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-1105044 | mp-1105044 | Nb6Ni7 | # generated using pymatgen
data_Nb6Ni7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27353886
_cell_length_b 9.27353886
_cell_length_c 9.27353792
_cell_angle_alpha 30.59235686
_cell_angle_beta 30.59235686
_cell_angle_gamma 30.59235218
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb6Ni7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89288024
_cell_length_b 4.89288024
_cell_length_c 26.49841167
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.738729883117056,
3.478579737500757,
6.837854830557399
],
[
1.1640835554698588,
0.7056191093308325,
5.017250358877611
],
[
4.524545707709934,
2.742591712939622,
2.003789471108308
],
[
2.3782677308769813,
1.4416071338919687,
9.8513157183267
],
[
... | [
[
4.719550509183482,
0,
1.2907836347175063
],
[
2.183262929403433,
4.18419884683159,
1.2907836347175063
],
[
0,
0,
9.27353792
]
] | [
41,
41,
41,
41,
41,
41,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.210786 | 0 | 0.018446 | 166 | 166 | [
"Nb",
"Ni"
] |
mp-569753 | mp-569753 | TlCoCl3 | # generated using pymatgen
data_TlCoCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98787948
_cell_length_b 6.98787948
_cell_length_c 5.87114200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999509
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlCoCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98787948
_cell_length_b 6.98787948
_cell_length_c 5.87114200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4677855000000013,
2.017227149226489,
3.49393956713238
],
[
4.403356500000002,
4.034454298452977,
-3.4573523973410256e-7
],
[
0,
0,
0
],
[
2.935571,
0,
1.7975188144098973e-16
],
[
1.4677855000000026,
5.086898184564613,
1.8228857567456018... | [
[
5.871142,
0,
3.5950376288197945e-16
],
[
2.3169278166462525e-15,
6.0516814476794645,
-3.49394025860286
],
[
0,
0,
6.987879479999999
]
] | [
81,
81,
27,
27,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.121518 | 0 | 0.010152 | 194 | 194 | [
"Tl",
"Co",
"Cl"
] |
mp-1692 | mp-1692 | CuO | # generated using pymatgen
data_CuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93311000
_cell_length_b 2.93311000
_cell_length_c 5.13398700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuO... | # generated using pymatgen
data_CuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93311000
_cell_length_b 2.93311000
_cell_length_c 5.13398700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuO... | [
[
-8.980059432617733e-17,
1.466555,
2.5669935
],
[
1.466555,
0,
8.980059432617733e-17
],
[
1.466555,
1.466555,
3.8504902500000004
],
[
1.466555,
1.466555,
1.2834967500000003
]
] | [
[
2.93311,
0,
1.7960118865235466e-16
],
[
-1.7960118865235466e-16,
2.93311,
1.7960118865235466e-16
],
[
0,
0,
5.133987
]
] | [
29,
29,
8,
8
] | [
1,
1,
1
] | -0.942795 | 0 | 0 | 131 | 131 | [
"Cu",
"O"
] |
mp-8226 | mp-8226 | ThNF | # generated using pymatgen
data_ThNF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21574381
_cell_length_b 7.21574381
_cell_length_c 7.21574322
_cell_angle_alpha 32.31845184
_cell_angle_beta 32.31845184
_cell_angle_gamma 32.31845675
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th... | # generated using pymatgen
data_ThNF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01639362
_cell_length_b 4.01639362
_cell_length_c 20.49898419
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.151328829622027,
2.5310259717012316,
7.320212851655906
],
[
1.473297834527276,
0.8982557721353129,
2.1311152116494587
],
[
3.5038386819251524,
2.1362573451960003,
2.339079948019344
],
[
2.1207879822241513,
1.2930243986405443,
7.112248115286023
],
[... | [
[
3.857713674249118,
0,
1.1177924216526824
],
[
1.7669129899001863,
3.429281743836545,
1.1177924216526824
],
[
0,
0,
7.21574322
]
] | [
90,
90,
7,
7,
9,
9
] | [
1,
1,
1
] | -3.111173 | 2.2578 | 0 | 166 | 166 | [
"F",
"N",
"Th"
] |
mp-571059 | mp-571059 | YCd3 | # generated using pymatgen
data_YCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09948723
_cell_length_b 5.09948723
_cell_length_c 5.09948723
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YC... | # generated using pymatgen
data_YCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21176400
_cell_length_b 7.21176400
_cell_length_c 7.21176400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YC... | [
[
0,
0,
0
],
[
2.9441903249695587,
2.0818569438898002,
5.099487230000001
],
[
4.416285487454338,
3.1227854158347004,
7.649230845000001
],
[
1.4720951624847793,
1.0409284719449001,
2.5497436150000006
]
] | [
[
4.4162854874543385,
0,
2.5497436150000006
],
[
1.4720951624847787,
4.1637138877796005,
2.5497436150000006
],
[
0,
0,
5.09948723
]
] | [
39,
48,
48,
48
] | [
1,
1,
1
] | -0.272719 | 0 | 0.020321 | 225 | 225 | [
"Y",
"Cd"
] |
mp-755950 | mp-755950 | Ba2Sc2O5 | # generated using pymatgen
data_Ba2Sc2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07803600
_cell_length_b 6.00058400
_cell_length_c 11.81679500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2Sc2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07803600
_cell_length_b 6.00058400
_cell_length_c 11.81679500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.039018,
1.3635367046559999,
10.324818280095
],
[
2.039018,
1.636755295344,
4.416420780095001
],
[
2.0390179999999996,
4.363828704656,
7.400374219905001
],
[
2.0390179999999996,
4.637047295344,
1.4919767199050007
],
[
-9.47384669150217e-17,
... | [
[
4.078036,
0,
2.497076867103838e-16
],
[
-3.674297994307411e-16,
6.000584,
3.674297994307411e-16
],
[
0,
0,
11.816795
]
] | [
56,
56,
56,
56,
21,
21,
21,
21,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.507444 | 2.7291 | 0 | 55 | 55 | [
"Ba",
"O",
"Sc"
] |
mp-1222983 | mp-1222983 | LaFe4(BiO4)3 | # generated using pymatgen
data_LaFe4(BiO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92101500
_cell_length_b 5.53526900
_cell_length_c 5.68817606
_cell_angle_alpha 89.52186952
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_LaFe4(BiO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53526900
_cell_length_b 7.92101500
_cell_length_c 5.68817606
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.47813048
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.478541946340235,
0.23792811990529858,
3.9605075000000003
],
[
5.544539771622823,
2.855376333939749,
1.9620670995600007
],
[
2.8274291461641607,
5.684070363062961,
5.947644612035001
],
[
5.544539771622823,
2.855376333939749,
5.95894790044
],
[
2... | [
[
5.535269000000001,
0,
3.389374731634786e-16
],
[
0.04746700031637735,
5.687978003951676,
3.4830033024328017e-16
],
[
0,
0,
7.921015
]
] | [
57,
26,
26,
26,
26,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.925064 | 1.5882 | 0.043977 | 6 | 6 | [
"Bi",
"Fe",
"La",
"O"
] |
mp-1216062 | mp-1216062 | YCr5Fe7 | # generated using pymatgen
data_YCr5Fe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73735700
_cell_length_b 6.32729054
_cell_length_c 6.32729054
_cell_angle_alpha 97.75390003
_cell_angle_beta 111.98470888
_cell_angle_gamma 68.01529112
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YCr5Fe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73735700
_cell_length_b 8.27221000
_cell_length_c 8.32264400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.384263104243327,
0.022864032633671066,
1.7948029240039727
],
[
0.8074013840529632,
2.146907435833578,
4.327365218409263
],
[
1.384295321157039,
3.6973200115696256,
2.8984048568965375
],
[
3.580570103055849,
2.156705468807206,
3.7855432231824913
],
... | [
[
4.392874645239341,
0,
1.7734722147985114
],
[
2.183087374001258,
5.867085612951262,
