08888976657475764,
2.4298812948937583,
5.34754263096
],
[
1.8013285096318254,
3.4107666892564956,
6.608268000000001
]
] |
[
[
4.05241451,
0,
2.481388229244895e-16
],
[
-1.8630325463023414,
3.598773831776145,
2.481388229244895e-16
],
[
0,
0,
8.811024
]
] |
[
62,
62,
5,
5,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.427469
| 4.4306
| 0.060821
| 40
| 40
|
[
"B",
"O",
"Sm"
] |
mp-1113749
|
mp-1113749
|
Rb2AgIrF6
|
# generated using pymatgen
data_Rb2AgIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30427273
_cell_length_b 6.30427273
_cell_length_c 6.30427273
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AgIrF6
_chemical_formula_sum 'Rb2 Ag1 Ir1 F6'
_cell_volume 177.16991699
_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 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Ir Ir3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.77039000 0.22961000 0.22961000 1
F F5 1 0.22961000 0.22961000 0.77039000 1
F F6 1 0.22961000 0.77039000 0.77039000 1
F F7 1 0.22961000 0.77039000 0.22961000 1
F F8 1 0.77039000 0.22961000 0.77039000 1
F F9 1 0.77039000 0.77039000 0.22961000 1
|
# generated using pymatgen
data_Rb2AgIrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91558800
_cell_length_b 8.91558800
_cell_length_c 8.91558800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2AgIrF6
_chemical_formula_sum 'Rb8 Ag4 Ir4 F24'
_cell_volume 708.67966691
_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 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir12 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.22961000 0.00000000 1.0
F F17 1 0.72961000 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.77039000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.72961000 1.0
F F20 1 0.00000000 0.50000000 0.27039000 1.0
F F21 1 0.77039000 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.72961000 0.50000000 1.0
F F23 1 0.72961000 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.27039000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.22961000 1.0
F F26 1 0.00000000 0.00000000 0.77039000 1.0
F F27 1 0.77039000 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.22961000 0.50000000 1.0
F F29 1 0.22961000 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.77039000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.22961000 1.0
F F32 1 0.50000000 0.50000000 0.77039000 1.0
F F33 1 0.27039000 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.72961000 0.00000000 1.0
F F35 1 0.22961000 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.27039000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.72961000 1.0
F F38 1 0.50000000 0.00000000 0.27039000 1.0
F F39 1 0.27039000 0.50000000 0.00000000 1.0
|
[
[
1.8198867788551585,
1.2868542823202247,
3.152136365000001
],
[
5.459660336565476,
3.860562846960676,
9.456409095000001
],
[
3.6397735577103174,
2.5737085646404503,
6.304272730000001
],
[
0,
0,
0
],
[
2.6556151854410253,
3.965518682226713,
4.5996604265353005
],
[
1.6714568131717322,
1.1818984470541871,
6.304272730000001
],
[
4.623931929979611,
1.1818984470541878,
8.008885033464702
],
[
2.6556151854410253,
3.965518682226713,
8.008885033464702
],
[
4.623931929979611,
1.1818984470541865,
4.599660426535301
],
[
5.608090302248905,
3.9655186822267137,
6.304272730000003
]
] |
[
[
5.459660336565476,
0,
3.1521363650000014
],
[
1.8198867788551587,
5.1474171292809014,
3.152136365000001
],
[
0,
0,
6.30427273
]
] |
[
37,
37,
47,
77,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.168841
| 1.5839
| 0.063861
| 225
| 225
|
[
"Ag",
"F",
"Ir",
"Rb"
] |
mp-1113392
|
mp-1113392
|
CsRb2MoF6
|
# generated using pymatgen
data_CsRb2MoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88282600
_cell_length_b 6.88282586
_cell_length_c 6.88282617
_cell_angle_alpha 59.99999825
_cell_angle_beta 60.00000079
_cell_angle_gamma 59.99999931
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRb2MoF6
_chemical_formula_sum 'Cs1 Rb2 Mo1 F6'
_cell_volume 230.56074665
_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 0.50000000 0.50000000 0.50000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.21334800 0.78665200 0.21334800 1
F F5 1 0.78665200 0.78665200 0.21334800 1
F F6 1 0.78665200 0.21334800 0.78665200 1
F F7 1 0.78665200 0.21334800 0.21334800 1
F F8 1 0.21334800 0.78665200 0.78665200 1
F F9 1 0.21334800 0.21334800 0.78665200 1
|
# generated using pymatgen
data_CsRb2MoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.73378585
_cell_length_b 9.73378585
_cell_length_c 9.73378585
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRb2MoF6
_chemical_formula_sum 'Cs4 Rb8 Mo4 F24'
_cell_volume 922.24298772
_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 0.50000000 0.00000000 0.00000000 1.0
Cs Cs1 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs2 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs3 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb4 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb6 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb8 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb9 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb11 1 0.75000000 0.25000000 0.25000000 1.0
Mo Mo12 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo13 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo14 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.50000000 0.00000000 0.71334800 1.0
F F17 1 0.78665200 0.00000000 0.00000000 1.0
F F18 1 0.50000000 0.00000000 0.28665200 1.0
F F19 1 0.50000000 0.71334800 0.00000000 1.0
F F20 1 0.50000000 0.28665200 0.00000000 1.0
F F21 1 0.21334800 0.00000000 0.00000000 1.0
F F22 1 0.50000000 0.50000000 0.21334800 1.0
F F23 1 0.78665200 0.50000000 0.50000000 1.0
F F24 1 0.50000000 0.50000000 0.78665200 1.0
F F25 1 0.50000000 0.21334800 0.50000000 1.0
F F26 1 0.50000000 0.78665200 0.50000000 1.0
F F27 1 0.21334800 0.50000000 0.50000000 1.0
F F28 1 0.00000000 0.00000000 0.21334800 1.0
F F29 1 0.28665200 0.00000000 0.50000000 1.0
F F30 1 0.00000000 0.00000000 0.78665200 1.0
F F31 1 0.00000000 0.71334800 0.50000000 1.0
F F32 1 0.00000000 0.28665200 0.50000000 1.0
F F33 1 0.71334800 0.00000000 0.50000000 1.0
F F34 1 0.00000000 0.50000000 0.71334800 1.0
F F35 1 0.28665200 0.50000000 0.00000000 1.0
F F36 1 0.00000000 0.50000000 0.28665200 1.0
F F37 1 0.00000000 0.21334800 0.00000000 1.0
F F38 1 0.00000000 0.78665200 0.00000000 1.0
F F39 1 0.71334800 0.50000000 0.00000000 1.0
|
[
[
3.9738013329875193,
2.809902001960281,
6.882825621093595
],
[
5.960701999481278,
4.214853002940421,
10.324238431640392
],
[
1.9869006664937596,
1.4049510009801405,
3.441412810546797
],
[
0,
0,
0
],
[
2.8347031607913826,
4.420830059292118,
8.855801363322087
],
[
6.251997532394595,
4.420830059292118,
6.882825485150012
],
[
5.112899505183656,
1.198973944628445,
4.909849878865103
],
[
2.834703160791383,
4.420830059292118,
4.909849767503062
],
[
5.112899505183656,
1.1989739446284446,
8.855801474684128
],
[
1.6956051335804432,
1.198973944628444,
6.8828257570371765
]
] |
[
[
5.960702125928328,
0,
3.441412789108311
],
[
1.9869005400467108,
5.619804003920562,
3.4414125948622547
],
[
0,
0,
6.882825858216624
]
] |
[
55,
37,
37,
42,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.890416
| 3.0636
| 0
| 225
| 225
|
[
"Cs",
"F",
"Mo",
"Rb"
] |
mp-28074
|
mp-28074
|
RbPaF6
|
# generated using pymatgen
data_RbPaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24075461
_cell_length_b 7.24075461
_cell_length_c 7.20330400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.45200417
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbPaF6
_chemical_formula_sum 'Rb2 Pa2 F12'
_cell_volume 349.03201252
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.50652700 1
Rb Rb1 1 0.25000000 0.75000000 0.49347300 1
Pa Pa2 1 0.50000000 0.00000000 0.00000000 1
Pa Pa3 1 0.00000000 0.50000000 0.00000000 1
F F4 1 0.59368800 0.88245000 0.76246400 1
F F5 1 0.90631200 0.61755000 0.76246400 1
F F6 1 0.88245000 0.59368800 0.23753600 1
F F7 1 0.61755000 0.90631200 0.23753600 1
F F8 1 0.65086100 0.34913900 0.98287700 1
F F9 1 0.84913900 0.15086100 0.98287700 1
F F10 1 0.34913900 0.65086100 0.01712300 1
F F11 1 0.15086100 0.84913900 0.01712300 1
F F12 1 0.38245000 0.09368800 0.76246400 1
F F13 1 0.11755000 0.40631200 0.76246400 1
F F14 1 0.09368800 0.38245000 0.23753600 1
F F15 1 0.40631200 0.11755000 0.23753600 1
|
# generated using pymatgen
data_RbPaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05053800
_cell_length_b 12.03756400
_cell_length_c 7.20330400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbPaF6
_chemical_formula_sum 'Rb4 Pa4 F24'
_cell_volume 698.06402553
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.75000000 0.50652700 1.0
Rb Rb1 1 0.50000000 0.25000000 0.49347300 1.0
Rb Rb2 1 0.00000000 0.25000000 0.50652700 1.0
Rb Rb3 1 0.00000000 0.75000000 0.49347300 1.0
Pa Pa4 1 0.25000000 0.75000000 0.00000000 1.0
Pa Pa5 1 0.25000000 0.25000000 0.00000000 1.0
Pa Pa6 1 0.75000000 0.25000000 0.00000000 1.0
Pa Pa7 1 0.75000000 0.75000000 0.00000000 1.0
F F8 1 0.73806900 0.14438100 0.76246400 1.0
F F9 1 0.76193100 0.85561900 0.76246400 1.0
F F10 1 0.73806900 0.85561900 0.23753600 1.0
F F11 1 0.76193100 0.14438100 0.23753600 1.0
F F12 1 0.50000000 0.84913900 0.98287700 1.0
F F13 1 0.50000000 0.65086100 0.98287700 1.0
F F14 1 0.50000000 0.15086100 0.01712300 1.0
F F15 1 0.50000000 0.34913900 0.01712300 1.0
F F16 1 0.23806900 0.85561900 0.76246400 1.0
F F17 1 0.26193100 0.14438100 0.76246400 1.0
F F18 1 0.23806900 0.14438100 0.23753600 1.0
F F19 1 0.26193100 0.85561900 0.23753600 1.0
F F20 1 0.23806900 0.64438100 0.76246400 1.0
F F21 1 0.26193100 0.35561900 0.76246400 1.0
F F22 1 0.23806900 0.35561900 0.23753600 1.0
F F23 1 0.26193100 0.64438100 0.23753600 1.0
F F24 1 0.00000000 0.34913900 0.98287700 1.0
F F25 1 0.00000000 0.15086100 0.98287700 1.0
F F26 1 0.00000000 0.65086100 0.01712300 1.0
F F27 1 0.00000000 0.84913900 0.01712300 1.0
F F28 1 0.73806900 0.35561900 0.76246400 1.0
F F29 1 0.76193100 0.64438100 0.76246400 1.0
F F30 1 0.73806900 0.64438100 0.23753600 1.0
F F31 1 0.76193100 0.35561900 0.23753600 1.0
|
[
[
3.5546360347920003,
1.6729759482331876,
4.739237935304291
],
[
3.6486679652079994,
5.018927844699563,
-0.26379541408712953
],
[
7.203304,
0,
3.6203773050000003
],
[
-2.048804640054281e-16,
3.3459518964663753,
-1.3826560443914198
],
[
1.7110440189439993,
5.905270502073505,
1.8584994701552633
],
[
1.7110440189439995,
4.1325851873256205,
4.854664311670478
],
[
5.492259981056001,
3.9729029790186585,
4.747871302229193
],
[
5.492259981056001,
6.064952710380467,
1.9652924795965485
],
[
0.12334217439199986,
2.3364045983607475,
3.7472464888536585
],
[
0.12334217439199995,
1.0095472981056277,
5.731229381754922
],
[
7.079961825608001,
4.355499194572003,
0.7281960323635028
],
[
7.079961825608001,
5.682356494827123,
-1.2557868605377607
],
[
1.7110440189439997,
0.6269510825522835,
2.510150041620614
],
[
1.7110440189439995,
2.719000813914092,
-0.272428781012033
],
[
5.492259981056001,
2.5593186056071304,
-0.37922179045331667
],
[
5.492259981056001,
0.7866332908592448,
2.6169430510618974
]
] |
[
[
7.203304,
0,
4.410751593442663e-16
],
[
-4.0976092801085627e-16,
6.6919037929327505,
-2.7653120887828395
],
[
0,
0,
7.24075461
]
] |
[
37,
37,
91,
91,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.867708
| 4.0043
| 0
| 67
| 67
|
[
"F",
"Pa",
"Rb"
] |
mp-1226856
|
mp-1226856
|
Ce3NdC8
|
# generated using pymatgen
data_Ce3NdC8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79753200
_cell_length_b 3.79753200
_cell_length_c 12.76635300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3NdC8
_chemical_formula_sum 'Ce3 Nd1 C8'
_cell_volume 184.10675915
_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 0.74855200 1
Ce Ce1 1 0.00000000 0.00000000 0.50000000 1
Ce Ce2 1 0.50000000 0.50000000 0.25144800 1
Nd Nd3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.00000000 0.00000000 0.79976900 1
C C5 1 0.50000000 0.50000000 0.55131400 1
C C6 1 0.00000000 0.00000000 0.30236200 1
C C7 1 0.50000000 0.50000000 0.05086400 1
C C8 1 0.50000000 0.50000000 0.94913600 1
C C9 1 0.00000000 0.00000000 0.69763800 1
C C10 1 0.50000000 0.50000000 0.44868600 1
C C11 1 0.00000000 0.00000000 0.20023100 1
|
# generated using pymatgen
data_Ce3NdC8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79753200
_cell_length_b 3.79753200
_cell_length_c 12.76635300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3NdC8
_chemical_formula_sum 'Ce3 Nd1 C8'
_cell_volume 184.10675915
_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 0.74855200 1.0
Ce Ce1 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce2 1 0.50000000 0.50000000 0.25144800 1.0
Nd Nd3 1 0.00000000 0.00000000 0.00000000 1.0
C C4 1 0.00000000 0.00000000 0.79976900 1.0
C C5 1 0.50000000 0.50000000 0.55131400 1.0
C C6 1 0.00000000 0.00000000 0.30236200 1.0
C C7 1 0.50000000 0.50000000 0.05086400 1.0
C C8 1 0.50000000 0.50000000 0.94913600 1.0
C C9 1 0.00000000 0.00000000 0.69763800 1.0
C C10 1 0.50000000 0.50000000 0.44868600 1.0
C C11 1 0.00000000 0.00000000 0.20023100 1.0
|
[
[
1.8987659999999997,
1.898766,
9.556279070856
],
[
0,
0,
6.3831765
],
[
1.8987659999999997,
1.898766,
3.2100739291440004
],
[
0,
0,
0
],
[
0,
0,
10.210133372457
],
[
1.8987659999999997,
1.898766,
7.038269137842
],
[
0,
0,
3.8600600257860003
],
[
1.8987659999999997,
1.898766,
0.6493477789920002
],
[
1.8987659999999997,
1.898766,
12.117005221008
],
[
0,
0,
8.906292974214
],
[
1.8987659999999997,
1.898766,
5.728083862158
],
[
0,
0,
2.556219627543
]
] |
[
[
3.797532,
0,
2.325317704229823e-16
],
[
-2.325317704229823e-16,
3.797532,
2.325317704229823e-16
],
[
0,
0,
12.766353
]
] |
[
58,
58,
58,
60,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.142757
| 0
| 0.052592
| 123
| 123
|
[
"C",
"Ce",
"Nd"
] |
mp-7168
|
mp-7168
|
TbPPt
|
# generated using pymatgen
data_TbPPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14367628
_cell_length_b 4.14367628
_cell_length_c 3.90369700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000441
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbPPt
_chemical_formula_sum 'Tb1 P1 Pt1'
_cell_volume 58.04680911
_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
P P1 1 0.66666700 0.33333300 0.50000000 1
Pt Pt2 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_TbPPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14367628
_cell_length_b 4.14367628
_cell_length_c 3.90369700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbPPt
_chemical_formula_sum 'Tb1 P1 Pt1'
_cell_volume 58.04681179
_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 1.0
P P1 1 0.66666667 0.33333333 0.50000000 1.0
Pt Pt2 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.9518485000000005,
1.1961762546905466,
2.0718382320685165
],
[
1.951848500000001,
2.392352509381093,
1.8413703213790108e-7
]
] |
[
[
3.903697,
0,
2.3903250179455626e-16
],
[
1.373892890132369e-15,
3.5885287640716395,
-2.071837863794452
],
[
0,
0,
4.14367628
]
] |
[
65,
15,
78
] |
[
1,
1,
1
] | -1.352615
| 0
| 0
| 187
| 187
|
[
"Tb",
"P",
"Pt"
] |
mp-1207406
|
mp-1207406
|
Zr5Al3N
|
# generated using pymatgen
data_Zr5Al3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24559101
_cell_length_b 8.24559101
_cell_length_c 5.68971500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999207
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Al3N
_chemical_formula_sum 'Zr10 Al6 N2'
_cell_volume 335.01539032
_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 0.22319400 0.00000000 0.25000000 1
Zr Zr1 1 0.77680600 0.00000000 0.75000000 1
Zr Zr2 1 0.00000000 0.22319400 0.25000000 1
Zr Zr3 1 0.00000000 0.77680600 0.75000000 1
Zr Zr4 1 0.77680600 0.77680600 0.25000000 1
Zr Zr5 1 0.22319400 0.22319400 0.75000000 1
Zr Zr6 1 0.33333300 0.66666700 0.00000000 1
Zr Zr7 1 0.66666700 0.33333300 0.00000000 1
Zr Zr8 1 0.66666700 0.33333300 0.50000000 1
Zr Zr9 1 0.33333300 0.66666700 0.50000000 1
Al Al10 1 0.59680200 0.00000000 0.25000000 1
Al Al11 1 0.40319800 0.00000000 0.75000000 1
Al Al12 1 0.00000000 0.59680200 0.25000000 1
Al Al13 1 0.00000000 0.40319800 0.75000000 1
Al Al14 1 0.40319800 0.40319800 0.25000000 1
Al Al15 1 0.59680200 0.59680200 0.75000000 1
N N16 1 0.00000000 0.00000000 0.00000000 1
N N17 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Zr5Al3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24559101
_cell_length_b 8.24559101
_cell_length_c 5.68971500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Al3N
_chemical_formula_sum 'Zr10 Al6 N2'
_cell_volume 335.01536341
_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 0.22319400 0.00000000 0.25000000 1.0
Zr Zr1 1 0.77680600 0.00000000 0.75000000 1.0
Zr Zr2 1 0.00000000 0.22319400 0.25000000 1.0
Zr Zr3 1 0.00000000 0.77680600 0.75000000 1.0
Zr Zr4 1 0.77680600 0.77680600 0.25000000 1.0
Zr Zr5 1 0.22319400 0.22319400 0.75000000 1.0
Zr Zr6 1 0.33333333 0.66666667 0.00000000 1.0
Zr Zr7 1 0.66666667 0.33333333 0.00000000 1.0
Zr Zr8 1 0.66666667 0.33333333 0.50000000 1.0
Zr Zr9 1 0.33333333 0.66666667 0.50000000 1.0
Al Al10 1 0.59680200 0.00000000 0.25000000 1.0
Al Al11 1 0.40319800 0.00000000 0.75000000 1.0
Al Al12 1 0.00000000 0.59680200 0.25000000 1.0
Al Al13 1 0.00000000 0.40319800 0.75000000 1.0
Al Al14 1 0.40319800 0.40319800 0.25000000 1.0
Al Al15 1 0.59680200 0.59680200 0.75000000 1.0
N N16 1 0.00000000 0.00000000 0.00000000 1.0
N N17 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
4.2672862500000015,
5.547087637919287,
3.2026115173145637
],
[
1.4224287500000006,
1.593804216571134,
0.9201829993531297
],
[
4.26728625,
2.3487356782602956e-16,
1.84036643988594
],
[
1.42242875,
8.16964706830943e-16,
6.4052245701140595
],
[
4.267286250000001,
1.5938042165711355,
7.325407569467189
],
[
1.4224287500000021,
5.5470876379192875,
-3.202613052799497
],
[
1.822626335768297e-15,
4.760594569660283,
-6.588882059259965e-7
],
[
9.11313167884148e-16,
2.3802972848301405,
4.122795175555898
],
[
2.8448575000000007,
2.3802972848301405,
4.122795175555898
],
[
2.8448575000000016,
4.760594569660283,
-6.588882059259965e-7
],
[
4.267286250000001,
2.8791933139468284,
1.6623025035313803
],
[
1.4224287500000015,
4.261698540543593,
2.4604920131363124
],
[
4.26728625,
7.406144040445305e-16,
4.9209852059500205
],
[
1.42242875,
6.085232163579485e-16,
3.3246058040499795
],
[
4.2672862500000015,
4.261698540543594,
5.785097817186292
],
[
1.4224287500000004,
2.8791933139468293,
6.5832877094814
],
[
0,
0,
0
],
[
2.8448575,
0,
1.7419728157026705e-16
]
] |
[
[
5.689715,
0,
3.483945631405341e-16
],
[
2.733939503652445e-15,
7.140891854490423,
-4.1227964933323085
],
[
0,
0,
8.24559101
]
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
13,
13,
13,
13,
13,
13,
7,
7
] |
[
1,
1,
1
] | -0.752495
| 0
| 0.041459
| 193
| 193
|
[
"Al",
"N",
"Zr"
] |
mp-1186543
|
mp-1186543
|
Pm3Y
|
# generated using pymatgen
data_Pm3Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32863244
_cell_length_b 7.32863244
_cell_length_c 5.92826100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000401
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Y
_chemical_formula_sum 'Pm6 Y2'
_cell_volume 275.74256539
_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
Pm Pm0 1 0.16683900 0.33367800 0.25000000 1
Pm Pm1 1 0.66632200 0.83316100 0.25000000 1
Pm Pm2 1 0.16683900 0.83316100 0.25000000 1
Pm Pm3 1 0.83316100 0.66632200 0.75000000 1
Pm Pm4 1 0.33367800 0.16683900 0.75000000 1
Pm Pm5 1 0.83316100 0.16683900 0.75000000 1
Y Y6 1 0.33333300 0.66666700 0.75000000 1
Y Y7 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_Pm3Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32863244
_cell_length_b 7.32863244
_cell_length_c 5.92826100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Y
_chemical_formula_sum 'Pm6 Y2'
_cell_volume 275.74257621
_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
Pm Pm0 1 0.16683900 0.33367800 0.25000000 1.0
Pm Pm1 1 0.66632200 0.83316100 0.25000000 1.0
Pm Pm2 1 0.16683900 0.83316100 0.25000000 1.0
Pm Pm3 1 0.83316100 0.66632200 0.75000000 1.0
Pm Pm4 1 0.33367800 0.16683900 0.75000000 1.0
Pm Pm5 1 0.83316100 0.16683900 0.75000000 1.0
Y Y6 1 0.33333333 0.66666667 0.75000000 1.0
Y Y7 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
4.446195750000002,
5.287890914286975,
-1.8302632884269132
],
[
4.446195750000001,
2.117781394589341,
1.482186585158826e-7
],
[
4.446195750000002,
5.287890914286975,
1.8302640286016076
],
[
1.4820652500000004,
1.05889069729467,
5.494579952623587
],
[
1.4820652500000016,
4.229000216992305,
3.6643165159780176
],
[
1.482065250000001,
1.0588906972946706,
1.8340526355950677
],
[
1.4820652500000022,
4.2311877410544305,
2.9613111686302373e-7
],
[
4.446195750000001,
2.1155938705272153,
3.664316368065558
]
] |
[
[
5.928261,
0,
3.630012929080044e-16
],
[
2.4299089417026627e-15,
6.346781611581645,
-3.6643157758033236
],
[
0,
0,
7.32863244
]
] |
[
61,
61,
61,
61,
61,
61,
39,
39
] |
[
1,
1,
1
] | 0.022677
| 0
| 0.022677
| 194
| 194
|
[
"Pm",
"Y"
] |
mp-11011
|
mp-11011
|
RbNdTe4
|
# generated using pymatgen
data_RbNdTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96795900
_cell_length_b 6.96795900
_cell_length_c 9.32863900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNdTe4
_chemical_formula_sum 'Rb2 Nd2 Te8'
_cell_volume 452.92830311
_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 0.50000000 0.50000000 0.00000000 1
Rb Rb1 1 0.00000000 0.00000000 0.00000000 1
Nd Nd2 1 0.50000000 0.50000000 0.50000000 1
Nd Nd3 1 0.00000000 0.00000000 0.50000000 1
Te Te4 1 0.35620100 0.85620100 0.29501300 1
Te Te5 1 0.14379900 0.35620100 0.29501300 1
Te Te6 1 0.85620100 0.64379900 0.29501300 1
Te Te7 1 0.35620100 0.14379900 0.70498700 1
Te Te8 1 0.64379900 0.85620100 0.70498700 1
Te Te9 1 0.64379900 0.14379900 0.29501300 1
Te Te10 1 0.85620100 0.35620100 0.70498700 1
Te Te11 1 0.14379900 0.64379900 0.70498700 1
|
# generated using pymatgen
data_RbNdTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96795900
_cell_length_b 6.96795900
_cell_length_c 9.32863900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNdTe4
_chemical_formula_sum 'Rb2 Nd2 Te8'
_cell_volume 452.92830311
_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 0.50000000 0.50000000 0.00000000 1.0
Rb Rb1 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd2 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd3 1 0.00000000 0.00000000 0.50000000 1.0
Te Te4 1 0.35620100 0.85620100 0.29501300 1.0
Te Te5 1 0.14379900 0.35620100 0.29501300 1.0
Te Te6 1 0.85620100 0.64379900 0.29501300 1.0
Te Te7 1 0.35620100 0.14379900 0.70498700 1.0
Te Te8 1 0.64379900 0.85620100 0.70498700 1.0
Te Te9 1 0.64379900 0.14379900 0.29501300 1.0
Te Te10 1 0.85620100 0.35620100 0.70498700 1.0
Te Te11 1 0.14379900 0.64379900 0.70498700 1.0
|
[
[
3.4839795,
3.4839795,
4.2666443429699956e-16
],
[
0,
0,
0
],
[
3.4839795,
3.4839795,
4.6643195
],
[
0,
0,
4.6643195
],
[
2.4819939637589994,
5.965973463758999,
2.752069777307001
],
[
1.0019855362409997,
2.481993963759,
2.7520697773070006
],
[
5.965973463758999,
4.485965036241,
2.752069777307001
],
[
2.481993963759,
1.001985536241,
6.576569222693001
],
[
4.485965036241,
5.965973463758999,
6.576569222693001
],
[
4.485965036241,
1.001985536241,
2.7520697773070006
],
[
5.965973463758999,
2.481993963759,
6.576569222693001
],
[
1.0019855362409997,
4.485965036241,
6.576569222693001
]
] |
[
[
6.967959,
0,
4.2666443429699956e-16
],
[
-4.2666443429699956e-16,
6.967959,
4.2666443429699956e-16
],
[
0,
0,
9.328639
]
] |
[
37,
37,
60,
60,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.240111
| 0.1778
| 0.003224
| 125
| 125
|
[
"Rb",
"Nd",
"Te"
] |
mp-1213115
|
mp-1213115
|
CsYbMnSe3
|
# generated using pymatgen
data_CsYbMnSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25284998
_cell_length_b 8.25284998
_cell_length_c 11.41116800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.85052877
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsYbMnSe3
_chemical_formula_sum 'Cs2 Yb2 Mn2 Se6'
_cell_volume 390.35925154
_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
Cs Cs0 1 0.25792600 0.74207400 0.25000000 1
Cs Cs1 1 0.74207400 0.25792600 0.75000000 1
Yb Yb2 1 0.00000000 0.00000000 0.00000000 1
Yb Yb3 1 0.00000000 0.00000000 0.50000000 1
Mn Mn4 1 0.53785500 0.46214500 0.25000000 1
Mn Mn5 1 0.46214500 0.53785500 0.75000000 1
Se Se6 1 0.61488400 0.38511600 0.07170100 1
Se Se7 1 0.38511600 0.61488400 0.92829900 1
Se Se8 1 0.38511600 0.61488400 0.57170100 1
Se Se9 1 0.61488400 0.38511600 0.42829900 1
Se Se10 1 0.95679500 0.04320500 0.25000000 1
Se Se11 1 0.04320500 0.95679500 0.75000000 1
|
# generated using pymatgen
data_CsYbMnSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29278200
_cell_length_b 15.93769600
_cell_length_c 11.41116800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsYbMnSe3
_chemical_formula_sum 'Cs4 Yb4 Mn4 Se12'
_cell_volume 780.71850337
_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 0.50000000 0.24207400 0.75000000 1.0
Cs Cs1 1 0.00000000 0.25792600 0.25000000 1.0
Cs Cs2 1 0.00000000 0.74207400 0.75000000 1.0
Cs Cs3 1 0.50000000 0.75792600 0.25000000 1.0
Yb Yb4 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb5 1 0.00000000 0.00000000 0.50000000 1.0
Yb Yb6 1 0.50000000 0.50000000 0.00000000 1.0
Yb Yb7 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn8 1 0.00000000 0.46214500 0.75000000 1.0
Mn Mn9 1 0.50000000 0.03785500 0.25000000 1.0
Mn Mn10 1 0.50000000 0.96214500 0.75000000 1.0
Mn Mn11 1 0.00000000 0.53785500 0.25000000 1.0
Se Se12 1 0.00000000 0.38511600 0.92829900 1.0
Se Se13 1 0.50000000 0.11488400 0.07170100 1.0
Se Se14 1 0.50000000 0.11488400 0.42829900 1.0
Se Se15 1 0.00000000 0.38511600 0.57170100 1.0
Se Se16 1 0.00000000 0.04320500 0.75000000 1.0
Se Se17 1 0.50000000 0.45679500 0.25000000 1.0
Se Se18 1 0.50000000 0.88511600 0.92829900 1.0
Se Se19 1 0.00000000 0.61488400 0.07170100 1.0
Se Se20 1 0.00000000 0.61488400 0.42829900 1.0
Se Se21 1 0.50000000 0.88511600 0.57170100 1.0
Se Se22 1 0.50000000 0.54320500 0.75000000 1.0
Se Se23 1 0.00000000 0.95679500 0.25000000 1.0
|
[
[
2.1463910004781557,
3.85810182206138,
8.558376
],
[
1.652195390615908e-15,
4.110746179089879,
2.852791999999999
],
[
0,
0,
0
],
[
0,
0,
5.705584
],
[
3.2044237364822214e-15,
7.365526518984097,
8.558376
],
[
2.146391000478155,
0.6033214821671616,
2.8527919999999996
],
[
2.393871693116504e-15,
6.137861733622737,
10.592975843232
],
[
2.1463910004781557,
1.8309862675285224,
0.8181921567679997
],
[
2.1463910004781557,
1.8309862675285224,
4.887391843232
],
[
2.393871693116504e-15,
6.137861733622737,
6.523776156768001
],
[
4.98785406263998e-16,
0.6885881557794802,
8.558376
],
[
2.146391000478158,
7.280259845371779,
2.8527920000000004
]
] |
[
[
4.292782000956309,
0,
1.2160461702770547e-15
],
[
-2.1463910004781512,
7.968848001151259,
5.053413155925149e-16
],
[
0,
0,
11.411168
]
] |
[
55,
55,
70,
70,
25,
25,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.406202
| 0
| 0.006105
| 63
| 63
|
[
"Cs",
"Mn",
"Se",
"Yb"
] |
mp-1222442
|
mp-1222442
|
Li5AuO4
|
# generated using pymatgen
data_Li5AuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36503115
_cell_length_b 5.36503115
_cell_length_c 4.77686826
_cell_angle_alpha 84.35449811
_cell_angle_beta 84.35449811
_cell_angle_gamma 127.13185256
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5AuO4
_chemical_formula_sum 'Li5 Au1 O4'
_cell_volume 106.90795331
_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 0.79039800 0.20960200 0.50000000 1
Li Li1 1 0.28432700 0.71567300 0.00000000 1
Li Li2 1 0.71567300 0.28432700 0.00000000 1
Li Li3 1 0.20960200 0.79039800 0.50000000 1
Li Li4 1 0.00000000 0.00000000 0.00000000 1
Au Au5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.59849600 0.89274500 0.25020000 1
O O7 1 0.10725500 0.40150400 0.74980000 1
O O8 1 0.89274500 0.59849600 0.25020000 1
O O9 1 0.40150400 0.10725500 0.74980000 1
|
# generated using pymatgen
data_Li5AuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77667800
_cell_length_b 9.60820401
_cell_length_c 4.77686826
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.76660763
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5AuO4
_chemical_formula_sum 'Li10 Au2 O8'
_cell_volume 213.81590677
_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 0.00000000 0.20960200 0.50000000 1.0
Li Li1 1 0.50000000 0.21567300 0.00000000 1.0
Li Li2 1 0.00000000 0.28432700 0.00000000 1.0
Li Li3 1 0.50000000 0.29039800 0.50000000 1.0
Li Li4 1 0.00000000 0.00000000 0.00000000 1.0
Li Li5 1 0.50000000 0.70960200 0.50000000 1.0
Li Li6 1 0.00000000 0.71567300 0.00000000 1.0
Li Li7 1 0.50000000 0.78432700 0.00000000 1.0
Li Li8 1 0.00000000 0.79039800 0.50000000 1.0
Li Li9 1 0.50000000 0.50000000 0.00000000 1.0
Au Au10 1 0.50000000 0.00000000 0.50000000 1.0
Au Au11 1 0.00000000 0.50000000 0.50000000 1.0
O O12 1 0.25437950 0.14712450 0.25020000 1.0
O O13 1 0.74562050 0.14712450 0.74980000 1.0
O O14 1 0.75437950 0.35287550 0.25020000 1.0
O O15 1 0.24562050 0.35287550 0.74980000 1.0
O O16 1 0.75437950 0.64712450 0.25020000 1.0
O O17 1 0.24562050 0.64712450 0.74980000 1.0
O O18 1 0.25437950 0.85287550 0.25020000 1.0
O O19 1 0.74562050 0.85287550 0.74980000 1.0
|
[
[
1.369136731497989,
2.3293879986623174,