0.9198051453161669
],
[
0,
0,
6.327290165571998
]
] | [
39,
24,
24,
24,
24,
24,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | 0.027803 | 0 | 0.047447 | 44 | 44 | [
"Cr",
"Fe",
"Y"
] |
mp-29184 | mp-29184 | Cr2P | # generated using pymatgen
data_Cr2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84341018
_cell_length_b 6.84341018
_cell_length_c 6.84341018
_cell_angle_alpha 124.86965099
_cell_angle_beta 122.80449580
_cell_angle_gamma 83.48371946
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33367600
_cell_length_b 6.55129800
_cell_length_c 10.21244801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
1.1122718252823223,
1.1299111153953116,
5.445133550925025
],
[
0.1461765023174324,
4.3842981940801735,
3.5944246967460693
],
[
3.922487487318501,
0.9175368580501732,
2.418044258824891
],
[
4.236398742415581,
4.596672451425312,
-3.82401911408124
],
[
... | [
[
5.614708873146004,
0,
-2.9309547921977117
],
[
-1.636944744104176,
5.514209309475485,
-3.13582734508839
],
[
0,
0,
6.84341018
]
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.393836 | 0 | 0.012132 | 44 | 44 | [
"Cr",
"P"
] |
mp-555010 | mp-555010 | Sm2MnNiO6 | # generated using pymatgen
data_Sm2MnNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37049506
_cell_length_b 5.63323800
_cell_length_c 7.67716721
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.75695763
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sm2MnNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37049506
_cell_length_b 5.63323800
_cell_length_c 9.35047201
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.81110616
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.7733899955401244,
3.178081349508,
1.9378812888304746
],
[
0.08816662417538938,
5.271775650492001,
5.765074404477119
],
[
2.597056747189345,
2.4551566504920004,
5.762066899876238
],
[
5.2822801185540795,
0.36146234950800005,
1.9348737842295949
],
[
... | [
[
5.370446742729469,
0,
0.022780978706712775
],
[
-3.4493634427676193e-16,
5.633238,
3.4493634427676193e-16
],
[
0,
0,
7.67716721
]
] | [
62,
62,
62,
62,
25,
25,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.807459 | 0 | 0 | 14 | 14 | [
"Mn",
"Ni",
"O",
"Sm"
] |
mp-1104495 | mp-1104495 | La3Rh2 | # generated using pymatgen
data_La3Rh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72693270
_cell_length_b 7.72693270
_cell_length_c 7.72693283
_cell_angle_alpha 71.22332961
_cell_angle_beta 71.22332961
_cell_angle_gamma 71.22332912
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La3Rh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99860806
_cell_length_b 8.99860806
_cell_length_c 17.15880428
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.8385687272543205,
1.4340378171967585,
2.5669813456372945
],
[
7.25852796631744,
5.6614710380851925,
10.134244975519012
],
[
5.948082059494529,
5.929738036885692,
6.164631055754735
],
[
6.706265257344742,
2.360030104846474,
... | [
[
7.315708442542613,
0,
2.4871467455781535
],
[
1.7813882510291474,
7.095508855281951,
2.4871467455781535
],
[
0,
0,
7.72693283
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.661729 | 0 | 0.006689 | 148 | 148 | [
"La",
"Rh"
] |
mp-11352 | mp-11352 | PrAl5Ni2 | # generated using pymatgen
data_PrAl5Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29800949
_cell_length_b 6.29800949
_cell_length_c 6.29800949
_cell_angle_alpha 142.99556288
_cell_angle_beta 111.90841710
_cell_angle_gamma 80.11256943
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_PrAl5Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99723800
_cell_length_b 7.05194800
_cell_length_c 9.64115200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.451214182857571,
2.845927107799913,
5.59246326102798
],
[
1.9133021662239926,
2.6680509717082033,
6.878491016120639
],
[
3.1984999629272264,
3.0238032438916242,
3.0379464981047906
],
[
2.6967637729802534,
0.8622533032670021,
... | [
[
3.7906262365639236,
0,
1.2684890078305295
],
[
1.3211758925872958,
5.691854215599826,
2.3499390173650667
],
[
0,
0,
6.298009489029834
]
] | [
59,
13,
13,
13,
13,
13,
28,
28
] | [
1,
1,
1
] | -0.590785 | 0 | 0 | 71 | 71 | [
"Al",
"Ni",
"Pr"
] |
mp-22063 | mp-22063 | UCrS3 | # generated using pymatgen
data_UCrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10344200
_cell_length_b 7.06934700
_cell_length_c 8.86798400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | # generated using pymatgen
data_UCrS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10344200
_cell_length_b 7.06934700
_cell_length_c 8.86798400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
5.757810182982,
2.695768230204,
2.2169960000000004
],
[
2.706089182982,
0.8389052697959999,
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],
[
3.397352817018,
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],
[
0.3456318170179997,
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],
[
0,
0,
0
],
[
0,... | [
[
6.103442,
0,
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],
[
-4.328726587805972e-16,
7.069347,
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],
[
0,
0,
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]
] | [
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24,
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24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.382009 | 0 | 0.0169 | 62 | 62 | [
"Cr",
"S",
"U"
] |
mp-772016 | mp-772016 | Li3Ni3SbO8 | # generated using pymatgen
data_Li3Ni3SbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.41826353
_cell_length_b 10.42318612
_cell_length_c 14.76829112
_cell_angle_alpha 19.23641658
_cell_angle_beta 19.23278926
_cell_angle_gamma 33.11107593
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li3Ni3SbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94883007
_cell_length_b 5.94883007
_cell_length_c 14.76829112
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.4850984607539963,
2.120972450347169,
1.520940761203565
],
[
4.454358907497686,
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],
[
2.970137526964011,
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0.04279048542259626
],
[
4.454442034357912,
2.1209003372838584,
4.516773787455354
],
[... | [
[
5.938657481015607,
0,
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],
[
-2.9685318233973885,
4.2419449006943495,
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],
[
0,
0,
5.99825325938628
]
] | [
3,
3,
3,
28,
28,
28,
51,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.629569 | 0 | 0.065788 | 166 | 166 | [
"Li",
"Ni",
"O",
"Sb"
] |
mp-1213704 | mp-1213704 | Cs3LiPb4 | # generated using pymatgen
data_Cs3LiPb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.47153919
_cell_length_b 9.47153919
_cell_length_c 10.90274100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.15926617
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs3LiPb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37740800
_cell_length_b 17.44746600
_cell_length_c 10.90274100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.6887039994771897,
4.678171610396564,
8.177055750000003
],
[
1.939394117519879e-16,
4.045561388265581,
2.725685250000001
],
[
-4.785595231153382e-16,
6.7733156697532575,
10.311725215872002
],
[
3.6887039994771893,
1.9504173289088877,
0.5910157841280018
... | [
[
7.377407998954379,
0,
2.089849599094769e-15
],
[
-3.6887039994771897,
8.723732998662145,
5.799645076016105e-16
],
[
0,
0,
10.902741
]
] | [
55,
55,
55,
55,
55,
55,
3,
3,
82,
82,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.251925 | 0.7565 | 0 | 63 | 63 | [
"Cs",
"Li",
"Pb"
] |
mp-685136 | mp-685136 | BiF3 | # generated using pymatgen
data_BiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12393347
_cell_length_b 4.12393347
_cell_length_c 7.02804300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999156
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BiF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12393347
_cell_length_b 4.12393347
_cell_length_c 7.02804300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
-1.1819446533335725e-15,
2.3809539977780547,
1.7570107500000007
],
[
2.061966998046236,
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5.271032250000001
],
[
0,
0,
5.27103225
],
[
0,
0,
1.75701075
],
[
2.061966998046236,
1.1904769988890271,
2.9590591125480006
],
... | [
[
4.123933996092472,
0,
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],
[
-2.061966998046237,
3.5714309966670825,
2.5251809619660684e-16
],
[
0,
0,
7.028043
]
] | [
83,
83,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.707266 | 5.0814 | 0.071401 | 194 | 194 | [
"Bi",
"F"
] |
mp-758926 | mp-758926 | LiFePO4 | # generated using pymatgen
data_LiFePO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54813815
_cell_length_b 6.28578863
_cell_length_c 5.55054423
_cell_angle_alpha 76.19430402
_cell_angle_beta 62.65709366
_cell_angle_gamma 103.80233452
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiFePO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77070222
_cell_length_b 9.48049325
_cell_length_c 11.16970906
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6692412410542371,
2.5533772879420233,
0.24727262883127812
],
[
-1.4158490903243115,
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3.389547069087875
],
[
3.823063166467297,
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0.24600167548008467
],
[
1.7347171637360177,
1.9776064997794587,
3.390995768885249
]... | [
[
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0,
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],
[
-2.9506449540061337,
4.510860837525282,
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],
[
0,
0,
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] | [
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3,
26,
26,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.415661 | 3.5158 | 0.064547 | 43 | 43 | [
"Fe",
"Li",
"O",
"P"
] |
mp-863685 | mp-863685 | Pm2GePd | # generated using pymatgen
data_Pm2GePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15234063
_cell_length_b 5.15234063
_cell_length_c 5.15234063
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pm2GePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28651000
_cell_length_b 7.28651000
_cell_length_c 7.28651000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.462057874530719,
3.1551513811275034,
7.728510945
],
[
1.4873526248435742,
1.0517171270425,
2.5761703150000015
],
[
2.974705249687146,
2.1034342540850015,
5.152340630000001
],
[
0,
0,
0
]
] | [
[
4.462057874530719,
0,
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],
[
1.487352624843572,
4.206868508170006,
2.5761703150000006
],
[
0,
0,
5.152340629999999
]
] | [
61,
61,
32,
46
] | [
1,
1,
1
] | -0.741658 | 0 | 0 | 225 | 225 | [
"Pm",
"Ge",
"Pd"
] |
mp-1026958 | mp-1026958 | TeMo2Se2S | # generated using pymatgen
data_TeMo2Se2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34336610
_cell_length_b 3.34336610
_cell_length_c 38.02326000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000188
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_TeMo2Se2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34336610
_cell_length_b 3.34336610
_cell_length_c 38.02326000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.6716830024971359,
0.9651466680591648,
22.06349091738
],
[
1.6716830024971359,
0.9651466680591648,
18.27025247652
],
[
0,
0,
34.452039374280005
],
[
0,
0,
20.166928731840002
],
[
1.6716830024971359,
0.9651466680591648,
27.308457425040004... | [
[
3.3433660049942726,
0,
9.470985075184491e-16
],
[
-1.6716830024971367,
2.895440004177494,
2.0472212963713847e-16
],
[
0,
0,
38.02326
]
] | [
52,
52,
42,
42,
42,
42,
34,
34,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.893346 | 0.3145 | 0.040082 | 156 | 156 | [
"Mo",
"S",
"Se",
"Te"
] |
mp-754009 | mp-754009 | ScBiO3 | # generated using pymatgen
data_ScBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91843586
_cell_length_b 5.91843586
_cell_length_c 5.91843565
_cell_angle_alpha 58.49293785
_cell_angle_beta 58.49293785
_cell_angle_gamma 58.49293269
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78311018
_cell_length_b 5.78311018
_cell_length_c 14.66007666
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.2831799466822,
3.694253410415042,
8.32014735187389
],
[
1.8942668593148528,
1.3245624559229179,
2.5354900908011944
],
[
6.738724895532651,
4.712040414751319,
5.720709317726539
],
[
3.349811808165303,
2.342349460259194,
5.854487706653839
],
[
3.... | [
[
5.045914926905259,
0,
2.825439436072696
],
[
1.7319112478294367,
4.739381908984249,
2.8254394360726955
],
[
0,
0,
5.91843565
]
] | [
21,
21,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.783798 | 3.2425 | 0.021432 | 161 | 161 | [
"Sc",
"Bi",
"O"
] |
mp-754675 | mp-754675 | MnOF | # generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10399800
_cell_length_b 4.78788400
_cell_length_c 14.13417488
_cell_angle_alpha 87.75320936
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78788400
_cell_length_b 3.10399800
_cell_length_c 14.13417488
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.24679064
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
0,
0,
0
],
[
-1.3857903200499093e-17,
0.22631673410076297,
4.690437017651267
],
[
3.1039979999999994,
4.557886502359712,
9.256034400214654
],
[
1.5519989999999997,
2.820837991265643,
2.257889847039575
],
[
1.5519989999999997,
2.39210161823023... | [
[
3.103998,
0,
1.900650607629893e-16
],
[
-2.9294795900008644e-16,
4.784203236460475,
-0.1877034621340789
],
[
0,
0,
14.13417488
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.334011 | 0.9329 | 0.053066 | 10 | 10 | [
"F",
"Mn",
"O"
] |
mp-629443 | mp-629443 | Li2EuGeS4 | # generated using pymatgen
data_Li2EuGeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04132579
_cell_length_b 6.04132579
_cell_length_c 6.04132579
_cell_angle_alpha 114.09514191
_cell_angle_beta 114.09514191
_cell_angle_gamma 100.57333498
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li2EuGeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57226800
_cell_length_b 6.57226800
_cell_length_c 7.72017200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9580776912163356,
1.2511075467143207,
3.020662895136573
],
[
0.3592952729057738,
3.7533226401429616,
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],
[
3.916155382432671,
2.502215093428641,
2.7314728257010756e-10
],
[
0,
0,
0
],
[
1.2909343075054547,
3.18198185900002... | [
[
5.514937800743234,
0,
-2.466389739731311
],
[
-3.197564836621124,
5.004430186857282,
-1.1085463099910842
],
[
0,
0,
6.041325789999999
]
] | [
3,
3,
63,
32,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.473793 | 0.2958 | 0 | 121 | 121 | [
"Eu",
"Ge",
"Li",
"S"
] |
mp-601820 | mp-601820 | Fe3Co | # generated using pymatgen
data_Fe3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03286300
_cell_length_b 4.03286300
_cell_length_c 2.84191800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | # generated using pymatgen
data_Fe3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03286300
_cell_length_b 4.03286300
_cell_length_c 2.84191800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | [
[
0,
0,
0
],
[
1.4209589999999999,
2.0164315,
2.1047946366222603e-16
],
[
1.420959,
1.079965470401357e-32,