3.796649169906615
],
[
3.061121527033972,
8.053036844186638e-19,
4.572670050007929
],
[
1.2161413109296955,
8.053036844186638e-19,
2.918784237983624
],
[
3.8533538787359354,
2.3293879986623174,
4.164721109168757
],
[
0,
0,
0
],
[
2.6112453051169617,
2.3293879986623174,
1.298169564537686
],
[
4.0550010008998925,
1.1656257545306234,
5.80230270443909
],
[
2.426069922142003,
3.493150242794011,
4.992486504854457
],
[
2.7964206880919216,
1.1656257545306234,
2.9688837742209144
],
[
1.1674896093340315,
3.493150242794011,
2.159067574636281
]
] |
[
[
4.277262837963668,
0,
2.1264231379915537
],
[
0.9452277722702564,
4.658775997324635,
0.4699159910838183
],
[
0,
0,
5.365031149999999
]
] |
[
3,
3,
3,
3,
3,
79,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.805292
| 1.8762
| 0
| 12
| 12
|
[
"Au",
"Li",
"O"
] |
mp-1003766
|
mp-1003766
|
NaMn2O4
|
# generated using pymatgen
data_NaMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92408600
_cell_length_b 5.92164900
_cell_length_c 9.37088800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMn2O4
_chemical_formula_sum 'Na2 Mn4 O8'
_cell_volume 162.26077657
_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 0.36654800 0.94976400 1
Na Na1 1 0.50000000 0.63345200 0.44976400 1
Mn Mn2 1 0.00000000 0.78283800 0.12630400 1
Mn Mn3 1 0.50000000 0.88773400 0.85267600 1
Mn Mn4 1 0.50000000 0.11226600 0.35267600 1
Mn Mn5 1 0.00000000 0.21716200 0.62630400 1
O O6 1 0.50000000 0.58353700 0.16547500 1
O O7 1 0.00000000 0.10140600 0.81923500 1
O O8 1 0.00000000 0.89859400 0.31923500 1
O O9 1 0.50000000 0.41646300 0.66547500 1
O O10 1 0.50000000 0.99394000 0.08272000 1
O O11 1 0.00000000 0.69240100 0.91932300 1
O O12 1 0.50000000 0.00606000 0.58272000 1
O O13 1 0.00000000 0.30759900 0.41932300 1
|
# generated using pymatgen
data_NaMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92408600
_cell_length_b 5.92164900
_cell_length_c 9.37088800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMn2O4
_chemical_formula_sum 'Na2 Mn4 O8'
_cell_volume 162.26077657
_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 0.36654800 0.94976400 1.0
Na Na1 1 0.50000000 0.63345200 0.44976400 1.0
Mn Mn2 1 0.00000000 0.78283800 0.12630400 1.0
Mn Mn3 1 0.50000000 0.88773400 0.85267600 1.0
Mn Mn4 1 0.50000000 0.11226600 0.35267600 1.0
Mn Mn5 1 0.00000000 0.21716200 0.62630400 1.0
O O6 1 0.50000000 0.58353700 0.16547500 1.0
O O7 1 0.00000000 0.10140600 0.81923500 1.0
O O8 1 0.00000000 0.89859400 0.31923500 1.0
O O9 1 0.50000000 0.41646300 0.66547500 1.0
O O10 1 0.50000000 0.99394000 0.08272000 1.0
O O11 1 0.00000000 0.69240100 0.91932300 1.0
O O12 1 0.50000000 0.00606000 0.58272000 1.0
O O13 1 0.00000000 0.30759900 0.41932300 1.0
|
[
[
1.4620429999999998,
2.170568597652,
8.900132070432
],
[
1.4620429999999998,
3.751080402348,
4.214688070432
],
[
-2.83854259900672e-16,
4.635691859862001,
1.1835806379520004
],
[
1.4620429999999998,
5.256849153366001,
7.990331296288001
],
[
1.462043,
0.664799846634,
3.3048872962880003
],
[
-7.87421647755343e-17,
1.285957140138,
5.869024637952
],
[
1.4620429999999998,
3.455501292513,
1.5506476918000005
],
[
-3.6769453040715374e-17,
0.600490738494,
7.676959430680001
],
[
-3.258269716354909e-16,
5.3211582615060005,
2.9915154306800007
],
[
1.4620429999999998,
2.4661477074870004,
6.236091691800001
],
[
1.4620429999999995,
5.885763807060001,
0.7751598553600005
],
[
-2.5106212704222993e-16,
4.100155689249,
8.614872868824001
],
[
1.462043,
0.035885192940000005,
5.4606038553600005
],
[
-1.115342976339764e-16,
1.8214933107510003,
3.9294288688240004
]
] |
[
[
2.924086,
0,
1.7904862801657937e-16
],
[
-3.625964246762063e-16,
5.921649,
3.625964246762063e-16
],
[
0,
0,
9.370888
]
] |
[
11,
11,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.935135
| 0
| 0.045769
| 26
| 26
|
[
"Mn",
"Na",
"O"
] |
mp-1027292
|
mp-1027292
|
MoWSeS3
|
# generated using pymatgen
data_MoWSeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22018747
_cell_length_b 3.22018747
_cell_length_c 36.33764900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998909
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoWSeS3
_chemical_formula_sum 'Mo2 W2 Se2 S6'
_cell_volume 326.32460153
_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
Mo Mo0 1 0.00000000 0.00000000 0.09392300 1
Mo Mo1 1 0.00000000 0.00000000 0.46967100 1
W W2 1 0.33333300 0.66666700 0.28179800 1
W W3 1 0.33333300 0.66666700 0.65755300 1
Se Se4 1 0.33333300 0.66666700 0.42259100 1
Se Se5 1 0.33333300 0.66666700 0.51671300 1
S S6 1 0.00000000 0.00000000 0.32475400 1
S S7 1 0.00000000 0.00000000 0.70053400 1
S S8 1 0.33333300 0.66666700 0.05108600 1
S S9 1 0.33333300 0.66666700 0.13674900 1
S S10 1 0.00000000 0.00000000 0.23880800 1
S S11 1 0.00000000 0.00000000 0.61456800 1
|
# generated using pymatgen
data_MoWSeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22018747
_cell_length_b 3.22018747
_cell_length_c 36.33764900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoWSeS3
_chemical_formula_sum 'Mo2 W2 Se2 S6'
_cell_volume 326.32456584
_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
Mo Mo0 1 0.00000000 0.00000000 0.09392300 1.0
Mo Mo1 1 0.00000000 0.00000000 0.46967100 1.0
W W2 1 0.33333333 0.66666667 0.28179800 1.0
W W3 1 0.33333333 0.66666667 0.65755300 1.0
Se Se4 1 0.33333333 0.66666667 0.42259100 1.0
Se Se5 1 0.33333333 0.66666667 0.51671300 1.0
S S6 1 0.00000000 0.00000000 0.32475400 1.0
S S7 1 0.00000000 0.00000000 0.70053400 1.0
S S8 1 0.33333333 0.66666667 0.05108600 1.0
S S9 1 0.33333333 0.66666667 0.13674900 1.0
S S10 1 0.00000000 0.00000000 0.23880800 1.0
S S11 1 0.00000000 0.00000000 0.61456800 1.0
|
[
[
0,
0,
32.924707992973
],
[
0,
0,
19.270909056521003
],
[
1.6100940005118438,
0.9295880002249963,
26.097772187098002
],
[
1.6100940005118438,
0.9295880002249963,
12.443718887102994
],
[
1.6100940005118438,
0.9295880002249963,
20.981685571441
],
[
1.6100940005118438,
0.9295880002249963,
17.561513372263
],
[
0,
0,
24.536852136653998
],
[
0,
0,
10.881890395433995
],
[
1.6100940005118438,
0.9295880002249963,
34.481303863186
],
[
1.6100940005118438,
0.9295880002249963,
31.368511836899
],
[
0,
0,
27.659927717608
],
[
0,
0,
14.005692729367999
]
] |
[
[
3.2201880010236867,
0,
9.122050188769494e-16
],
[
-1.610094000511843,
2.788764000674989,
1.9717961388949568e-16
],
[
0,
0,
36.337649
]
] |
[
42,
42,
74,
74,
34,
34,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.112826
| 0.8477
| 0.034045
| 156
| 156
|
[
"Mo",
"S",
"Se",
"W"
] |
mp-556034
|
mp-556034
|
CO2
|
# generated using pymatgen
data_CO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91528400
_cell_length_b 5.41288700
_cell_length_c 7.23238500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CO2
_chemical_formula_sum 'C4 O8'
_cell_volume 192.42394475
_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
C C0 1 0.50000000 0.75000000 0.85999200 1
C C1 1 0.00000000 0.75000000 0.35999200 1
C C2 1 0.00000000 0.25000000 0.64000800 1
C C3 1 0.50000000 0.25000000 0.14000800 1
O O4 1 0.69476400 0.12404200 0.13915600 1
O O5 1 0.30523600 0.37595800 0.13915600 1
O O6 1 0.80523600 0.12404200 0.63915600 1
O O7 1 0.19476400 0.87595800 0.36084400 1
O O8 1 0.19476400 0.37595800 0.63915600 1
O O9 1 0.80523600 0.62404200 0.36084400 1
O O10 1 0.69476400 0.62404200 0.86084400 1
O O11 1 0.30523600 0.87595800 0.86084400 1
|
# generated using pymatgen
data_CO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91528400
_cell_length_b 5.41288700
_cell_length_c 7.23238500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CO2
_chemical_formula_sum 'C4 O8'
_cell_volume 192.42394475
_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
C C0 1 0.50000000 0.75000000 0.14000800 1.0
C C1 1 0.00000000 0.75000000 0.64000800 1.0
C C2 1 0.00000000 0.25000000 0.35999200 1.0
C C3 1 0.50000000 0.25000000 0.85999200 1.0
O O4 1 0.69476400 0.12404200 0.86084400 1.0
O O5 1 0.30523600 0.37595800 0.86084400 1.0
O O6 1 0.80523600 0.12404200 0.36084400 1.0
O O7 1 0.19476400 0.87595800 0.63915600 1.0
O O8 1 0.19476400 0.37595800 0.36084400 1.0
O O9 1 0.80523600 0.62404200 0.63915600 1.0
O O10 1 0.69476400 0.62404200 0.13915600 1.0
O O11 1 0.30523600 0.87595800 0.13915600 1.0
|
[
[
2.4576419999999994,
4.05966525,
6.2197932409200005
],
[
-2.48582802701112e-16,
4.05966525,
2.60360074092
],
[
-8.286093423370399e-17,
1.35322175,
4.628784259080001
],
[
2.457642,
1.35322175,
1.0125917590800002
],
[
3.414962372976,
0.6714253292539999,
1.0064297670600002
],
[
1.5003216270239998,
2.035018170746,
1.0064297670600002
],
[
3.9579636270239997,
0.6714253292539999,
4.62262226706
],
[
0.9573203729759996,
4.741461670745999,
2.60976273294
],
[
0.9573203729759998,
2.035018170746,
4.62262226706
],
[
3.9579636270239997,
3.3778688292539996,
2.60976273294
],
[
3.414962372976,
3.3778688292539996,
6.2259552329400005
],
[
1.5003216270239998,
4.741461670745999,
6.2259552329400005
]
] |
[
[
4.915284,
0,
3.0097434087500993e-16
],
[
-3.3144373693481596e-16,
5.412887,
3.3144373693481596e-16
],
[
0,
0,
7.232385
]
] |
[
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.754876
| 6.6883
| 0.015248
| 60
| 60
|
[
"C",
"O"
] |
mp-1222461
|
mp-1222461
|
LiBi3(IO2)2
|
# generated using pymatgen
data_LiBi3(IO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29663592
_cell_length_b 7.29663592
_cell_length_c 5.65091200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.41204659
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBi3(IO2)2
_chemical_formula_sum 'Li1 Bi3 I2 O4'
_cell_volume 214.91171354
_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 0.29649200 0.70350800 0.50000000 1
Bi Bi1 1 0.83771900 0.16228100 0.00000000 1
Bi Bi2 1 0.17120400 0.82879600 0.00000000 1
Bi Bi3 1 0.66865700 0.33134300 0.50000000 1
I I4 1 0.01014700 0.98985300 0.50000000 1
I I5 1 0.50284000 0.49716000 0.00000000 1
O O6 1 0.50679100 0.00032000 0.75285300 1
O O7 1 0.99968000 0.49320900 0.24714700 1
O O8 1 0.99968000 0.49320900 0.75285300 1
O O9 1 0.50679100 0.00032000 0.24714700 1
|
# generated using pymatgen
data_LiBi3(IO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65370600
_cell_length_b 13.45359400
_cell_length_c 5.65091200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBi3(IO2)2
_chemical_formula_sum 'Li2 Bi6 I4 O8'
_cell_volume 429.82342699
_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 0.50000000 0.20350800 0.50000000 1.0
Li Li1 1 0.00000000 0.70350800 0.50000000 1.0
Bi Bi2 1 0.00000000 0.16228100 0.00000000 1.0
Bi Bi3 1 0.50000000 0.32879600 0.00000000 1.0
Bi Bi4 1 0.00000000 0.33134300 0.50000000 1.0
Bi Bi5 1 0.50000000 0.66228100 0.00000000 1.0
Bi Bi6 1 0.00000000 0.82879600 0.00000000 1.0
Bi Bi7 1 0.50000000 0.83134300 0.50000000 1.0
I I8 1 0.50000000 0.48985300 0.50000000 1.0
I I9 1 0.00000000 0.49716000 0.00000000 1.0
I I10 1 0.00000000 0.98985300 0.50000000 1.0
I I11 1 0.50000000 0.99716000 0.00000000 1.0
O O12 1 0.24644450 0.24676450 0.24714700 1.0
O O13 1 0.75355550 0.24676450 0.75285300 1.0
O O14 1 0.75355550 0.24676450 0.24714700 1.0
O O15 1 0.24644450 0.24676450 0.75285300 1.0
O O16 1 0.74644450 0.74676450 0.24714700 1.0
O O17 1 0.25355550 0.74676450 0.75285300 1.0
O O18 1 0.25355550 0.74676450 0.24714700 1.0
O O19 1 0.74644450 0.74676450 0.75285300 1.0
|
[
[
2.8254560000000004,
3.6668057710682573,
1.428917923302035
],
[
1.3602092059236125e-16,
0.845836731543533,
2.0127583527762263
],
[
6.946814162056347e-16,
4.319828567462327,
2.982855035487859
],
[
2.8254560000000004,
1.7270172117489349,
4.10962090992743
],
[
2.825456000000001,
5.159285598613275,
4.980432213488246
],
[
5.650912,
2.5912841888710503,
6.166235989833861
],
[
1.3966059480640005,
2.5706908912802753,
2.5208004686948495
],
[
4.254306051936,
0.0016678955274740323,
3.6004005165548
],
[
1.3966059480639994,
0.0016678955274740323,
3.6004005165547994
],
[
4.254306051936,
2.5706908912802753,
2.52080046869485
]
] |
[
[
5.650912,
0,
3.460185646531684e-16
],
[
8.381814296951658e-16,
5.212173523354755,
-2.1903512715032174
],
[
0,
0,
7.29663592
]
] |
[
3,
83,
83,
83,
53,
53,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.579361
| 1.8668
| 0.001298
| 38
| 38
|
[
"Bi",
"I",
"Li",
"O"
] |
mp-13128
|
mp-13128
|
Cu2As2O7
|
# generated using pymatgen
data_Cu2As2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61573178
_cell_length_b 5.61573178
_cell_length_c 5.01974644
_cell_angle_alpha 74.97705638
_cell_angle_beta 74.97705638
_cell_angle_gamma 96.11335247
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2As2O7
_chemical_formula_sum 'Cu2 As2 O7'
_cell_volume 145.08654474
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.68582600 0.31417400 0.50000000 1
Cu Cu1 1 0.31417400 0.68582600 0.50000000 1
As As2 1 0.79855800 0.79855800 0.90541500 1
As As3 1 0.20144200 0.20144200 0.09458500 1
O O4 1 0.96541300 0.62810900 0.71665100 1
O O5 1 0.37189100 0.03458700 0.28334900 1
O O6 1 0.03458700 0.37189100 0.28334900 1
O O7 1 0.62810900 0.96541300 0.71665100 1
O O8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.60056600 0.60056600 0.23374000 1
O O10 1 0.39943400 0.39943400 0.76626000 1
|
# generated using pymatgen
data_Cu2As2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50705600
_cell_length_b 8.35403399
_cell_length_c 5.01974644
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.81788028
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2As2O7
_chemical_formula_sum 'Cu4 As4 O14'
_cell_volume 290.17308914
_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
Cu Cu0 1 0.50000000 0.81417400 0.50000000 1.0
Cu Cu1 1 0.50000000 0.18582600 0.50000000 1.0
Cu Cu2 1 0.00000000 0.31417400 0.50000000 1.0
Cu Cu3 1 0.00000000 0.68582600 0.50000000 1.0
As As4 1 0.20144200 0.00000000 0.90541500 1.0
As As5 1 0.79855800 0.00000000 0.09458500 1.0
As As6 1 0.70144200 0.50000000 0.90541500 1.0
As As7 1 0.29855800 0.50000000 0.09458500 1.0
O O8 1 0.20323900 0.83134800 0.71665100 1.0
O O9 1 0.79676100 0.83134800 0.28334900 1.0
O O10 1 0.79676100 0.16865200 0.28334900 1.0
O O11 1 0.20323900 0.16865200 0.71665100 1.0
O O12 1 0.00000000 0.00000000 0.00000000 1.0
O O13 1 0.39943400 0.00000000 0.23374000 1.0
O O14 1 0.60056600 0.00000000 0.76626000 1.0
O O15 1 0.70323900 0.33134800 0.71665100 1.0
O O16 1 0.29676100 0.33134800 0.28334900 1.0
O O17 1 0.29676100 0.66865200 0.28334900 1.0
O O18 1 0.70323900 0.66865200 0.71665100 1.0
O O19 1 0.50000000 0.50000000 0.00000000 1.0
O O20 1 0.89943400 0.50000000 0.23374000 1.0
O O21 1 0.10056600 0.50000000 0.76626000 1.0
|
[
[
1.900160187615015,
1.6742183590389417,
3.0129487843365212
],
[
1.2803764064195,
3.6547342565146734,
0.703583684800544
],
[
-0.8731463439251271,
4.255477742771264,
3.8838394437024197
],
[
4.053682937959643,
1.0734748727823515,
-0.1673069745653545
],
[
0.3262644046718024,
3.347163098402766,
4.67717989668447
],
[
3.416775683309662,
0.18431248411415285,
1.1352866331703713
],
[
2.8542721893627117,
1.9817895171508497,
-0.9606474275474053
],
[
-0.23623908927514764,
5.144640131439462,
2.5812458359666937
],
[
0,
0,
0
],
[
2.713436822162555,
3.2003877565125727,
2.0164307051840633
],
[
0.46709977187195895,
2.1285648590410426,
1.700101763953001
]
] |
[
[
4.848182082813036,
0,
-1.3011474988575744
],
[
-1.6676454887785213,
5.328952615553615,
-0.5980518120053613
],
[
0,
0,
5.61573178
]
] |
[
29,
29,
33,
33,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.349024
| 0
| 0.013669
| 12
| 12
|
[
"As",
"Cu",
"O"
] |
mp-1051
|
mp-1051
|
ErNi3
|
# generated using pymatgen
data_ErNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55003029
_cell_length_b 8.55003029
_cell_length_c 8.55003014
_cell_angle_alpha 33.51209629
_cell_angle_beta 33.51209629
_cell_angle_gamma 33.51209551
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErNi3
_chemical_formula_sum 'Er3 Ni9'
_cell_volume 169.69521196
_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
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Er Er1 1 0.86139100 0.86139100 0.86139100 1
Er Er2 1 0.13860900 0.13860900 0.13860900 1
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1
Ni Ni4 1 0.66688700 0.66688700 0.66688700 1
Ni Ni5 1 0.33311300 0.33311300 0.33311300 1
Ni Ni6 1 0.41694000 0.91929500 0.41694000 1
Ni Ni7 1 0.41694000 0.41694000 0.91929500 1
Ni Ni8 1 0.91929500 0.41694000 0.41694000 1
Ni Ni9 1 0.58306000 0.08070500 0.58306000 1
Ni Ni10 1 0.58306000 0.58306000 0.08070500 1
Ni Ni11 1 0.08070500 0.58306000 0.58306000 1
|
# generated using pymatgen
data_ErNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92990204
_cell_length_b 4.92990204
_cell_length_c 24.18709059
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErNi3
_chemical_formula_sum 'Er9 Ni27'
_cell_volume 509.08563367
_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
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.00000000 0.00000000 0.86139100 1.0
Er Er2 1 0.33333333 0.66666667 0.80527567 1.0
Er Er3 1 0.66666667 0.33333333 0.33333333 1.0
Er Er4 1 0.66666667 0.33333333 0.19472433 1.0
Er Er5 1 0.00000000 0.00000000 0.13860900 1.0
Er Er6 1 0.33333333 0.66666667 0.66666667 1.0
Er Er7 1 0.33333333 0.66666667 0.52805767 1.0
Er Er8 1 0.66666667 0.33333333 0.47194233 1.0
Ni Ni9 1 0.66666667 0.33333333 0.83333333 1.0
Ni Ni10 1 0.00000000 0.00000000 0.66688700 1.0
Ni Ni11 1 0.33333333 0.66666667 0.99977967 1.0
Ni Ni12 1 0.49921500 0.50078500 0.91772500 1.0
Ni Ni13 1 0.49921500 0.99843000 0.91772500 1.0
Ni Ni14 1 0.00157000 0.50078500 0.91772500 1.0
Ni Ni15 1 0.83411833 0.16588167 0.74894167 1.0
Ni Ni16 1 0.83411833 0.66823667 0.74894167 1.0
Ni Ni17 1 0.33176333 0.16588167 0.74894167 1.0
Ni Ni18 1 0.33333333 0.66666667 0.16666667 1.0
Ni Ni19 1 0.66666667 0.33333333 0.00022033 1.0
Ni Ni20 1 0.00000000 0.00000000 0.33311300 1.0
Ni Ni21 1 0.16588167 0.83411833 0.25105833 1.0
Ni Ni22 1 0.16588167 0.33176333 0.25105833 1.0
Ni Ni23 1 0.66823667 0.83411833 0.25105833 1.0
Ni Ni24 1 0.50078500 0.49921500 0.08227500 1.0
Ni Ni25 1 0.50078500 0.00157000 0.08227500 1.0
Ni Ni26 1 0.99843000 0.49921500 0.08227500 1.0
Ni Ni27 1 1.00000000 1.00000000 0.50000000 1.0
Ni Ni28 1 0.33333333 0.66666667 0.33355367 1.0
Ni Ni29 1 0.66666667 0.33333333 0.66644633 1.0
Ni Ni30 1 0.83254833 0.16745167 0.58439167 1.0
Ni Ni31 1 0.83254833 0.66509667 0.58439167 1.0
Ni Ni32 1 0.33490333 0.16745167 0.58439167 1.0
Ni Ni33 1 0.16745167 0.83254833 0.41560833 1.0
Ni Ni34 1 0.16745167 0.33490333 0.41560833 1.0
Ni Ni35 1 0.66509667 0.83254833 0.41560833 1.0
|
[
[
0,
0,
0
],
[
5.915098685220303,
3.6216512595366743,
6.003884769989871
],
[
0.9518162061824434,
0.5827707271530804,
5.388700477927546
],
[
3.433457445701374,
2.102210993344878,
5.6962926239587075
],
[
4.579456271182904,
2.8038743654375713,
10.44004161833118
],
[
2.2874586202198435,
1.4005476212521848,
0.952543629586235
],
[
5.23450000327889,
1.752991703130427,
4.009522001619516
],
[
2.8630914948214614,
1.752991703130427,
3.2955361160005894
],
[
3.94131201663466,
3.865104110253959,
4.009522001619516
],
[
1.6324148881238572,
2.451430283559329,
7.383063246297901
],
[
4.003823396581286,
2.4514302835593287,
8.09704913191683
],
[
2.925602874768088,
0.3393178764357965,
7.383063246297901
]
] |
[
[
4.720583070652086,
0,
1.4212775539587073
],
[
2.146331820750661,
4.204421986689756,
1.4212775539587073
],
[
0,
0,
8.55003014
]
] |
[
68,
68,
68,
28,
28,
28,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.436456
| 0
| 0
| 166
| 166
|
[
"Er",
"Ni"
] |
mp-977345
|
mp-977345
|
Ho2Co3Si5
|
# generated using pymatgen
data_Ho2Co3Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88929483
_cell_length_b 7.88929483
_cell_length_c 7.88929483
_cell_angle_alpha 139.02230257
_cell_angle_beta 105.43476483
_cell_angle_gamma 88.79062892
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2Co3Si5
_chemical_formula_sum 'Ho4 Co6 Si10'
_cell_volume 297.56744098
_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 0.59797500 0.86513400 0.73284100 1
Ho Ho1 1 0.13229400 0.36513400 0.76715900 1
Ho Ho2 1 0.86770600 0.63486600 0.23284100 1
Ho Ho3 1 0.40202500 0.13486600 0.26715900 1
Co Co4 1 0.00000000 0.25000000 0.25000000 1
Co Co5 1 0.00000000 0.75000000 0.75000000 1
Co Co6 1 0.25304600 0.86189200 0.39115500 1
Co Co7 1 0.52926300 0.63810800 0.89115500 1
Co Co8 1 0.47073700 0.36189200 0.10884500 1
Co Co9 1 0.74695400 0.13810800 0.60884500 1
Si Si10 1 0.77421800 0.02421800 0.25000000 1
Si Si11 1 0.22578200 0.97578200 0.75000000 1
Si Si12 1 0.77421800 0.52421800 0.75000000 1
Si Si13 1 0.94181300 0.10089000 0.84092300 1
Si Si14 1 0.05818700 0.89911000 0.15907700 1
Si Si15 1 0.50000000 0.25000000 0.75000000 1
Si Si16 1 0.50000000 0.75000000 0.25000000 1
Si Si17 1 0.74003300 0.39911000 0.34092300 1
Si Si18 1 0.25996700 0.60089000 0.65907700 1
Si Si19 1 0.22578200 0.47578200 0.25000000 1
|
# generated using pymatgen
data_Ho2Co3Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52290200
_cell_length_b 9.55783400
_cell_length_c 11.27427400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2Co3Si5
_chemical_formula_sum 'Ho8 Co12 Si20'
_cell_volume 595.13488251
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.23284100 0.36513400 1.0
Ho Ho1 1 0.00000000 0.76715900 0.36513400 1.0
Ho Ho2 1 0.00000000 0.23284100 0.63486600 1.0
Ho Ho3 1 0.50000000 0.76715900 0.63486600 1.0
Ho Ho4 1 0.00000000 0.73284100 0.86513400 1.0
Ho Ho5 1 0.50000000 0.26715900 0.86513400 1.0
Ho Ho6 1 0.50000000 0.73284100 0.13486600 1.0
Ho Ho7 1 0.00000000 0.26715900 0.13486600 1.0
Co Co8 1 0.25000000 0.00000000 0.00000000 1.0
Co Co9 1 0.75000000 0.00000000 0.00000000 1.0
Co Co10 1 0.50000000 0.89115450 0.36189150 1.0
Co Co11 1 0.00000000 0.89115450 0.63810850 1.0
Co Co12 1 0.00000000 0.10884550 0.36189150 1.0
Co Co13 1 0.50000000 0.10884550 0.63810850 1.0
Co Co14 1 0.75000000 0.50000000 0.50000000 1.0
Co Co15 1 0.25000000 0.50000000 0.50000000 1.0
Co Co16 1 0.00000000 0.39115450 0.86189150 1.0
Co Co17 1 0.50000000 0.39115450 0.13810850 1.0
Co Co18 1 0.50000000 0.60884550 0.86189150 1.0
Co Co19 1 0.00000000 0.60884550 0.13810850 1.0
Si Si20 1 0.25000000 0.00000000 0.77421800 1.0
Si Si21 1 0.75000000 0.00000000 0.22578200 1.0
Si Si22 1 0.75000000 0.00000000 0.77421800 1.0
Si Si23 1 0.50000000 0.34092300 0.60089000 1.0
Si Si24 1 0.50000000 0.65907700 0.39911000 1.0
Si Si25 1 0.75000000 0.00000000 0.50000000 1.0
Si Si26 1 0.25000000 0.00000000 0.50000000 1.0
Si Si27 1 0.00000000 0.34092300 0.39911000 1.0
Si Si28 1 0.00000000 0.65907700 0.60089000 1.0
Si Si29 1 0.25000000 0.00000000 0.22578200 1.0
Si Si30 1 0.75000000 0.50000000 0.27421800 1.0
Si Si31 1 0.25000000 0.50000000 0.72578200 1.0
Si Si32 1 0.25000000 0.50000000 0.27421800 1.0
Si Si33 1 0.00000000 0.84092300 0.10089000 1.0
Si Si34 1 0.00000000 0.15907700 0.89911000 1.0
Si Si35 1 0.25000000 0.50000000 0.00000000 1.0
Si Si36 1 0.75000000 0.50000000 0.00000000 1.0
Si Si37 1 0.50000000 0.84092300 0.89911000 1.0
Si Si38 1 0.50000000 0.15907700 0.10089000 1.0
Si Si39 1 0.75000000 0.50000000 0.72578200 1.0
|
[
[
6.352963360606,
6.326066733447898,
6.666025317709671
],
[
2.758763730004512,
2.9309858956011547,
8.395568596263459
],
[
4.578130913649111,
4.359570402144395,
3.526545571589038
],
[
0.9839312830476233,
0.9644895642976515,
5.256088850142827
],
[
3.8801437878219387,
2.1002994002747883e-16,
9.339160462741756
],
[
1.2933812626073125,
4.783246301308793e-16,
8.372583373978513
],
[
5.604006160258229,
3.858621697813703,
8.670383599332173
],
[
3.848701908335956,
1.8448533994756187,
5.478658096040044
],
[
3.488192735317667,
5.445702898269931,
6.443456071812455
],
[
1.7328884833953946,
3.431934599931846,
3.251730568520326
],
[
3.2005048683833075,
1.646076382017585,
3.2687215811703667
],
[
4.136389775270316,
5.644479915727964,
8.653392586682132
],
[
0.6137423431686808,
1.6460763820175857,
2.3021444924071264
],
[
2.1229218325204195,
5.395252248689532,
2.2079118311102564
],
[
5.213972811133204,
1.8953040490560178,
9.714202336742241
],
[
4.961828584434125,
3.645278148872775,
6.44434562830787
],
[
2.3750660592194985,
3.645278148872775,
5.477768539544629
],
[
4.102295189580245,
6.866340698448629,
4.799989416780187
],
[
3.234599454073379,
0.42421559929692054,
7.1221247510723105
],
[
6.7231523004849425,
5.644479915727964,
9.619969675445374
]
] |
[
[
5.173525050429252,
0,
1.933154177526482
],
[
2.1633695932243717,
7.29055629774555,
2.099665160729123
],
[
0,
0,
7.889294829596894
]
] |
[
67,
67,
67,
67,
27,
27,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.735156
| 0
| 0
| 72
| 72
|
[
"Co",
"Ho",
"Si"
] |
mp-973824
|
mp-973824
|
LiHg3
|
# generated using pymatgen
data_LiHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06926124
_cell_length_b 5.06926124
_cell_length_c 5.06926124
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHg3
_chemical_formula_sum 'Li1 Hg3'
_cell_volume 92.11259578
_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
Hg Hg1 1 0.25000000 0.25000000 0.25000000 1
Hg Hg2 1 0.75000000 0.75000000 0.75000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LiHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16901800
_cell_length_b 7.16901800
_cell_length_c 7.16901800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHg3
_chemical_formula_sum 'Li4 Hg12'
_cell_volume 368.45038263
_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
Hg Hg4 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg5 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg6 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg7 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg8 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg9 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg10 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg11 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg12 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg13 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.25000000 1.0
Hg Hg15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.390109012259805,
3.104275852717083,
7.603891860000001
],
[
1.4633696707532686,
1.034758617572361,
2.53463062
],
[
2.9267393415065373,
2.069517235144722,
5.06926124
]
] |
[
[
4.390109012259805,
0,
2.53463062
],
[
1.4633696707532693,
4.139034470289444,
2.5346306199999997
],
[
0,
0,
5.069261240000001
]
] |
[
3,
80,
80,
80
] |
[
1,
1,
1
] | -0.172419
| 0
| 0.014483
| 225
| 225
|
[
"Li",
"Hg"
] |
mp-1205351
|
mp-1205351
|
La4Se3N2
|
# generated using pymatgen
data_La4Se3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48848971
_cell_length_b 8.48848971
_cell_length_c 6.64582944
_cell_angle_alpha 89.94204909
_cell_angle_beta 89.94204909
_cell_angle_gamma 75.51374320
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Se3N2
_chemical_formula_sum 'La8 Se6 N4'
_cell_volume 463.63712860
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.80823700 0.44457400 0.02952300 1
La La1 1 0.55542600 0.19176300 0.47047700 1
La La2 1 0.19176300 0.55542600 0.97047700 1
La La3 1 0.44457400 0.80823700 0.52952300 1
La La4 1 0.24293500 0.08600100 0.07299700 1
La La5 1 0.91399900 0.75706500 0.42700300 1
La La6 1 0.75706500 0.91399900 0.92700300 1
La La7 1 0.08600100 0.24293500 0.57299700 1
Se Se8 1 0.90252800 0.09747200 0.25000000 1
Se Se9 1 0.09747200 0.90252800 0.75000000 1
Se Se10 1 0.48502400 0.74623100 0.03431500 1
Se Se11 1 0.25376900 0.51497600 0.46568500 1
Se Se12 1 0.51497600 0.25376900 0.96568500 1
Se Se13 1 0.74623100 0.48502400 0.53431400 1
N N14 1 0.91913200 0.67006200 0.08564700 1
N N15 1 0.32993800 0.08086800 0.41435300 1
N N16 1 0.08086800 0.32993800 0.91435300 1
N N17 1 0.67006200 0.91913200 0.58564700 1
|
# generated using pymatgen
data_La4Se3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.42227400
_cell_length_b 10.39521000
_cell_length_c 6.64582944
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.07329842
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4Se3N2
_chemical_formula_sum 'La16 Se12 N8'
_cell_volume 927.27425728
_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 0.37359450 0.81816850 0.02952300 1.0
La La1 1 0.62640550 0.81816850 0.47047700 1.0
La La2 1 0.62640550 0.18183150 0.97047700 1.0
La La3 1 0.37359450 0.18183150 0.52952300 1.0
La La4 1 0.83553200 0.92153300 0.07299700 1.0
La La5 1 0.16446800 0.92153300 0.42700300 1.0
La La6 1 0.16446800 0.07846700 0.92700300 1.0
La La7 1 0.83553200 0.07846700 0.57299700 1.0
La La8 1 0.87359450 0.31816850 0.02952300 1.0
La La9 1 0.12640550 0.31816850 0.47047700 1.0
La La10 1 0.12640550 0.68183150 0.97047700 1.0
La La11 1 0.87359450 0.68183150 0.52952300 1.0
La La12 1 0.33553200 0.42153300 0.07299700 1.0
La La13 1 0.66446800 0.42153300 0.42700300 1.0
La La14 1 0.66446800 0.57846700 0.92700300 1.0
La La15 1 0.33553200 0.57846700 0.57299700 1.0
Se Se16 1 0.50000000 0.59747200 0.25000000 1.0
Se Se17 1 0.50000000 0.40252800 0.75000000 1.0
Se Se18 1 0.38437250 0.13060350 0.03431500 1.0
Se Se19 1 0.61562750 0.13060350 0.46568500 1.0
Se Se20 1 0.61562750 0.86939650 0.96568500 1.0
Se Se21 1 0.38437250 0.86939650 0.53431500 1.0
Se Se22 1 0.00000000 0.09747200 0.25000000 1.0
Se Se23 1 0.00000000 0.90252800 0.75000000 1.0
Se Se24 1 0.88437250 0.63060350 0.03431500 1.0
Se Se25 1 0.11562750 0.63060350 0.46568500 1.0
Se Se26 1 0.11562750 0.36939650 0.96568500 1.0
Se Se27 1 0.88437250 0.36939650 0.53431500 1.0
N N28 1 0.20540300 0.87546500 0.08564700 1.0
N N29 1 0.79459700 0.87546500 0.41435300 1.0
N N30 1 0.79459700 0.12453500 0.91435300 1.0
N N31 1 0.20540300 0.12453500 0.58564700 1.0
N N32 1 0.70540300 0.37546500 0.08564700 1.0
N N33 1 0.29459700 0.37546500 0.41435300 1.0
N N34 1 0.29459700 0.62453500 0.91435300 1.0
N N35 1 0.70540300 0.62453500 0.58564700 1.0
|
[
[
6.453197092720547,
4.564834298935893,
2.813680302865671
],
[
3.5243210874546436,
6.642591415002268,
5.493512873888693
],
[
0.19906684292156135,
3.6537840209409103,
7.804908022166685
],
[
3.1279428481874656,
1.5760269048745357,
5.125075451143662
],
[
6.166584906745714,
7.5118089257490785,
8.37333387686248
],
[
3.8096023738380294,
1.9965900415392714,
1.2497127272624575
],
[
0.4856790288963941,
0.7068093941277249,
2.2452544481698764
],
[
2.84266156180408,
6.2220282783375325,
9.368875597769897
],
[
4.990179910977186,
7.417533155001772,
2.7488384463956996
],
[
1.662084024664924,
0.8010851648750318,
7.869749878636655
],
[
6.41940825824753,
2.085630552416817,
4.9167068420691
],
[
3.554087074491123,
3.986227131979927,
7.367854440568087
],
[
0.232855677394579,
6.132987767459987,
5.701881482963255
],
[
3.0981835069770263,
4.2323911878968765,
3.2507338911860852
],
[
6.078755083951072,
2.711634491223512,
1.3931759939408315
],
[
3.8980253585246047,
7.553995093585007,
7.643414566841299
],
[
0.5735088516910366,
5.50698382865329,
9.225412331091524
],
[
2.754238577117504,
0.6646232262917968,
2.9751737581910547
]
] |
[
[
6.645826040661493,
0,
0.006721817930759176
],
[
0.006437894980615849,
8.218618319876803,
2.1233767971015975
],
[
0,
0,
8.488489709999998
]
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
34,
34,
34,
34,
34,
34,
7,
7,
7,
7
] |
[
1,
1,
1
] | -2.107069
| 1.6668
| 0
| 15
| 15
|
[
"La",
"N",
"Se"
] |
mp-756678
|
mp-756678
|
Li2Mn3VO8
|
# generated using pymatgen
data_Li2Mn3VO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94515334
_cell_length_b 5.94515334
_cell_length_c 5.94515320
_cell_angle_alpha 60.07287725
_cell_angle_beta 60.07287725
_cell_angle_gamma 60.07288884
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mn3VO8
_chemical_formula_sum 'Li2 Mn3 V1 O8'
_cell_volume 148.83013614
_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 0.87859800 0.87859800 0.87859800 1
Li Li1 1 0.12140200 0.12140200 0.12140200 1
Mn Mn2 1 0.00000000 0.50000000 0.50000000 1
Mn Mn3 1 0.50000000 0.00000000 0.50000000 1
Mn Mn4 1 0.50000000 0.50000000 0.00000000 1
V V5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.73946200 0.73946200 0.73946200 1
O O7 1 0.74202200 0.74202200 0.29210200 1
O O8 1 0.74202200 0.29210200 0.74202200 1
O O9 1 0.29210200 0.74202200 0.74202200 1
O O10 1 0.70789800 0.25797800 0.25797800 1
O O11 1 0.25797800 0.70789800 0.25797800 1
O O12 1 0.25797800 0.25797800 0.70789800 1
O O13 1 0.26053800 0.26053800 0.26053800 1
|
# generated using pymatgen
data_Li2Mn3VO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95170144
_cell_length_b 5.95170144
_cell_length_c 14.55456580
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mn3VO8
_chemical_formula_sum 'Li6 Mn9 V3 O24'
_cell_volume 446.49043571
_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 0.54526467 1.0
Li Li1 1 0.33333333 0.66666667 0.78806867 1.0
Li Li2 1 0.00000000 0.00000000 0.87859800 1.0
Li Li3 1 0.00000000 0.00000000 0.12140200 1.0
Li Li4 1 0.66666667 0.33333333 0.21193133 1.0
Li Li5 1 0.66666667 0.33333333 0.45473533 1.0
Mn Mn6 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn7 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn8 1 0.16666667 0.33333333 0.33333333 1.0
Mn Mn9 1 0.66666667 0.83333333 0.33333333 1.0
Mn Mn10 1 0.16666667 0.83333333 0.33333333 1.0
Mn Mn11 1 0.83333333 0.66666667 0.66666667 1.0
Mn Mn12 1 0.33333333 0.16666667 0.66666667 1.0
Mn Mn13 1 0.83333333 0.16666667 0.66666667 1.0
Mn Mn14 1 0.50000000 0.00000000 0.00000000 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
O O18 1 0.33333333 0.66666667 0.40612867 1.0
O O19 1 0.48330667 0.96661333 0.25871533 1.0
O O20 1 0.48330667 0.51669333 0.25871533 1.0
O O21 1 0.03338667 0.51669333 0.25871533 1.0
O O22 1 0.63328000 0.81664000 0.07461800 1.0
O O23 1 0.18336000 0.81664000 0.07461800 1.0
O O24 1 0.18336000 0.36672000 0.07461800 1.0
O O25 1 0.33333333 0.66666667 0.92720467 1.0
O O26 1 0.00000000 0.00000000 0.73946200 1.0
O O27 1 0.14997333 0.29994667 0.59204867 1.0
O O28 1 0.14997333 0.85002667 0.59204867 1.0
O O29 1 0.70005333 0.85002667 0.59204867 1.0
O O30 1 0.29994667 0.14997333 0.40795133 1.0
O O31 1 0.85002667 0.14997333 0.40795133 1.0
O O32 1 0.85002667 0.70005333 0.40795133 1.0
O O33 1 0.00000000 0.00000000 0.26053800 1.0
O O34 1 0.66666667 0.33333333 0.07279533 1.0
O O35 1 0.81664000 0.63328000 0.92538200 1.0
O O36 1 0.81664000 0.18336000 0.92538200 1.0
O O37 1 0.36672000 0.18336000 0.92538200 1.0
O O38 1 0.96661333 0.48330667 0.74128467 1.0
O O39 1 0.51669333 0.48330667 0.74128467 1.0
O O40 1 0.51669333 0.03338667 0.74128467 1.0
O O41 1 0.66666667 0.33333333 0.59387133 1.0
|
[
[
0.8337137902885584,
0.589849909614364,
1.441916331525386
],
[
6.033667227228105,
4.268800768417007,
10.43528776334443
],
[
4.291165708129572,
4.858650678031371,
7.4216147711523615
],
[
0.8574751993712404,
2.4293253390156857,
4.4555893237174535
],
[
3.4336905087583314,
2.4293253390156857,
8.911178647434907
],
[
3.4336905087583314,
2.4293253390156857,
5.938602047434907
],
[
1.7892137155417565,
1.2658631303529377,
3.0944630004691915
],
[
1.7716332201369138,
1.2534249846171774,
5.738900685730325
],
[
4.089814804135794,
1.2534249846171774,
4.398531527296239
],
[
2.5432237035391307,
3.4394290976770514,
4.398531527296239
],
[
4.324157313977532,
1.41922158035432,
7.478672567573577
],
[
2.7775662133808687,
3.605225693414194,
7.478672567573576
],
[
5.095747797379748,
3.605225693414194,
6.13830340913949
],
[
5.078167301974907,
3.592787547678434,
8.782741094400624
]
] |
[
[
5.152430618774182,
0,
2.9660254474349075
],
[
1.7149503987424808,
4.858650678031371,
2.9660254474349075
],
[
0,
0,
5.9451532
]
] |
[
3,
3,
25,
25,
25,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.15563
| 0
| 0.072554
| 166
| 166
|
[
"Li",
"Mn",
"O",
"V"
] |
mp-1224514
|
mp-1224514
|
GeTe5Pb4
|
# generated using pymatgen
data_GeTe5Pb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.71994828
_cell_length_b 18.71994828
_cell_length_c 18.71994825
_cell_angle_alpha 14.05477450
_cell_angle_beta 14.05477450
_cell_angle_gamma 14.05477487
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeTe5Pb4
_chemical_formula_sum 'Ge1 Te5 Pb4'
_cell_volume 336.73691866
_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
Ge Ge0 1 0.00000000 0.00000000 0.00000000 1
Te Te1 1 0.69481400 0.69481400 0.69481400 1
Te Te2 1 0.50000000 0.50000000 0.50000000 1
Te Te3 1 0.09773800 0.09773800 0.09773800 1
Te Te4 1 0.30518600 0.30518600 0.30518600 1
Te Te5 1 0.90226200 0.90226200 0.90226200 1
Pb Pb6 1 0.60354800 0.60354800 0.60354800 1
Pb Pb7 1 0.20109100 0.20109100 0.20109100 1
Pb Pb8 1 0.79890900 0.79890900 0.79890900 1
Pb Pb9 1 0.39645200 0.39645200 0.39645200 1
|
# generated using pymatgen
data_GeTe5Pb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58053794
_cell_length_b 4.58053794
_cell_length_c 55.59662028
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeTe5Pb4
_chemical_formula_sum 'Ge3 Te15 Pb12'
_cell_volume 1010.21076436
_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
Ge Ge0 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge1 1 0.66666667 0.33333333 0.33333333 1.0
Ge Ge2 1 0.33333333 0.66666667 0.66666667 1.0
Te Te3 1 0.66666667 0.33333333 0.02814733 1.0
Te Te4 1 0.33333333 0.66666667 0.16666667 1.0
Te Te5 1 0.00000000 0.00000000 0.09773800 1.0
Te Te6 1 0.00000000 0.00000000 0.30518600 1.0
Te Te7 1 0.66666667 0.33333333 0.23559533 1.0
Te Te8 1 0.33333333 0.66666667 0.36148067 1.0
Te Te9 1 1.00000000 1.00000000 0.50000000 1.0
Te Te10 1 0.66666667 0.33333333 0.43107133 1.0
Te Te11 1 0.66666667 0.33333333 0.63851933 1.0
Te Te12 1 0.33333333 0.66666667 0.56892867 1.0
Te Te13 1 0.00000000 0.00000000 0.69481400 1.0
Te Te14 1 0.66666667 0.33333333 0.83333333 1.0
Te Te15 1 0.33333333 0.66666667 0.76440467 1.0
Te Te16 1 0.33333333 0.66666667 0.97185267 1.0
Te Te17 1 0.00000000 0.00000000 0.90226200 1.0
Pb Pb18 1 0.33333333 0.66666667 0.27021467 1.0
Pb Pb19 1 0.00000000 0.00000000 0.20109100 1.0
Pb Pb20 1 0.66666667 0.33333333 0.13224233 1.0
Pb Pb21 1 0.33333333 0.66666667 0.06311867 1.0
Pb Pb22 1 0.00000000 0.00000000 0.60354800 1.0
Pb Pb23 1 0.66666667 0.33333333 0.53442433 1.0
Pb Pb24 1 0.33333333 0.66666667 0.46557567 1.0
Pb Pb25 1 0.00000000 0.00000000 0.39645200 1.0
Pb Pb26 1 0.66666667 0.33333333 0.93688133 1.0
Pb Pb27 1 0.33333333 0.66666667 0.86775767 1.0
Pb Pb28 1 0.00000000 0.00000000 0.79890900 1.0
Pb Pb29 1 0.66666667 0.33333333 0.72978533 1.0
|
[
[
0,
0,
0
],
[
4.714070851429453,
2.7492421951807833,
17.917946211394817
],
[
3.3923257529565123,
1.978401554358996,
9.920374341116347
],
[
0.6631182688849272,
0.3867300222398791,
13.340542136470058
],
[
2.0705806544835723,
1.2075609135372092,
1.9228024708378646
],
[
6.121533237028097,
3.570073086478113,
6.500206545762639
],
[
4.094862847090794,
2.388120602660527,
4.221191380100178
],
[
1.364332355975556,
0.7956774939352097,
7.652091789095856
],
[
5.420319149937468,
3.1611256147827818,
12.188656893136834
],
[
2.6897886588222306,
1.5686825060574656,
15.619557302132511
]
] |
[
[
4.5461278920579415,
0,
0.5604002161163458
],
[
2.238523613855083,
3.9568031087179922,
0.5604002161163459
],
[
0,
0,
18.71994825
]
] |
[
32,
52,
52,
52,
52,
52,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.535562
| 0.6537
| 0.018479
| 166
| 166
|
[
"Ge",
"Pb",
"Te"
] |
mp-1206219
|
mp-1206219
|
Sm2CdRh2
|
# generated using pymatgen
data_Sm2CdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57998600
_cell_length_b 7.57998600
_cell_length_c 3.86683300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2CdRh2
_chemical_formula_sum 'Sm4 Cd2 Rh4'
_cell_volume 222.17348289
_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 0.66683600 0.16683600 0.50000000 1
Sm Sm1 1 0.33316400 0.83316400 0.50000000 1
Sm Sm2 1 0.16683600 0.33316400 0.50000000 1
Sm Sm3 1 0.83316400 0.66683600 0.50000000 1
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1
Cd Cd5 1 0.50000000 0.50000000 0.00000000 1
Rh Rh6 1 0.13385900 0.63385900 0.00000000 1
Rh Rh7 1 0.86614100 0.36614100 0.00000000 1
Rh Rh8 1 0.63385900 0.86614100 0.00000000 1
Rh Rh9 1 0.36614100 0.13385900 0.00000000 1
|
# generated using pymatgen
data_Sm2CdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57998600
_cell_length_b 7.57998600
_cell_length_c 3.86683300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2CdRh2
_chemical_formula_sum 'Sm4 Cd2 Rh4'
_cell_volume 222.17348289
_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 0.16683600 0.66683600 0.50000000 1.0
Sm Sm1 1 0.83316400 0.33316400 0.50000000 1.0
Sm Sm2 1 0.33316400 0.16683600 0.50000000 1.0
Sm Sm3 1 0.66683600 0.83316400 0.50000000 1.0
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd5 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh6 1 0.63385900 0.13385900 0.00000000 1.0
Rh Rh7 1 0.36614100 0.86614100 0.00000000 1.0
Rh Rh8 1 0.86614100 0.63385900 0.00000000 1.0
Rh Rh9 1 0.13385900 0.36614100 0.00000000 1.0
|
[
[
1.9334165000000003,
5.054607544296,
1.2646145442960004
],
[
1.9334164999999999,
2.525378455704,
6.315371455704
],
[
1.9334165,
1.2646145442960002,
2.525378455704
],
[
1.9334164999999996,
6.315371455703999,
5.054607544296
],
[
0,
0,
0
],
[
-2.320701398120437e-16,
3.789993,
3.7899930000000004
],
[
-6.212935369020072e-17,
1.014649345974,
4.804642345974
],
[
-4.020109259338867e-16,
6.565336654026,
2.7753436540260004
],
[
-2.9419949350224445e-16,
4.804642345974,
6.565336654026
],
[
-1.69940786121843e-16,
2.775343654026,
1.0146493459740002
]
] |
[
[
3.866833,
0,
2.3677523281436787e-16
],
[
-4.641402796240875e-16,
7.579986,
4.641402796240875e-16
],
[
0,
0,
7.579986
]
] |
[
62,
62,
62,
62,
48,
48,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.634904
| 0
| 0
| 127
| 127
|
[
"Cd",
"Rh",
"Sm"
] |
mp-1222944
|
mp-1222944
|
LaNd3Cr4O12
|
# generated using pymatgen
data_LaNd3Cr4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84440800
_cell_length_b 5.50444100
_cell_length_c 5.60588673
_cell_angle_alpha 89.97072807
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNd3Cr4O12
_chemical_formula_sum 'La1 Nd3 Cr4 O12'
_cell_volume 242.05700576
_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 0.49161600 0.54035800 1
Nd Nd1 1 0.50000000 0.01089200 0.04760800 1
Nd Nd2 1 0.00000000 0.51129700 0.45052200 1
Nd Nd3 1 0.00000000 0.98971700 0.95216400 1
Cr Cr4 1 0.24879300 0.00029600 0.50049000 1
Cr Cr5 1 0.75083200 0.49953800 0.99899300 1
Cr Cr6 1 0.75120700 0.00029600 0.50049000 1
Cr Cr7 1 0.24916800 0.49953800 0.99899300 1
O O8 1 0.50000000 0.58770200 0.98127700 1
O O9 1 0.50000000 0.92018400 0.47563200 1
O O10 1 0.00000000 0.41263100 0.02385900 1
O O11 1 0.00000000 0.08832500 0.52479800 1
O O12 1 0.29409700 0.20337000 0.79561000 1
O O13 1 0.70662600 0.29162100 0.29093300 1
O O14 1 0.79682200 0.79228600 0.20833700 1
O O15 1 0.20208100 0.70670700 0.70752800 1
O O16 1 0.20317800 0.79228600 0.20833700 1
O O17 1 0.79791900 0.70670700 0.70752800 1
O O18 1 0.70590300 0.20337000 0.79561000 1
O O19 1 0.29337400 0.29162100 0.29093300 1
|
# generated using pymatgen
data_LaNd3Cr4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50444100
_cell_length_b 7.84440800
_cell_length_c 5.60588673
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.02927193
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNd3Cr4O12
_chemical_formula_sum 'La1 Nd3 Cr4 O12'
_cell_volume 242.05700569
_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 0.50838400 0.50000000 0.54035800 1.0
Nd Nd1 1 0.98910800 0.50000000 0.04760800 1.0
Nd Nd2 1 0.48870300 0.00000000 0.45052200 1.0
Nd Nd3 1 0.01028300 0.00000000 0.95216400 1.0
Cr Cr4 1 0.99970400 0.75120700 0.50049000 1.0
Cr Cr5 1 0.50046200 0.24916800 0.99899300 1.0
Cr Cr6 1 0.99970400 0.24879300 0.50049000 1.0
Cr Cr7 1 0.50046200 0.75083200 0.99899300 1.0
O O8 1 0.41229800 0.50000000 0.98127700 1.0
O O9 1 0.07981600 0.50000000 0.47563200 1.0
O O10 1 0.58736900 0.00000000 0.02385900 1.0
O O11 1 0.91167500 0.00000000 0.52479800 1.0
O O12 1 0.79663000 0.70590300 0.79561000 1.0
O O13 1 0.70837900 0.29337400 0.29093300 1.0
O O14 1 0.20771400 0.20317800 0.20833700 1.0
O O15 1 0.29329300 0.79791900 0.70752800 1.0
O O16 1 0.20771400 0.79682200 0.20833700 1.0
O O17 1 0.29329300 0.20208100 0.70752800 1.0
O O18 1 0.79663000 0.29409700 0.79561000 1.0
O O19 1 0.70837900 0.70662600 0.29093300 1.0
|
[
[
2.707618852008408,
3.0291853463251868,
3.9222040000000002
],
[
0.0600907206875601,
0.26688502061198216,
3.922204
],
[
2.8156944650186904,
2.525574971772631,
3.2697943835507137e-16
],
[
5.450565830964202,
5.337722835783637,
6.604252214006292e-16
],
[
0.0030627179334263978,
2.8056898833408455,
1.9516337995440003
],
[
2.752538564284704,
5.600240871202864,
5.889832547456001
],
[
0.0030627179334263978,
2.8056898833408455,
5.892774200456
],
[
2.752538564284704,
5.600240871202864,
1.9545754525440007
],
[
3.237781361983379,
5.500926994855152,
3.9222040000000002
],
[
5.066460747227568,
2.6663387691925373,
3.9222040000000002
],
[
2.2713713264487843,
0.1337508340359033,
1.4726707469947758e-16
],
[
0.4876827728362442,
2.9419577601900317,
7.844408
],
[
1.1217167932694954,
4.460098959189614,
2.307016859576
],
[
1.6060438209947558,
1.6309372311734545,
5.543062647408
],
[
4.361688219309579,
1.167913471249339,
6.2505968713760005
],
[
3.8920533460319082,
3.966321308678259,
1.5852058130480007
],
[
4.361688219309579,
1.167913471249339,
1.5938111286240004
],
[
3.8920533460319082,
3.966321308678259,
6.259202186952001
],
[
1.1217167932694954,
4.460098959189614,
5.537391140424
],
[
1.6060438209947558,
1.6309372311734545,
2.3013453525920005
]
] |
[
[
5.504441,
0,
3.370498025872728e-16
],
[
0.002864000074779512,
5.605885998403256,
3.4326156201385613e-16
],
[
0,
0,
7.844408
]
] |
[
57,
60,
60,
60,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.152678
| 0
| 0.00286
| 6
| 6
|
[
"Cr",
"La",
"Nd",
"O"
] |
mp-7817
|
mp-7817
|
YB12
|
# generated using pymatgen
data_YB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30370674
_cell_length_b 5.30370674
_cell_length_c 5.30370674
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YB12
_chemical_formula_sum 'Y1 B12'
_cell_volume 105.49296748
_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
B B1 1 0.50000000 0.16234000 0.50000000 1
B B2 1 0.50000000 0.83766000 0.50000000 1
B B3 1 0.83766000 0.50000000 0.50000000 1
B B4 1 0.50000000 0.83766000 0.16234000 1
B B5 1 0.16234000 0.50000000 0.83766000 1
B B6 1 0.83766000 0.50000000 0.16234000 1
B B7 1 0.50000000 0.50000000 0.83766000 1
B B8 1 0.16234000 0.83766000 0.50000000 1
B B9 1 0.50000000 0.16234000 0.83766000 1
B B10 1 0.50000000 0.50000000 0.16234000 1
B B11 1 0.83766000 0.16234000 0.50000000 1
B B12 1 0.16234000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_YB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50057400
_cell_length_b 7.50057400
_cell_length_c 7.50057400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YB12
_chemical_formula_sum 'Y4 B48'
_cell_volume 421.97187035
_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
B B4 1 0.83117000 0.33117000 0.00000000 1.0
B B5 1 0.66883000 0.16883000 0.00000000 1.0
B B6 1 0.66883000 0.00000000 0.16883000 1.0
B B7 1 0.66883000 0.00000000 0.83117000 1.0
B B8 1 0.83117000 0.66883000 0.00000000 1.0
B B9 1 0.66883000 0.83117000 0.00000000 1.0
B B10 1 0.00000000 0.66883000 0.16883000 1.0
B B11 1 0.00000000 0.66883000 0.83117000 1.0
B B12 1 0.83117000 0.50000000 0.16883000 1.0
B B13 1 0.00000000 0.33117000 0.83117000 1.0
B B14 1 0.00000000 0.33117000 0.16883000 1.0
B B15 1 0.83117000 0.50000000 0.83117000 1.0
B B16 1 0.83117000 0.83117000 0.50000000 1.0
B B17 1 0.66883000 0.66883000 0.50000000 1.0
B B18 1 0.66883000 0.50000000 0.66883000 1.0
B B19 1 0.66883000 0.50000000 0.33117000 1.0
B B20 1 0.83117000 0.16883000 0.50000000 1.0
B B21 1 0.66883000 0.33117000 0.50000000 1.0
B B22 1 0.00000000 0.16883000 0.66883000 1.0
B B23 1 0.00000000 0.16883000 0.33117000 1.0
B B24 1 0.83117000 0.00000000 0.66883000 1.0
B B25 1 0.00000000 0.83117000 0.33117000 1.0
B B26 1 0.00000000 0.83117000 0.66883000 1.0
B B27 1 0.83117000 0.00000000 0.33117000 1.0
B B28 1 0.33117000 0.33117000 0.50000000 1.0
B B29 1 0.16883000 0.16883000 0.50000000 1.0
B B30 1 0.16883000 0.00000000 0.66883000 1.0
B B31 1 0.16883000 0.00000000 0.33117000 1.0
B B32 1 0.33117000 0.66883000 0.50000000 1.0
B B33 1 0.16883000 0.83117000 0.50000000 1.0
B B34 1 0.50000000 0.66883000 0.66883000 1.0
B B35 1 0.50000000 0.66883000 0.33117000 1.0
B B36 1 0.33117000 0.50000000 0.66883000 1.0
B B37 1 0.50000000 0.33117000 0.33117000 1.0
B B38 1 0.50000000 0.33117000 0.66883000 1.0
B B39 1 0.33117000 0.50000000 0.33117000 1.0
B B40 1 0.33117000 0.83117000 0.00000000 1.0
B B41 1 0.16883000 0.66883000 0.00000000 1.0
B B42 1 0.16883000 0.50000000 0.16883000 1.0
B B43 1 0.16883000 0.50000000 0.83117000 1.0
B B44 1 0.33117000 0.16883000 0.00000000 1.0
B B45 1 0.16883000 0.33117000 0.00000000 1.0
B B46 1 0.50000000 0.16883000 0.16883000 1.0
B B47 1 0.50000000 0.16883000 0.83117000 1.0
B B48 1 0.33117000 0.00000000 0.16883000 1.0
B B49 1 0.50000000 0.83117000 0.83117000 1.0
B B50 1 0.50000000 0.83117000 0.16883000 1.0
B B51 1 0.33117000 0.00000000 0.83117000 1.0
|
[
[
0,
0,
0
],
[
1.5111752506447838,
2.1652292097266677,
4.4082819310858
],
[
4.613017777438879,
2.1652292097266677,
6.199131548914199
],
[
4.613017777438879,
2.165229209726667,
4.408281931085799
],
[
3.5790702685075133,
3.627451799639281,
6.199131548914199
],
[
2.545122759576149,
0.7030066198140547,
6.199131548914199
],
[
3.5790702685075133,
3.627451799639281,
4.408281931085799
],
[
4.0960440229731985,
0.7030066198140547,
5.303706739999998
],
[
3.062096514041832,
2.165229209726667,
7.094556357828399
],
[
2.54512275957615,
0.7030066198140551,
4.4082819310858
],
[
2.0281490051104663,
3.627451799639281,
5.303706739999999
],
[
3.062096514041832,
2.165229209726668,
3.5128571221716
],
[
1.5111752506447838,
2.1652292097266677,
6.199131548914199
]
] |
[
[
4.593144771062749,
0,
2.6518533699999995
],
[
1.531048257020915,
4.330458419453335,
2.65185337
],
[
0,
0,
5.303706739999999
]
] |
[
39,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.243918
| 0
| 0
| 225
| 225
|
[
"B",
"Y"
] |
mp-1227463
|
mp-1227463
|
BiSbTe2
|
# generated using pymatgen
data_BiSbTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37655765
_cell_length_b 4.37655765
_cell_length_c 25.18001000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999464
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiSbTe2
_chemical_formula_sum 'Bi3 Sb3 Te6'
_cell_volume 417.68786661
_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
Bi Bi0 1 0.33333300 0.66666700 0.87324300 1
Bi Bi1 1 0.33333300 0.66666700 0.12603400 1
Bi Bi2 1 0.66666700 0.33333300 0.46833800 1
Sb Sb3 1 0.00000000 0.00000000 0.53313200 1
Sb Sb4 1 0.33333300 0.66666700 0.70796300 1
Sb Sb5 1 0.33333300 0.66666700 0.29109400 1
Te Te6 1 0.66666700 0.33333300 0.21186900 1
Te Te7 1 0.00000000 0.00000000 0.78905400 1
Te Te8 1 0.66666700 0.33333300 0.94329500 1
Te Te9 1 0.00000000 0.00000000 0.05649300 1
Te Te10 1 0.66666700 0.33333300 0.64101700 1
Te Te11 1 0.00000000 0.00000000 0.35847000 1
|
# generated using pymatgen
data_BiSbTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37655765
_cell_length_b 4.37655765
_cell_length_c 25.18001000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiSbTe2
_chemical_formula_sum 'Bi3 Sb3 Te6'
_cell_volume 417.68784489
_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
Bi Bi0 1 0.33333333 0.66666667 0.87324300 1.0
Bi Bi1 1 0.33333333 0.66666667 0.12603400 1.0
Bi Bi2 1 0.66666667 0.33333333 0.46833800 1.0
Sb Sb3 1 0.00000000 0.00000000 0.53313200 1.0
Sb Sb4 1 0.33333333 0.66666667 0.70796300 1.0
Sb Sb5 1 0.33333333 0.66666667 0.29109400 1.0
Te Te6 1 0.66666667 0.33333333 0.21186900 1.0
Te Te7 1 0.00000000 0.00000000 0.78905400 1.0
Te Te8 1 0.66666667 0.33333333 0.94329500 1.0
Te Te9 1 0.00000000 0.00000000 0.05649300 1.0
Te Te10 1 0.66666667 0.33333333 0.64101700 1.0
Te Te11 1 0.00000000 0.00000000 0.35847000 1.0
|
[
[
2.188279002286407,
1.2634033345569209,
3.191742527570001
],
[
2.188279002286407,
1.2634033345569209,
22.006472619660002
],
[
2.49915496043941e-16,
2.526806669113841,
13.387254476620003
],
[
0,
0,
11.755740908679998
],
[
2.188279002286407,
1.2634033345569209,
7.3534945803700005
],
[
2.188279002286407,
1.2634033345569209,
17.85026016906
],
[
2.49915496043941e-16,
2.526806669113841,
19.84514646131
],
[
0,
0,
5.311622389459999
],
[
2.49915496043941e-16,
2.526806669113841,
1.4278324670500007
],
[
0,
0,
23.757515695069998
],
[
2.49915496043941e-16,
2.526806669113841,
9.039195529830002
],
[
0,
0,
16.1537318153
]
] |
[
[
4.376558004572815,
0,
1.2397779806359954e-15
],
[
-2.188279002286408,
3.7902100036707624,
2.679868658678181e-16
],
[
0,
0,
25.18001
]
] |
[
83,
83,
83,
51,
51,
51,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.336404
| 0.4797
| 0.050862
| 156
| 156
|
[
"Bi",
"Sb",
"Te"
] |
mp-2332
|
mp-2332
|
Ho2C3
|
# generated using pymatgen
data_Ho2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09219726
_cell_length_b 7.09219726
_cell_length_c 7.09219726
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2C3
_chemical_formula_sum 'Ho8 C12'
_cell_volume 274.61264387
_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 0.10089800 0.10089800 0.10089800 1
Ho Ho1 1 0.50000000 0.00000000 0.89910200 1
Ho Ho2 1 0.89910200 0.50000000 0.00000000 1
Ho Ho3 1 0.00000000 0.89910200 0.50000000 1
Ho Ho4 1 0.39910200 0.50000000 0.00000000 1
Ho Ho5 1 0.00000000 0.39910200 0.50000000 1
Ho Ho6 1 0.50000000 0.00000000 0.39910200 1
Ho Ho7 1 0.60089800 0.60089800 0.60089800 1
C C8 1 0.54313600 0.29313600 0.25000000 1
C C9 1 0.25000000 0.70686400 0.45686400 1
C C10 1 0.75000000 0.79313600 0.04313600 1
C C11 1 0.04313600 0.75000000 0.79313600 1
C C12 1 0.45686400 0.25000000 0.70686400 1
C C13 1 0.70686400 0.45686400 0.25000000 1
C C14 1 0.20686400 0.75000000 0.95686400 1
C C15 1 0.75000000 0.95686400 0.20686400 1
C C16 1 0.29313600 0.25000000 0.54313600 1
C C17 1 0.25000000 0.54313600 0.29313600 1
C C18 1 0.95686400 0.20686400 0.75000000 1
C C19 1 0.79313600 0.04313600 0.75000000 1
|
# generated using pymatgen
data_Ho2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18936399
_cell_length_b 8.18936399
_cell_length_c 8.18936399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2C3
_chemical_formula_sum 'Ho16 C24'
_cell_volume 549.22528671
_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
Ho Ho0 1 0.05044900 0.05044900 0.05044900 1.0
Ho Ho1 1 0.69955100 0.80044900 0.19955100 1.0
Ho Ho2 1 0.19955100 0.69955100 0.80044900 1.0
Ho Ho3 1 0.80044900 0.19955100 0.69955100 1.0
Ho Ho4 1 0.94955100 0.44955100 0.05044900 1.0
Ho Ho5 1 0.05044900 0.94955100 0.44955100 1.0
Ho Ho6 1 0.44955100 0.05044900 0.94955100 1.0
Ho Ho7 1 0.30044900 0.30044900 0.30044900 1.0
Ho Ho8 1 0.55044900 0.55044900 0.55044900 1.0
Ho Ho9 1 0.19955100 0.30044900 0.69955100 1.0
Ho Ho10 1 0.69955100 0.19955100 0.30044900 1.0
Ho Ho11 1 0.30044900 0.69955100 0.19955100 1.0
Ho Ho12 1 0.44955100 0.94955100 0.55044900 1.0
Ho Ho13 1 0.55044900 0.44955100 0.94955100 1.0
Ho Ho14 1 0.94955100 0.55044900 0.44955100 1.0
Ho Ho15 1 0.80044900 0.80044900 0.80044900 1.0
C C16 1 0.25000000 0.29313600 0.00000000 1.0
C C17 1 0.00000000 0.25000000 0.45686400 1.0
C C18 1 0.00000000 0.75000000 0.04313600 1.0
C C19 1 0.04313600 0.00000000 0.75000000 1.0
C C20 1 0.45686400 0.00000000 0.25000000 1.0
C C21 1 0.25000000 0.45686400 0.00000000 1.0
C C22 1 0.20686400 0.00000000 0.75000000 1.0
C C23 1 0.00000000 0.75000000 0.20686400 1.0
C C24 1 0.29313600 0.00000000 0.25000000 1.0
C C25 1 0.00000000 0.25000000 0.29313600 1.0
C C26 1 0.75000000 0.20686400 0.00000000 1.0
C C27 1 0.75000000 0.04313600 0.00000000 1.0
C C28 1 0.75000000 0.79313600 0.50000000 1.0
C C29 1 0.50000000 0.75000000 0.95686400 1.0
C C30 1 0.50000000 0.25000000 0.54313600 1.0
C C31 1 0.54313600 0.50000000 0.25000000 1.0
C C32 1 0.95686400 0.50000000 0.75000000 1.0
C C33 1 0.75000000 0.95686400 0.50000000 1.0
C C34 1 0.70686400 0.50000000 0.25000000 1.0
C C35 1 0.50000000 0.25000000 0.70686400 1.0
C C36 1 0.79313600 0.50000000 0.75000000 1.0
C C37 1 0.50000000 0.75000000 0.79313600 1.0
C C38 1 0.25000000 0.70686400 0.50000000 1.0
C C39 1 0.25000000 0.54313600 0.50000000 1.0
|
[
[
2.6686305253263907,
5.790754813894521,
-4.48960200070516
],
[
0.3373316630139441,
0.5842755792123296,
3.7846281363269485
],
[
5.014940777031418,
2.89537740694726,
2.8305101100744054
],
[
2.008978588691084,
2.3111018277349307,
1.420562382731577
],
[
-1.6716469256771396,
2.8953774069472606,
1.6484772344558916
],
[
0.3373316630139438,
5.206479234682192,
0.23852950632694814
],
[
2.008978588691083,
3.4796529861595897,
-2.1255362472684234
],
[
2.6686305253263916,
9.340431181576155e-17,
-0.9435033707051601
],
[
4.870724453459401,
0.24978999965215384,
0.2039526799080648
],
[
2.795903035659746,
1.447688703473631,
3.7500513102333026
],
[
3.8906846670488124,
4.3430661104208905,
0.9780801953852101
],
[
-1.8158632492491573,
5.5409648142423675,
-0.9780801957104485
],
[
0.14421632357201788,
3.1451674065994144,
3.34214594930582
],
[
4.3233336377648675,
1.1978987038214761,
0.9780801953173919
],
[
-2.3632540649436913,
4.592856110073044,
-0.203952680301122
],
[
2.7959030356597454,
4.3430661104208905,
0.20395268023330174
],
[
0.6916071392665516,
4.093276110768737,
2.568018433896494
],
[
3.8906846670488124,
1.4476887034736294,
4.524178825385212
],
[
0.1442163235720182,
2.645587407295106,
-0.20395268069417932
],
[
0.6916071392665516,
1.697478703125784,
-0.9780801961035063
]
] |
[
[
6.686587702708558,
0,
-2.3640657543814867
],
[
-3.3432938513542796,
5.790754813894521,
-2.364065752809257
],
[
0,
0,
7.09219726
]
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.267572
| 0
| 0.048867
| 220
| 220
|
[
"C",
"Ho"
] |
mp-1113746
|
mp-1113746
|
Rb2CeAgI6
|
# generated using pymatgen
data_Rb2CeAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71245923
_cell_length_b 8.71245923
_cell_length_c 8.71245923
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CeAgI6
_chemical_formula_sum 'Rb2 Ce1 Ag1 I6'
_cell_volume 467.63529052
_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 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.75342100 0.24657900 0.24657900 1
I I5 1 0.24657900 0.24657900 0.75342100 1
I I6 1 0.24657900 0.75342100 0.75342100 1
I I7 1 0.24657900 0.75342100 0.24657900 1
I I8 1 0.75342100 0.24657900 0.75342100 1
I I9 1 0.75342100 0.75342100 0.24657900 1
|
# generated using pymatgen
data_Rb2CeAgI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.32127800
_cell_length_b 12.32127800
_cell_length_c 12.32127800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CeAgI6
_chemical_formula_sum 'Rb8 Ce4 Ag4 I24'
_cell_volume 1870.54116423