2.0164315
],
[
2.841918,
2.0164315,
2.0164315000000004
]
] | [
[
2.841918,
0,
1.740172891069624e-16
],
[
-2.4694163821748963e-16,
4.032863,
2.4694163821748963e-16
],
[
0,
0,
4.032863
]
] | [
26,
26,
26,
27
] | [
1,
1,
1
] | -0.047898 | 0 | 0 | 123 | 123 | [
"Fe",
"Co"
] |
mp-975298 | mp-975298 | RbNa3 | # generated using pymatgen
data_RbNa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87829738
_cell_length_b 6.87829738
_cell_length_c 6.87829738
_cell_angle_alpha 128.93247779
_cell_angle_beta 128.93247779
_cell_angle_gamma 75.11924411
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbNa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92968200
_cell_length_b 5.92968200
_cell_length_c 10.90512000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.707660560382941,
1.3023413237491324,
0.8832015809403052
],
[
0.4219045426729167,
3.9070239712473964,
0.8832015810314702
],
[
2.0647825515279288,
2.6046826474982647,
-2.5559471090141135
]
] | [
[
5.350538569237954,
0,
-2.555947109105279
],
[
-1.2209734661820957,
5.209365294996529,
-2.5559471089229477
],
[
0,
0,
6.878297380000001
]
] | [
37,
11,
11,
11
] | [
1,
1,
1
] | 0.056731 | 0 | 0.056731 | 139 | 139 | [
"Na",
"Rb"
] |
mp-1276230 | mp-1276230 | V2Si2O7 | # generated using pymatgen
data_V2Si2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21146860
_cell_length_b 5.38436350
_cell_length_c 4.68632667
_cell_angle_alpha 83.75830317
_cell_angle_beta 97.84196763
_cell_angle_gamma 73.74324431
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2Si2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68632667
_cell_length_b 5.21146860
_cell_length_c 5.38436350
_cell_angle_alpha 106.25675569
_cell_angle_beta 96.24169683
_cell_angle_gamma 97.84196763
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.338715031257072,
1.581535839190612,
2.7445537765957884
],
[
-0.5550322647129995,
3.344486880262853,
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],
[
2.0963450403206183,
3.7987046747426296,
2.720823549894172
],
[
1.6873394759476528,
1.1273081926851016,
0.6951192707601679
],
... | [
[
4.6585466152978,
0,
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],
[
-0.8748620990295284,
4.926012867427731,
-1.4589100405453466
],
[
0,
0,
5.3843635
]
] | [
23,
23,
14,
14,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.894372 | 1.7986 | 0.039793 | 2 | 2 | [
"O",
"Si",
"V"
] |
mp-1064427 | mp-1064427 | GdBr | # generated using pymatgen
data_GdBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82653927
_cell_length_b 3.82653927
_cell_length_c 10.12157300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998729
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82653927
_cell_length_b 3.82653927
_cell_length_c 10.12157300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-8.685348698596856e-17,
2.209253336124766,
1.4348038237610008
],
[
1.9132700025612455,
1.104626668062383,
8.686769176239
],
[
-8.685348698596856e-17,
2.209253336124766,
6.721473468402001
],
[
1.9132700025612455,
1.104626668062383,
3.4000995315980003
]
... | [
[
3.826540005122491,
0,
1.0839705621213786e-15
],
[
-1.9132700025612457,
3.31388000418715,
2.3430795344085747e-16
],
[
0,
0,
10.121573
]
] | [
64,
64,
35,
35
] | [
1,
1,
1
] | -1.482157 | 0 | 0.063422 | 164 | 164 | [
"Br",
"Gd"
] |
mp-34932 | mp-34932 | CaHN | # generated using pymatgen
data_CaHN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79468946
_cell_length_b 3.79468946
_cell_length_c 3.79468946
_cell_angle_alpha 124.30591114
_cell_angle_beta 124.30591114
_cell_angle_gamma 82.69087676
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaHN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54509600
_cell_length_b 3.54509600
_cell_length_c 5.69765400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | [
[
2.1382666902383076,
2.8482101835894116,
0.2528352214659818
],
[
0.8156392184279715,
1.0864462972121347,
1.5439233482100905
],
[
1.226608903749299,
1.633865404577217,
-1.472841659116983
]
] | [
[
3.134565857038273,
0,
-1.6559597014446434
],
[
-0.874826899116902,
3.0100134569687684,
-1.6559597007074607
],
[
0,
0,
3.79468946
]
] | [
20,
1,
7
] | [
1,
1,
1
] | -0.855817 | 2.4395 | 0 | 107 | 107 | [
"Ca",
"H",
"N"
] |
mp-1189949 | mp-1189949 | Lu2Co7 | # generated using pymatgen
data_Lu2Co7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90395869
_cell_length_b 4.90395900
_cell_length_c 12.29268737
_cell_angle_alpha 78.49423840
_cell_angle_beta 78.49423785
_cell_angle_gamma 60.00000463
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Lu2Co7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90395894
_cell_length_b 4.90395894
_cell_length_c 35.88655801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.36864995322102573,
0.21872068770132905,
10.481659714182893
],
[
6.739910656517223,
3.998801250234054,
3.7673784564365276
],
[
1.053119037211502,
0.6248174400612514,
7.119105682937885
],
[
6.055441572526747,
3.5927044978741325,
7.129920194994166
],
... | [
[
4.805412234610756,
0,
0.9781754081626938
],
[
2.303148375127493,
4.217521937935383,
0.978175392456728
],
[
0,
0,
12.29268737
]
] | [
71,
71,
71,
71,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.205261 | 0 | 0 | 166 | 166 | [
"Co",
"Lu"
] |
mp-30075 | mp-30075 | Ti4FeS8 | # generated using pymatgen
data_Ti4FeS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52055836
_cell_length_b 6.52055836
_cell_length_c 8.02618645
_cell_angle_alpha 54.11122311
_cell_angle_beta 54.11122311
_cell_angle_gamma 62.67000983
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti4FeS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.13895600
_cell_length_b 6.78191600
_cell_length_c 8.02618645
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.33945445
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.8125355342783074,
1.2388360481865184,
1.7341104386171953
],
[
-1.0592331864372133,
3.9390105694109527,
1.6106378252999494
],
[
-1.006986543076634,
3.8606283273137625,
-1.6967989322383954
],
[
3.7602888909177263,
1.3172182902837093,
5.041547196155541
... | [
[
6.3075773488817815,
0,
-1.6529214482362342
],
[
-3.5542750010406867,
5.177846617597471,
-1.7534865120033123
],
[
0,
0,
6.751156224156691
]
] | [
22,
22,
22,
22,
26,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.51806 | 0 | 0.007001 | 12 | 12 | [
"Fe",
"S",
"Ti"
] |
mp-1114586 | mp-1114586 | Rb2NaBiI6 | # generated using pymatgen
data_Rb2NaBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79875737
_cell_length_b 8.79875737
_cell_length_c 8.79875737
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb2NaBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.44332200
_cell_length_b 12.44332200
_cell_length_c 12.44332200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.5399824680518517,
1.796038827254407,
4.399378685
],
[
7.619947404155556,
5.388116481763223,
13.198136055000003
],
[
5.079964936103704,
3.5920776545088167,
8.79875737
],
[
0,
0,
0
],
[
3.796923272156929,
5.406572576752089,
6.576464019816... | [
[
7.619947404155556,
0,
4.399378685000001
],
[
2.539982468051852,
7.1841553090176316,
4.399378685000001
],
[
0,
0,
8.79875737
]
] | [
37,
37,
11,
83,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.235745 | 2.2563 | 0.050225 | 225 | 225 | [
"Bi",
"I",
"Na",
"Rb"
] |
mp-764850 | mp-764850 | Li3(NiO2)4 | # generated using pymatgen
data_Li3(NiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58343000
_cell_length_b 5.67402283
_cell_length_c 5.71751264
_cell_angle_alpha 118.23184208
_cell_angle_beta 118.30903353
_cell_angle_gamma 91.46071003
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li3(NiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58343000