_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 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Ce Ce8 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce9 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce10 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce11 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.24657900 0.00000000 1.0
I I17 1 0.74657900 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.75342100 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.74657900 1.0
I I20 1 0.00000000 0.50000000 0.25342100 1.0
I I21 1 0.75342100 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.74657900 0.50000000 1.0
I I23 1 0.74657900 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.25342100 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.24657900 1.0
I I26 1 0.00000000 0.00000000 0.75342100 1.0
I I27 1 0.75342100 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.24657900 0.50000000 1.0
I I29 1 0.24657900 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.75342100 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.24657900 1.0
I I32 1 0.50000000 0.50000000 0.75342100 1.0
I I33 1 0.25342100 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.74657900 0.00000000 1.0
I I35 1 0.24657900 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.25342100 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.74657900 1.0
I I38 1 0.50000000 0.00000000 0.25342100 1.0
I I39 1 0.25342100 0.50000000 0.00000000 1.0
|
[
[
2.515070340872069,
1.7784232931917998,
4.356229615
],
[
7.54521102261621,
5.3352698795754065,
13.068688845000004
],
[
5.03014068174414,
3.5568465863836036,
8.712459230000002
],
[
0,
0,
0
],
[
3.7553974000358585,
5.359605823919442,
6.5045390994741705
],
[
2.4806541183275757,
1.7540873488477648,
8.71245923
],
[
6.304883963452422,
1.7540873488477633,
10.920379360525832
],
[
3.755397400035858,
5.359605823919441,
10.920379360525832
],
[
6.304883963452422,
1.754087348847764,
6.5045390994741705
],
[
7.579627245160704,
5.359605823919441,
8.712459230000002
]
] |
[
[
7.5452110226162095,
0,
4.356229615000001
],
[
2.5150703408720703,
7.113693172767209,
4.356229615000001
],
[
0,
0,
8.71245923
]
] |
[
37,
37,
58,
47,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.404751
| 0.2547
| 0.055951
| 225
| 225
|
[
"Ag",
"Ce",
"I",
"Rb"
] |
mp-12364
|
mp-12364
|
BaCu2SnSe4
|
# generated using pymatgen
data_BaCu2SnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65600503
_cell_length_b 6.65600503
_cell_length_c 11.21363200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.15926875
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCu2SnSe4
_chemical_formula_sum 'Ba2 Cu4 Sn2 Se8'
_cell_volume 437.99026321
_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 0.63234700 0.63234700 0.50000000 1
Ba Ba1 1 0.63234700 0.63234700 0.00000000 1
Cu Cu2 1 0.00795800 0.44941400 0.12965000 1
Cu Cu3 1 0.00795800 0.44941400 0.37035000 1
Cu Cu4 1 0.44941400 0.00795800 0.62965000 1
Cu Cu5 1 0.44941400 0.00795800 0.87035000 1
Sn Sn6 1 0.37908800 0.08140200 0.25000000 1
Sn Sn7 1 0.08140200 0.37908800 0.75000000 1
Se Se8 1 0.44065700 0.31660000 0.75000000 1
Se Se9 1 0.96890600 0.74351900 0.25000000 1
Se Se10 1 0.31660000 0.44065700 0.25000000 1
Se Se11 1 0.74351900 0.96890600 0.75000000 1
Se Se12 1 0.13251300 0.64231200 0.93149300 1
Se Se13 1 0.64231200 0.13251300 0.06850700 1
Se Se14 1 0.13251300 0.64231200 0.56850700 1
Se Se15 1 0.64231200 0.13251300 0.43149300 1
|
# generated using pymatgen
data_BaCu2SnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84032600
_cell_length_b 11.42013800
_cell_length_c 11.21363200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCu2SnSe4
_chemical_formula_sum 'Ba4 Cu8 Sn4 Se16'
_cell_volume 875.98052695
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.63234700 0.00000000 0.50000000 1.0
Ba Ba1 1 0.63234700 0.00000000 0.00000000 1.0
Ba Ba2 1 0.13234700 0.50000000 0.50000000 1.0
Ba Ba3 1 0.13234700 0.50000000 0.00000000 1.0
Cu Cu4 1 0.22868600 0.77927200 0.12965000 1.0
Cu Cu5 1 0.22868600 0.77927200 0.37035000 1.0
Cu Cu6 1 0.22868600 0.22072800 0.62965000 1.0
Cu Cu7 1 0.22868600 0.22072800 0.87035000 1.0
Cu Cu8 1 0.72868600 0.27927200 0.12965000 1.0
Cu Cu9 1 0.72868600 0.27927200 0.37035000 1.0
Cu Cu10 1 0.72868600 0.72072800 0.62965000 1.0
Cu Cu11 1 0.72868600 0.72072800 0.87035000 1.0
Sn Sn12 1 0.23024500 0.14884300 0.25000000 1.0
Sn Sn13 1 0.23024500 0.85115700 0.75000000 1.0
Sn Sn14 1 0.73024500 0.64884300 0.25000000 1.0
Sn Sn15 1 0.73024500 0.35115700 0.75000000 1.0
Se Se16 1 0.37862850 0.06202850 0.75000000 1.0
Se Se17 1 0.85621250 0.11269350 0.25000000 1.0
Se Se18 1 0.37862850 0.93797150 0.25000000 1.0
Se Se19 1 0.85621250 0.88730650 0.75000000 1.0
Se Se20 1 0.38741250 0.74510050 0.93149300 1.0
Se Se21 1 0.38741250 0.25489950 0.06850700 1.0
Se Se22 1 0.38741250 0.74510050 0.56850700 1.0
Se Se23 1 0.38741250 0.25489950 0.43149300 1.0
Se Se24 1 0.87862850 0.56202850 0.75000000 1.0
Se Se25 1 0.35621250 0.61269350 0.25000000 1.0
Se Se26 1 0.87862850 0.43797150 0.25000000 1.0
Se Se27 1 0.35621250 0.38730650 0.75000000 1.0
Se Se28 1 0.88741250 0.24510050 0.93149300 1.0
Se Se29 1 0.88741250 0.75489950 0.06850700 1.0
Se Se30 1 0.88741250 0.24510050 0.56850700 1.0
Se Se31 1 0.88741250 0.75489950 0.43149300 1.0
|
[
[
2.22262106310735,
3.7107353164160646,
5.606816000000001
],
[
2.22262106310735,
3.7107353164160646,
11.213632
],
[
2.96630473682628,
0.04669909345349761,
9.7597846112
],
[
2.96630473682628,
0.04669909345349761,
7.060663388800001
],
[
-1.3586990379370076,
2.637248854650705,
4.1529686111999995
],
[
-1.3586990379370076,
2.637248854650705,
1.4538473888000008
],
[
-0.6489523386744677,
2.224562193905456,
8.410224000000001
],
[
2.2675174197933843,
0.4776827852854532,
2.803408
],
[
0.7231305366450708,
2.585861073628805,
2.8034080000000006
],
[
1.9054070862198376,
5.6857290577600965,
8.410224000000001
],
[
1.9385336420186734,
1.8578704432492386,
8.410224000000001
],
[
4.113553822887984,
4.363114258036104,
2.803408000000001
],
[
3.858991423297572,
0.7776120847955978,
0.7682122874240002
],
[
-1.1355779094797598,
3.7692118766402563,
10.445419712576001
],
[
3.858991423297572,
0.7776120847955978,
4.838603712576001
],
[
-1.1355779094797598,
3.7692118766402563,
6.3750282874240005
]
] |
[
[
6.65600503,
0,
4.0756276275490917e-16
],
[
-3.1411293950917143,
5.868194703882623,
4.0756276275490917e-16
],
[
0,
0,
11.213632
]
] |
[
56,
56,
29,
29,
29,
29,
50,
50,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.97561
| 0.459
| 0
| 40
| 40
|
[
"Ba",
"Cu",
"Se",
"Sn"
] |
mp-675964
|
mp-675964
|
Li5GeAs3
|
# generated using pymatgen
data_Li5GeAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39085072
_cell_length_b 7.39085072
_cell_length_c 8.69264832
_cell_angle_alpha 73.09307315
_cell_angle_beta 73.09307315
_cell_angle_gamma 48.55889974
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5GeAs3
_chemical_formula_sum 'Li10 Ge2 As6'
_cell_volume 337.35102616
_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 0.42009500 0.91395500 0.41847100 1
Li Li1 1 0.08675900 0.58145200 0.08206100 1
Li Li2 1 0.42362600 0.91617500 0.91003400 1
Li Li3 1 0.75379600 0.24581900 0.74581800 1
Li Li4 1 0.24432600 0.75064500 0.75679500 1
Li Li5 1 0.58145200 0.08675900 0.58206100 1
Li Li6 1 0.91617500 0.42362600 0.41003400 1
Li Li7 1 0.75064500 0.24432600 0.25679500 1
Li Li8 1 0.24581900 0.75379600 0.24581800 1
Li Li9 1 0.91395500 0.42009500 0.91847100 1
Ge Ge10 1 0.07015000 0.59583300 0.58784700 1
Ge Ge11 1 0.59583300 0.07015000 0.08784700 1
As As12 1 0.97690000 0.01278900 0.00545400 1
As As13 1 0.68929700 0.65540900 0.65914500 1
As As14 1 0.01278900 0.97690000 0.50545400 1
As As15 1 0.33513300 0.33327600 0.33031500 1
As As16 1 0.65540900 0.68929700 0.15914500 1
As As17 1 0.33327600 0.33513300 0.83031500 1
|
# generated using pymatgen
data_Li5GeAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.47427199
_cell_length_b 6.07805000
_cell_length_c 8.69264832
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.60465889
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5GeAs3
_chemical_formula_sum 'Li20 Ge4 As12'
_cell_volume 674.70205156
_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 0.66702500 0.24693000 0.58152900 1.0
Li Li1 1 0.83410550 0.74734650 0.91793900 1.0
Li Li2 1 0.66990050 0.24627450 0.08996600 1.0
Li Li3 1 0.99980750 0.24601150 0.25418200 1.0
Li Li4 1 0.99748550 0.75315950 0.24320500 1.0
Li Li5 1 0.83410550 0.25265350 0.41793900 1.0
Li Li6 1 0.66990050 0.75372550 0.58996600 1.0
Li Li7 1 0.99748550 0.24684050 0.74320500 1.0
Li Li8 1 0.99980750 0.75398850 0.75418200 1.0
Li Li9 1 0.66702500 0.75307000 0.08152900 1.0
Li Li10 1 0.16702500 0.74693000 0.58152900 1.0
Li Li11 1 0.33410550 0.24734650 0.91793900 1.0
Li Li12 1 0.16990050 0.74627450 0.08996600 1.0
Li Li13 1 0.49980750 0.74601150 0.25418200 1.0
Li Li14 1 0.49748550 0.25315950 0.24320500 1.0
Li Li15 1 0.33410550 0.75265350 0.41793900 1.0
Li Li16 1 0.16990050 0.25372550 0.58996600 1.0
Li Li17 1 0.49748550 0.74684050 0.74320500 1.0
Li Li18 1 0.49980750 0.25398850 0.75418200 1.0
Li Li19 1 0.16702500 0.25307000 0.08152900 1.0
Ge Ge20 1 0.83299150 0.76284150 0.41215300 1.0
Ge Ge21 1 0.83299150 0.23715850 0.91215300 1.0
Ge Ge22 1 0.33299150 0.26284150 0.41215300 1.0
Ge Ge23 1 0.33299150 0.73715850 0.91215300 1.0
As As24 1 0.99484450 0.01794450 0.99454600 1.0
As As25 1 0.67235300 0.98305600 0.34085500 1.0
As As26 1 0.99484450 0.98205550 0.49454600 1.0
As As27 1 0.83420450 0.49907150 0.66968500 1.0
As As28 1 0.67235300 0.01694400 0.84085500 1.0
As As29 1 0.83420450 0.50092850 0.16968500 1.0
As As30 1 0.49484450 0.51794450 0.99454600 1.0
As As31 1 0.17235300 0.48305600 0.34085500 1.0
As As32 1 0.49484450 0.48205550 0.49454600 1.0
As As33 1 0.33420450 0.99907150 0.66968500 1.0
As As34 1 0.17235300 0.51694400 0.84085500 1.0
As As35 1 0.33420450 0.00092850 0.16968500 1.0
|
[
[
1.5008528854419938,
4.252137312349436,
2.2062340058277723
],
[
4.542409391122887,
2.1184959632511555,
0.00018297738957086417
],
[
1.496868723669803,
4.215416775247068,
6.491579442121844
],
[
1.4952701965209287,
0.002458251918695613,
6.482306069021463
],
[
4.577741095747981,
0.032110516621076717,
6.567743495783977
],
[
1.53564060459247,
2.1184959632511546,
4.346507137389571
],
[
-1.4968687236698013,
4.215416775247068,
2.1452552821218425
],
[
1.5003088999673764,
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2.2214193357839775
],
[
4.582779799194428,
0.002458251918694904,
2.1359819090214627
],
[
-1.500852885441993,
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6.552558165827771
],
[
4.636588775806497,
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4.392013956441364
],
[
1.441461219908861,
2.1327218990299897,
0.045689796441362784
],
[
0.10906756814811341,
0.06583645593158084,
0.02524732880218084
],
[
-0.10298647912739989,
4.18409800729591,
4.321232362777258
],
[
5.968982427567243,
0.06583645593158013,
4.371571488802182
],
[
3.033381528436658,
2.1172317194072554,
2.1585932729279187
],
[
0.10298647912740166,
4.184098007295908,
-0.025091797222741463
],
[
3.0446684672787003,
2.1172317194072554,
6.504917432927918
]
] |
[
[
6.078049995715357,
0,
3.7217322361551983e-16
],
[
-3.0390249978576773,
6.38506991868674,
-2.1493914397341367
],
[
0,
0,
8.69264832
]
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.516932
| 0
| 0.019511
| 9
| 9
|
[
"As",
"Ge",
"Li"
] |
mp-28400
|
mp-28400
|
P3Ru
|
# generated using pymatgen
data_P3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92415000
_cell_length_b 5.97685959
_cell_length_c 8.14607547
_cell_angle_alpha 68.67570504
_cell_angle_beta 70.24705620
_cell_angle_gamma 72.60187684
_symmetry_Int_Tables_number 1
_chemical_formula_structural P3Ru
_chemical_formula_sum 'P12 Ru4'
_cell_volume 247.72339171
_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
P P0 1 0.82955500 0.08230900 0.31871400 1
P P1 1 0.17044500 0.91769100 0.68128600 1
P P2 1 0.19300800 0.52860900 0.44775700 1
P P3 1 0.80699200 0.47139100 0.55224300 1
P P4 1 0.33980800 0.21743200 0.65763800 1
P P5 1 0.66019200 0.78256800 0.34236200 1
P P6 1 0.67808300 0.66366300 0.76557100 1
P P7 1 0.32191700 0.33633700 0.23442900 1
P P8 1 0.68208000 0.05278000 0.94105400 1
P P9 1 0.31792000 0.94722000 0.05894600 1
P P10 1 0.15236000 0.31708700 0.91472800 1
P P11 1 0.84764000 0.68291300 0.08527200 1
Ru Ru12 1 0.27688800 0.63393900 0.95597600 1
Ru Ru13 1 0.72311200 0.36606100 0.04402400 1
Ru Ru14 1 0.22764400 0.93054600 0.37196200 1
Ru Ru15 1 0.77235600 0.06945400 0.62803800 1
|
# generated using pymatgen
data_P3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92415000
_cell_length_b 5.97685959
_cell_length_c 8.14607547
_cell_angle_alpha 68.67570504
_cell_angle_beta 70.24705620
_cell_angle_gamma 72.60187684
_symmetry_Int_Tables_number 1
_chemical_formula_structural P3Ru
_chemical_formula_sum 'P12 Ru4'
_cell_volume 247.72339193
_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
P P0 1 0.82955500 0.08230900 0.31871400 1.0
P P1 1 0.17044500 0.91769100 0.68128600 1.0
P P2 1 0.19300800 0.52860900 0.44775700 1.0
P P3 1 0.80699200 0.47139100 0.55224300 1.0
P P4 1 0.33980800 0.21743200 0.65763800 1.0
P P5 1 0.66019200 0.78256800 0.34236200 1.0
P P6 1 0.67808300 0.66366300 0.76557100 1.0
P P7 1 0.32191700 0.33633700 0.23442900 1.0
P P8 1 0.68208000 0.05278000 0.94105400 1.0
P P9 1 0.31792000 0.94722000 0.05894600 1.0
P P10 1 0.15236000 0.31708700 0.91472800 1.0
P P11 1 0.84764000 0.68291300 0.08527200 1.0
Ru Ru12 1 0.27688800 0.63393900 0.95597600 1.0
Ru Ru13 1 0.72311200 0.36606100 0.04402400 1.0
Ru Ru14 1 0.22764400 0.93054600 0.37196200 1.0
Ru Ru15 1 0.77235600 0.06945400 0.62803800 1.0
|
[
[
4.717291507908181,
0.4489283461806409,
4.436062183695171
],
[
1.9766647055020516,
5.005254625069659,
7.885631717814396
],
[
1.6673203005920776,
2.8831302062496498,
5.182806310868599
],
[
5.026635912818154,
2.5710527650006503,
7.1388875906409694
],
[
2.137795633428721,
1.1859139118048951,
6.510097664256345
],
[
4.55616057998151,
4.268269059445405,
5.811596237253222
],
[
4.522930710184028,
3.619739433248888,
9.036473685312027
],
[
2.1710255032262036,
1.8344435380014121,
3.285220216197541
],
[
3.8620100819280028,
0.28787177722259083,
9.14624268768438
],
[
2.831946131482229,
5.166311194027709,
3.175451213825188
],
[
1.204120393248141,
1.7294505158048439,
8.445668526541834
],
[
5.48983582016209,
3.724732455445456,
3.876025374967734
],
[
2.2527988386705338,
3.4576192986114442,
9.719668287753871
],
[
4.4411573747396975,
1.9965636726388563,
2.6020256137556976
],
[
2.309958368287941,
5.075368147165082,
5.508316240623657
],
[
4.38399784512229,
0.3788148240852183,
6.8133776608859105
]
] |
[
[
5.575565029372653,
0,
2.002155794571627
],
[
1.1183911840375786,
5.4541829712503,
2.1734626369379413
],
[
0,
0,
8.14607547
]
] |
[
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.523921
| 1.0268
| 0
| 2
| 2
|
[
"P",
"Ru"
] |
mp-10337
|
mp-10337
|
BaYAgTe3
|
# generated using pymatgen
data_BaYAgTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92681292
_cell_length_b 7.92681292
_cell_length_c 11.53464700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.72434546
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYAgTe3
_chemical_formula_sum 'Ba2 Y2 Ag2 Te6'
_cell_volume 397.65904184
_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 0.75623000 0.24377000 0.25000000 1
Ba Ba1 1 0.24377000 0.75623000 0.75000000 1
Y Y2 1 0.00000000 0.00000000 0.00000000 1
Y Y3 1 0.00000000 0.00000000 0.50000000 1
Ag Ag4 1 0.46869000 0.53131000 0.25000000 1
Ag Ag5 1 0.53131000 0.46869000 0.75000000 1
Te Te6 1 0.63811300 0.36188700 0.94928300 1
Te Te7 1 0.08009600 0.91990400 0.25000000 1
Te Te8 1 0.36188700 0.63811300 0.44928300 1
Te Te9 1 0.36188700 0.63811300 0.05071700 1
Te Te10 1 0.63811300 0.36188700 0.55071700 1
Te Te11 1 0.91990400 0.08009600 0.75000000 1
|
# generated using pymatgen
data_BaYAgTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53922600
_cell_length_b 15.18989400
_cell_length_c 11.53464700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaYAgTe3
_chemical_formula_sum 'Ba4 Y4 Ag4 Te12'
_cell_volume 795.31808318
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.24377000 0.75000000 1.0
Ba Ba1 1 0.50000000 0.25623000 0.25000000 1.0
Ba Ba2 1 0.50000000 0.74377000 0.75000000 1.0
Ba Ba3 1 0.00000000 0.75623000 0.25000000 1.0
Y Y4 1 0.00000000 0.00000000 0.50000000 1.0
Y Y5 1 0.00000000 0.00000000 0.00000000 1.0
Y Y6 1 0.50000000 0.50000000 0.50000000 1.0
Y Y7 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag8 1 0.50000000 0.03131000 0.75000000 1.0
Ag Ag9 1 0.00000000 0.46869000 0.25000000 1.0
Ag Ag10 1 0.00000000 0.53131000 0.75000000 1.0
Ag Ag11 1 0.50000000 0.96869000 0.25000000 1.0
Te Te12 1 0.00000000 0.36188700 0.44928300 1.0
Te Te13 1 0.50000000 0.41990400 0.75000000 1.0
Te Te14 1 0.50000000 0.13811300 0.94928300 1.0
Te Te15 1 0.50000000 0.13811300 0.55071700 1.0
Te Te16 1 0.00000000 0.36188700 0.05071700 1.0
Te Te17 1 0.00000000 0.08009600 0.25000000 1.0
Te Te18 1 0.50000000 0.86188700 0.44928300 1.0
Te Te19 1 0.00000000 0.91990400 0.75000000 1.0
Te Te20 1 0.00000000 0.63811300 0.94928300 1.0
Te Te21 1 0.00000000 0.63811300 0.55071700 1.0
Te Te22 1 0.50000000 0.86188700 0.05071700 1.0
Te Te23 1 0.50000000 0.58009600 0.25000000 1.0
|
[
[
5.394063910692713e-16,
3.702840459412522,
8.65098525
],
[
2.269612999172515,
3.892106538603071,
2.8836617500000026
],
[
0,
0,
0
],
[
0,
0,
5.7673235
],
[
2.269612999172515,
0.47559558101573596,
8.65098525
],
[
7.594000837510836e-16,
7.119351416999857,
2.883661750000002
],
[
3.0829697746798216e-16,
5.497025168541737,
0.5850026918990022
],
[
2.2696129991725154,
6.3782972485094795,
8.650985250000002
],
[
2.2696129991725145,
2.0979218294738557,
6.352326191899002
],
[
2.2696129991725145,
2.0979218294738557,
10.949644308101
],
[
3.0829697746798216e-16,
5.497025168541737,
5.182320808101
],
[
7.081646043043454e-17,
1.216649749506113,
2.8836617500000012
]
] |
[
[
4.539225998345029,
0,
1.2858580729419373e-15
],
[
-2.269612999172514,
7.594946998015593,
4.853773034958942e-16
],
[
0,
0,
11.534647
]
] |
[
56,
56,
39,
39,
47,
47,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.473336
| 0.7675
| 0
| 63
| 63
|
[
"Ag",
"Ba",
"Te",
"Y"
] |
mp-1222332
|
mp-1222332
|
LiGd(WO4)2
|
# generated using pymatgen
data_LiGd(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75274942
_cell_length_b 6.75274942
_cell_length_c 6.75274942
_cell_angle_alpha 134.14932749
_cell_angle_beta 134.14932749
_cell_angle_gamma 66.85486514
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGd(WO4)2
_chemical_formula_sum 'Li1 Gd1 W2 O8'
_cell_volume 155.97560883
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.75000000 0.50000000 1
Gd Gd1 1 0.00000000 0.00000000 0.00000000 1
W W2 1 0.75000000 0.25000000 0.50000000 1
W W3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.99660900 0.09614300 0.41335300 1
O O5 1 0.68279000 0.58325600 0.58664700 1
O O6 1 0.83265200 0.74842400 0.40865300 1
O O7 1 0.33977000 0.42399900 0.59134700 1
O O8 1 0.25157600 0.66023000 0.08422800 1
O O9 1 0.57600100 0.16734800 0.91577200 1
O O10 1 0.41674400 0.00339100 0.09953400 1
O O11 1 0.90385700 0.31721000 0.90046600 1
|
# generated using pymatgen
data_LiGd(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26081400
_cell_length_b 5.26081400
_cell_length_c 11.27147599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGd(WO4)2
_chemical_formula_sum 'Li2 Gd2 W4 O16'
_cell_volume 311.95121714
_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 0.50000000 0.00000000 0.25000000 1.0
Li Li1 1 0.00000000 0.50000000 0.75000000 1.0
Gd Gd2 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd3 1 0.50000000 0.50000000 0.50000000 1.0
W W4 1 0.00000000 0.50000000 0.25000000 1.0
W W5 1 0.50000000 0.50000000 0.00000000 1.0
W W6 1 0.50000000 0.00000000 0.75000000 1.0
W W7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.75644350 0.65690950 0.33969950 1.0
O O9 1 0.24355650 0.34309050 0.33969950 1.0
O O10 1 0.66221250 0.74644050 0.08621150 1.0
O O11 1 0.33778750 0.25355950 0.08621150 1.0
O O12 1 0.24644050 0.83778750 0.41378850 1.0
O O13 1 0.75355950 0.16221250 0.41378850 1.0
O O14 1 0.84309050 0.25644350 0.16030050 1.0
O O15 1 0.15690950 0.74355650 0.16030050 1.0
O O16 1 0.25644350 0.15690950 0.83969950 1.0
O O17 1 0.74355650 0.84309050 0.83969950 1.0
O O18 1 0.16221250 0.24644050 0.58621150 1.0
O O19 1 0.83778750 0.75355950 0.58621150 1.0
O O20 1 0.74644050 0.33778750 0.91378850 1.0
O O21 1 0.25355950 0.66221250 0.91378850 1.0
O O22 1 0.34309050 0.75644350 0.66030050 1.0
O O23 1 0.65690950 0.24355650 0.66030050 1.0
|
[
[
0.5612904882212817,
3.5753494480725054,
1.3271231983839262
],
[
0,
0,
0
],
[
3.417283074572536,
1.1917831493575015,
1.3271231981039118
],
[
1.9892867813969086,
2.383566298715003,
-2.049251511756081
],
[
4.323337664437679,
2.7804586902466357,
1.3502704634623133
],
[
3.224980603299043,
0.45832642931471257,
2.991581575227611
],
[
3.6669491615194065,
2.021259454177725,
-1.4108646483695595
],
[
0.9976180121184475,
3.5678316799663583,
-1.0656585897227167
],
[
1.0739145191731123,
0.7977701059147169,
4.72994621917027
],
[
2.2186614542031076,
3.147399187668616,
3.055073910400704
],
[
1.7443133564432731,
1.5121821312307724,
0.6608818727141262
],
[
4.376500674110152,
0.016165346637884586,
0.3057588810115951
]
] |
[
[
4.845279367748164,
0,
-2.0492515120360952
],
[
-0.8667058049543458,
4.767132597430007,
-2.049251511476067
],
[
0,
0,
6.75274942
]
] |
[
3,
64,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.577655
| 3.227
| 0.062667
| 82
| 82
|
[
"Gd",
"Li",
"O",
"W"
] |
mp-552454
|
mp-552454
|
SrTaNO2
|
# generated using pymatgen
data_SrTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75652955
_cell_length_b 5.75652955
_cell_length_c 5.75652955
_cell_angle_alpha 120.91775496
_cell_angle_beta 120.91775496
_cell_angle_gamma 88.41761868
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTaNO2
_chemical_formula_sum 'Sr2 Ta2 N2 O4'
_cell_volume 132.95995521
_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 0.75000000 0.25000000 0.50000000 1
Sr Sr1 1 0.25000000 0.75000000 0.50000000 1
Ta Ta2 1 0.50000000 0.50000000 0.00000000 1
Ta Ta3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.75000000 0.75000000 0.00000000 1
N N5 1 0.25000000 0.25000000 0.00000000 1
O O6 1 0.79457200 0.29457200 0.08914500 1
O O7 1 0.29457200 0.20542800 0.50000000 1
O O8 1 0.20542800 0.70542800 0.91085500 1
O O9 1 0.70542800 0.79457200 0.50000000 1
|
# generated using pymatgen
data_SrTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67649200
_cell_length_b 5.67649200
_cell_length_c 8.25260001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTaNO2
_chemical_formula_sum 'Sr4 Ta4 N4 O8'
_cell_volume 265.91991109
_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 0.50000000 0.00000000 0.25000000 1.0
Sr Sr1 1 0.00000000 0.50000000 0.25000000 1.0
Sr Sr2 1 0.00000000 0.50000000 0.75000000 1.0
Sr Sr3 1 0.50000000 0.00000000 0.75000000 1.0
Ta Ta4 1 0.50000000 0.50000000 0.50000000 1.0
Ta Ta5 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta6 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta7 1 0.50000000 0.50000000 0.00000000 1.0
N N8 1 0.50000000 0.50000000 0.25000000 1.0
N N9 1 0.00000000 0.00000000 0.25000000 1.0
N N10 1 0.00000000 0.00000000 0.75000000 1.0
N N11 1 0.50000000 0.50000000 0.75000000 1.0
O O12 1 0.29457250 0.79457250 0.00000000 1.0
O O13 1 0.29457250 0.20542750 0.50000000 1.0
O O14 1 0.20542750 0.70542750 0.50000000 1.0
O O15 1 0.70542750 0.79457250 0.50000000 1.0
O O16 1 0.79457250 0.29457250 0.50000000 1.0
O O17 1 0.79457250 0.70542750 0.00000000 1.0
O O18 1 0.70542750 0.20542750 0.00000000 1.0
O O19 1 0.20542750 0.29457250 0.00000000 1.0
|
[
[
3.3073876450636304,
1.1692296668314677,
0.07948113250737032
],
[
0.04504359770121891,
3.507689000494403,
0.07948113275121228
],
[
1.6762156213824246,
2.338459333662935,
2.957745907629291
],
[
0,
0,
0
],
[
2.514323432073637,
3.5076890004944024,
-1.319910688556063
],
[
0.8381078106912123,
1.1692296668314675,
1.4788729538146455
],
[
2.8051434159601376,
3.2992247047356864,
1.5583511286762926
],
[
0.1944681630537336,
3.716148619334452,
-3.048278411264282
],
[
0.5472878268047117,
1.3776939625901836,
-1.399388863417709
],
[
3.1579630797111156,
0.960770047991419,
3.207240676522864
]
] |
[
[
4.938559668744836,
0,
-2.7987836426145507
],
[
-1.5861284259799868,
4.676918667325871,
-2.798783642126866
],
[
0,
0,
5.75652955
]
] |
[
38,
38,
73,
73,
7,
7,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.703904
| 0.766
| 0.046281
| 140
| 140
|
[
"Sr",
"Ta",
"N",
"O"
] |
mp-3732
|
mp-3732
|
Ti2CS
|
# generated using pymatgen
data_Ti2CS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20469587
_cell_length_b 3.20469587
_cell_length_c 11.26351100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999736
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2CS
_chemical_formula_sum 'Ti4 C2 S2'
_cell_volume 100.17931845
_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 0.33333300 0.66666700 0.40061400 1
Ti Ti1 1 0.66666700 0.33333300 0.90061400 1
Ti Ti2 1 0.66666700 0.33333300 0.59938600 1
Ti Ti3 1 0.33333300 0.66666700 0.09938600 1
C C4 1 0.00000000 0.00000000 0.50000000 1
C C5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 0.66666700 0.33333300 0.25000000 1
S S7 1 0.33333300 0.66666700 0.75000000 1
|
# generated using pymatgen
data_Ti2CS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20469587
_cell_length_b 3.20469587
_cell_length_c 11.26351100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2CS
_chemical_formula_sum 'Ti4 C2 S2'
_cell_volume 100.17931564
_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 0.33333333 0.66666667 0.40061400 1.0
Ti Ti1 1 0.66666667 0.33333333 0.90061400 1.0
Ti Ti2 1 0.66666667 0.33333333 0.59938600 1.0
Ti Ti3 1 0.33333333 0.66666667 0.09938600 1.0
C C4 1 0.00000000 0.00000000 0.50000000 1.0
C C5 1 0.00000000 0.00000000 0.00000000 1.0
S S6 1 0.66666667 0.33333333 0.25000000 1.0
S S7 1 0.33333333 0.66666667 0.75000000 1.0
|
[
[
1.602347998939429,
0.925115999302542,
6.751190804246
],
[
-3.107755534788989e-16,
1.850231998605084,
1.1194353042460001
],
[
-3.107755534788989e-16,
1.850231998605084,
4.5123201957540005
],
[
1.602347998939429,
0.925115999302542,
10.144075695754001
],
[
0,
0,
5.6317555
],
[
0,
0,
0
],
[
-3.107755534788989e-16,
1.850231998605084,
8.447633249999999
],
[
1.602347998939429,
0.925115999302542,
2.8158777500000007
]
] |
[
[
3.204695997878857,
0,
9.078164915559736e-16
],
[
-1.6023479989394287,
2.775347997907626,
1.9623102697181211e-16
],
[
0,
0,
11.263511
]
] |
[
22,
22,
22,
22,
6,
6,
16,
16
] |
[
1,
1,
1
] | -1.378135
| 0
| 0
| 194
| 194
|
[
"Ti",
"C",
"S"
] |
mp-1066131
|
mp-1066131
|
YTlS2
|
# generated using pymatgen
data_YTlS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86578918
_cell_length_b 7.86578918
_cell_length_c 7.86578940
_cell_angle_alpha 29.77695169
_cell_angle_beta 29.77695169
_cell_angle_gamma 29.77696051
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTlS2
_chemical_formula_sum 'Y1 Tl1 S2'
_cell_volume 106.28393330
_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
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1
S S2 1 0.73251800 0.73251800 0.73251800 1
S S3 1 0.26748200 0.26748200 0.26748200 1
|
# generated using pymatgen
data_YTlS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04204745
_cell_length_b 4.04204745
_cell_length_c 22.53489133
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTlS2
_chemical_formula_sum 'Y3 Tl3 S6'
_cell_volume 318.85182976
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.66666667 0.33333333 0.33333333 1.0
Y Y2 1 0.33333333 0.66666667 0.66666667 1.0
Tl Tl3 1 0.33333333 0.66666667 0.16666667 1.0
Tl Tl4 1 1.00000000 1.00000000 0.50000000 1.0
Tl Tl5 1 0.66666667 0.33333333 0.83333333 1.0
S S6 1 0.66666667 0.33333333 0.06585133 1.0
S S7 1 0.00000000 0.00000000 0.26748200 1.0
S S8 1 0.33333333 0.66666667 0.39918467 1.0
S S9 1 0.66666667 0.33333333 0.60081533 1.0
S S10 1 0.00000000 0.00000000 0.73251800 1.0
S S11 1 0.33333333 0.66666667 0.93414867 1.0
|
[
[
0,
0,
0
],
[
2.8607303948129075,
1.7295159181618653,
4.971452032132042
],
[
4.191073014695122,
2.5338030826801856,
7.833395120509795
],
[
1.5303877749306922,
0.9252287536435441,
2.109508943754285
]
] |
[
[
3.9063463384191235,
0,
1.0385573321320418
],
[
1.8151144512066915,
3.4590318363237307,
1.0385573321320416
],
[
0,
0,
7.8657894
]
] |
[
39,
81,
16,
16
] |
[
1,
1,
1
] | -1.740593
| 1.6253
| 0
| 166
| 166
|
[
"S",
"Tl",
"Y"
] |
mp-1187536
|
mp-1187536
|
ThTaN3
|
# generated using pymatgen
data_ThTaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70871813
_cell_length_b 5.70871813
_cell_length_c 5.70871813
_cell_angle_alpha 119.94322947
_cell_angle_beta 119.21222067
_cell_angle_gamma 90.73412210
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThTaN3
_chemical_formula_sum 'Th2 Ta2 N6'
_cell_volume 132.37428087
_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 0.23511700 0.25000000 0.98511700 1
Th Th1 1 0.76488300 0.75000000 0.01488300 1
Ta Ta2 1 0.50000000 0.00000000 0.50000000 1
Ta Ta3 1 0.00000000 0.50000000 0.50000000 1
N N4 1 0.35488600 0.75000000 0.60488600 1
N N5 1 0.64511400 0.25000000 0.39511400 1
N N6 1 0.80913500 0.30913500 0.00000000 1
N N7 1 0.19086500 0.19086500 0.50000000 1