_cell_length_b 5.67402283
_cell_length_c 5.71751264
_cell_angle_alpha 118.23184208
_cell_angle_beta 118.30903353
_cell_angle_gamma 91.46071003
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-0.8050206082216476,
2.3663378057143247,
-1.3420212287538036
],
[
2.4578331319620457,
0,
-1.3239066948447096
],
[
2.4578331319620457,
0,
1.5348496251552903
],
[
1.652812523740398,
2.3663378057143247,
-2.665927923598513
],
[
1.652812523740398,
... | [
[
4.915666263924091,
0,
-2.647813389689419
],
[
-1.6100412164432951,
4.7326756114286495,
-2.684042457507607
],
[
0,
0,
5.71751264
]
] | [
3,
3,
3,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.307619 | 0 | 0.06199 | 2 | 2 | [
"Li",
"Ni",
"O"
] |
mp-1120754 | mp-1120754 | Li2HClO | # generated using pymatgen
data_Li2HClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55775100
_cell_length_b 5.84402300
_cell_length_c 9.53079200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2HClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55775100
_cell_length_b 5.84402300
_cell_length_c 9.53079200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.00028344530099979606,
3.330602212068,
8.357923205688
],
[
2.7785920546989993,
5.4354322879320005,
3.592527205688001
],
[
2.779158945301,
2.513420787932,
1.1728687943120004
],
[
5.557467554699,
0.408590712068,
5.938264794312
],
[
5.557467554699,... | [
[
5.557751,
0,
3.4031409863040006e-16
],
[
-3.5784320305467564e-16,
5.844023,
3.5784320305467564e-16
],
[
0,
0,
9.530792
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
1,
1,
1,
1,
17,
17,
17,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.932672 | 4.9692 | 0 | 62 | 62 | [
"Cl",
"H",
"Li",
"O"
] |
mp-754745 | mp-754745 | Na2SnO3 | # generated using pymatgen
data_Na2SnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61509404
_cell_length_b 5.61509404
_cell_length_c 5.85071794
_cell_angle_alpha 80.62135717
_cell_angle_beta 80.62135717
_cell_angle_gamma 119.88426324
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2SnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62491400
_cell_length_b 9.71995200
_cell_length_c 5.85071794
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.98662480
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2766417533924612,
2.332986989067333,
-0.91502563574983
],
[
-1.6589189941059597,
3.939365180389645,
4.9356923042501695
],
[
4.212202500890882,
0.7266087977450209,
-0.91502563574983
],
[
0,
0,
2.92535897
],
[
-0.1600797865094969,
3.119180274... | [
[
5.540036928032532,
0,
-0.9150256357498301
],
[
-2.98675342124761,
4.665973978134666,
-0.9150256357498301
],
[
0,
0,
5.85071794
]
] | [
11,
11,
11,
11,
50,
50,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.071554 | 2.4747 | 0.001254 | 12 | 12 | [
"Na",
"O",
"Sn"
] |
mp-22483 | mp-22483 | NaInTe2 | # generated using pymatgen
data_NaInTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97963116
_cell_length_b 6.97963116
_cell_length_c 6.97963116
_cell_angle_alpha 105.78909525
_cell_angle_beta 105.78909525
_cell_angle_gamma 117.11679163
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaInTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42139800
_cell_length_b 8.42139800
_cell_length_c 7.28156000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1548857485407247,
4.131067440800093,
-2.8487061926264547
],
[
0.7182952495135752,
1.3770224802666984,
-0.9495687308754848
],
[
-1.2032583832007435,
4.131067440800093,
1.590678118397902
],
[
4.076439381255043,
1.3770224802666977,
1.5906781181001597
],... | [
[
6.716288263482936,
0,
-1.899137462048712
],
[
-3.8431072654286367,
5.508089921066791,
-1.8991374614532275
],
[
0,
0,
6.979631160000001
]
] | [
11,
11,
49,
49,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.780984 | 1.1916 | 0 | 140 | 140 | [
"Na",
"In",
"Te"
] |
mp-1206675 | mp-1206675 | PuC2 | # generated using pymatgen
data_PuC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66005500
_cell_length_b 3.66005500
_cell_length_c 4.01363191
_cell_angle_alpha 117.12626054
_cell_angle_beta 117.12626054
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PuC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66005500
_cell_length_b 3.66005500
_cell_length_c 6.13555000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu... | [
[
0,
0,
0
],
[
0.9417512816734015,
1.232108313382005,
1.8382611135665246
],
[
1.4607713384669454,
1.911161454393651,
-1.16225446663287
]
] | [
[
3.257462927922661,
0,
-1.6688133137755476
],
[
-0.8549403077823136,
3.143269767775656,
-1.668812404119065
],
[
0,
0,
4.0136323648282675
]
] | [
94,
6,
6
] | [
1,
1,
1
] | 0.009182 | 0 | 0.045619 | 139 | 139 | [
"C",
"Pu"
] |
mp-1101885 | mp-1101885 | Na2PS3 | # generated using pymatgen
data_Na2PS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60457726
_cell_length_b 6.60457726
_cell_length_c 7.60418973
_cell_angle_alpha 81.38683443
_cell_angle_beta 81.38683443
_cell_angle_gamma 118.10202528
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2PS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79313400
_cell_length_b 11.32850800
_cell_length_c 7.60418973
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.93048102
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2147776187062873,
1.9018624133768927,
-0.9891182558533925
],
[
0.018963776518575608,
3.7351728410250042,
-0.9891182558533925
],
[
4.721033332005916,
1.0377838273706435,
2.8129766091466073
],
[
-1.4872919367810546,
4.599251427031253,
2.8129766091466073
... | [
[
6.53009080022986,
0,
-0.9891182558533925
],
[
-3.296349405004997,
5.637035254401897,
-0.9891182558533925
],
[
0,
0,
7.60418973
]
] | [
11,
11,
11,
11,
15,
15,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.093418 | 2.8018 | 0 | 12 | 12 | [
"Na",
"P",
"S"
] |
mp-780712 | mp-780712 | CeCrO3 | # generated using pymatgen
data_CeCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48624600
_cell_length_b 5.71975700
_cell_length_c 7.80831500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48624600
_cell_length_b 5.71975700
_cell_length_c 7.80831500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.662321568912,
0.339032876418,
1.9520787500000003
],
[
5.405444568912,
2.5208456235820003,
5.856236250000001
],
[
0.08080143108799981,
3.1989113764180006,
1.9520787500000003
],
[
2.8239244310879994,
5.3807241235820005,
5.856236250000001
],
[
0,
... | [
[
5.486246,
0,
3.359356801617485e-16
],
[
-3.502341050975334e-16,
5.719757,
3.502341050975334e-16
],
[
0,
0,
7.808315
]
] | [
58,
58,
58,
58,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.101633 | 0 | 0.052961 | 62 | 62 | [
"Ce",
"Cr",
"O"
] |
mp-1523293 | mp-1523293 | Ba2SrSeO6 | # generated using pymatgen
data_Ba2SrSeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99751956
_cell_length_b 5.99751956
_cell_length_c 5.99751956
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2SrSeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48177350
_cell_length_b 8.48177350
_cell_length_c 8.48177350
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.194004298654068,
3.6727156610903697,
8.996279340000001
],
[
1.7313347662180225,
1.2242385536967888,
2.9987597799999994
],
[
3.4626695324360455,
2.4484771073935794,
5.99751956
],
[
0,
0,
0
],
[
2.483551660286643,
3.8331588813491497,
4.30... | [
[
5.194004298654068,
0,
2.9987597800000003
],
[
1.731334766218023,
4.89695421478716,
2.9987597800000003
],
[
0,
0,
5.99751956
]
] | [
56,
56,
38,
34,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.496049 | 2.3123 | 0 | 225 | 225 | [
"Ba",
"O",
"Se",
"Sr"
] |
mp-1025165 | mp-1025165 | Zr(VGa2)2 | # generated using pymatgen
data_Zr(VGa2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27677036
_cell_length_b 5.27677036
_cell_length_c 5.27677036
_cell_angle_alpha 104.09447319
_cell_angle_beta 104.09447319
_cell_angle_gamma 120.86100143
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Zr(VGa2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49055000
_cell_length_b 6.49055000
_cell_length_c 5.20795000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
2.2648274371966854,
2.2947559586498008,
3.92339198036865
],
[
4.5296548741632865,
2.2947559586498008,
5.208398780606755
],
[
4.529654874211843,
2.7790412561632545,
7.846783960634305
],
[
2.2648274371481283,
1.8104706611363468,
... | [
[
4.529654873933201,
0,
2.57001360047621
],
[
2.26482743742677,
4.5895119172996015,
1.285006800499194
],
[
0,
0,
5.27677036
]
] | [
40,
23,
23,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.399636 | 0 | 0 | 139 | 139 | [
"Zr",
"V",
"Ga"
] |
mp-862957 | mp-862957 | PmSbPd2 | # generated using pymatgen
data_PmSbPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89393412
_cell_length_b 4.89393412
_cell_length_c 4.89393412
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PmSbPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92106801
_cell_length_b 6.92106801
_cell_length_c 6.92106801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8255141815782934,
1.9979402381327689,
4.893934119999999
],
[
0,
0,
0
],
[
4.238271272367441,
2.9969103571991544,
7.340901179999999
],
[
1.4127570907891467,
0.998970119066384,
2.446967059999999
]
] | [
[
4.238271272367442,
0,
2.4469670599999995
],
[
1.412757090789146,
3.9958804762655395,
2.44696706
],
[
0,
0,
4.893934119999999
]
] | [
61,
51,
46,
46
] | [
1,
1,
1
] | -0.822493 | 0 | 0 | 225 | 225 | [
"Pd",
"Pm",
"Sb"
] |
mp-1096861 | mp-1096861 | Cd | # generated using pymatgen
data_Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20387961
_cell_length_b 3.20387961
_cell_length_c 3.20387961
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd
_... | # generated using pymatgen
data_Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53097000
_cell_length_b 4.53097000
_cell_length_c 4.53097000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd
_... | [
[
0,
0,
0
]
] | [
[
2.77464113292698,
0,
1.6019398049999996
],
[
0.9248803776423261,
2.6159567472690566,
1.6019398049999996
],
[
0,
0,
3.20387961
]
] | [
48
] | [
1,
1,
1
] | 0 | 0 | 0 | 225 | 225 | [
"Cd"
] |
mp-22373 | mp-22373 | CrPb2O5 | # generated using pymatgen
data_CrPb2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60967453
_cell_length_b 7.60967453
_cell_length_c 7.26171135
_cell_angle_alpha 68.98883225
_cell_angle_beta 68.98883225
_cell_angle_gamma 45.03499098
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrPb2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.05906600
_cell_length_b 5.82848600
_cell_length_c 7.26171135
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.83886003
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.538027643805323,
5.645977965888251,
0.9245081307661168
],
[
0.7666963371817066,
1.046416033322611,
1.8493712445422124
],
[
1.9519625093398423,
5.084365646262475,
-2.9012871801044904
],
[
2.352761471647187,
1.608028352948389,
5.675166555412822
],
[
... | [
[
5.384137587769901,
0,
-2.2321091990631436
],
[
-1.079413606782872,
6.692393999210863,
-2.6036859556285243
],
[
0,
0,
7.60967453
]
] | [
24,
24,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.696236 | 1.9222 | 0 | 12 | 12 | [
"Cr",
"O",
"Pb"
] |
mp-1018891 | mp-1018891 | PdCl2 | # generated using pymatgen
data_PdCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28004200
_cell_length_b 5.79006300
_cell_length_c 6.46678073
_cell_angle_alpha 73.03451491
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PdCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79006300
_cell_length_b 4.28004200
_cell_length_c 6.46678073
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.96548509
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.233390365
],
[
2.140021,
0,
6.46678073
],
[
1.0453018175339999,
1.3026680127969508,
1.6007499819978954
],
[
3.1853228175339994,
4.235415537908563,
-0.05687437851198694
],
[
3.2347401824659996,
4.235415537908563,
3.1765159864880124... | [
[
4.280042,
0,
2.620769867758118e-16
],
[
-3.3910981468910576e-16,
5.5380835507055135,
-1.6895147615140917
],
[
0,
0,
6.46678073
]
] | [
46,
46,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.876671 | 0.7937 | 0.013525 | 14 | 14 | [
"Cl",
"Pd"
] |
mp-1079902 | mp-1079902 | SnH4 | # generated using pymatgen
data_SnH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02428350
_cell_length_b 7.02428350
_cell_length_c 4.84652400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.84951849
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SnH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00769400
_cell_length_b 13.46479200
_cell_length_c 4.84652400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
2.7911390790729347,
3.634893,
2.35320568462682
],
[
1.050018962148213,
1.211631,
3.527786033674981
],
[
1.931852819461558,
1.211631,
-0.5337689080833837
],
[
1.9093052217595903,
3.634893,
6.414760626385185
],
[
2.145935921730977,
1.211631,
... | [
[
3.8411580412211475,
0,
-1.1432917816981993
],
[
7.79380501660141e-16,
4.846524,
2.967640051795413e-16
],
[
0,
0,
7.0242835
]
] | [
50,
50,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | 0.050275 | 0 | 0.050275 | 63 | 63 | [
"H",
"Sn"
] |
mp-11010 | mp-11010 | KNdTe4 | # generated using pymatgen
data_KNdTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94901100
_cell_length_b 6.94901100
_cell_length_c 9.00791000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KNdTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94901100
_cell_length_b 6.94901100
_cell_length_c 9.00791000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4745055,
3.4745055,
4.255042039194874e-16
],
[
0,
0,
0
],
[
3.4745055,
3.4745055,
4.503955
],
[
0,
0,
4.503955
],
[
2.4730487797349996,
5.947554279735,
2.5835676750100007
],
[
1.0014567202649998,
2.473048779735,
2.583567... | [
[
6.949011,
0,
4.255042039194874e-16
],
[
-4.255042039194874e-16,
6.949011,
4.255042039194874e-16
],
[
0,
0,
9.00791
]
] | [
19,
19,
60,
60,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.236092 | 0.1633 | 0.00413 | 125 | 125 | [
"K",
"Nd",
"Te"
] |
mp-1212806 | mp-1212806 | DyNiAs | # generated using pymatgen
data_DyNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04879000
_cell_length_b 4.04879000
_cell_length_c 15.54649200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000008
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04879000
_cell_length_b 4.04879000
_cell_length_c 15.54649200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
11.659869
],
[
0,
0,
3.886623
],
[
0,
0,
0
],
[
0,
0,
7.773246
],
[
2.024394997552103,
1.1687849986672307,
13.451555563524002
],
[
5.90313353935549e-16,
2.337569997334462,
2.0949364364760026
],
[
5.9031335393... | [
[
4.0487899951042055,
0,
1.1469288602835425e-15
],
[
-2.024394997552102,
3.506354996001692,
2.4791688569599064e-16
],
[
0,
0,
15.546492
]
] | [
66,
66,
66,
66,
28,
28,
28,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.053609 | 0 | 0 | 194 | 194 | [
"As",
"Dy",
"Ni"
] |
mp-23290 | mp-23290 | PtCl2 | # generated using pymatgen
data_PtCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62061340
_cell_length_b 8.62061340
_cell_length_c 8.62061335
_cell_angle_alpha 108.12969158
_cell_angle_beta 108.12969158
_cell_angle_gamma 108.12969064
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PtCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.95990603