N N8 1 0.19086500 0.69086500 0.00000000 1
N N9 1 0.80913500 0.80913500 0.50000000 1
|
# generated using pymatgen
data_ThTaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71361600
_cell_length_b 5.77655800
_cell_length_c 8.02146000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThTaN3
_chemical_formula_sum 'Th4 Ta4 N12'
_cell_volume 264.74856203
_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 0.48511700 0.25000000 1.0
Th Th1 1 0.00000000 0.01488300 0.25000000 1.0
Th Th2 1 0.00000000 0.98511700 0.75000000 1.0
Th Th3 1 0.50000000 0.51488300 0.75000000 1.0
Ta Ta4 1 0.00000000 0.50000000 0.00000000 1.0
Ta Ta5 1 0.50000000 0.00000000 0.00000000 1.0
Ta Ta6 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta7 1 0.00000000 0.50000000 0.50000000 1.0
N N8 1 0.00000000 0.60488600 0.25000000 1.0
N N9 1 0.50000000 0.89511400 0.25000000 1.0
N N10 1 0.75000000 0.25000000 0.44086500 1.0
N N11 1 0.25000000 0.25000000 0.05913500 1.0
N N12 1 0.25000000 0.75000000 0.55913500 1.0
N N13 1 0.25000000 0.25000000 0.44086500 1.0
N N14 1 0.50000000 0.10488600 0.75000000 1.0
N N15 1 0.00000000 0.39511400 0.75000000 1.0
N N16 1 0.25000000 0.75000000 0.94086500 1.0
N N17 1 0.75000000 0.75000000 0.55913500 1.0
N N18 1 0.75000000 0.25000000 0.05913500 1.0
N N19 1 0.75000000 0.75000000 0.94086500 1.0
|
[
[
-0.7892143375973669,
1.241657201118826,
1.365396712797391
],
[
2.478510496717256,
3.4459112767330047,
1.4207193903152098
],
[
0.8446480795599451,
2.343784238925916,
4.2474171165563
],
[
-0.7840641851071505,
4.687568477851831,
1.3564865840834133
],
[
1.4818206949480446,
0.6802318120949903,
3.145063353984856
],
[
0.20747546417184545,
4.00733666575684,
-0.35894725087225504
],
[
3.939736756578357,
1.4490914814007256,
1.7470535109814633
],
[
0.2229197467685744,
3.238476996451106,
2.4686921111603257
],
[
2.6962800909956157,
3.2384769964511055,
-1.810396499810487
],
[
1.4663764123513154,
1.4490914814007256,
0.3174239919522757
]
] |
[
[
4.946720688454082,
0,
-2.8494590919416245
],
[
-3.257424529334192,
4.687568477851832,
-0.0731429349457747
],
[
0,
0,
5.70871813
]
] |
[
90,
90,
73,
73,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.655849
| 0.4249
| 0.023036
| 74
| 74
|
[
"N",
"Ta",
"Th"
] |
mp-1206223
|
mp-1206223
|
Sr2LuUO6
|
# generated using pymatgen
data_Sr2LuUO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08679214
_cell_length_b 6.08679214
_cell_length_c 6.08679214
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2LuUO6
_chemical_formula_sum 'Sr2 Lu1 U1 O6'
_cell_volume 159.45950669
_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
Lu Lu2 1 0.00000000 0.00000000 0.00000000 1
U U3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.74829700 0.74829700 0.25170300 1
O O5 1 0.25170300 0.25170300 0.74829700 1
O O6 1 0.74829700 0.25170300 0.74829700 1
O O7 1 0.25170300 0.74829700 0.25170300 1
O O8 1 0.25170300 0.74829700 0.74829700 1
O O9 1 0.74829700 0.25170300 0.25170300 1
|
# generated using pymatgen
data_Sr2LuUO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60802400
_cell_length_b 8.60802400
_cell_length_c 8.60802400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2LuUO6
_chemical_formula_sum 'Sr8 Lu4 U4 O24'
_cell_volume 637.83802581
_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
Lu Lu8 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu9 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu10 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu11 1 0.50000000 0.50000000 0.00000000 1.0
U U12 1 0.00000000 0.50000000 0.00000000 1.0
U U13 1 0.00000000 0.00000000 0.50000000 1.0
U U14 1 0.50000000 0.50000000 0.50000000 1.0
U U15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.74829700 0.00000000 0.00000000 1.0
O O17 1 0.75170300 0.50000000 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.24829700 1.0
O O19 1 0.00000000 0.50000000 0.75170300 1.0
O O20 1 0.00000000 0.74829700 0.00000000 1.0
O O21 1 0.00000000 0.25170300 0.00000000 1.0
O O22 1 0.74829700 0.50000000 0.50000000 1.0
O O23 1 0.75170300 0.00000000 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.74829700 1.0
O O25 1 0.00000000 0.00000000 0.25170300 1.0
O O26 1 0.00000000 0.24829700 0.50000000 1.0
O O27 1 0.00000000 0.75170300 0.50000000 1.0
O O28 1 0.24829700 0.00000000 0.50000000 1.0
O O29 1 0.25170300 0.50000000 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.74829700 1.0
O O31 1 0.50000000 0.50000000 0.25170300 1.0
O O32 1 0.50000000 0.74829700 0.50000000 1.0
O O33 1 0.50000000 0.25170300 0.50000000 1.0
O O34 1 0.24829700 0.50000000 0.00000000 1.0
O O35 1 0.25170300 0.00000000 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.24829700 1.0
O O37 1 0.50000000 0.00000000 0.75170300 1.0
O O38 1 0.50000000 0.24829700 0.00000000 1.0
O O39 1 0.50000000 0.75170300 0.00000000 1.0
|
[
[
1.7571055402651492,
1.2424612427819408,
3.043396070000002
],
[
5.271316620795447,
3.7273837283458184,
9.130188210000002
],
[
0,
0,
0
],
[
3.5142110805302975,
2.4849224855638794,
6.086792140000002
],
[
5.25934721785516,
3.718920082359989,
6.086792140000002
],
[
1.7690749432054351,
1.2509248887677704,
6.086792140000001
],
[
4.386779149192729,
1.250924888767771,
4.575459912014422
],
[
2.641643011867866,
3.7189200823599884,
7.598124367985582
],
[
4.386779149192729,
1.250924888767771,
7.598124367985582
],
[
2.641643011867866,
3.7189200823599884,
4.575459912014422
]
] |
[
[
5.271316620795447,
0,
3.043396070000001
],
[
1.7571055402651479,
4.969844971127757,
3.0433960700000005
],
[
0,
0,
6.086792139999999
]
] |
[
38,
38,
71,
92,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.639315
| 0.9942
| 0.070686
| 225
| 225
|
[
"Lu",
"O",
"Sr",
"U"
] |
mp-1221510
|
mp-1221510
|
MnZn4Se5
|
# generated using pymatgen
data_MnZn4Se5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.82528609
_cell_length_b 16.82528609
_cell_length_c 16.82528529
_cell_angle_alpha 13.95286146
_cell_angle_beta 13.95286146
_cell_angle_gamma 13.95286343
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZn4Se5
_chemical_formula_sum 'Mn1 Zn4 Se5'
_cell_volume 241.01166007
_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 0.64984800 0.64984800 0.64984800 1
Zn Zn1 1 0.05023800 0.05023800 0.05023800 1
Zn Zn2 1 0.44999900 0.44999900 0.44999900 1
Zn Zn3 1 0.85000100 0.85000100 0.85000100 1
Zn Zn4 1 0.24974400 0.24974400 0.24974400 1
Se Se5 1 0.00082000 0.00082000 0.00082000 1
Se Se6 1 0.40005000 0.40005000 0.40005000 1
Se Se7 1 0.80002400 0.80002400 0.80002400 1
Se Se8 1 0.19991300 0.19991300 0.19991300 1
Se Se9 1 0.59936300 0.59936300 0.59936300 1
|
# generated using pymatgen
data_MnZn4Se5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08723366
_cell_length_b 4.08723366
_cell_length_c 49.97695222
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZn4Se5
_chemical_formula_sum 'Mn3 Zn12 Se15'
_cell_volume 723.03501998
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.33333333 0.66666667 0.31651467 1.0
Mn Mn1 1 0.00000000 0.00000000 0.64984800 1.0
Mn Mn2 1 0.66666667 0.33333333 0.98318133 1.0
Zn Zn3 1 0.00000000 0.00000000 0.05023800 1.0
Zn Zn4 1 0.33333333 0.66666667 0.11666567 1.0
Zn Zn5 1 0.66666667 0.33333333 0.18333433 1.0
Zn Zn6 1 0.00000000 0.00000000 0.24974400 1.0
Zn Zn7 1 0.66666667 0.33333333 0.38357133 1.0
Zn Zn8 1 0.00000000 0.00000000 0.44999900 1.0
Zn Zn9 1 0.33333333 0.66666667 0.51666767 1.0
Zn Zn10 1 0.66666667 0.33333333 0.58307733 1.0
Zn Zn11 1 0.33333333 0.66666667 0.71690467 1.0
Zn Zn12 1 0.66666667 0.33333333 0.78333233 1.0
Zn Zn13 1 0.00000000 0.00000000 0.85000100 1.0
Zn Zn14 1 0.33333333 0.66666667 0.91641067 1.0
Se Se15 1 0.00000000 0.00000000 0.00082000 1.0
Se Se16 1 0.33333333 0.66666667 0.06671667 1.0
Se Se17 1 0.66666667 0.33333333 0.13335733 1.0
Se Se18 1 0.00000000 0.00000000 0.19991300 1.0
Se Se19 1 0.33333333 0.66666667 0.26602967 1.0
Se Se20 1 0.66666667 0.33333333 0.33415333 1.0
Se Se21 1 0.00000000 0.00000000 0.40005000 1.0
Se Se22 1 0.33333333 0.66666667 0.46669067 1.0
Se Se23 1 0.66666667 0.33333333 0.53324633 1.0
Se Se24 1 0.00000000 0.00000000 0.59936300 1.0
Se Se25 1 0.33333333 0.66666667 0.66748667 1.0
Se Se26 1 0.66666667 0.33333333 0.73338333 1.0
Se Se27 1 0.00000000 0.00000000 0.80002400 1.0
Se Se28 1 0.33333333 0.66666667 0.86657967 1.0
Se Se29 1 0.66666667 0.33333333 0.93269633 1.0
|
[
[
3.9348842617804203,
2.2944856952467068,
1.494156135695396
],
[
0.3041953126628454,
0.1773805141476223,
14.339359429101798
],
[
2.7247817688396783,
1.5888581150904866,
11.38327985428779
],
[
5.146827500273324,
3.0011866397148195,
8.415274881717574
],
[
1.512220911773352,
0.8817970286493049,
4.46720837204625
],
[
0.004965168923594356,
0.0028952589991848854,
16.784709247841942
],
[
2.4223363754681975,
1.4124980031998944,
13.85490513447419
],
[
4.8442125645483545,
2.8247276653218156,
10.888285685294743
],
[
1.2104900183201444,
0.7058535515903024,
6.932994660800147
],
[
3.6291933433564436,
2.116233072595671,
3.9923042922192624
]
] |
[
[
4.056972366331038,
0,
0.4964388142328352
],
[
1.99811168683281,
3.530803657542543,
0.4964388142328351
],
[
0,
0,
16.82528529
]
] |
[
25,
30,
30,
30,
30,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.86795
| 0.2131
| 0.017945
| 160
| 160
|
[
"Mn",
"Se",
"Zn"
] |
mp-23657
|
mp-23657
|
Na6S2ClO8F
|
# generated using pymatgen
data_Na6S2ClO8F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21007511
_cell_length_b 7.21007511
_cell_length_c 7.21007511
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na6S2ClO8F
_chemical_formula_sum 'Na6 S2 Cl1 O8 F1'
_cell_volume 265.03569473
_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 0.77696500 0.22303500 0.22303500 1
Na Na1 1 0.22303500 0.77696500 0.22303500 1
Na Na2 1 0.22303500 0.22303500 0.77696500 1
Na Na3 1 0.22303500 0.77696500 0.77696500 1
Na Na4 1 0.77696500 0.77696500 0.22303500 1
Na Na5 1 0.77696500 0.22303500 0.77696500 1
S S6 1 0.75000000 0.75000000 0.75000000 1
S S7 1 0.25000000 0.25000000 0.25000000 1
Cl Cl8 1 0.50000000 0.50000000 0.50000000 1
O O9 1 0.16535200 0.50394400 0.16535200 1
O O10 1 0.83464800 0.83464800 0.49605600 1
O O11 1 0.83464800 0.83464800 0.83464800 1
O O12 1 0.49605600 0.83464800 0.83464800 1
O O13 1 0.16535200 0.16535200 0.16535200 1
O O14 1 0.50394400 0.16535200 0.16535200 1
O O15 1 0.16535200 0.16535200 0.50394400 1
O O16 1 0.83464800 0.49605600 0.83464800 1
F F17 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Na6S2ClO8F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.19658601
_cell_length_b 10.19658601
_cell_length_c 10.19658601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na6S2ClO8F
_chemical_formula_sum 'Na24 S8 Cl4 O32 F4'
_cell_volume 1060.14278090
_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 0.00000000 0.22303500 0.00000000 1.0
Na Na1 1 0.00000000 0.50000000 0.72303500 1.0
Na Na2 1 0.72303500 0.50000000 0.00000000 1.0
Na Na3 1 0.00000000 0.77696500 0.00000000 1.0
Na Na4 1 0.77696500 0.00000000 0.00000000 1.0
Na Na5 1 0.00000000 0.50000000 0.27696500 1.0
Na Na6 1 0.00000000 0.72303500 0.50000000 1.0
Na Na7 1 0.00000000 0.00000000 0.22303500 1.0
Na Na8 1 0.72303500 0.00000000 0.50000000 1.0
Na Na9 1 0.00000000 0.27696500 0.50000000 1.0
Na Na10 1 0.77696500 0.50000000 0.50000000 1.0
Na Na11 1 0.00000000 0.00000000 0.77696500 1.0
Na Na12 1 0.50000000 0.22303500 0.50000000 1.0
Na Na13 1 0.50000000 0.50000000 0.22303500 1.0
Na Na14 1 0.22303500 0.50000000 0.50000000 1.0
Na Na15 1 0.50000000 0.77696500 0.50000000 1.0
Na Na16 1 0.27696500 0.00000000 0.50000000 1.0
Na Na17 1 0.50000000 0.50000000 0.77696500 1.0
Na Na18 1 0.50000000 0.72303500 0.00000000 1.0
Na Na19 1 0.50000000 0.00000000 0.72303500 1.0
Na Na20 1 0.22303500 0.00000000 0.00000000 1.0
Na Na21 1 0.50000000 0.27696500 0.00000000 1.0
Na Na22 1 0.27696500 0.50000000 0.00000000 1.0
Na Na23 1 0.50000000 0.00000000 0.27696500 1.0
S S24 1 0.75000000 0.25000000 0.25000000 1.0
S S25 1 0.75000000 0.25000000 0.75000000 1.0
S S26 1 0.75000000 0.75000000 0.75000000 1.0
S S27 1 0.75000000 0.75000000 0.25000000 1.0
S S28 1 0.25000000 0.25000000 0.75000000 1.0
S S29 1 0.25000000 0.25000000 0.25000000 1.0
S S30 1 0.25000000 0.75000000 0.25000000 1.0
S S31 1 0.25000000 0.75000000 0.75000000 1.0
Cl Cl32 1 0.00000000 0.50000000 0.00000000 1.0
Cl Cl33 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl35 1 0.50000000 0.00000000 0.00000000 1.0
O O36 1 0.83464800 0.33464800 0.66535200 1.0
O O37 1 0.83464800 0.16535200 0.16535200 1.0
O O38 1 0.83464800 0.33464800 0.33464800 1.0
O O39 1 0.66535200 0.33464800 0.16535200 1.0
O O40 1 0.66535200 0.16535200 0.66535200 1.0
O O41 1 0.83464800 0.16535200 0.83464800 1.0
O O42 1 0.66535200 0.33464800 0.83464800 1.0
O O43 1 0.66535200 0.16535200 0.33464800 1.0
O O44 1 0.83464800 0.83464800 0.16535200 1.0
O O45 1 0.83464800 0.66535200 0.66535200 1.0
O O46 1 0.83464800 0.83464800 0.83464800 1.0
O O47 1 0.66535200 0.83464800 0.66535200 1.0
O O48 1 0.66535200 0.66535200 0.16535200 1.0
O O49 1 0.83464800 0.66535200 0.33464800 1.0
O O50 1 0.66535200 0.83464800 0.33464800 1.0
O O51 1 0.66535200 0.66535200 0.83464800 1.0
O O52 1 0.33464800 0.33464800 0.16535200 1.0
O O53 1 0.33464800 0.16535200 0.66535200 1.0
O O54 1 0.33464800 0.33464800 0.83464800 1.0
O O55 1 0.16535200 0.33464800 0.66535200 1.0
O O56 1 0.16535200 0.16535200 0.16535200 1.0
O O57 1 0.33464800 0.16535200 0.33464800 1.0
O O58 1 0.16535200 0.33464800 0.33464800 1.0
O O59 1 0.16535200 0.16535200 0.83464800 1.0
O O60 1 0.33464800 0.83464800 0.66535200 1.0
O O61 1 0.33464800 0.66535200 0.16535200 1.0
O O62 1 0.33464800 0.83464800 0.33464800 1.0
O O63 1 0.16535200 0.83464800 0.16535200 1.0
O O64 1 0.16535200 0.66535200 0.66535200 1.0
O O65 1 0.33464800 0.66535200 0.83464800 1.0
O O66 1 0.16535200 0.83464800 0.83464800 1.0
O O67 1 0.16535200 0.66535200 0.33464800 1.0
F F68 1 0.00000000 0.00000000 0.00000000 1.0
F F69 1 0.00000000 0.50000000 0.50000000 1.0
F F70 1 0.50000000 0.00000000 0.50000000 1.0
F F71 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.0098058523329683,
4.573994256841453,
5.213136657158849
],
[
3.009805852332968,
4.573994256841452,
9.20701356284115
],
[
1.8568728990300158,
1.3130074187056473,
7.21007511
],
[
5.315671758938875,
1.3130074187056473,
9.20701356284115
],
[
6.468604712241827,
4.573994256841453,
7.210075109999998
],
[
5.315671758938875,
1.313007418705648,
5.2131366571588496
],
[
2.081369402817961,
1.4717504188867756,
3.605037555000001
],
[
6.2441082084538815,
4.415251256660325,
10.815112665
],
[
4.162738805635921,
2.94350083777355,
7.210075109999999
],
[
6.94884323729282,
4.9135741744920365,
12.03574954082256
],
[
2.08136940281796,
2.9667191723819086,
3.6050375549999996
],
[
3.490839460495837,
0.9734275010550644,
3.6050375549999982
],
[
1.3766343739790212,
0.9734275010550644,
4.825674430822559
],
[
4.834638150776003,
4.9135741744920365,
10.815112665
],
[
6.94884323729282,
4.9135741744920365,
9.594475789177439
],
[
6.2441082084538815,
2.9202825031651924,
10.815112665
],
[
1.3766343739790212,
0.9734275010550644,
2.38440067917744
],
[
0,
0,
0
]
] |
[
[
6.244108208453882,
0,
3.6050375549999996
],
[
2.0813694028179595,
5.8870016755471,
3.605037554999999
],
[
0,
0,
7.21007511
]
] |
[
11,
11,
11,
11,
11,
11,
16,
16,
17,
8,
8,
8,
8,
8,
8,
8,
8,
9
] |
[
1,
1,
1
] | -2.346694
| 4.8999
| 0
| 225
| 225
|
[
"Cl",
"F",
"Na",
"O",
"S"
] |
mp-5729
|
mp-5729
|
YAgSn
|
# generated using pymatgen
data_YAgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74822434
_cell_length_b 4.74822434
_cell_length_c 7.43560700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000474
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAgSn
_chemical_formula_sum 'Y2 Ag2 Sn2'
_cell_volume 145.18090473
_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 0.00000000 0.00000000 0.99928700 1
Y Y1 1 0.00000000 0.00000000 0.49928700 1
Ag Ag2 1 0.66666700 0.33333300 0.31062800 1
Ag Ag3 1 0.33333300 0.66666700 0.81062800 1
Sn Sn4 1 0.66666700 0.33333300 0.71908500 1
Sn Sn5 1 0.33333300 0.66666700 0.21908500 1
|
# generated using pymatgen
data_YAgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74822434
_cell_length_b 4.74822434
_cell_length_c 7.43560700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAgSn
_chemical_formula_sum 'Y2 Ag2 Sn2'
_cell_volume 145.18091164
_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 0.00000000 0.00000000 0.99928700 1.0
Y Y1 1 0.00000000 0.00000000 0.49928700 1.0
Ag Ag2 1 0.66666667 0.33333333 0.31062800 1.0
Ag Ag3 1 0.33333333 0.66666667 0.81062800 1.0
Sn Sn4 1 0.66666667 0.33333333 0.71908500 1.0
Sn Sn5 1 0.33333333 0.66666667 0.21908500 1.0
|
[
[
0,
0,
0.00530158779099973
],
[
0,
0,
3.7231050877909997
],
[
-1.3418481141386018e-16,
2.7413886663407276,
5.125899268804001
],
[
2.3741119999065536,
1.3706943331703636,
1.408095768804001
],
[
-1.3418481141386018e-16,
2.7413886663407276,
2.088773540405001
],
[
2.3741119999065536,
1.3706943331703636,
5.806577040405001
]
] |
[
[
4.748223999813107,
0,
1.3450623882843417e-15
],
[
-2.374111999906554,
4.112082999511092,
2.907448869807277e-16
],
[
0,
0,
7.435607
]
] |
[
39,
39,
47,
47,
50,
50
] |
[
1,
1,
1
] | -0.612446
| 0
| 0
| 186
| 186
|
[
"Y",
"Ag",
"Sn"
] |
mp-1219902
|
mp-1219902
|
Pr4FeAs4Ru3O4
|
# generated using pymatgen
data_Pr4FeAs4Ru3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11998000
_cell_length_b 4.11998000
_cell_length_c 17.38463800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr4FeAs4Ru3O4
_chemical_formula_sum 'Pr4 Fe1 As4 Ru3 O4'
_cell_volume 295.09093429
_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
Pr Pr0 1 0.50000000 0.00000000 0.18278400 1
Pr Pr1 1 0.50000000 0.00000000 0.68026200 1
Pr Pr2 1 0.00000000 0.50000000 0.81721600 1
Pr Pr3 1 0.00000000 0.50000000 0.31973800 1
Fe Fe4 1 0.50000000 0.50000000 0.00000000 1
As As5 1 0.50000000 0.00000000 0.91474400 1
As As6 1 0.50000000 0.00000000 0.42378700 1
As As7 1 0.00000000 0.50000000 0.08525600 1
As As8 1 0.00000000 0.50000000 0.57621300 1
Ru Ru9 1 0.50000000 0.50000000 0.50000000 1
Ru Ru10 1 0.00000000 0.00000000 0.00000000 1
Ru Ru11 1 0.00000000 0.00000000 0.50000000 1
O O12 1 0.50000000 0.50000000 0.74798600 1
O O13 1 0.50000000 0.50000000 0.25201400 1
O O14 1 0.00000000 0.00000000 0.74924000 1
O O15 1 0.00000000 0.00000000 0.25076000 1
|
# generated using pymatgen
data_Pr4FeAs4Ru3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11998000
_cell_length_b 4.11998000
_cell_length_c 17.38463800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr4FeAs4Ru3O4
_chemical_formula_sum 'Pr4 Fe1 As4 Ru3 O4'
_cell_volume 295.09093429
_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
Pr Pr0 1 0.50000000 0.00000000 0.18278400 1.0
Pr Pr1 1 0.50000000 0.00000000 0.68026200 1.0
Pr Pr2 1 0.00000000 0.50000000 0.81721600 1.0
Pr Pr3 1 0.00000000 0.50000000 0.31973800 1.0
Fe Fe4 1 0.50000000 0.50000000 0.00000000 1.0
As As5 1 0.50000000 0.00000000 0.91474400 1.0
As As6 1 0.50000000 0.00000000 0.42378700 1.0
As As7 1 0.00000000 0.50000000 0.08525600 1.0
As As8 1 0.00000000 0.50000000 0.57621300 1.0
Ru Ru9 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru10 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru11 1 0.00000000 0.00000000 0.50000000 1.0
O O12 1 0.50000000 0.50000000 0.74798600 1.0
O O13 1 0.50000000 0.50000000 0.25201400 1.0
O O14 1 0.00000000 0.00000000 0.74924000 1.0
O O15 1 0.00000000 0.00000000 0.25076000 1.0
|
[
[
2.05999,
0,
3.177633672192
],
[
2.05999,
0,
11.826108615156
],
[
-1.261380079887778e-16,
2.05999,
14.207004327808
],
[
-1.261380079887778e-16,
2.05999,
5.558529384844
],
[
2.05999,
2.05999,
2.522760159775556e-16
],
[
2.05999,
0,
15.902493302672
],
[
2.05999,
0,
7.367383584106
],
[
-1.261380079887778e-16,
2.05999,
1.482144697328
],
[
-1.261380079887778e-16,
2.05999,
10.017254415894
],
[
2.05999,
2.05999,
8.692319
],
[
0,
0,
0
],
[
0,
0,
8.692319
],
[
2.05999,
2.05999,
13.003465839068
],
[
2.05999,
2.05999,
4.3811721609320005
],
[
0,
0,
13.025266175119999
],
[
0,
0,
4.359371824879999
]
] |
[
[
4.11998,
0,
2.522760159775556e-16
],
[
-2.522760159775556e-16,
4.11998,
2.522760159775556e-16
],
[
0,
0,
17.384638
]
] |
[
59,
59,
59,
59,
26,
33,
33,
33,
33,
44,
44,
44,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.853681
| 0
| 0.050418
| 115
| 115
|
[
"As",
"Fe",
"O",
"Pr",
"Ru"
] |
mp-865420
|
mp-865420
|
Lu2CuTc
|
# generated using pymatgen
data_Lu2CuTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72572614
_cell_length_b 4.72572614
_cell_length_c 4.72572614
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2CuTc
_chemical_formula_sum 'Lu2 Cu1 Tc1'
_cell_volume 74.62608409
_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 0.25000000 0.25000000 0.25000000 1
Lu Lu1 1 0.75000000 0.75000000 0.75000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Tc Tc3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Lu2CuTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68318600
_cell_length_b 6.68318600
_cell_length_c 6.68318600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2CuTc
_chemical_formula_sum 'Lu8 Cu4 Tc4'
_cell_volume 298.50433625
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.75000000 0.25000000 0.75000000 1.0
Lu Lu1 1 0.75000000 0.25000000 0.25000000 1.0
Lu Lu2 1 0.75000000 0.75000000 0.25000000 1.0
Lu Lu3 1 0.75000000 0.75000000 0.75000000 1.0
Lu Lu4 1 0.25000000 0.25000000 0.25000000 1.0
Lu Lu5 1 0.25000000 0.25000000 0.75000000 1.0
Lu Lu6 1 0.25000000 0.75000000 0.75000000 1.0
Lu Lu7 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Tc Tc12 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc13 1 0.00000000 0.50000000 0.50000000 1.0
Tc Tc14 1 0.50000000 0.00000000 0.50000000 1.0
Tc Tc15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.092598888568175,
2.8939044267830845,
7.088589209999999
],
[
1.3641996295227252,
0.9646348089276953,
2.3628630700000004
],
[
2.7283992590454504,
1.9292696178553896,
4.72572614
],
[
0,
0,
0
]
] |
[
[
4.092598888568176,
0,
2.3628630700000004
],
[
1.3641996295227243,
3.8585392357107793,
2.36286307
],
[
0,
0,
4.725726139999999
]
] |
[
71,
71,
29,
43
] |
[
1,
1,
1
] | -0.184575
| 0
| 0.029927
| 225
| 225
|
[
"Cu",
"Lu",
"Tc"
] |
mp-1206983
|
mp-1206983
|
Ho3PbC
|
# generated using pymatgen
data_Ho3PbC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88794700
_cell_length_b 4.88794700
_cell_length_c 4.88794700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3PbC
_chemical_formula_sum 'Ho3 Pb1 C1'
_cell_volume 116.78295620
_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 0.00000000 1
Ho Ho1 1 0.00000000 0.50000000 0.00000000 1
Ho Ho2 1 0.00000000 0.00000000 0.50000000 1
Pb Pb3 1 0.50000000 0.50000000 0.50000000 1
C C4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ho3PbC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88794700
_cell_length_b 4.88794700
_cell_length_c 4.88794700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3PbC
_chemical_formula_sum 'Ho3 Pb1 C1'
_cell_volume 116.78295620
_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 0.00000000 1.0
Ho Ho1 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho2 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb3 1 0.50000000 0.50000000 0.50000000 1.0
C C4 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.4439735,
0,
1.496502161987977e-16
],
[
-1.496502161987977e-16,
2.4439735,
1.496502161987977e-16
],
[
0,
0,
2.4439735
],
[
2.4439735,
2.4439735,
2.4439735000000002
],
[
0,
0,
0
]
] |
[
[
4.887947,
0,
2.993004323975954e-16
],
[
-2.993004323975954e-16,
4.887947,
2.993004323975954e-16
],
[
0,
0,
4.887947
]
] |
[
67,
67,
67,
82,
6
] |
[
1,
1,
1
] | -0.549701
| 0
| 0
| 221
| 221
|
[
"C",
"Ho",
"Pb"
] |
mp-20115
|
mp-20115
|
Eu(SiPd)2
|
# generated using pymatgen
data_Eu(SiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84124412
_cell_length_b 5.84124412
_cell_length_c 5.84124412
_cell_angle_alpha 137.35721353
_cell_angle_beta 137.35721353
_cell_angle_gamma 61.88889601
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(SiPd)2
_chemical_formula_sum 'Eu1 Si2 Pd2'
_cell_volume 90.39407060
_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
Si Si1 1 0.61977000 0.61977000 0.00000000 1
Si Si2 1 0.38023000 0.38023000 0.00000000 1
Pd Pd3 1 0.25000000 0.75000000 0.50000000 1
Pd Pd4 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_Eu(SiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24774200
_cell_length_b 4.24774200
_cell_length_c 10.01967600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(SiPd)2
_chemical_formula_sum 'Eu2 Si4 Pd4'
_cell_volume 180.78814148
_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 0.00000000 1.0
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.88023000 1.0
Si Si3 1 0.00000000 0.00000000 0.61977000 1.0
Si Si4 1 0.00000000 0.00000000 0.38023000 1.0
Si Si5 1 0.50000000 0.50000000 0.11977000 1.0
Pd Pd6 1 0.00000000 0.50000000 0.75000000 1.0
Pd Pd7 1 0.50000000 0.00000000 0.75000000 1.0
Pd Pd8 1 0.50000000 0.00000000 0.25000000 1.0
Pd Pd9 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.078818553834168,
2.423808244621125,
-0.5152270409677907
],
[
1.2753588891433365,
1.4870106795299711,
3.2675209738458086
],
[
0.5371293038670166,
2.9331141931133216,
1.3761469663995074
],
[
2.817048139110488,
0.977704731037774,
1.3761469664785089
]
] |
[
[
3.9570075567322234,
0,
-1.5444750934819906
],
[
-0.6028301137547193,
3.910818924151095,
-1.5444750936399931
],
[
0,
0,
5.84124412
]
] |
[
63,
14,
14,
46,
46
] |
[
1,
1,
1
] | -0.78867
| 0
| 0
| 139
| 139
|
[
"Eu",
"Pd",
"Si"
] |
mp-1104517
|
mp-1104517
|
Yb3Ga9Pt2
|
# generated using pymatgen
data_Yb3Ga9Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15825496
_cell_length_b 8.15825496
_cell_length_c 8.15825496
_cell_angle_alpha 149.44334390
_cell_angle_beta 106.91890144
_cell_angle_gamma 81.24876497
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3Ga9Pt2
_chemical_formula_sum 'Yb3 Ga9 Pt2'
_cell_volume 258.63488634
_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 0.50000000 0.50000000 0.00000000 1
Yb Yb1 1 0.20173300 0.20173300 0.00000000 1
Yb Yb2 1 0.79826700 0.79826700 0.00000000 1
Ga Ga3 1 0.64368800 0.36359200 0.28009600 1
Ga Ga4 1 0.35631200 0.63640800 0.71990400 1
Ga Ga5 1 0.08349500 0.36359200 0.71990400 1
Ga Ga6 1 0.91650500 0.63640800 0.28009600 1
Ga Ga7 1 0.52367200 0.15673200 0.36694000 1
Ga Ga8 1 0.47632800 0.84326800 0.63306000 1
Ga Ga9 1 0.78979200 0.15673200 0.63306000 1
Ga Ga10 1 0.21020800 0.84326800 0.36694000 1
Ga Ga11 1 0.00000000 0.50000000 0.50000000 1
Pt Pt12 1 0.18182900 0.00000000 0.18182900 1
Pt Pt13 1 0.81817100 0.00000000 0.81817100 1
|
# generated using pymatgen
data_Yb3Ga9Pt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29953400
_cell_length_b 9.71471200
_cell_length_c 12.38413800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3Ga9Pt2
_chemical_formula_sum 'Yb6 Ga18 Pt4'
_cell_volume 517.26977296
_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 0.00000000 1.0
Yb Yb1 1 0.50000000 0.50000000 0.29826700 1.0
Yb Yb2 1 0.50000000 0.50000000 0.70173300 1.0
Yb Yb3 1 0.00000000 0.00000000 0.50000000 1.0
Yb Yb4 1 0.00000000 0.00000000 0.79826700 1.0
Yb Yb5 1 0.00000000 0.00000000 0.20173300 1.0
Ga Ga6 1 0.50000000 0.78009600 0.13640800 1.0
Ga Ga7 1 0.50000000 0.21990400 0.86359200 1.0
Ga Ga8 1 0.50000000 0.21990400 0.13640800 1.0
Ga Ga9 1 0.50000000 0.78009600 0.86359200 1.0
Ga Ga10 1 0.00000000 0.36694000 0.84326800 1.0
Ga Ga11 1 0.00000000 0.63306000 0.15673200 1.0
Ga Ga12 1 0.00000000 0.63306000 0.84326800 1.0
Ga Ga13 1 0.00000000 0.36694000 0.15673200 1.0
Ga Ga14 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga15 1 0.00000000 0.28009600 0.63640800 1.0
Ga Ga16 1 0.00000000 0.71990400 0.36359200 1.0
Ga Ga17 1 0.00000000 0.71990400 0.63640800 1.0
Ga Ga18 1 0.00000000 0.28009600 0.36359200 1.0
Ga Ga19 1 0.50000000 0.86694000 0.34326800 1.0
Ga Ga20 1 0.50000000 0.13306000 0.65673200 1.0
Ga Ga21 1 0.50000000 0.13306000 0.34326800 1.0
Ga Ga22 1 0.50000000 0.86694000 0.65673200 1.0
Ga Ga23 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt24 1 0.00000000 0.18182900 0.00000000 1.0
Pt Pt25 1 0.00000000 0.81817100 0.00000000 1.0
Pt Pt26 1 0.50000000 0.68182900 0.50000000 1.0
Pt Pt27 1 0.50000000 0.31817100 0.50000000 1.0
|
[
[
2.863781997745967,
3.82177800500393,
5.832707492027419
],
[
2.097955075997292,
6.101598525440944,
8.636265216684208
],
[
3.6296089194946424,
1.541957484566916,
3.029149767370632
],
[
2.9560906314029753,
7.005349657396243,
5.494781812327582
],
[
2.7714733640889593,
0.6382063526116167,
6.170633171727255
],
[
2.0709899899010247,
2.7234907290379207,
8.734971498202846
],
[
3.6565740055909095,
4.92006528096994,
2.9304434858519928
],
[
0.9821839847051107,
1.6067366217517325,
4.562652064414614
],
[
4.745380010786824,
6.036819388256127,
7.102762919640224
],
[
1.4026503229668263,
3.640839747135024,
3.023398719785853
],
[
4.324913672525108,
4.002716262872835,
8.642016264268985
],
[
2.0737881260683113,
1.9293741386284074e-16,
8.724736172000291
],
[
0.28728759138655285,
1.3898201457437191,
7.106545594505008
],
[
1.2927001519687584,
6.25373586426414,
3.425906965962414
]
] |
[
[
4.1475762521366235,
0,
1.1329624235874176
],
[
1.579987743355311,
7.64355601000786,
2.3741976002608385
],
[
0,
0,
8.158254960206582
]
] |
[
70,
70,
70,
31,
31,
31,
31,
31,
31,
31,
31,
31,
78,
78
] |
[
1,
1,
1
] | -0.641076