_cell_length_b 13.95990603
_cell_length_c 9.17593845
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.31905273163047554,
0.5191714090634291,
2.3103650233082704
],
[
-0.5735267241340756,
2.2819685154889133,
-0.4157006666839685
],
[
2.2949453712430143,
0.5191714090634274,
-0.41570066668396877
],
[
2.1967938923246577,
6.789910668669231,
3.671379400879193
... | [
[
8.192639656075109,
0,
-2.6824673079023875
],
[
-3.700900392507438,
7.3090820777326595,
-2.6824673079023875
],
[
0,
0,
8.62061335
]
] | [
78,
78,
78,
78,
78,
78,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.781453 | 1.8306 | 0 | 166 | 166 | [
"Cl",
"Pt"
] |
mp-1563 | mp-1563 | CaSi | # generated using pymatgen
data_CaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81803561
_cell_length_b 5.81803561
_cell_length_c 3.90152200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.85599531
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56003200
_cell_length_b 10.70533800
_cell_length_c 3.90152200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
2.9261415000000013,
3.613683664876497,
2.665612104204893
],
[
0.9753805000000002,
0.5816055264629624,
1.3654035197115353
],
[
2.926141500000001,
2.387304142596571,
-0.21349209964725924
],
[
0.9753805000000006,
1.8079850487428881,
4.2445077235636886
]
] | [
[
3.901522,
0,
2.3889932145514897e-16
],
[
1.6061952880908809e-15,
4.19528919133946,
-1.7870199860835703
],
[
0,
0,
5.818035609999999
]
] | [
20,
20,
14,
14
] | [
1,
1,
1
] | -0.502968 | 0 | 0 | 63 | 63 | [
"Ca",
"Si"
] |
mp-989630 | mp-989630 | LaWN3 | # generated using pymatgen
data_LaWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65469300
_cell_length_b 5.69262800
_cell_length_c 8.00222000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LaWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65469300
_cell_length_b 5.69262800
_cell_length_c 8.00222000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0.09995235346799966,
5.68121428086,
2.0005550000000003
],
[
5.554740646532,
0.011413719139999999,
6.001665
],
[
2.9272988534680002,
2.85772771914,
2.0005550000000003
],
[
2.7273941465319997,
2.8349002808600003,
6.001665
],
[
2.8273465,
0,
... | [
[
5.654693,
0,
3.462500841305472e-16
],
[
-3.4857293294682997e-16,
5.692628,
3.4857293294682997e-16
],
[
0,
0,
8.00222
]
] | [
57,
57,
57,
57,
74,
74,
74,
74,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.191767 | 0 | 0.030609 | 62 | 62 | [
"La",
"N",
"W"
] |
mp-1516596 | mp-1516596 | Eu2NbFeO6 | # generated using pymatgen
data_Eu2NbFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67923306
_cell_length_b 5.67923306
_cell_length_c 5.67923306
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Eu2NbFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03164842
_cell_length_b 8.03164842
_cell_length_c 8.03164842
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.918360103972431,
3.47780578183628,
8.518849589999999
],
[
1.639453367990811,
1.159268593945427,
2.83961653
],
[
3.278906735981621,
2.318537187890854,
5.679233059999999
],
[
0,
0,
0
],
[
2.4597878301387963,
3.4769462537299844,
4.26047749... | [
[
4.918360103972433,
0,
2.8396165299999994
],
[
1.6394533679908097,
4.637074375781706,
2.83961653
],
[
0,
0,
5.679233059999999
]
] | [
63,
63,
41,
26,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.885889 | 0 | 0.043825 | 225 | 225 | [
"Eu",
"Fe",
"Nb",
"O"
] |
mp-1184041 | mp-1184041 | Cu(SnS2)4 | # generated using pymatgen
data_Cu(SnS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49635011
_cell_length_b 7.49635011
_cell_length_c 7.49635011
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cu(SnS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.60143999
_cell_length_b 10.60143999
_cell_length_c 10.60143999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.328019753948181,
3.0603721171260907,
7.49635011
],
[
4.26741016531389,
5.377079930534776,
11.244525164999999
],
[
7.60433287169683,
5.377079930534776,
13.171098387795166
],
[
7.60433287169683,
5.377079930534776,
9.317951942204836
],
[
6.4920253... | [
[
6.4920296309222705,
0,
3.748175055000001
],
[
2.1640098769740903,
6.120744234252181,
3.7481750550000004
],
[
0,
0,
7.496350109999999
]
] | [
29,
50,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.660837 | 0 | 0.017262 | 216 | 216 | [
"Cu",
"S",
"Sn"
] |
mp-989193 | mp-989193 | SnBrF | # generated using pymatgen
data_SnBrF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10625700
_cell_length_b 4.10625700
_cell_length_c 7.89828600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SnBrF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10625700
_cell_length_b 4.10625700
_cell_length_c 7.89828600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
-1.2571786228816034e-16,
2.0531285,
6.41068332333
],
[
2.0531285,
0,
1.4876026766700001
],
[
2.0531285,
0,
5.158473264318
],
[
-1.2571786228816034e-16,
2.0531285,
2.739812735682
],
[
2.0531285,
2.0531285,
2.514357245763207e-16
],
[
... | [
[
4.106257,
0,
2.514357245763207e-16
],
[
-2.514357245763207e-16,
4.106257,
2.514357245763207e-16
],
[
0,
0,
7.898286
]
] | [
50,
50,
35,
35,
9,
9
] | [
1,
1,
1
] | -1.821138 | 2.18 | 0.031666 | 129 | 129 | [
"Sn",
"Br",
"F"
] |
mp-1112613 | mp-1112613 | Cs2LiErCl6 | # generated using pymatgen
data_Cs2LiErCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48700358
_cell_length_b 7.48700358
_cell_length_c 7.48700358
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2LiErCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.58822200
_cell_length_b 10.58822200
_cell_length_c 10.58822200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.161311766168345,
1.5282782061159095,
3.743501789999999
],
[
6.483935298505037,
4.584834618347733,
11.23050537
],
[
4.322623532336691,
3.0565564122318216,
7.48700358
],
[
0,
0,
0
],
[
3.233356983176104,
4.597011939094065,
5.6003385738686... | [
[
6.483935298505037,
0,
3.7435017900000007
],
[
2.1613117661683456,
6.113112824463643,
3.7435017900000003
],
[
0,
0,
7.487003579999999
]
] | [
55,
55,
3,
68,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.491853 | 5.1836 | 0 | 225 | 225 | [
"Cl",
"Cs",
"Er",
"Li"
] |
mp-1039382 | mp-1039382 | CaMg2 | # generated using pymatgen
data_CaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94161513
_cell_length_b 8.94161513
_cell_length_c 5.61844700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 157.65169085
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46562400
_cell_length_b 17.54421200
_cell_length_c 5.61844700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.36781748953842874,
1.4046117499999997,
1.8620219658928883
],
[
3.0321075413203733,
4.21383525,
6.407983530936284
],
[
1.5027770634146826,
1.4046117499999997,
7.607587951920375
],
[
2.6529411020289375,
1.4046117499999997,
4.488509175391041
],
[
... | [
[
3.399925030858801,
0,
-0.6716096331708298
],
[
9.035151876707748e-16,
5.618447,
3.4403065673645243e-16
],
[
0,
0,
8.94161513
]
] | [
20,
20,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.03249 | 0 | 0.073592 | 63 | 63 | [
"Ca",
"Mg"
] |
mp-1543124 | mp-1543124 | RbSbWO6 | # generated using pymatgen
data_RbSbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37603668
_cell_length_b 7.41059220
_cell_length_c 7.29168230
_cell_angle_alpha 90.00000000
_cell_angle_beta 60.37759330
_cell_angle_gamma 120.15509453
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbSbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29168230
_cell_length_b 7.41059220
_cell_length_c 10.46604800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.255258197052796,
3.8638578692745424,
9.197589463277877
],
[
3.2195987400516297,