| 0
| 0
| 71
| 71
|
[
"Ga",
"Pt",
"Yb"
] |
mp-567807
|
mp-567807
|
TmZrSb
|
# generated using pymatgen
data_TmZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75117031
_cell_length_b 8.75117031
_cell_length_c 8.75117031
_cell_angle_alpha 151.83238088
_cell_angle_beta 151.83238088
_cell_angle_gamma 40.25813271
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmZrSb
_chemical_formula_sum 'Tm2 Zr2 Sb2'
_cell_volume 149.04494511
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.32433600 0.32433600 0.00000000 1
Tm Tm1 1 0.67566400 0.67566400 0.00000000 1
Zr Zr2 1 0.00000000 0.50000000 0.50000000 1
Zr Zr3 1 0.50000000 0.00000000 0.50000000 1
Sb Sb4 1 0.13530700 0.13530700 0.00000000 1
Sb Sb5 1 0.86469300 0.86469300 0.00000000 1
|
# generated using pymatgen
data_TmZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25903600
_cell_length_b 4.25903600
_cell_length_c 16.43329401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmZrSb
_chemical_formula_sum 'Tm4 Zr4 Sb4'
_cell_volume 298.08989057
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.67566400 1.0
Tm Tm1 1 0.50000000 0.50000000 0.82433600 1.0
Tm Tm2 1 0.50000000 0.50000000 0.17566400 1.0
Tm Tm3 1 0.00000000 0.00000000 0.32433600 1.0
Zr Zr4 1 0.00000000 0.50000000 0.00000000 1.0
Zr Zr5 1 0.50000000 0.00000000 0.00000000 1.0
Zr Zr6 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr7 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb8 1 0.00000000 0.00000000 0.86469300 1.0
Sb Sb9 1 0.50000000 0.50000000 0.63530700 1.0
Sb Sb10 1 0.50000000 0.50000000 0.36469300 1.0
Sb Sb11 1 0.00000000 0.00000000 0.13530700 1.0
|
[
[
1.2555043427714776,
1.3371795486673823,
5.0043569007092765
],
[
2.615494691475346,
2.785642304803655,
1.674017769525039
],
[
-0.1300069113516718,
2.061410926735519,
8.232971399958181
],
[
1.80549260577174,
4.122821853471038,
7.196573580075339
],
[
0.5237732663268351,
0.5578466565276057,
2.0877254426405645
],
[
3.3472257679199884,
3.5649751969434313,
4.590649227593751
]
] |
[
[
4.131012856950167,
0,
-1.0363978196820485
],
[
-0.2600138227033436,
4.122821853471038,
-1.0363978200836361
],
[
0,
0,
8.75117031
]
] |
[
69,
69,
40,
40,
51,
51
] |
[
1,
1,
1
] | -0.824256
| 0
| 0
| 139
| 139
|
[
"Tm",
"Zr",
"Sb"
] |
mp-1179773
|
mp-1179773
|
Sr2(PPd)3
|
# generated using pymatgen
data_Sr2(PPd)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.56783261
_cell_length_b 17.56783261
_cell_length_c 17.56783261
_cell_angle_alpha 166.18620782
_cell_angle_beta 166.07034985
_cell_angle_gamma 19.66626351
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2(PPd)3
_chemical_formula_sum 'Sr4 P6 Pd6'
_cell_volume 311.61083313
_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 0.57277000 0.57277000 0.00000000 1
Sr Sr1 1 0.42723000 0.42723000 0.00000000 1
Sr Sr2 1 0.67766000 0.17766000 0.50000000 1
Sr Sr3 1 0.32234000 0.82234000 0.50000000 1
P P4 1 0.14599900 0.64599900 0.50000000 1
P P5 1 0.85400100 0.35400100 0.50000000 1
P P6 1 0.78869000 0.28869000 0.50000000 1
P P7 1 0.21131000 0.71131000 0.50000000 1
P P8 1 0.04031900 0.04031900 0.00000000 1
P P9 1 0.95968100 0.95968100 0.00000000 1
Pd Pd10 1 0.00000000 0.50000000 0.50000000 1
Pd Pd11 1 0.75061100 0.75061100 0.00000000 1
Pd Pd12 1 0.24938900 0.24938900 0.00000000 1
Pd Pd13 1 0.11016000 0.11016000 0.00000000 1
Pd Pd14 1 0.88984000 0.88984000 0.00000000 1
Pd Pd15 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Sr2(PPd)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22528600
_cell_length_b 4.26055000
_cell_length_c 34.61949801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2(PPd)3
_chemical_formula_sum 'Sr8 P12 Pd12'
_cell_volume 623.22166676
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.42723000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.07277000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.32234000 1.0
Sr Sr3 1 0.00000000 0.50000000 0.17766000 1.0
Sr Sr4 1 0.50000000 0.50000000 0.92723000 1.0
Sr Sr5 1 0.00000000 0.00000000 0.57277000 1.0
Sr Sr6 1 0.00000000 0.50000000 0.82234000 1.0
Sr Sr7 1 0.50000000 0.00000000 0.67766000 1.0
P P8 1 0.00000000 0.50000000 0.35400100 1.0
P P9 1 0.50000000 0.00000000 0.14599900 1.0
P P10 1 0.50000000 0.00000000 0.21131000 1.0
P P11 1 0.00000000 0.50000000 0.28869000 1.0
P P12 1 0.50000000 0.50000000 0.45968100 1.0
P P13 1 0.00000000 0.00000000 0.04031900 1.0
P P14 1 0.50000000 0.00000000 0.85400100 1.0
P P15 1 0.00000000 0.50000000 0.64599900 1.0
P P16 1 0.00000000 0.50000000 0.71131000 1.0
P P17 1 0.50000000 0.00000000 0.78869000 1.0
P P18 1 0.00000000 0.00000000 0.95968100 1.0
P P19 1 0.50000000 0.50000000 0.54031900 1.0
Pd Pd20 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd21 1 0.00000000 0.00000000 0.24938900 1.0
Pd Pd22 1 0.50000000 0.50000000 0.25061100 1.0
Pd Pd23 1 0.50000000 0.50000000 0.38984000 1.0
Pd Pd24 1 0.00000000 0.00000000 0.11016000 1.0
Pd Pd25 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd26 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd27 1 0.50000000 0.50000000 0.74938900 1.0
Pd Pd28 1 0.00000000 0.00000000 0.75061100 1.0
Pd Pd29 1 0.00000000 0.00000000 0.88984000 1.0
Pd Pd30 1 0.50000000 0.50000000 0.61016000 1.0
Pd Pd31 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
1.7653313937177384,
1.8066050281127646,
14.573205638776336
],
[
2.3667084764171724,
2.4220423705080365,
1.9698754014269184
],
[
3.429233018184256,
1.3630622024714292,
10.741253221213045
],
[
0.7028068519506545,
2.865585196149372,
5.80182781899021
],
[
1.4314548946901149,
3.6112691070695635,
11.8169804429807
],
[
2.7005849754447957,
0.6173782915512379,
4.726100597222554
],
[
2.9704526314031767,
0.8935554818025612,
6.953918478630977
],
[
1.1615872387317339,
3.3350919168182402,
9.589162561572277
],
[
3.965440154610941,
4.05815256415581,
15.16776311274071
],
[
0.16659971552396943,
0.17049483446499208,
1.3753179274625449
],
[
2.0347285836899416,
4.228647398620802,
16.797139724996725
],
[
1.030485291173075,
1.054578146094643,
8.506886644310539
],
[
3.1015545789618355,
3.1740692525261585,
8.036194395892716
],
[
3.6768543580408486,
3.7628196011887343,
12.785422792496865
],
[
0.4551855120940619,
0.46582779743206765,
3.7576582477063916
],
[
4.163331221512424,
2.114323699310401,
16.80139814030816
]
] |
[
[
4.194622572889938,
0,
-0.5081173695869411
],
[
-0.06258270275502763,
4.228647398620802,
-0.5166342002098039
],
[
0,
0,
17.56783261
]
] |
[
38,
38,
38,
38,
15,
15,
15,
15,
15,
15,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.898721
| 0
| 0.009846
| 71
| 71
|
[
"P",
"Pd",
"Sr"
] |
mp-1206729
|
mp-1206729
|
NbGa(PbO3)2
|
# generated using pymatgen
data_NbGa(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68976583
_cell_length_b 5.68976583
_cell_length_c 5.68976583
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbGa(PbO3)2
_chemical_formula_sum 'Nb1 Ga1 Pb2 O6'
_cell_volume 130.24713527
_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 0.00000000 0.00000000 1
Ga Ga1 1 0.50000000 0.50000000 0.50000000 1
Pb Pb2 1 0.25000000 0.25000000 0.25000000 1
Pb Pb3 1 0.75000000 0.75000000 0.75000000 1
O O4 1 0.74930200 0.25069800 0.25069800 1
O O5 1 0.25069800 0.74930200 0.74930200 1
O O6 1 0.25069800 0.74930200 0.25069800 1
O O7 1 0.74930200 0.25069800 0.74930200 1
O O8 1 0.25069800 0.25069800 0.74930200 1
O O9 1 0.74930200 0.74930200 0.25069800 1
|
# generated using pymatgen
data_NbGa(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04654400
_cell_length_b 8.04654400
_cell_length_c 8.04654400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbGa(PbO3)2
_chemical_formula_sum 'Nb4 Ga4 Pb8 O24'
_cell_volume 520.98854177
_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
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb1 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb2 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb3 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.00000000 0.00000000 1.0
Pb Pb8 1 0.75000000 0.25000000 0.75000000 1.0
Pb Pb9 1 0.75000000 0.25000000 0.25000000 1.0
Pb Pb10 1 0.75000000 0.75000000 0.25000000 1.0
Pb Pb11 1 0.75000000 0.75000000 0.75000000 1.0
Pb Pb12 1 0.25000000 0.25000000 0.25000000 1.0
Pb Pb13 1 0.25000000 0.25000000 0.75000000 1.0
Pb Pb14 1 0.25000000 0.75000000 0.75000000 1.0
Pb Pb15 1 0.25000000 0.75000000 0.25000000 1.0
O O16 1 0.00000000 0.25069800 0.00000000 1.0
O O17 1 0.00000000 0.74930200 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.75069800 1.0
O O19 1 0.00000000 0.50000000 0.24930200 1.0
O O20 1 0.75069800 0.50000000 0.00000000 1.0
O O21 1 0.74930200 0.00000000 0.00000000 1.0
O O22 1 0.00000000 0.75069800 0.50000000 1.0
O O23 1 0.00000000 0.24930200 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.25069800 1.0
O O25 1 0.00000000 0.00000000 0.74930200 1.0
O O26 1 0.75069800 0.00000000 0.50000000 1.0
O O27 1 0.74930200 0.50000000 0.50000000 1.0
O O28 1 0.50000000 0.25069800 0.50000000 1.0
O O29 1 0.50000000 0.74930200 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.25069800 1.0
O O31 1 0.50000000 0.50000000 0.74930200 1.0
O O32 1 0.25069800 0.50000000 0.50000000 1.0
O O33 1 0.24930200 0.00000000 0.50000000 1.0
O O34 1 0.50000000 0.75069800 0.00000000 1.0
O O35 1 0.50000000 0.24930200 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.75069800 1.0
O O37 1 0.50000000 0.00000000 0.24930200 1.0
O O38 1 0.25069800 0.00000000 0.00000000 1.0
O O39 1 0.24930200 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.2849878335764346,
2.3228371732372026,
5.68976583
],
[
4.9274817503646515,
3.484255759855804,
8.534648745
],
[
1.6424939167882173,
1.1614185866186018,
2.844882915000001
],
[
2.4660337966901626,
3.481013079161965,
4.271295829049341
],
[
4.103941870462706,
1.1646612673124408,
7.10823583095066
],
[
2.4660337966901626,
3.481013079161965,
7.108235830950661
],
[
4.103941870462706,
1.1646612673124408,
4.271295829049341
],
[
1.6470797598038893,
1.1646612673124408,
5.68976583
],
[
4.9228959073489795,
3.481013079161965,
5.689765830000002
]
] |
[
[
4.9274817503646515,
0,
2.8448829150000003
],
[
1.6424939167882173,
4.645674346474405,
2.8448829150000003
],
[
0,
0,
5.68976583
]
] |
[
41,
31,
82,
82,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.202709
| 2.9382
| 0.070758
| 225
| 225
|
[
"Ga",
"Nb",
"O",
"Pb"
] |
mp-757192
|
mp-757192
|
SnP2O7
|
# generated using pymatgen
data_SnP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17459700
_cell_length_b 6.85475535
_cell_length_c 8.45931602
_cell_angle_alpha 68.92982937
_cell_angle_beta 87.72572112
_cell_angle_gamma 87.89461061
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnP2O7
_chemical_formula_sum 'Sn2 P4 O14'
_cell_volume 279.69361379
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.24499800 0.21075600 0.73376300 1
Sn Sn1 1 0.75500200 0.78924400 0.26623700 1
P P2 1 0.23917100 0.11048200 0.16911500 1
P P3 1 0.27591500 0.45547700 0.30910400 1
P P4 1 0.72408500 0.54452300 0.69089600 1
P P5 1 0.76082900 0.88951800 0.83088500 1
O O6 1 0.17525200 0.30173800 0.47924300 1
O O7 1 0.04433300 0.94147600 0.77610700 1
O O8 1 0.09771200 0.64563300 0.23005000 1
O O9 1 0.28062200 0.33724700 0.17655900 1
O O10 1 0.30299900 0.13878900 0.98627600 1
O O11 1 0.42717300 0.95582800 0.29224100 1
O O12 1 0.44419600 0.48255700 0.68555100 1
O O13 1 0.55580400 0.51744300 0.31444900 1
O O14 1 0.57282700 0.04417200 0.70775900 1
O O15 1 0.69700100 0.86121100 0.01372400 1
O O16 1 0.71937800 0.66275300 0.82344100 1
O O17 1 0.90228800 0.35436700 0.76995000 1
O O18 1 0.95566700 0.05852400 0.22389300 1
O O19 1 0.82474800 0.69826200 0.52075700 1
|
# generated using pymatgen
data_SnP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17459700
_cell_length_b 6.85475535
_cell_length_c 8.45931602
_cell_angle_alpha 68.92982937
_cell_angle_beta 87.72572112
_cell_angle_gamma 87.89461061
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnP2O7
_chemical_formula_sum 'Sn2 P4 O14'
_cell_volume 279.69361350
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.24499800 0.21075600 0.73376300 1.0
Sn Sn1 1 0.75500200 0.78924400 0.26623700 1.0
P P2 1 0.23917100 0.11048200 0.16911500 1.0
P P3 1 0.27591500 0.45547700 0.30910400 1.0
P P4 1 0.72408500 0.54452300 0.69089600 1.0
P P5 1 0.76082900 0.88951800 0.83088500 1.0
O O6 1 0.17525200 0.30173800 0.47924300 1.0
O O7 1 0.04433300 0.94147600 0.77610700 1.0
O O8 1 0.09771200 0.64563300 0.23005000 1.0
O O9 1 0.28062200 0.33724700 0.17655900 1.0
O O10 1 0.30299900 0.13878900 0.98627600 1.0
O O11 1 0.42717300 0.95582800 0.29224100 1.0
O O12 1 0.44419600 0.48255700 0.68555100 1.0
O O13 1 0.55580400 0.51744300 0.31444900 1.0
O O14 1 0.57282700 0.04417200 0.70775900 1.0
O O15 1 0.69700100 0.86121100 0.01372400 1.0
O O16 1 0.71937800 0.66275300 0.82344100 1.0
O O17 1 0.90228800 0.35436700 0.76995000 1.0
O O18 1 0.95566700 0.05852400 0.22389300 1.0
O O19 1 0.82474800 0.69826200 0.52075700 1.0
|
[
[
1.2992565373344118,
1.3476991033762111,
6.776820859562723
],
[
4.025420133565718,
5.046895135346346,
4.352200148370552
],
[
1.2536701079306567,
0.7064875606825455,
1.7519771835261861
],
[
1.4968386600334846,
2.9125906000706343,
3.793925526913127
],
[
3.827838010866645,
3.4820036386519226,
7.335095481020148
],
[
4.071006562969473,
5.688106678040012,
9.377043824407089
],
[
0.9526587671622757,
1.929492076403667,
4.833646197141319
],
[
0.37435855094448767,
6.0203570054955575,
8.894573961881239
],
[
0.6047499234181736,
4.128561062129161,
3.5572025995018492
],
[
1.5029504802828149,
2.156557723226466,
2.3822907297425067
],
[
1.588057807724899,
0.887499339798065,
8.74746571109476
],
[
2.3560532613842566,
6.112132222009704,
4.915381232456915
],
[
2.371113643302115,
3.085756212055241,
7.079700157391889
],
[
2.9535630275980145,
3.308838026667316,
4.0493208505413865
],
[
2.9686234095158732,
0.2824620167128528,
6.21363977547636
],
[
3.736618863175231,
5.507094898924492,
2.3815552968385165
],
[
3.8217261906173148,
4.238036515496091,
8.74673027819077
],
[
4.719926747481956,
2.266033176593396,
7.571818408431427
],
[
4.950318119955643,
0.3742372332269989,
2.2344470460520363
],
[
4.372017903737854,
4.465102162318891,
6.295374810791956
]
] |
[
[
5.170521023368496,
0,
0.20534473286016736
],
[
0.15415564753163344,
6.394594238722557,
2.464360255073109
],
[
0,
0,
8.45931602
]
] |
[
50,
50,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.526976
| 3.9374
| 0
| 2
| 2
|
[
"O",
"P",
"Sn"
] |
mp-647029
|
mp-647029
|
Gd3P4Pd7
|
# generated using pymatgen
data_Gd3P4Pd7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01058943
_cell_length_b 8.01058943
_cell_length_c 9.48086331
_cell_angle_alpha 55.46541266
_cell_angle_beta 55.46541266
_cell_angle_gamma 29.15705737
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3P4Pd7
_chemical_formula_sum 'Gd3 P4 Pd7'
_cell_volume 240.23282817
_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 0.68051300 0.68051300 0.82256400 1
Gd Gd1 1 0.31948700 0.31948700 0.17743600 1
Gd Gd2 1 0.00000000 0.00000000 0.50000000 1
P P3 1 0.34074100 0.34074100 0.75401500 1
P P4 1 0.65925900 0.65925900 0.24598500 1
P P5 1 0.10560500 0.10560500 0.67959700 1
P P6 1 0.89439500 0.89439500 0.32040300 1
Pd Pd7 1 0.69471800 0.69471800 0.47070400 1
Pd Pd8 1 0.50923900 0.50923900 0.21655000 1
Pd Pd9 1 0.16797100 0.16797100 0.07826200 1
Pd Pd10 1 0.30528200 0.30528200 0.52929600 1
Pd Pd11 1 0.83202900 0.83202900 0.92173800 1
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1
Pd Pd13 1 0.49076100 0.49076100 0.78345000 1
|
# generated using pymatgen
data_Gd3P4Pd7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.50535400
_cell_length_b 4.03263800
_cell_length_c 9.48086331
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.85691872
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd3P4Pd7
_chemical_formula_sum 'Gd6 P8 Pd14'
_cell_volume 480.46565677
_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 0.31948700 0.00000000 0.82256400 1.0
Gd Gd1 1 0.68051300 0.00000000 0.17743600 1.0
Gd Gd2 1 0.00000000 0.00000000 0.50000000 1.0
Gd Gd3 1 0.81948700 0.50000000 0.82256400 1.0
Gd Gd4 1 0.18051300 0.50000000 0.17743600 1.0
Gd Gd5 1 0.50000000 0.50000000 0.50000000 1.0
P P6 1 0.15925900 0.50000000 0.75401500 1.0
P P7 1 0.84074100 0.50000000 0.24598500 1.0
P P8 1 0.89439500 0.00000000 0.67959700 1.0
P P9 1 0.10560500 0.00000000 0.32040300 1.0
P P10 1 0.65925900 0.00000000 0.75401500 1.0
P P11 1 0.34074100 0.00000000 0.24598500 1.0
P P12 1 0.39439500 0.50000000 0.67959700 1.0
P P13 1 0.60560500 0.50000000 0.32040300 1.0
Pd Pd14 1 0.80528200 0.50000000 0.47070400 1.0
Pd Pd15 1 0.99076100 0.50000000 0.21655000 1.0
Pd Pd16 1 0.83202900 0.00000000 0.07826200 1.0
Pd Pd17 1 0.19471800 0.50000000 0.52929600 1.0
Pd Pd18 1 0.16797100 0.00000000 0.92173800 1.0
Pd Pd19 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd20 1 0.00923900 0.50000000 0.78345000 1.0
Pd Pd21 1 0.30528200 0.00000000 0.47070400 1.0
Pd Pd22 1 0.49076100 0.00000000 0.21655000 1.0
Pd Pd23 1 0.33202900 0.50000000 0.07826200 1.0
Pd Pd24 1 0.69471800 0.00000000 0.52929600 1.0
Pd Pd25 1 0.66797100 0.50000000 0.92173800 1.0
Pd Pd26 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd27 1 0.50923900 0.00000000 0.78345000 1.0
|
[
[
3.8310398710850535,
6.085062093439145,
9.542922240298457
],
[
1.5123722760368299,
1.368376856891136,
2.2480249615998043
],
[
0.7166399575071531,
3.7267194751651394,
5.402260874897959
],
[
2.141433178765889,
4.207488647778293,
7.997444037064765
],
[
3.201978968355995,
3.245950302551987,
3.7935031648334974
],
[
0.5694336481318778,
0.813863359303414,
5.985777990997417
],
[
4.773978498990005,
6.6395755910268655,
5.8051692109008455
],
[
2.9168977729392123,
1.0424379715931935,
4.923548186067666
],
[
3.0876108308945547,
5.701672100712056,
4.246851706946833
],
[
1.4963984622550623,
4.366194723347676,
2.311344215989129
],
[
2.4265143741826702,
6.411000978737086,
6.867399015830595
],
[
3.847013684866821,
3.0872442269826044,
9.479602985909134
],
[
0,
0,
0
],
[
2.2558013162273296,
1.7517668496182266,
7.544095494951429
]
] |
[
[
3.910132232107577,
0,
0.9864254521023447
],
[
1.4332799150143063,
7.453438950330279,
2.5615424093588173
],
[
0,
0,
8.242979340437099
]
] |
[
64,
64,
64,
15,
15,
15,
15,
46,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.990081
| 0
| 0
| 12
| 12
|
[
"Gd",
"P",
"Pd"
] |
mp-1200
|
mp-1200
|
TbCo5
|
# generated using pymatgen
data_TbCo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93124800
_cell_length_b 4.93124797
_cell_length_c 3.94742500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000023
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCo5
_chemical_formula_sum 'Tb1 Co5'
_cell_volume 83.13008101
_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
Co Co1 1 0.00000000 0.50000000 0.50000000 1
Co Co2 1 0.33333300 0.66666700 0.00000000 1
Co Co3 1 0.66666700 0.33333300 0.00000000 1
Co Co4 1 0.50000000 0.00000000 0.50000000 1
Co Co5 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_TbCo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93124798
_cell_length_b 4.93124798
_cell_length_c 3.94742500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCo5
_chemical_formula_sum 'Tb1 Co5'
_cell_volume 83.13008129
_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 1.0
Co Co1 1 0.00000000 0.50000000 0.50000000 1.0
Co Co2 1 0.33333333 0.66666667 0.00000000 1.0
Co Co3 1 0.66666667 0.33333333 0.00000000 1.0
Co Co4 1 0.50000000 0.00000000 0.50000000 1.0
Co Co5 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.973712500000001,
4.270586030463555,
3.2143229411474294e-8
],
[
1.0900154668204972e-15,
2.84705735364237,
2.1428819864157232e-8
],
[
5.450077334102488e-16,
1.4235286768211852,
2.4656239957144104
],
[
1.9737125000000004,
2.135293015231777,
1.2328120085716152
],
[
1.9737125000000009,
2.135293015231777,
-1.2328119764283847
]
] |
[
[
3.947425,
0,
2.41710069556212e-16
],
[
1.6350232002307459e-15,
4.270586030463555,
-2.4656239528567707
],
[
0,
0,
4.93124797
]
] |
[
65,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.104505
| 0
| 0.017232
| 191
| 191
|
[
"Tb",
"Co"
] |
mp-773100
|
mp-773100
|
La2BiO5
|
# generated using pymatgen
data_La2BiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72205200
_cell_length_b 5.77438933
_cell_length_c 8.80612154
_cell_angle_alpha 71.71955310
_cell_angle_beta 86.36333480
_cell_angle_gamma 86.52153218
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2BiO5
_chemical_formula_sum 'La4 Bi2 O10'
_cell_volume 275.47014334
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.97442200 0.00129900 0.01684900 1
La La1 1 0.98118500 0.67044200 0.66666300 1
La La2 1 0.50798200 0.14722100 0.66582900 1
La La3 1 0.02131100 0.31685800 0.34291300 1
Bi Bi4 1 0.49768300 0.51172200 0.99544100 1
Bi Bi5 1 0.48679100 0.78548300 0.36865700 1
O O6 1 0.71227000 0.34241000 0.83148700 1
O O7 1 0.26868400 0.78488400 0.83232700 1
O O8 1 0.76295500 0.50943800 0.47875000 1
O O9 1 0.74215300 0.79996500 0.89917300 1
O O10 1 0.75976500 0.98950000 0.51474700 1
O O11 1 0.25294800 0.99516600 0.49030200 1
O O12 1 0.24909800 0.23804000 0.04163000 1
O O13 1 0.26408400 0.48755900 0.52407000 1
O O14 1 0.73616100 0.26899500 0.15947700 1
O O15 1 0.28250800 0.65101900 0.17168400 1
|
# generated using pymatgen
data_La2BiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72205200
_cell_length_b 5.77438933
_cell_length_c 8.80612154
_cell_angle_alpha 71.71955310
_cell_angle_beta 86.36333480
_cell_angle_gamma 86.52153218
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2BiO5
_chemical_formula_sum 'La4 Bi2 O10'
_cell_volume 275.47014357
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.97442200 0.00129900 0.01684900 1.0
La La1 1 0.98118500 0.67044200 0.66666667 1.0
La La2 1 0.50798200 0.14722100 0.66582900 1.0
La La3 1 0.02131100 0.31685800 0.34291300 1.0
Bi Bi4 1 0.49768300 0.51172200 0.99544100 1.0
Bi Bi5 1 0.48679100 0.78548300 0.36865700 1.0
O O6 1 0.71227000 0.34241000 0.83148700 1.0
O O7 1 0.26868400 0.78488400 0.83232700 1.0
O O8 1 0.76295500 0.50943800 0.47875000 1.0
O O9 1 0.74215300 0.79996500 0.89917300 1.0
O O10 1 0.75976500 0.98950000 0.51474700 1.0
O O11 1 0.25294800 0.99516600 0.49030200 1.0
O O12 1 0.24909800 0.23804000 0.04163000 1.0
O O13 1 0.26408400 0.48755900 0.52407000 1.0
O O14 1 0.73616100 0.26899500 0.15947700 1.0
O O15 1 0.28250800 0.65101900 0.17168400 1.0
|
[
[
5.564772305890683,
0.007115781647300094,
0.5043887619654754
],
[
5.761271167975474,
3.672608836935465,
7.441197714716814
],
[
2.935581854135538,
0.8064607312526305,
6.3143937373986505
],
[
0.1964570258191771,
1.735713888529802,
3.601375314803282
],
[
2.9627699916828947,
2.803157826112162,
9.873459218255205
],
[
2.9651624606665106,
4.302791005131809,
4.845817808306513
],
[
4.148227725039097,
1.8756849837198035,
8.200878367371075
],
[
1.7195146200357478,
4.299509747851799,
8.84870639780957
],
[
4.477074748759326,
2.7906463208908887,
5.415557745144102
],
[
4.426831661784102,
4.382121836399091,
9.63651898045665
],
[
4.572124668685878,
5.4203740877624655,
6.600903152662818
],
[
1.6792679575397382,
5.451411823569703,
6.21195331065713
],
[
1.4786450346813689,
1.303957400556824,
0.8881561553498623
],
[
1.6230949005842847,
2.670795522845255,
5.59396022741739
],
[
4.267336351918633,
1.473525545970353,
2.158775298859878
],
[
1.7668726851227536,
3.5662117415270664,
2.7935590671691357
]
] |
[
[
5.710529747877714,
0,
0.36294502243135024
],
[
0.23594141969637866,
5.477891953271819,
1.8112436415814894
],
[
0,
0,
8.80612154
]
] |
[
57,
57,
57,
57,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.927419
| 0.8308
| 0.067809
| 1
| 1
|
[
"Bi",
"La",
"O"
] |
mp-752986
|
mp-752986
|
Li4CuNi3O8
|
# generated using pymatgen
data_Li4CuNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57439794
_cell_length_b 5.95081429
_cell_length_c 5.72596483
_cell_angle_alpha 61.90640058
_cell_angle_beta 89.99880493
_cell_angle_gamma 117.92568077
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4CuNi3O8
_chemical_formula_sum 'Li4 Cu1 Ni3 O8'
_cell_volume 142.00086481
_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 0.49998500 0.00000500 0.49999100 1
Li Li1 1 0.99999500 0.00001200 0.49998800 1
Li Li2 1 0.50003100 0.50008900 0.99995400 1
Li Li3 1 0.99994800 0.49993300 0.00002600 1
Cu Cu4 1 0.00011300 0.00000100 0.00001200 1
Ni Ni5 1 0.50000200 0.49998500 0.50001000 1
Ni Ni6 1 0.00001300 0.50001600 0.49998100 1
Ni Ni7 1 0.49995000 0.00000000 0.00000000 1
O O8 1 0.72609000 0.45215900 0.30031500 1
O O9 1 0.27389900 0.54784400 0.69968100 1
O O10 1 0.25307500 0.50612800 0.26715200 1
O O11 1 0.74692200 0.49387200 0.73284400 1
O O12 1 0.75854900 0.00706400 0.77354200 1
O O13 1 0.24854400 0.00704400 0.77357000 1
O O14 1 0.75147400 0.99296400 0.22645000 1
O O15 1 0.24145100 0.99292700 0.22640800 1
|
# generated using pymatgen
data_Li4CuNi3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.51575308
_cell_length_b 5.57439794
_cell_length_c 5.72596483
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.20744713
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4CuNi3O8
_chemical_formula_sum 'Li8 Cu2 Ni6 O16'
_cell_volume 284.00173007
_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 0.50000000 0.00000000 0.50000000 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
Li Li2 1 0.75000000 0.25000000 0.00000000 1.0
Li Li3 1 0.75000000 0.75000000 0.00000000 1.0
Li Li4 1 0.00000000 0.50000000 0.50000000 1.0
Li Li5 1 0.00000000 0.00000000 0.50000000 1.0
Li Li6 1 0.25000000 0.75000000 0.00000000 1.0
Li Li7 1 0.25000000 0.25000000 0.00000000 1.0
Cu Cu8 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni10 1 0.75000000 0.25000000 0.50000000 1.0
Ni Ni11 1 0.75000000 0.75000000 0.50000000 1.0
Ni Ni12 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni13 1 0.25000000 0.75000000 0.50000000 1.0
Ni Ni14 1 0.25000000 0.25000000 0.50000000 1.0
Ni Ni15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.72607900 0.00000000 0.69969700 1.0
O O17 1 0.77392100 0.50000000 0.30030300 1.0
O O18 1 0.75306350 0.50000000 0.73286000 1.0
O O19 1 0.74693650 0.00000000 0.26714000 1.0
O O20 1 0.50353150 0.74498350 0.22647000 1.0
O O21 1 0.50353150 0.25501650 0.22647000 1.0
O O22 1 0.99646850 0.24498350 0.77353000 1.0
O O23 1 0.99646850 0.75501650 0.77353000 1.0
O O24 1 0.22607900 0.50000000 0.69969700 1.0
O O25 1 0.27392100 0.00000000 0.30030300 1.0
O O26 1 0.25306350 0.00000000 0.73286000 1.0
O O27 1 0.24693650 0.50000000 0.26714000 1.0
O O28 1 0.00353150 0.24498350 0.22647000 1.0
O O29 1 0.00353150 0.75501650 0.22647000 1.0
O O30 1 0.49646850 0.74498350 0.77353000 1.0
O O31 1 0.49646850 0.25501650 0.77353000 1.0
|
[
[
1.74776077898631,
2.4223942350477747,
3.2973874461608017
],
[
4.210317683888049,
2.422379700420741,
1.991824893131569
],
[
3.4954729293301514,
4.844652813576569,
-2.3321856515422756
],
[
2.4625745537072574,
0.00012596676762444058,
1.6703059335321762
],
[
0.0005344558822905309,
0.00005813850813429301,
5.950744526818101
],
[
-0.7146219930137228,
2.4224862876856537,
1.6273421427708443
],
[
1.7478587991014316,
2.422345786290996,
0.3217669250052425
],
[
1.032908736798335,
4.84487567785775,
-4.001817414035678
],
[
0.9198657960530505,
1.4549888391958503,
1.7352201799689553
],
[
2.575763802527416,
3.3898674591591886,
-1.0915845389488557
],
[
3.29690801883355,
1.2943182270910538,
0.26840341493350717
],
[
0.19877575557943009,
3.5505380712639862,
0.37522135784707056
],
[
2.595432830393886,
3.7477148216014404,
1.8610783597911642
],
[
0.0836780854526452,
3.7478504781204194,
3.192714290400226
],
[
3.4120354097557914,
1.0971220972508877,
-2.5492357840153126
],
[
0.9003757965384339,
1.0969186124724177,
-1.2173073242073134
]
] |
[
[
4.925075683052275,
0,
-2.6110423033117294
],
[
-1.42938285094365,
4.84487567785775,
-2.6964268144949783
],
[
0,
0,
5.951075271753118
]
] |
[
3,
3,
3,
3,
29,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.4683
| 0.0249
| 0.017754
| 12
| 12
|
[
"Cu",
"Li",
"Ni",
"O"
] |
mp-558066
|
mp-558066
|
NaCaVO4
|
# generated using pymatgen
data_NaCaVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64827869
_cell_length_b 5.64827869
_cell_length_c 7.11104300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.47769935
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCaVO4
_chemical_formula_sum 'Na2 Ca2 V2 O8'
_cell_volume 206.47403347
_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 0.50000000 1
Na Na1 1 0.50000000 0.50000000 0.00000000 1
Ca Ca2 1 0.82722600 0.17277400 0.75000000 1
Ca Ca3 1 0.17277400 0.82722600 0.25000000 1
V V4 1 0.14749400 0.85250600 0.75000000 1
V V5 1 0.85250600 0.14749400 0.25000000 1
O O6 1 0.25543400 0.19102600 0.75000000 1
O O7 1 0.25320600 0.74679400 0.55086600 1
O O8 1 0.80897400 0.74456600 0.75000000 1
O O9 1 0.74679400 0.25320600 0.05086600 1
O O10 1 0.19102600 0.25543400 0.25000000 1
O O11 1 0.25320600 0.74679400 0.94913400 1
O O12 1 0.74679400 0.25320600 0.44913400 1
O O13 1 0.74456600 0.80897400 0.25000000 1
|
# generated using pymatgen
data_NaCaVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11299800
_cell_length_b 9.49965600
_cell_length_c 7.11104300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCaVO4
_chemical_formula_sum 'Na4 Ca4 V4 O16'
_cell_volume 412.94806687
_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 0.00000000 0.50000000 1.0
Na Na1 1 0.50000000 0.00000000 0.00000000 1.0
Na Na2 1 0.00000000 0.50000000 0.50000000 1.0
Na Na3 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca4 1 0.50000000 0.67277400 0.75000000 1.0
Ca Ca5 1 0.50000000 0.32722600 0.25000000 1.0
Ca Ca6 1 0.00000000 0.17277400 0.75000000 1.0
Ca Ca7 1 0.00000000 0.82722600 0.25000000 1.0
V V8 1 0.50000000 0.35250600 0.75000000 1.0
V V9 1 0.50000000 0.64749400 0.25000000 1.0
V V10 1 0.00000000 0.85250600 0.75000000 1.0
V V11 1 0.00000000 0.14749400 0.25000000 1.0
O O12 1 0.22323000 0.96779600 0.75000000 1.0
O O13 1 0.50000000 0.24679400 0.55086600 1.0
O O14 1 0.77677000 0.96779600 0.75000000 1.0
O O15 1 0.50000000 0.75320600 0.05086600 1.0
O O16 1 0.22323000 0.03220400 0.25000000 1.0
O O17 1 0.50000000 0.24679400 0.94913400 1.0
O O18 1 0.50000000 0.75320600 0.44913400 1.0
O O19 1 0.77677000 0.03220400 0.25000000 1.0
O O20 1 0.72323000 0.46779600 0.75000000 1.0
O O21 1 0.00000000 0.74679400 0.55086600 1.0
O O22 1 0.27677000 0.46779600 0.75000000 1.0
O O23 1 0.00000000 0.25320600 0.05086600 1.0
O O24 1 0.72323000 0.53220400 0.25000000 1.0
O O25 1 0.00000000 0.74679400 0.94913400 1.0
O O26 1 0.00000000 0.25320600 0.44913400 1.0
O O27 1 0.27677000 0.53220400 0.25000000 1.0
|
[
[
1.6539881703049888,
2.570313068156662,
3.5555215000000002
],
[
1.6539881703049888,
2.570313068156662,
3.458573209200353e-16
],
[
-0.9600832488904505,
4.252459596237926,
1.7777607500000003
],
[
4.268059589500427,
0.8881665400753982,
5.33328225
],
[
4.470010918176208,
0.7582115113493973,
1.7777607500000003
],
[
-1.1620345775662304,
4.3824146249639275,
5.33328225
],
[
0.4811752947218491,
1.3130906965030578,
1.7777607500000001
],
[
3.62552203934021,
1.3016373814713516,
3.1938111867620003
],
[
2.3122725183030957,
4.1586328879979355,
1.7777607500000003
],
[
-0.3175456987302325,
3.838988754841973,
6.749332686762
],
[
0.9957038223068814,
0.9819932483153893,
5.33328225
],
[
3.62552203934021,
1.3016373814713516,
0.36171031323800007
],
[
-0.3175456987302325,
3.838988754841973,
3.9172318132380006
],
[
2.8268010458881285,
3.827535439810267,
5.33328225
]
] |
[
[
5.64827869,
0,
3.4585732092003526e-16
],
[
-2.340302349390022,
5.140626136313324,
3.4585732092003526e-16
],
[
0,
0,
7.111043
]
] |
[
11,
11,
20,
20,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.697085
| 3.7465
| 0.074791
| 63
| 63
|
[
"Ca",
"Na",
"O",
"V"
] |
mp-1227794
|
mp-1227794
|
BaSrCa2Tl(CuO3)3
|
# generated using pymatgen
data_BaSrCa2Tl(CuO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82763400
_cell_length_b 3.84502379
_cell_length_c 15.79112996
_cell_angle_alpha 90.13949470
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrCa2Tl(CuO3)3
_chemical_formula_sum 'Ba1 Sr1 Ca2 Tl1 Cu3 O9'
_cell_volume 232.40279944
_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 0.50000000 0.51268000 0.83629100 1
Sr Sr1 1 0.50000000 0.51210500 0.16880900 1
Ca Ca2 1 0.50000000 0.50188500 0.60344700 1
Ca Ca3 1 0.50000000 0.50170200 0.39190000 1
Tl Tl4 1 0.00000000 0.07910900 0.00624400 1
Cu Cu5 1 0.00000000 0.00473200 0.70584300 1
Cu Cu6 1 0.00000000 0.00462100 0.28408100 1
Cu Cu7 1 0.00000000 0.00049500 0.49882400 1
O O8 1 0.00000000 0.00724400 0.87308900 1
O O9 1 0.00000000 0.00066600 0.14064000 1
O O10 1 0.00000000 0.50437000 0.69640400 1
O O11 1 0.50000000 0.00414400 0.69575300 1
O O12 1 0.00000000 0.50431600 0.29652400 1
O O13 1 0.50000000 0.00295100 0.29740000 1
O O14 1 0.50000000 0.44207600 0.01037300 1
O O15 1 0.00000000 0.50038400 0.49717400 1
O O16 1 0.50000000 0.00052100 0.49720400 1
|
# generated using pymatgen
data_BaSrCa2Tl(CuO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84502379
_cell_length_b 3.82763400
_cell_length_c 15.79112996
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.13949470
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrCa2Tl(CuO3)3
_chemical_formula_sum 'Ba1 Sr1 Ca2 Tl1 Cu3 O9'
_cell_volume 232.40279966
_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 0.48732000 0.50000000 0.16370900 1.0
Sr Sr1 1 0.48789500 0.50000000 0.83119100 1.0
Ca Ca2 1 0.49811500 0.50000000 0.39655300 1.0
Ca Ca3 1 0.49829800 0.50000000 0.60810000 1.0
Tl Tl4 1 0.92089100 0.00000000 0.99375600 1.0
Cu Cu5 1 0.99526800 0.00000000 0.29415700 1.0
Cu Cu6 1 0.99537900 0.00000000 0.71591900 1.0
Cu Cu7 1 0.99950500 0.00000000 0.50117600 1.0
O O8 1 0.99275600 0.00000000 0.12691100 1.0
O O9 1 0.99933400 0.00000000 0.85936000 1.0
O O10 1 0.49563000 0.00000000 0.30359600 1.0
O O11 1 0.99585600 0.50000000 0.30424700 1.0
O O12 1 0.49568400 0.00000000 0.70347600 1.0
O O13 1 0.99704900 0.50000000 0.70260000 1.0
O O14 1 0.55792400 0.50000000 0.98962700 1.0
O O15 1 0.49961600 0.00000000 0.50282600 1.0
O O16 1 0.99947900 0.50000000 0.50279600 1.0
|
[
[
1.9138169999999999,
1.9712609543371262,
13.20118054156954
],
[
1.9138169999999999,
1.969050072210373,
2.660890916325505
],
[
1.9138169999999999,
1.9297540455400808,
9.524411731818281
],
[
1.9138169999999999,
1.9290504082719138,
6.183847275278255
],
[
-1.862535224219784e-17,
0.30417508550490696,
0.09785925662809299
],
[
-1.114097849929593e-18,
0.01819459865008052,
11.146014246938273
],
[
-1.0879641091556741e-18,
0.017767802274307288,
4.485916731847104
],
[
-1.1654235750531457e-19,
0.001903281135204957,
7.876989977350068
],
[
-1.7055208843808056e-18,
0.02785326978469638,
13.786994052777455
],
[
-1.5680244464351415e-19,
0.002560778254639397,
2.2208582829842913
],
[
-1.1874842192920305e-16,
1.9393089013400489,
10.992284536812676
],
[
1.913817,
0.015933731362200693,
10.98668725005476
],
[
-1.187357082174752e-16,
1.9391012706707538,
4.677727993915182
],
[
1.913817,
0.011346631575737027,
4.696254425065848
],
[
1.913817,
1.6997876992461953,
0.15966300870770112
],
[
-1.178099616524027e-16,
1.9239826819361563,
7.846255028810061
],
[
1.913817,
0.0020032514574581466,
7.85140810342246
]
] |
[
[
3.827634,
0,
2.34374986320379e-16
],
[
-2.354391060713426e-16,
3.8450123943534487,
-0.009361246408714786
],
[
0,
0,
15.79112996
]
] |
[
56,
38,
20,
20,
81,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.047098
| 0
| 0.023381
| 6
| 6
|
[
"Ba",
"Ca",
"Cu",
"O",
"Sr",
"Tl"
] |
mp-12807
|
mp-12807
|
KAlO2
|
# generated using pymatgen
data_KAlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58268100
_cell_length_b 5.58268100
_cell_length_c 7.77767000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAlO2
_chemical_formula_sum 'K4 Al4 O8'
_cell_volume 242.40140767
_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 0.72468500 0.72468500 0.00000000 1
K K1 1 0.77531500 0.22468500 0.25000000 1
K K2 1 0.22468500 0.77531500 0.75000000 1
K K3 1 0.27531500 0.27531500 0.50000000 1
Al Al4 1 0.71248000 0.71248000 0.50000000 1
Al Al5 1 0.21248000 0.78752000 0.25000000 1
Al Al6 1 0.78752000 0.21248000 0.75000000 1
Al Al7 1 0.28752000 0.28752000 0.00000000 1
O O8 1 0.91394000 0.75610300 0.32672100 1
O O9 1 0.08606000 0.24389700 0.82672100 1
O O10 1 0.75610300 0.91394000 0.67327900 1
O O11 1 0.25610300 0.58606000 0.07672100 1
O O12 1 0.74389700 0.41394000 0.57672100 1
O O13 1 0.24389700 0.08606000 0.17327900 1
O O14 1 0.41394000 0.74389700 0.42327900 1
O O15 1 0.58606000 0.25610300 0.92327900 1
|
# generated using pymatgen
data_KAlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58268100
_cell_length_b 5.58268100
_cell_length_c 7.77767000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAlO2
_chemical_formula_sum 'K4 Al4 O8'
_cell_volume 242.40140767
_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 0.72468500 0.72468500 0.00000000 1.0
K K1 1 0.77531500 0.22468500 0.25000000 1.0
K K2 1 0.22468500 0.77531500 0.75000000 1.0
K K3 1 0.27531500 0.27531500 0.50000000 1.0
Al Al4 1 0.71248000 0.71248000 0.50000000 1.0
Al Al5 1 0.21248000 0.78752000 0.25000000 1.0
Al Al6 1 0.78752000 0.21248000 0.75000000 1.0
Al Al7 1 0.28752000 0.28752000 0.00000000 1.0
O O8 1 0.91394000 0.75610300 0.32672100 1.0
O O9 1 0.08606000 0.24389700 0.82672100 1.0
O O10 1 0.75610300 0.91394000 0.67327900 1.0
O O11 1 0.25610300 0.58606000 0.07672100 1.0
O O12 1 0.74389700 0.41394000 0.57672100 1.0
O O13 1 0.24389700 0.08606000 0.17327900 1.0
O O14 1 0.41394000 0.74389700 0.42327900 1.0
O O15 1 0.58606000 0.25610300 0.92327900 1.0
|
[
[
4.045685180485,
4.045685180485,
4.954535406638837e-16
],
[
4.3283363195149995,
1.254344680485,
1.9444175000000004
],
[
1.2543446804849998,
4.3283363195149995,
5.8332525
],
[
1.536995819515,
1.536995819515,
3.888835
],
[
3.9775485588799997,
3.97754855888,
3.8888350000000003
],
[
1.1862080588799997,
4.39647294112,
1.9444175000000004
],
[
4.39647294112,
1.18620805888,
5.8332525
],
[
1.60513244112,
1.60513244112,
1.9657203062251853e-16
],
[
5.1022354731399995,
4.221081852143,
2.54112812007
],
[
0.48044552685999986,
1.361599147857,
6.42996312007
],
[
4.221081852143,
5.1022354731399995,
5.23654187993
],
[
1.429741352143,
3.27178602686,
0.5967106200700002
],
[
4.152939647857,
2.31089497314,
4.485545620070001
],
[
1.361599147857,
0.48044552685999997,
1.34770687993
],
[
2.3108949731399995,
4.152939647857,
3.29212437993
],
[
3.27178602686,
1.4297413521430002,
7.18095937993
]
] |
[
[
5.582681,
0,
3.4184062086553723e-16
],
[
-3.4184062086553723e-16,
5.582681,
3.4184062086553723e-16
],
[
0,
0,
7.77767
]
] |
[
19,
19,
19,
19,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.910688
| 3.7538
| 0.003957
| 92
| 92
|
[
"Al",
"K",
"O"
] |
mvc-15869
|
mvc-15869
|
ZnAgF5
|
# generated using pymatgen
data_ZnAgF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53575892
_cell_length_b 5.50455915
_cell_length_c 8.00070862
_cell_angle_alpha 99.19431190
_cell_angle_beta 105.96769813
_cell_angle_gamma 110.34992077
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAgF5
_chemical_formula_sum 'Zn2 Ag2 F10'
_cell_volume 210.75230591
_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 0.26255400 0.51716900 0.74641000 1
Zn Zn1 1 0.74033300 0.48753800 0.25334300 1
Ag Ag2 1 0.00190800 0.00381900 0.99921900 1
Ag Ag3 1 0.50086500 0.00016600 0.49984600 1
F F4 1 0.43376500 0.18314500 0.25027900 1
F F5 1 0.57090900 0.82150000 0.74864300 1
F F6 1 0.59316500 0.72889200 0.36822200 1
F F7 1 0.86186100 0.22573500 0.13251000 1
F F8 1 0.77070800 0.67721400 0.06481900 1
F F9 1 0.11263800 0.70104700 0.43984100 1
F F10 1 0.23561400 0.33134800 0.93545500 1
F F11 1 0.88884600 0.30112400 0.56088600 1
F F12 1 0.14190100 0.78084700 0.86612600 1
F F13 1 0.40738100 0.27514400 0.63104500 1
|
# generated using pymatgen
data_ZnAgF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50455915
_cell_length_b 5.53575892
_cell_length_c 8.08214018
_cell_angle_alpha 100.12331169
_cell_angle_beta 106.54180501
_cell_angle_gamma 110.34992077
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAgF5
_chemical_formula_sum 'Zn2 Ag2 F10'
_cell_volume 210.75230577
_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 0.77075900 0.51614400 0.25359000 1.0
Zn Zn1 1 0.22924100 0.48385600 0.74641000 1.0
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag3 1 0.50000000 1.00000000 0.50000000 1.0
F F4 1 0.93286600 0.18348600 0.74972100 1.0
F F5 1 0.06713400 0.81651400 0.25027900 1.0
F F6 1 0.36067000 0.22494300 0.63177800 1.0
F F7 1 0.09322500 0.72935100 0.86749000 1.0
F F8 1 0.61239500 0.70588900 0.93518100 1.0
F F9 1 0.26120600 0.67279700 0.56015900 1.0
F F10 1 0.38760500 0.29411100 0.06481900 1.0
F F11 1 0.73879400 0.32720300 0.43984100 1.0
F F12 1 0.90677500 0.27064900 0.13251000 1.0
F F13 1 0.63933000 0.77505700 0.36822200 1.0
|
[
[
1.0037330243038378,
3.574929438230242,
0.481204185659013
],
[
2.214244194732574,
1.2587921046923198,
5.1276193871668765
],
[
3.2206519710122175,
4.838467457769244,
-2.389884578342418
],
[
4.33652303318125,
2.4196651756888663,
2.362082843054479
],
[
3.194851401931374,
2.7449469797874024,
4.417548291135305
],
[
0.02738808329968958,
2.080111693031968,
1.2005906931630201
],
[
0.5794929669480013,
1.9722209056695685,
4.1966690061715735
],
[
3.9037905050549395,
0.6696587650725442,
6.049174181682587
],
[
1.2502981445772556,
1.1115427038056866,
6.84902877493631
],
[
-0.32473929519173866,
4.301679765253136,
2.8673994155695786
],
[
1.9542770373875307,
3.705526931559818,
-1.2357519300785378
],
[
3.5534148612214675,
0.5388431244823944,
2.7292643887893586
],
[
-0.6940796843787239,
4.159821025561102,
-0.42843218333181704
],
[
2.6369880585713887,
2.8728491425196796,
1.4118877231630804
]
] |
[
[
5.433837303862627,
0,
-0.8795360089272407
],
[
-2.196624668053605,
4.847716901617531,
-1.522861690971865
],
[
0,
0,
8.00070862
]
] |
[
30,
30,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.817861
| 0
| 0.0501
| 2
| 2
|
[
"Ag",
"F",
"Zn"
] |
mp-10271
|
mp-10271
|
ZnCo3C
|
# generated using pymatgen
data_ZnCo3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73793900
_cell_length_b 3.73793900
_cell_length_c 3.73793900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCo3C
_chemical_formula_sum 'Zn1 Co3 C1'
_cell_volume 52.22718632
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.00000000 0.50000000 0.50000000 1
Co Co2 1 0.50000000 0.50000000 0.00000000 1
Co Co3 1 0.50000000 0.00000000 0.50000000 1
C C4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_ZnCo3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73793900
_cell_length_b 3.73793900
_cell_length_c 3.73793900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCo3C
_chemical_formula_sum 'Zn1 Co3 C1'
_cell_volume 52.22718632
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.00000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.50000000 0.00000000 1.0
Co Co3 1 0.50000000 0.00000000 0.50000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.1444137579395146e-16,
1.8689695,
1.8689695000000002
],
[
1.8689694999999997,
1.8689695,
2.2888275158790293e-16
],
[
1.8689695,
0,
1.8689695000000002
],
[
1.8689694999999997,
1.8689695,
1.8689695000000002
]
] |
[
[
3.737939,
0,
2.2888275158790293e-16
],
[
-2.2888275158790293e-16,
3.737939,
2.2888275158790293e-16
],
[
0,
0,
3.737939
]
] |
[
30,
27,
27,
27,
6
] |
[
1,
1,
1
] | -0.017678
| 0
| 0.00563
| 221
| 221
|
[
"Zn",
"Co",
"C"
] |
mp-1212787
|
mp-1212787
|
Er2MgTiO6
|
# generated using pymatgen
data_Er2MgTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61004200
_cell_length_b 5.30308500
_cell_length_c 9.30508651
_cell_angle_alpha 55.78864930
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2MgTiO6
_chemical_formula_sum 'Er4 Mg2 Ti2 O12'
_cell_volume 228.93092013
_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 0.06407500 0.72713400 0.75482200 1
Er Er1 1 0.93592500 0.27286600 0.24517800 1
Er Er2 1 0.56407500 0.27286600 0.74517800 1
Er Er3 1 0.43592500 0.72713400 0.25482200 1
Mg Mg4 1 0.50000000 0.50000000 0.00000000 1
Mg Mg5 1 0.00000000 0.50000000 0.50000000 1
Ti Ti6 1 0.50000000 0.00000000 0.50000000 1
Ti Ti7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.44758200 0.87814500 0.74211000 1
O O9 1 0.55241800 0.12185500 0.25789000 1
O O10 1 0.94758200 0.12185500 0.75789000 1
O O11 1 0.05241800 0.87814500 0.24211000 1
O O12 1 0.79533100 0.74749900 0.56880900 1
O O13 1 0.20466900 0.25250100 0.43119100 1
O O14 1 0.29533100 0.25250100 0.93119100 1
O O15 1 0.70466900 0.74749900 0.06880900 1
O O16 1 0.31299600 0.64289500 0.55464200 1
O O17 1 0.68700400 0.35710500 0.44535800 1
O O18 1 0.81299600 0.35710500 0.94535800 1
O O19 1 0.18700400 0.64289500 0.05464200 1
|
# generated using pymatgen
data_Er2MgTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30308500
_cell_length_b 5.61004200
_cell_length_c 9.30508651
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.21135070
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2MgTiO6
_chemical_formula_sum 'Er4 Mg2 Ti2 O12'
_cell_volume 228.93092003
_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 0.27286600 0.93592500 0.75482200 1.0
Er Er1 1 0.72713400 0.06407500 0.24517800 1.0
Er Er2 1 0.72713400 0.43592500 0.74517800 1.0
Er Er3 1 0.27286600 0.56407500 0.25482200 1.0
Mg Mg4 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti6 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.12185500 0.55241800 0.74211000 1.0
O O9 1 0.87814500 0.44758200 0.25789000 1.0
O O10 1 0.87814500 0.05241800 0.75789000 1.0
O O11 1 0.12185500 0.94758200 0.24211000 1.0
O O12 1 0.25250100 0.20466900 0.56880900 1.0
O O13 1 0.74749900 0.79533100 0.43119100 1.0
O O14 1 0.74749900 0.70466900 0.93119100 1.0
O O15 1 0.25250100 0.29533100 0.06880900 1.0
O O16 1 0.35710500 0.68700400 0.55464200 1.0
O O17 1 0.64289500 0.31299600 0.44535800 1.0
O O18 1 0.64289500 0.18700400 0.94535800 1.0
O O19 1 0.35710500 0.81299600 0.05464200 1.0
|
[
[
2.747113357177107,
5.25057855885,
1.8612673566213485
],
[
2.555743846413915,
0.35946344114999995,
5.784930419849438
],
[
5.207172448209427,
2.44555755885,
1.9126787539935048
],
[
0.09568475538159713,
3.1644844411499995,
5.7335190224772825
],
[
2.6514286017955113,
2.805021,
-0.024576388810270005
],
[
2.452194174535017e-16,
5.610042,
3.847675277045664
],
[
2.6514286017955113,
2.805021,
3.8230988882353936
],
[
0,
0,
0
],
[
2.013733508777674,
3.0990881815560005,
1.965888432857101
],
[
3.2891236948133495,
2.5109538184440003,
5.680309343613687
],
[
0.637695093017839,
0.2940671815559998,
1.8572104553782935
],
[
4.665162110573186,
5.315974818444,
5.7889873210924945
],
[
3.6255210472375534,
1.148201686098,
3.284560539932251
],
[
1.6773361563534692,
4.461840313902,
4.361637236538537
],
[
4.3287647581489805,
3.953222686098,
0.48938557068260224
],
[
0.9740924454420419,
1.656819313902,
7.156812205788184
],
[
4.255346700165264,
3.854121294168,
3.3877426466812937
],
[
1.0475105034257597,
1.7559207058320003,
4.258455129789493
],
[
3.6989391052212715,
1.0491002941679997,
0.38620346393355914
],
[
1.6039180983697514,
4.5609417058320005,
7.259994312537228
]
] |
[
[
5.302857203591023,
0,
-0.04915277762054051
],
[
-3.4351599891911076e-16,
5.610042,
3.4351599891911076e-16
],
[
0,
0,
7.695350554091327
]
] |
[
68,
68,
68,
68,
12,
12,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.715271
| 3.2353
| 0.015863
| 14
| 14
|
[
"Er",
"Mg",
"O",
"Ti"
] |
mp-568347
|
mp-568347
|
NbSe2
|
# generated using pymatgen
data_NbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49768581
_cell_length_b 3.49768581
_cell_length_c 37.79511500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.95625962
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSe2
_chemical_formula_sum 'Nb4 Se8'
_cell_volume 400.60756182
_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
Nb Nb0 1 0.24025100 0.24134200 0.41449100 1
Nb Nb1 1 0.24134200 0.24025100 0.58550900 1
Nb Nb2 1 0.75974900 0.75865800 0.91449100 1
Nb Nb3 1 0.75865800 0.75974900 0.08550900 1
Se Se4 1 0.42454600 0.09292800 0.13039000 1
Se Se5 1 0.09292800 0.42454600 0.86961000 1
Se Se6 1 0.57437300 0.90651400 0.54108100 1
Se Se7 1 0.09348600 0.42562700 0.95891900 1
Se Se8 1 0.90707200 0.57545400 0.36961000 1
Se Se9 1 0.42562700 0.09348600 0.04108100 1
Se Se10 1 0.57545400 0.90707200 0.63039000 1
Se Se11 1 0.90651400 0.57437300 0.45891900 1
|
# generated using pymatgen
data_NbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49999800
_cell_length_b 6.05683400
_cell_length_c 37.79511500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSe2
_chemical_formula_sum 'Nb8 Se16'
_cell_volume 801.21512359
_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
Nb Nb0 1 0.24079650 0.00054550 0.41449100 1.0
Nb Nb1 1 0.24079650 0.99945450 0.58550900 1.0
Nb Nb2 1 0.75920350 0.99945450 0.91449100 1.0
Nb Nb3 1 0.75920350 0.00054550 0.08550900 1.0
Nb Nb4 1 0.74079650 0.50054550 0.41449100 1.0
Nb Nb5 1 0.74079650 0.49945450 0.58550900 1.0
Nb Nb6 1 0.25920350 0.49945450 0.91449100 1.0
Nb Nb7 1 0.25920350 0.50054550 0.08550900 1.0
Se Se8 1 0.25873700 0.83419100 0.13039000 1.0
Se Se9 1 0.25873700 0.16580900 0.86961000 1.0
Se Se10 1 0.74044350 0.16607050 0.54108100 1.0
Se Se11 1 0.25955650 0.16607050 0.95891900 1.0
Se Se12 1 0.74126300 0.83419100 0.36961000 1.0
Se Se13 1 0.25955650 0.83392950 0.04108100 1.0
Se Se14 1 0.74126300 0.16580900 0.63039000 1.0
Se Se15 1 0.74044350 0.83392950 0.45891900 1.0
Se Se16 1 0.75873700 0.33419100 0.13039000 1.0
Se Se17 1 0.75873700 0.66580900 0.86961000 1.0
Se Se18 1 0.24044350 0.66607050 0.54108100 1.0
Se Se19 1 0.75955650 0.66607050 0.95891900 1.0
Se Se20 1 0.24126300 0.33419100 0.36961000 1.0
Se Se21 1 0.75955650 0.33392950 0.04108100 1.0
Se Se22 1 0.24126300 0.66580900 0.63039000 1.0
Se Se23 1 0.24044350 0.33392950 0.45891900 1.0
|
[
[
0.4245329215082016,
0.7280611888386445,
22.129379988535003
],
[
0.4188114821129909,
0.7313673759388979,
15.665735011465003
],
[
1.3266229375287706,
2.3023577848124313,
3.2318224885349944
],
[
1.3323443769239809,
2.299051597712178,
34.563292511465
],
[
-0.41644935760986945,
1.2865522535876694,
32.86700995515
],
[
1.3226269846091676,
0.2816107743834473,
4.928105044850001
],
[
2.167541506841853,
1.7405908371528895,
17.344896380685
],
[
1.3254334192571402,
0.2833017481707445,
1.5526611193150015
],
[
0.4285288744278045,
2.748808199267628,
23.82566254485
],
[
-0.4163856478048805,
1.2898281364981863,
36.242453880685
],
[
2.1676052166468414,
1.7438667200634062,
13.969452455150002
],
[
0.425722439779832,
2.7471172254803315,
20.450218619315
]
] |
[
[
3.4976858099999997,
0,
2.1417148658198086e-16
],
[
-1.7465299509630277,
3.030418973651076,
2.1417148658198089e-16
],
[
0,
0,
37.795115
]
] |
[
41,
41,
41,
41,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.150135
| 0
| 0.005869
| 20
| 20
|
[
"Nb",
"Se"
] |
mp-1102911
|
mp-1102911
|
SrF2
|
# generated using pymatgen
data_SrF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83079200
_cell_length_b 6.37204200
_cell_length_c 7.52137700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrF2
_chemical_formula_sum 'Sr4 F8'
_cell_volume 183.59656826
_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 0.25145400 0.38608300 1
Sr Sr1 1 0.75000000 0.75145400 0.11391700 1
Sr Sr2 1 0.25000000 0.74854600 0.61391700 1
Sr Sr3 1 0.25000000 0.24854600 0.88608300 1
F F4 1 0.75000000 0.14260700 0.07138100 1
F F5 1 0.75000000 0.64260700 0.42861900 1
F F6 1 0.25000000 0.85739300 0.92861900 1
F F7 1 0.25000000 0.35739300 0.57138100 1
F F8 1 0.75000000 0.52645500 0.83308800 1
F F9 1 0.75000000 0.02645500 0.66691200 1
F F10 1 0.25000000 0.47354500 0.16691200 1
F F11 1 0.25000000 0.97354500 0.33308800 1
|
# generated using pymatgen
data_SrF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83079200
_cell_length_b 6.37204200
_cell_length_c 7.52137700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrF2
_chemical_formula_sum 'Sr4 F8'
_cell_volume 183.59656826
_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 0.25145400 0.61391700 1.0
Sr Sr1 1 0.75000000 0.75145400 0.88608300 1.0
Sr Sr2 1 0.25000000 0.74854600 0.38608300 1.0
Sr Sr3 1 0.25000000 0.24854600 0.11391700 1.0
F F4 1 0.75000000 0.14260700 0.92861900 1.0
F F5 1 0.75000000 0.64260700 0.57138100 1.0
F F6 1 0.25000000 0.85739300 0.07138100 1.0
F F7 1 0.25000000 0.35739300 0.42861900 1.0
F F8 1 0.75000000 0.52645500 0.16691200 1.0
F F9 1 0.75000000 0.02645500 0.33308800 1.0
F F10 1 0.25000000 0.47354500 0.83308800 1.0
F F11 1 0.25000000 0.97354500 0.66691200 1.0
|
[
[
2.873094,
1.6022754490680002,
2.9038757962910005
],
[
2.8730939999999996,
4.7882964490680004,
0.8568127037090005
],
[
0.9576979999999997,
4.769766550932,
4.617501203709001
],
[
0.9576979999999999,
1.583745550932,
6.664564296291
],
[
2.873094,
0.9086977934940002,
0.5368834116370003
],
[
2.8730939999999996,
4.094718793494001,
3.2238050883630005
],
[
0.9576979999999997,
5.463344206506,
6.984493588363001
],
[
0.9576979999999999,
2.2773232065060003,
4.297571911637
],
[
2.873094,
3.3545933711100004,
6.265968922176001
],
[
2.873094,
0.16857237111,
5.016096577824
],
[
0.9576979999999998,
3.01744862889,
1.2554080778240002
],
[
0.9576979999999997,
6.203469628890001,
2.5052804221760003
]
] |
[
[
3.830792,
0,
2.3456835804996437e-16
],
[
-3.90175041966625e-16,
6.372042,
3.90175041966625e-16
],
[
0,
0,
7.521377
]
] |
[
38,
38,
38,
38,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -4.185025
| 7.0108
| 0.047533
| 62
| 62
|
[
"F",
"Sr"
] |
mp-1215901
|
mp-1215901
|
YErAl4
|
# generated using pymatgen
data_YErAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54987041
_cell_length_b 5.54987041
_cell_length_c 5.54987041
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YErAl4
_chemical_formula_sum 'Y1 Er1 Al4'
_cell_volume 120.87417666
_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
Er Er1 1 0.25000000 0.25000000 0.25000000 1
Al Al2 1 0.62494800 0.62494800 0.12515500 1
Al Al3 1 0.62494800 0.12515500 0.62494800 1
Al Al4 1 0.12515500 0.62494800 0.62494800 1
Al Al5 1 0.62494800 0.62494800 0.62494800 1
|
# generated using pymatgen
data_YErAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84870200
_cell_length_b 7.84870200
_cell_length_c 7.84870200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YErAl4
_chemical_formula_sum 'Y4 Er4 Al16'
_cell_volume 483.49670726
_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
Er Er4 1 0.75000000 0.25000000 0.25000000 1.0
Er Er5 1 0.75000000 0.75000000 0.75000000 1.0
Er Er6 1 0.25000000 0.25000000 0.75000000 1.0
Er Er7 1 0.25000000 0.75000000 0.25000000 1.0
Al Al8 1 0.62494833 0.12494833 0.87505167 1.0
Al Al9 1 0.87505167 0.87505167 0.37505167 1.0
Al Al10 1 0.87505167 0.12494833 0.62494833 1.0
Al Al11 1 0.62494833 0.87505167 0.12494833 1.0
Al Al12 1 0.62494833 0.62494833 0.37505167 1.0
Al Al13 1 0.87505167 0.37505167 0.87505167 1.0
Al Al14 1 0.87505167 0.62494833 0.12494833 1.0
Al Al15 1 0.62494833 0.37505167 0.62494833 1.0
Al Al16 1 0.12494833 0.12494833 0.37505167 1.0
Al Al17 1 0.37505167 0.87505167 0.87505167 1.0
Al Al18 1 0.37505167 0.12494833 0.12494833 1.0
Al Al19 1 0.12494833 0.87505167 0.62494833 1.0
Al Al20 1 0.12494833 0.62494833 0.87505167 1.0
Al Al21 1 0.37505167 0.37505167 0.37505167 1.0
Al Al22 1 0.37505167 0.62494833 0.62494833 1.0
Al Al23 1 0.12494833 0.37505167 0.12494833 1.0
|
[
[
0,
0,
0
],
[
4.8063287627715585,
3.398587660767717,
8.324805614999999
],
[
3.2042159709618634,
3.9643165627791115,
5.549870409999999
],
[
2.403492813851235,
1.6995294657950057,
4.162977219087434
],
[
2.403492813851235,
1.6995294657950057,
6.936763600912564
],
[
4.80566228518312,
1.6995294657950062,
5.549870409999999
]
] |
[
[
4.806328762771558,
0,
2.7749352049999993
],
[
1.6021095875905205,
4.531450214356956,
2.7749352049999993
],
[
0,
0,
5.54987041
]
] |
[
39,
68,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.518069
| 0
| 0.001061
| 216
| 216
|
[
"Al",
"Er",
"Y"
] |
mp-22865
|
mp-22865
|
CsCl
|
# generated using pymatgen
data_CsCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20905500
_cell_length_b 4.20905500
_cell_length_c 4.20905500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCl
_chemical_formula_sum 'Cs1 Cl1'
_cell_volume 74.56822445
_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 0.00000000 1
Cl Cl1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CsCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20905500
_cell_length_b 4.20905500
_cell_length_c 4.20905500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCl
_chemical_formula_sum 'Cs1 Cl1'
_cell_volume 74.56822445
_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 0.00000000 1.0
Cl Cl1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.1045275,
2.1045275,
2.1045275000000006
]
] |
[
[
4.209055,
0,
2.5773028665925817e-16
],
[
-2.5773028665925817e-16,
4.209055,
2.5773028665925817e-16
],
[
0,
0,
4.209055
]
] |
[
55,
17
] |
[
1,
1,
1
] | -2.207211
| 5.4829
| 0.047739
| 221
| 221
|
[
"Cs",
"Cl"
] |
mp-7523
|
mp-7523
|
Th2TeN2
|
# generated using pymatgen
data_Th2TeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19691265
_cell_length_b 7.19691265
_cell_length_c 7.19691265
_cell_angle_alpha 146.82897882
_cell_angle_beta 146.82897882
_cell_angle_gamma 47.61707389
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2TeN2
_chemical_formula_sum 'Th2 Te1 N2'
_cell_volume 111.15270703
_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
Th Th0 1 0.33666300 0.33666300 0.00000000 1
Th Th1 1 0.66333700 0.66333700 0.00000000 1
Te Te2 1 0.00000000 0.00000000 0.00000000 1
N N3 1 0.25000000 0.75000000 0.50000000 1
N N4 1 0.75000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_Th2TeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10866000
_cell_length_b 4.10866000
_cell_length_c 13.16890401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2TeN2
_chemical_formula_sum 'Th4 Te2 N4'
_cell_volume 222.30541435
_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 0.00000000 0.00000000 0.66333700 1.0
Th Th1 1 0.50000000 0.50000000 0.83666300 1.0
Th Th2 1 0.50000000 0.50000000 0.16333700 1.0
Th Th3 1 0.00000000 0.00000000 0.33666300 1.0
Te Te4 1 0.00000000 0.00000000 0.00000000 1.0
Te Te5 1 0.50000000 0.50000000 0.50000000 1.0
N N6 1 0.00000000 0.50000000 0.75000000 1.0
N N7 1 0.50000000 0.00000000 0.75000000 1.0
N N8 1 0.50000000 0.00000000 0.25000000 1.0
N N9 1 0.00000000 0.50000000 0.25000000 1.0
|
[
[
1.2080862966051407,
1.3204578822169943,
4.0561912670482325
],
[
2.3803279235650017,
2.601736960153549,
0.795120173654437
],
[
0,
0,
0
],
[
0.722451493556398,
2.941646131777908,
2.425655720556321
],
[
2.8659627266137444,
0.980548710592636,
2.4256557201463487
]
] |
[
[
3.937718343142417,
0,
-1.172800605058637
],
[
-0.3493041229722749,
3.922194842370544,
-1.1728006042386923
],
[
0,
0,
7.19691265
]
] |
[
90,
90,
52,
7,
7
] |
[
1,
1,
1
] | -2.048762
| 1.6708
| 0
| 139
| 139
|
[
"Th",
"Te",
"N"
] |
mp-1206034
|
mp-1206034
|
Lu6MnBi2
|
# generated using pymatgen
data_Lu6MnBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13200259
_cell_length_b 8.13200259
_cell_length_c 4.21430000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000482
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu6MnBi2
_chemical_formula_sum 'Lu6 Mn1 Bi2'
_cell_volume 241.35209647
_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 0.23071700 0.00000000 0.50000000 1
Lu Lu1 1 0.00000000 0.23071700 0.50000000 1
Lu Lu2 1 0.76928300 0.76928300 0.50000000 1
Lu Lu3 1 0.61234500 0.00000000 0.00000000 1
Lu Lu4 1 0.00000000 0.61234500 0.00000000 1
Lu Lu5 1 0.38765500 0.38765500 0.00000000 1
Mn Mn6 1 0.00000000 0.00000000 0.00000000 1
Bi Bi7 1 0.33333300 0.66666700 0.50000000 1
Bi Bi8 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_Lu6MnBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13200259
_cell_length_b 8.13200259
_cell_length_c 4.21430000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu6MnBi2
_chemical_formula_sum 'Lu6 Mn1 Bi2'
_cell_volume 241.35210803
_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 0.23071700 0.00000000 0.50000000 1.0
Lu Lu1 1 0.00000000 0.23071700 0.50000000 1.0
Lu Lu2 1 0.76928300 0.76928300 0.50000000 1.0
Lu Lu3 1 0.61234500 0.00000000 0.00000000 1.0
Lu Lu4 1 0.00000000 0.61234500 0.00000000 1.0
Lu Lu5 1 0.38765500 0.38765500 0.00000000 1.0
Mn Mn6 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi7 1 0.33333333 0.66666667 0.50000000 1.0
Bi Bi8 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
2.107150000000002,
5.417691285899918,
3.1279061299840714
],
[
2.1071500000000025,
7.042520484528995,
-2.1898094609918344
],
[
2.1071500000000003,
1.624829198629076,
-0.9380954840899657
],
[
4.214300000000001,
2.7300682784300876,
1.5762059616798698
],
[
2.6962773488619563e-15,
7.042520484528995,
0.9135904234246853
],
[
4.2143000000000015,
4.312452206098907,
-2.489795200202283
],
[
0,
0,
0
],
[
2.1071500000000016,
4.695013656352663,
3.9496742380144364e-7
],
[
2.1071500000000007,
2.347506828176332,
4.066001492483712
]
] |
[
[
4.2143,
0,
2.580514502823345e-16
],
[
2.6962773488619563e-15,
7.042520484528995,
-4.066000702548864
],
[
0,
0,
8.132002589999999
]
] |
[
71,
71,
71,
71,
71,
71,
25,
83,
83
] |
[
1,
1,
1
] | -0.394468
| 0
| 0
| 189
| 189
|
[
"Bi",
"Lu",
"Mn"
] |
mp-560369
|
mp-560369
|
La2MnVO6
|
# generated using pymatgen
data_La2MnVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62648434
_cell_length_b 8.02529321
_cell_length_c 5.70176531
_cell_angle_alpha 90.00988810
_cell_angle_beta 89.96312878
_cell_angle_gamma 89.95075989
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MnVO6
_chemical_formula_sum 'La4 Mn2 V2 O12'
_cell_volume 257.45842228
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.49069600 0.75150300 0.45284300 1
La La1 1 0.50930600 0.24848300 0.54713500 1
La La2 1 0.00941500 0.74842400 0.95273000 1
La La3 1 0.99058800 0.25156300 0.04732800 1
Mn Mn4 1 0.99998200 0.50010600 0.50000900 1
Mn Mn5 1 0.50000600 0.00000100 0.99999100 1
V V6 1 0.50001000 0.49998100 0.00000300 1
V V7 1 0.00000000 0.00003000 0.49998500 1
O O8 1 0.40680400 0.26035100 0.97286500 1
O O9 1 0.90684700 0.76036500 0.52717100 1
O O10 1 0.59321500 0.73962000 0.02713600 1
O O11 1 0.09312500 0.23966300 0.47282900 1
O O12 1 0.71512400 0.04679600 0.30739600 1
O O13 1 0.78477300 0.45327500 0.80755900 1
O O14 1 0.28486500 0.95314900 0.69258800 1
O O15 1 0.21522300 0.54673100 0.19244000 1
O O16 1 0.31024500 0.55205400 0.72220500 1
O O17 1 0.81042400 0.05199900 0.77765200 1
O O18 1 0.18959100 0.94794500 0.22233800 1
O O19 1 0.68976000 0.44796000 0.27779700 1
|
# generated using pymatgen
data_La2MnVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62648434
_cell_length_b 5.70176531
_cell_length_c 9.80511440
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.06707370
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MnVO6
_chemical_formula_sum 'La4 Mn2 V2 O12'
_cell_volume 257.45847951
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.73925250 0.54715700 0.24855050 1.0
La La1 1 0.26074750 0.45284300 0.75144950 1.0
La La2 1 0.26074750 0.04715700 0.25144950 1.0
La La3 1 0.73925250 0.95284300 0.74855050 1.0
Mn Mn4 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.00000000 1.0
V V6 1 0.00000000 0.00000000 0.50000000 1.0
V V7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.14651250 0.02713500 0.73970250 1.0
O O9 1 0.14651250 0.47286500 0.23970250 1.0
O O10 1 0.85348750 0.97286500 0.26029750 1.0
O O11 1 0.85348750 0.52713500 0.76029750 1.0
O O12 1 0.66838750 0.69260400 0.95325750 1.0
O O13 1 0.33161250 0.19260400 0.54674250 1.0
O O14 1 0.33161250 0.30739600 0.04674250 1.0
O O15 1 0.66838750 0.80739600 0.45325750 1.0
O O16 1 0.75825050 0.27779500 0.44799950 1.0
O O17 1 0.75825050 0.22220500 0.94799950 1.0
O O18 1 0.24174950 0.77779500 0.05200050 1.0
O O19 1 0.24174950 0.72220500 0.55200050 1.0
|
[
[
2.8675980269262524,
3.1197601089832605,
1.9961855732366318
],
[
2.7625431337241806,
2.5821293737532445,
6.0330713610016025
],
[
5.573682415959656,
0.269522386356455,
2.0237145365867595
],
[
0.05645282460286279,
5.431910955256536,
6.005534446243661
],
[
0.0019362789774907134,
2.8508307060873737,
4.011304014767132
],
[
2.8132074052463585,
0.00005131587639555742,
8.027702852610505
],
[
2.816854925931274,
5.701746938635407,
4.014232735848969
],
[
0.0018350903784660807,
2.8509675484244283,
8.024560431397443
],
[
3.3377063593862375,
0.15471736733197453,
5.938741743156019
],
[
0.5258590180100923,
2.6959593911262147,
1.92312630296207
],
[
2.2923390666541126,
5.54704097483152,
2.090635510910601
],
[
5.104450856366653,
3.005804652801325,
6.105793735671913
],
[
1.6053916665475894,
3.949064583880389,
7.6504375523181
],
[
1.2116771699174025,
1.0972531743774594,
4.388479777471594
],
[
4.0248226163518295,
1.7527906882718527,
0.37914848770615617
],
[
4.41849767255512,
4.604516571314123,
3.6406167005791223
],
[
3.881913800054138,
1.5839215425828508,
3.5979598884530053
],
[
1.0674620342123071,
1.2677758316391996,
7.608683873676196
],
[
4.562605938127868,
4.434045229928778,
0.4209100718246288
],
[
1.7482103930678126,
4.1178310978166,
4.431072346685356
]
] |
[
[
5.626482262218591,
0,
0.004835411544550362
],
[
0.0036700706548125172,
5.701764043927539,
-0.0009840100922101796
],
[
0,
0,
8.02529321
]
] |
[
57,
57,
57,
57,
25,
25,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.158838
| 0
| 0.045777
| 14
| 14
|
[
"La",
"Mn",
"O",
"V"
] |
mp-1087499
|
mp-1087499
|
NiPPd
|
# generated using pymatgen
data_NiPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03774117
_cell_length_b 6.03774117
_cell_length_c 3.62695900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999095
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiPPd
_chemical_formula_sum 'Ni3 P3 Pd3'
_cell_volume 114.50443313
_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
Ni Ni0 1 0.74552400 0.74552400 0.00000000 1
Ni Ni1 1 0.25447600 0.00000000 0.00000000 1
Ni Ni2 1 0.00000000 0.25447600 0.00000000 1
P P3 1 0.66666700 0.33333300 0.00000000 1
P P4 1 0.33333300 0.66666700 0.00000000 1
P P5 1 0.00000000 0.00000000 0.50000000 1
Pd Pd6 1 0.40416000 0.40416000 0.50000000 1
Pd Pd7 1 0.59584000 0.00000000 0.50000000 1
Pd Pd8 1 0.00000000 0.59584000 0.50000000 1
|
# generated using pymatgen
data_NiPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03774117
_cell_length_b 6.03774117
_cell_length_c 3.62695900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiPPd
_chemical_formula_sum 'Ni3 P3 Pd3'
_cell_volume 114.50442253
_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
Ni Ni0 1 0.74552400 0.74552400 0.00000000 1.0
Ni Ni1 1 0.25447600 0.00000000 0.00000000 1.0
Ni Ni2 1 0.00000000 0.25447600 0.00000000 1.0
P P3 1 0.66666667 0.33333333 0.00000000 1.0
P P4 1 0.33333333 0.66666667 0.00000000 1.0
P P5 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd6 1 0.40416000 0.40416000 0.50000000 1.0
Pd Pd7 1 0.59584000 0.00000000 0.50000000 1.0
Pd Pd8 1 0.00000000 0.59584000 0.50000000 1.0
|
[
[
5.094345983163874e-16,
1.330613705479985,
5.269510848838058
],
[
3.626959000000001,
3.898224006052674,
2.250639858278132
],
[
2.001896439414276e-15,
5.228837711532658,
-1.4824111889299707
],
[
6.672988131380918e-16,
1.742945903844219,
3.0188703096977028
],
[
1.3345976262761841e-15,
3.4858918076884393,
-5.506045943654182e-7
],
[
1.8134795,
0,
1.1104359324971713e-16
],
[
1.813479500000001,
3.1155506620396185,
4.238976828525239
],
[
1.8134795000000008,
2.1132870494930387,
1.2201064018350711
],
[
1.813479500000002,
5.228837711532658,
0.5786562878259098
]
] |
[
[
3.626959,
0,
2.2208718649943426e-16
],
[
2.001896439414276e-15,
5.228837711532658,
-3.0188714109068906
],
[
0,
0,
6.03774117
]
] |
[
28,
28,
28,
15,
15,
15,
46,
46,
46
] |
[
1,
1,
1
] | -0.45631
| 0
| 0.022587
| 189
| 189
|
[
"Ni",
"P",
"Pd"
] |
mp-1104636
|
mp-1104636
|
Er(AlC)3
|
# generated using pymatgen
data_Er(AlC)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41908708
_cell_length_b 3.41908708
_cell_length_c 17.27271400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998214
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(AlC)3
_chemical_formula_sum 'Er2 Al6 C6'
_cell_volume 174.86851217
_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 0.50000000 1
Er Er1 1 0.00000000 0.00000000 0.00000000 1
Al Al2 1 0.33333300 0.66666700 0.36702200 1
Al Al3 1 0.66666700 0.33333300 0.63297800 1
Al Al4 1 0.66666700 0.33333300 0.86702200 1
Al Al5 1 0.33333300 0.66666700 0.13297800 1
Al Al6 1 0.33333300 0.66666700 0.75000000 1
Al Al7 1 0.66666700 0.33333300 0.25000000 1
C C8 1 0.33333300 0.66666700 0.90861500 1
C C9 1 0.66666700 0.33333300 0.09138500 1
C C10 1 0.66666700 0.33333300 0.40861500 1
C C11 1 0.33333300 0.66666700 0.59138500 1
C C12 1 0.33333300 0.66666700 0.25000000 1
C C13 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Er(AlC)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41908708
_cell_length_b 3.41908708
_cell_length_c 17.27271400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(AlC)3
_chemical_formula_sum 'Er2 Al6 C6'
_cell_volume 174.86848100
_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 0.50000000 1.0
Er Er1 1 0.00000000 0.00000000 0.00000000 1.0
Al Al2 1 0.33333333 0.66666667 0.36702200 1.0
Al Al3 1 0.66666667 0.33333333 0.63297800 1.0
Al Al4 1 0.66666667 0.33333333 0.86702200 1.0
Al Al5 1 0.33333333 0.66666667 0.13297800 1.0
Al Al6 1 0.33333333 0.66666667 0.75000000 1.0
Al Al7 1 0.66666667 0.33333333 0.25000000 1.0
C C8 1 0.33333333 0.66666667 0.90861500 1.0
C C9 1 0.66666667 0.33333333 0.09138500 1.0
C C10 1 0.66666667 0.33333333 0.40861500 1.0
C C11 1 0.33333333 0.66666667 0.59138500 1.0
C C12 1 0.33333333 0.66666667 0.25000000 1.0
C C13 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
8.636357
],
[
0,
0,
0
],
[
1.7095440014977636,
0.9870053341950841,
10.933247962292002
],
[
1.2057359554120119e-15,
1.9740106683901684,
6.339466037708
],
[
1.2057359554120119e-15,
1.9740106683901684,
2.296890962292001
],
[
1.7095440014977636,
0.9870053341950841,
14.975823037708
],
[
1.7095440014977636,
0.9870053341950841,
4.318178500000001
],
[
1.2057359554120119e-15,
1.9740106683901684,
12.9545355
],
[
1.7095440014977636,
0.9870053341950841,
1.5784669688900017
],
[
1.2057359554120119e-15,
1.9740106683901684,
15.69424703111
],
[
1.2057359554120119e-15,
1.9740106683901684,
10.214823968890002
],
[
1.7095440014977636,
0.9870053341950841,
7.05789003111
],
[
1.7095440014977636,
0.9870053341950841,
12.9545355
],
[
1.2057359554120119e-15,
1.9740106683901684,
4.318178500000001
]
] |
[
[
3.419088002995527,
0,
9.685488037726355e-16
],
[
-1.7095440014977623,
2.9610160025852523,
2.0935870242640352e-16
],
[
0,
0,
17.272714
]
] |
[
68,
68,
13,
13,
13,
13,
13,
13,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.314005
| 0.0503
| 0
| 194
| 194
|
[
"Al",
"C",
"Er"
] |
mp-1188435
|
mp-1188435
|
Y2Co3Si5
|
# generated using pymatgen
data_Y2Co3Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85548945
_cell_length_b 7.85548945
_cell_length_c 5.51758549
_cell_angle_alpha 70.82308939
_cell_angle_beta 70.82308939
_cell_angle_gamma 93.42116124
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Co3Si5
_chemical_formula_sum 'Y4 Co6 Si10'
_cell_volume 298.33674536
_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 0.86961100 0.59730600 0.76319700 1
Y Y1 1 0.40269400 0.13038900 0.73680300 1
Y Y2 1 0.13038900 0.40269400 0.23680300 1
Y Y3 1 0.59730600 0.86961100 0.26319700 1
Co Co4 1 0.26342500 0.54006200 0.62560400 1
Co Co5 1 0.45993800 0.73657500 0.87439600 1
Co Co6 1 0.73657500 0.45993800 0.37439600 1
Co Co7 1 0.54006200 0.26342500 0.12560400 1
Co Co8 1 0.00333200 0.99666800 0.75000000 1
Co Co9 1 0.99666800 0.00333200 0.25000000 1
Si Si10 1 0.06439800 0.26224100 0.83523300 1
Si Si11 1 0.73775900 0.93560200 0.66476700 1
Si Si12 1 0.93560200 0.73775900 0.16476700 1
Si Si13 1 0.26224100 0.06439800 0.33523300 1
Si Si14 1 0.21424900 0.78575100 0.75000000 1
Si Si15 1 0.78575100 0.21424900 0.25000000 1
Si Si16 1 0.51141000 0.48859000 0.75000000 1
Si Si17 1 0.48859000 0.51141000 0.25000000 1
Si Si18 1 0.77138900 0.22861100 0.75000000 1
Si Si19 1 0.22861100 0.77138900 0.25000000 1
|
# generated using pymatgen
data_Y2Co3Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.77276601
_cell_length_b 11.43601201
_cell_length_c 5.51758549
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.62424593
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Co3Si5
_chemical_formula_sum 'Y8 Co12 Si20'
_cell_volume 596.67349156
_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 0.26654150 0.86384750 0.76319700 1.0
Y Y1 1 0.73345850 0.86384750 0.73680300 1.0
Y Y2 1 0.73345850 0.13615250 0.23680300 1.0
Y Y3 1 0.26654150 0.13615250 0.26319700 1.0
Y Y4 1 0.76654150 0.36384750 0.76319700 1.0
Y Y5 1 0.23345850 0.36384750 0.73680300 1.0
Y Y6 1 0.23345850 0.63615250 0.23680300 1.0
Y Y7 1 0.76654150 0.63615250 0.26319700 1.0
Co Co8 1 0.59825650 0.13831850 0.62560400 1.0
Co Co9 1 0.40174350 0.13831850 0.87439600 1.0
Co Co10 1 0.40174350 0.86168150 0.37439600 1.0
Co Co11 1 0.59825650 0.86168150 0.12560400 1.0
Co Co12 1 0.50000000 0.49666800 0.75000000 1.0
Co Co13 1 0.50000000 0.50333200 0.25000000 1.0
Co Co14 1 0.09825650 0.63831850 0.62560400 1.0
Co Co15 1 0.90174350 0.63831850 0.87439600 1.0
Co Co16 1 0.90174350 0.36168150 0.37439600 1.0
Co Co17 1 0.09825650 0.36168150 0.12560400 1.0
Co Co18 1 0.00000000 0.99666800 0.75000000 1.0
Co Co19 1 0.00000000 0.00333200 0.25000000 1.0
Si Si20 1 0.83668050 0.09892150 0.83523300 1.0
Si Si21 1 0.16331950 0.09892150 0.66476700 1.0
Si Si22 1 0.16331950 0.90107850 0.16476700 1.0
Si Si23 1 0.83668050 0.90107850 0.33523300 1.0
Si Si24 1 0.50000000 0.28575100 0.75000000 1.0
Si Si25 1 0.50000000 0.71424900 0.25000000 1.0
Si Si26 1 0.50000000 0.98859000 0.75000000 1.0
Si Si27 1 0.50000000 0.01141000 0.25000000 1.0
Si Si28 1 0.50000000 0.72861100 0.75000000 1.0
Si Si29 1 0.50000000 0.27138900 0.25000000 1.0
Si Si30 1 0.33668050 0.59892150 0.83523300 1.0
Si Si31 1 0.66331950 0.59892150 0.66476700 1.0
Si Si32 1 0.66331950 0.40107850 0.16476700 1.0
Si Si33 1 0.33668050 0.40107850 0.33523300 1.0
Si Si34 1 0.00000000 0.78575100 0.75000000 1.0
Si Si35 1 0.00000000 0.21424900 0.25000000 1.0
Si Si36 1 0.00000000 0.48859000 0.75000000 1.0
Si Si37 1 0.00000000 0.51141000 0.25000000 1.0
Si Si38 1 0.00000000 0.22861100 0.75000000 1.0
Si Si39 1 0.00000000 0.77138900 0.25000000 1.0
|
[
[
-0.49515684214062294,
4.3528658818015655,
6.122023307747275
],
[
0.9941436245582157,
0.9502094897125164,
2.6252037710775773
],
[
2.8115096633405563,
2.934631450891502,
-0.547760466526874
],
[
1.3222091966417184,
6.337287842980551,
2.9490590701428236
],
[
0.3876209910406991,
3.9357003844888836,
1.1375898223338594
],
[
-1.4778516831995752,
5.367788347828395,
3.0400979216341346
],
[
1.928731830159233,
3.351796948204184,
4.436673018886542
],
[
3.7942045043995085,
1.9197089848646713,
2.534164919586267
],
[
-1.5825569836399453,
7.263215391580535,
-0.8941527576713916
],
[
3.8989098048398794,
0.0242819411125333,
6.468415598891792
],
[
0.09946587999168027,
1.9110805880227626,
0.0843134002897911
],
[
-0.9615835808112564,
6.8181970794623,
4.749276574425188
],
[
2.216886941208252,
5.376416744670305,
5.4899494409306095
],
[
3.2779364020111896,
0.4693002532307681,
0.8249862667952135
],
[
-0.9719405941393333,
5.72615831666091,
0.8615764958563112
],
[
3.288293415339267,
1.561339016032157,
4.71268634536409
],
[
-0.11164305093327852,
3.5605983217805064,
3.335223763300593
],
[
2.4279958721332124,
3.7268990109125615,
2.239039077919807
],
[
0.641010544205945,
1.6660020527242947,
5.499358164998315
],
[
1.6753422769939887,
5.621495279968772,
0.07490467622208469
]
] |
[
[
5.211408172359926,
0,
-1.8124498615185791
],
[
-2.895055351159993,
7.287497332693067,
-0.4687767472610201
],
[
0,
0,
7.855489449999999
]
] |
[
39,
39,
39,
39,
27,
27,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.737203
| 0
| 0
| 15
| 15
|
[
"Co",
"Si",
"Y"
] |
mp-755408
|
mp-755408
|
Li4Co5O9F
|
# generated using pymatgen
data_Li4Co5O9F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85509341
_cell_length_b 5.04683364
_cell_length_c 12.46252155
_cell_angle_alpha 79.34482613
_cell_angle_beta 96.59502503
_cell_angle_gamma 106.49148633
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Co5O9F
_chemical_formula_sum 'Li4 Co5 O9 F1'
_cell_volume 168.84750025
_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 0.80325600 0.00696400 0.60303800 1
Li Li1 1 0.59077700 0.99860800 0.19791100 1
Li Li2 1 0.41474200 0.00086600 0.81839600 1
Li Li3 1 0.19304300 0.99854300 0.40237800 1
Co Co4 1 0.90092800 0.49821000 0.29875700 1
Co Co5 1 0.69767400 0.49746300 0.89708700 1
Co Co6 1 0.50339400 0.50284400 0.49863600 1
Co Co7 1 0.30968700 0.51738200 0.09952600 1
Co Co8 1 0.10408200 0.50701300 0.69810600 1
O O9 1 0.86936600 0.28640100 0.44627300 1
O O10 1 0.93193800 0.70713900 0.15468300 1
O O11 1 0.73579000 0.71446100 0.75422600 1
O O12 1 0.53493100 0.71332700 0.35065100 1
O O13 1 0.47074200 0.29415300 0.64473500 1
O O14 1 0.26667700 0.28346900 0.24583800 1
O O15 1 0.06709400 0.29162900 0.84116400 1
O O16 1 0.32266700 0.69415500 0.95158100 1
O O17 1 0.13828100 0.72055600 0.55006800 1
F F18 1 0.65567600 0.25936600 0.05189100 1
|
# generated using pymatgen
data_Li4Co5O9F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.67843866
_cell_length_b 2.85509341
_cell_length_c 12.55094452
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.17089213
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Co5O9F
_chemical_formula_sum 'Li8 Co10 O18 F2'
_cell_volume 337.69519222
_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 0.30504850 0.50000000 0.60303800 1.0
Li Li1 1 0.59830700 0.00000000 0.19791100 1.0
Li Li2 1 0.40967850 0.00000000 0.81839600 1.0
Li Li3 1 0.70050800 0.50000000 0.40237800 1.0
Li Li4 1 0.80504850 0.00000000 0.60303800 1.0
Li Li5 1 0.09830700 0.50000000 0.19791100 1.0
Li Li6 1 0.90967850 0.50000000 0.81839600 1.0
Li Li7 1 0.20050800 0.00000000 0.40237800 1.0
Co Co8 1 0.39853100 0.50000000 0.29875700 1.0
Co Co9 1 0.69732250 0.00000000 0.89708700 1.0
Co Co10 1 0.50078750 0.00000000 0.49863600 1.0
Co Co11 1 0.30850150 0.00000000 0.09952600 1.0
Co Co12 1 0.60260700 0.50000000 0.69810600 1.0
Co Co13 1 0.89853100 0.00000000 0.29875700 1.0
Co Co14 1 0.19732250 0.50000000 0.89708700 1.0
Co Co15 1 0.00078750 0.50000000 0.49863600 1.0
Co Co16 1 0.80850150 0.50000000 0.09952600 1.0
Co Co17 1 0.10260700 0.00000000 0.69810600 1.0
O O18 1 0.36638450 0.50000000 0.44627300 1.0
O O19 1 0.43095850 0.50000000 0.15468300 1.0
O O20 1 0.73439100 0.00000000 0.75422600 1.0
O O21 1 0.53203650 0.00000000 0.35065100 1.0
O O22 1 0.46949150 0.00000000 0.64473500 1.0
O O23 1 0.26470100 0.00000000 0.24583800 1.0
O O24 1 0.56644400 0.50000000 0.84116400 1.0
O O25 1 0.82291550 0.50000000 0.95158100 1.0
O O26 1 0.63535950 0.50000000 0.55006800 1.0
O O27 1 0.86638450 0.00000000 0.44627300 1.0
O O28 1 0.93095850 0.00000000 0.15468300 1.0
O O29 1 0.23439100 0.50000000 0.75422600 1.0
O O30 1 0.03203650 0.50000000 0.35065100 1.0
O O31 1 0.96949150 0.50000000 0.64473500 1.0
O O32 1 0.76470100 0.50000000 0.24583800 1.0
O O33 1 0.06644400 0.00000000 0.84116400 1.0
O O34 1 0.32291550 0.00000000 0.95158100 1.0
O O35 1 0.13535950 0.00000000 0.55006800 1.0
F F36 1 0.15567600 0.50000000 0.05189100 1.0
F F37 1 0.65567600 0.00000000 0.05189100 1.0
|
[
[
0.557370590953801,
0.03326676293175909,
7.584374995551841
],
[
2.441149211096112,
4.770312406340908,
3.5247834922145995
],
[
1.6901654187047574,
0.004136849037751776,
10.39361915854169
],
[
3.5695637110662513,
4.770001903814979,
6.202502677512211
],
[
0.9548638432949448,
2.3799302068109847,
4.220839020927216
],
[
1.5187797882746845,
2.376361816243778,
11.741291765052374
],
[
2.089755645087086,
2.4020666484287,
6.845788758212293
],
[
2.6503835158273388,
2.471514121074007,
1.9480151664602838
],
[
3.221467348084361,
2.421981802745545,
9.464913799138023
],
[
0.7671142227719908,
1.3681266758211852,
5.872578016275686
],
[
1.135638521058972,
3.3779760874211933,
2.6089478713030814
],
[
1.7040716353037448,
3.412953002726526,
10.151320444238188
],
[
2.2807691102572907,
3.407535927889563,
5.187547880378845
],
[
1.898220117113493,
1.4051576847595824,
8.481862572586246
],
[
2.4669919485756684,
1.3541206234208527,
3.568036354718701
],
[
3.0363763404573496,
1.3931006328296913,
11.058620188530465
],
[
2.8396071285260183,
3.315952013626541,
12.72546707173817
],
[
3.415555901223979,
3.442068585734721,
7.808749310205405
],
[
1.3204968223374294,
1.2389815098447197,
1.0005117527166683
]
] |
[
[
2.8363978817220032,
0,
0.3261984616584832
],
[
1.3247206662115247,
4.77696193735771,
0.9311748537415222
],
[
0,
0,
12.461654383904559
]
] |
[
3,
3,
3,
3,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9
] |
[
1,
1,
1
] | -1.712594
| 1.1535
| 0.061235
| 8
| 8
|
[
"Co",
"F",
"Li",
"O"
] |
mp-865595
|
mp-865595
|
Lu2CuRu
|
# generated using pymatgen
data_Lu2CuRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73060093
_cell_length_b 4.73060093
_cell_length_c 4.73060093
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2CuRu
_chemical_formula_sum 'Lu2 Cu1 Ru1'
_cell_volume 74.85726265
_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 0.25000000 0.25000000 0.25000000 1
Lu Lu1 1 0.75000000 0.75000000 0.75000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Lu2CuRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69007999
_cell_length_b 6.69007999
_cell_length_c 6.69007999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2CuRu
_chemical_formula_sum 'Lu8 Cu4 Ru4'
_cell_volume 299.42904970
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.75000000 0.25000000 0.75000000 1.0
Lu Lu1 1 0.75000000 0.25000000 0.25000000 1.0
Lu Lu2 1 0.75000000 0.75000000 0.25000000 1.0
Lu Lu3 1 0.75000000 0.75000000 0.75000000 1.0
Lu Lu4 1 0.25000000 0.25000000 0.25000000 1.0
Lu Lu5 1 0.25000000 0.25000000 0.75000000 1.0
Lu Lu6 1 0.25000000 0.75000000 0.75000000 1.0
Lu Lu7 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru12 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.096820580546289,
2.8968896138088898,
7.0959013949999985
],
[
1.3656068601820963,
0.965629871269629,
2.365300464999999
],
[
2.7312137203641926,
1.9312597425392597,
4.73060093
],
[
0,
0,
0
]
] |
[
[
4.09682058054629,
0,
2.3653004650000002
],
[
1.3656068601820965,
3.8625194850785194,
2.365300465
],
[
0,
0,
4.730600929999999
]
] |
[
71,
71,
29,
44
] |
[
1,
1,
1
] | -0.437377
| 0
| 0
| 225
| 225
|
[
"Cu",
"Lu",
"Ru"
] |
mp-971804
|
mp-971804
|
ZnNi3
|
# generated using pymatgen
data_ZnNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33699241
_cell_length_b 4.33699241
_cell_length_c 4.33699241
_cell_angle_alpha 130.82157970
_cell_angle_beta 130.82157970
_cell_angle_gamma 72.09670515
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnNi3
_chemical_formula_sum 'Zn1 Ni3'
_cell_volume 45.68067256
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.75000000 0.25000000 0.50000000 1
Ni Ni2 1 0.25000000 0.75000000 0.50000000 1
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_ZnNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60932800
_cell_length_b 3.60932800
_cell_length_c 7.01309600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnNi3
_chemical_formula_sum 'Zn2 Ni6'
_cell_volume 91.36134499
_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 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni3 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni4 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.25000000 1.0
Ni Ni6 1 0.50000000 0.00000000 0.25000000 1.0
Ni Ni7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.289693081215086,
0.8023121611124936,
0.6666203233963273
],
[
0.30505077513343354,
2.406936483337481,
0.6666203234620036
],
[
1.2973719281742597,
1.6046243222249872,
-1.5018758815708342
]
] |
[
[
3.282014234255912,
0,
-1.5018758816365108
],
[
-0.6872703779073926,
3.2092486444499753,
-1.5018758815051583
],
[
0,
0,
4.33699241
]
] |
[
30,
28,
28,
28
] |
[
1,
1,
1
] | -0.116059
| 0
| 0.011427
| 139
| 139
|
[
"Ni",
"Zn"
] |
mp-1225829
|
mp-1225829
|
CsTiAlO4
|
# generated using pymatgen
data_CsTiAlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42874170
_cell_length_b 7.42874170
_cell_length_c 7.42874170
_cell_angle_alpha 133.86289866
_cell_angle_beta 103.85464257
_cell_angle_gamma 93.87646027
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTiAlO4
_chemical_formula_sum 'Cs2 Ti2 Al2 O8'
_cell_volume 270.54337786
_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
Cs Cs0 1 0.45150700 0.95150700 0.50000000 1
Cs Cs1 1 0.04833400 0.04833400 0.00000000 1
Ti Ti2 1 0.46930100 0.66854700 0.80075300 1
Ti Ti3 1 0.86779400 0.66854700 0.19924700 1
Al Al4 1 0.64268800 0.33078500 0.31190300 1
Al Al5 1 0.01888200 0.33078500 0.68809700 1
O O6 1 0.01928100 0.49656500 0.01201700 1
O O7 1 0.01928100 0.00726300 0.52271500 1
O O8 1 0.48454800 0.49656500 0.47728500 1
O O9 1 0.48454800 0.00726300 0.98798300 1
O O10 1 0.74770400 0.49676300 0.25094000 1
O O11 1 0.24582300 0.49676300 0.74906000 1
O O12 1 0.82492600 0.32492600 0.50000000 1
O O13 1 0.67538600 0.67538600 0.00000000 1
|
# generated using pymatgen
data_CsTiAlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82164000
_cell_length_b 9.16202400
_cell_length_c 10.14448800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTiAlO4
_chemical_formula_sum 'Cs4 Ti4 Al4 O16'
_cell_volume 541.08675615
_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 0.00000000 0.50000000 0.04849300 1.0
Cs Cs1 1 0.50000000 0.50000000 0.45166600 1.0
Cs Cs2 1 0.50000000 0.00000000 0.54849300 1.0
Cs Cs3 1 0.00000000 0.00000000 0.95166600 1.0
Ti Ti4 1 0.50000000 0.30075350 0.83145250 1.0
Ti Ti5 1 0.50000000 0.69924650 0.83145250 1.0
Ti Ti6 1 0.00000000 0.80075350 0.33145250 1.0
Ti Ti7 1 0.00000000 0.19924650 0.33145250 1.0
Al Al8 1 0.50000000 0.81190300 0.16921500 1.0
Al Al9 1 0.50000000 0.18809700 0.16921500 1.0
Al Al10 1 0.00000000 0.31190300 0.66921500 1.0
Al Al11 1 0.00000000 0.68809700 0.66921500 1.0
O O12 1 0.25534950 0.26736650 0.24808550 1.0
O O13 1 0.74465050 0.26736650 0.24808550 1.0
O O14 1 0.25534950 0.73263350 0.24808550 1.0
O O15 1 0.74465050 0.73263350 0.24808550 1.0
O O16 1 0.50000000 0.75094050 0.00323650 1.0
O O17 1 0.50000000 0.24905950 0.00323650 1.0
O O18 1 0.00000000 0.50000000 0.67507400 1.0
O O19 1 0.50000000 0.50000000 0.82461400 1.0
O O20 1 0.75534950 0.76736650 0.74808550 1.0
O O21 1 0.24465050 0.76736650 0.74808550 1.0
O O22 1 0.75534950 0.23263350 0.74808550 1.0
O O23 1 0.24465050 0.23263350 0.74808550 1.0
O O24 1 0.00000000 0.25094050 0.50323650 1.0
O O25 1 0.00000000 0.74905950 0.50323650 1.0
O O26 1 0.50000000 0.00000000 0.17507400 1.0
O O27 1 0.00000000 0.00000000 0.32461400 1.0
|
[
[
6.416174385546063,
3.729428087435935,
7.220805804860658
],
[
2.548785826513169,
6.470766099581591,
8.872838210247052
],
[
3.8989396665595737,
0.8989226293271841,
5.70263353295995
],
[
4.857792361903965,
3.6084462080687447,
3.451203835037839
],
[
4.132495521926732,
6.671022285223273,
5.154228152981623
],
[
2.6314907247318784,
2.429510328806217,
8.678643991785039
],
[
1.2791897899981945,
3.504768823895706,
8.219006814749708
],
[
3.899951249407916,
3.5047688238957058,
9.335156469283124
],
[
2.3987143838621408,
6.66831612055244,
5.590313443152994
],
[
5.019475843271863,
6.668316120552438,
6.706463097686411
],
[
4.4754329281992105,
5.127957670741778,
4.349005625894709
],
[
3.2678016633548266,
1.715470422003241,
7.1845619243349095
],
[
2.161607309322183,
1.190399682365606,
2.3532062626065757
],
[
4.398537825561329,
2.2071832624571845,
4.529550796317833
]
] |
[
[
5.356122516175535,
0,
2.281105849829792
],
[
2.4062044885667246,
6.799408720687291,
1.778882866734582
],
[
0,
0,
7.428741699133463
]
] |
[
55,
55,
22,
22,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.221777
| 3.9228
| 0
| 44
| 44
|
[
"Al",
"Cs",
"O",
"Ti"
] |
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