2.239853969859594,
5.401686026627945
],
[
3.17816248840068,
0.025220175334186204,
9.162586364500948
],
[
0.008826590314300066,
0.025220175334186204,
7.360513209455814
],
... | [
[
6.338671796172759,
0,
3.6041463100902673
],
[
2.1166883247721895,
6.0480036772628685,
3.6533818732406145
],
[
0,
0,
7.37603668
]
] | [
37,
37,
51,
51,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.164203 | 0.0001 | 0 | 74 | 74 | [
"O",
"Rb",
"Sb",
"W"
] |
mp-7167 | mp-7167 | SmRh3C | # generated using pymatgen
data_SmRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21731100
_cell_length_b 4.21731100
_cell_length_c 4.21731100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21731100
_cell_length_b 4.21731100
_cell_length_c 4.21731100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
-1.2911791042897307e-16,
2.1086555,
2.1086555
],
[
2.1086555,
2.1086555,
2.5823582085794613e-16
],
[
2.1086555,
0,
2.1086555
],
[
2.1086555,
2.1086555,
2.1086555000000002
]
] | [
[
4.217311,
0,
2.5823582085794613e-16
],
[
-2.5823582085794613e-16,
4.217311,
2.5823582085794613e-16
],
[
0,
0,
4.217311
]
] | [
62,
45,
45,
45,
6
] | [
1,
1,
1
] | -0.433047 | 0 | 0 | 221 | 221 | [
"C",
"Rh",
"Sm"
] |
mp-558831 | mp-558831 | KNdPdO3 | # generated using pymatgen
data_KNdPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97238576
_cell_length_b 6.97238576
_cell_length_c 7.57404624
_cell_angle_alpha 75.70240782
_cell_angle_beta 75.70240782
_cell_angle_gamma 33.12361365
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KNdPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.36624200
_cell_length_b 3.97495000
_cell_length_c 7.57404624
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.93051034
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9874750004827768,
1.8558832784486565,
3.7846547316295363
],
[
2.0877605437782001e-16,
4.601608991727599,
2.067503042377201
],
[
2.570051002783203e-16,
4.526611676501774,
5.772426031706047
],
[
1.987475000482777,
1.930880593674483,
0.07973174230069051
... | [
[
3.9749500009655536,
0,
2.4339548977266167e-16
],
[
-1.9874750004827764,
6.4574922701762585,
-1.7218884659932643
],
[
0,
0,
7.57404624
]
] | [
19,
19,
60,
60,
46,
46,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.278845 | 0.7182 | 0.01622 | 12 | 12 | [
"K",
"Nd",
"O",
"Pd"
] |
mp-570259 | mp-570259 | MgCl2 | # generated using pymatgen
data_MgCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67683071
_cell_length_b 3.67683071
_cell_length_c 6.41565200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001269
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67683071
_cell_length_b 3.67683071
_cell_length_c 6.41565200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.838415002374858,
1.0614096679543226,
5.044299969348001
],
[
-4.50069056009977e-16,
2.1228193359086456,
1.3713520306520013
]
] | [
[
3.676830004749716,
0,
1.041561170597436e-15
],
[
-1.8384150023748589,
3.1842290038629684,
2.251409480004095e-16
],
[
0,
0,
6.415652
]
] | [
12,
17,
17
] | [
1,
1,
1
] | -2.264839 | 5.5738 | 0.000623 | 164 | 164 | [
"Mg",
"Cl"
] |
mp-1104518 | mp-1104518 | In(MoSe)3 | # generated using pymatgen
data_In(MoSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.75069202
_cell_length_b 9.75069202
_cell_length_c 4.51605900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000014
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_In(MoSe)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.75069202
_cell_length_b 9.75069202
_cell_length_c 4.51605900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.1290147500000012,
2.8147823272951635,
4.8753460168778116
],
[
3.3870442500000024,
5.629564654590327,
1.3755620314087762e-8
],
[
1.1290147500000027,
7.191239667161611,
-3.9675273132904274
],
[
1.1290147500000005,
1.4127476944164246,
0.631313433632903
... | [
[
4.516059,
0,
2.765288599555299e-16
],
[
3.2329762537725042e-15,
8.44434698188549,
-4.875345989366569
],
[
0,
0,
9.75069202
]
] | [
49,
49,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.596366 | 0.2114 | 0.040068 | 176 | 176 | [
"In",
"Mo",
"Se"
] |
mp-1212189 | mp-1212189 | HfMnP | # generated using pymatgen
data_HfMnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59475900
_cell_length_b 6.39195600
_cell_length_c 7.46149100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HfMnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59475900
_cell_length_b 6.39195600
_cell_length_c 7.46149100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
0.8986897499999997,
3.397567508328,
1.3025300993970002
],
[
2.69606925,
2.9943884916720003,
6.158960900603
],
[
2.6960692499999994,
6.190366491672001,
5.033275599397
],
[
0.89868975,
0.201589508328,
2.428215400603
],
[
0.8986897499999997,
4.0... | [
[
3.594759,
0,
2.20115505152807e-16
],
[
-3.91394422784536e-16,
6.391956,
3.91394422784536e-16
],
[
0,
0,
7.461491
]
] | [
72,
72,
72,
72,
25,
25,
25,
25,
15,
15,
15,
15
] | [
1,
1,
1
] | -1.009518 | 0 | 0 | 62 | 62 | [
"Hf",
"Mn",
"P"
] |
mp-1104883 | mp-1104883 | Yb(Al2Cr)4 | # generated using pymatgen
data_Yb(Al2Cr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06786500
_cell_length_b 6.82520141
_cell_length_c 6.82520141
_cell_angle_alpha 82.07741732
_cell_angle_beta 68.20657537
_cell_angle_gamma 68.20657537
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Yb(Al2Cr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96242800
_cell_length_b 8.96242800
_cell_length_c 5.06786500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
3.1427674740024365,
4.209677082951542,
5.790306503393837
],
[
3.9157185461785002,
2.127716532427289,
3.857146816907147
],
[
1.5628901804330548,
4.209677082951542,
2.9163961790194692
],
[
0.7899388028461651,
2.127716532427289,
... | [
[
4.705657036901718,
0,
1.881501397629656
],
[
2.352828983279219,
6.33739361537883,
0.9407508842743121
],
[
0,
0,
6.825201038397017
]
] | [
70,
13,
13,
13,
13,
13,
13,
13,
13,
24,
24,
24,
24
] | [
1,
1,
1
] | -0.144085 | 0 | 0.038163 | 139 | 139 | [
"Al",
"Cr",
"Yb"
] |
mp-1113578 | mp-1113578 | Cs2AgAsBr6 | # generated using pymatgen
data_Cs2AgAsBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85232322
_cell_length_b 7.85232322
_cell_length_c 7.85232322
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2AgAsBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.10486199
_cell_length_b 11.10486199
_cell_length_c 11.10486199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.2667704624154776,
1.6028487653673478,
3.9261616100000007
],
[
6.800311387246424,
4.808546296102043,
11.77848483
],
[
4.53354092483095,
3.2056975307346947,
7.85232322
],
[
0,
0,
0
],
[
3.3659138590179656,
4.856971563001321,
5.82993381771... | [
[
6.800311387246423,
0,
3.9261616100000007
],
[
2.2667704624154745,
6.411395061469391,
3.9261616100000003
],
[
0,
0,
7.852323219999999
]
] | [
55,
55,
47,
33,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.326929 | 1.1321 | 0 | 225 | 225 | [
"Ag",
"As",
"Br",
"Cs"
] |
mp-863702 | mp-863702 | Er2MgIn | # generated using pymatgen
data_Er2MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27282314
_cell_length_b 5.27282314
_cell_length_c 5.27282314
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er2MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45689800
_cell_length_b 7.45689800
_cell_length_c 7.45689800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.566398788902431,
3.228931549234948,
7.909234709999998
],
[
1.5221329296341437,
1.0763105164116495,
2.6364115699999995
],
[
0,
0,
0
],
[
3.0442658592682874,
2.152621032823299,
5.272823139999998
]
] | [
[
4.566398788902431,
0,
2.636411569999999
],
[
1.5221329296341428,
4.305242065646596,
2.636411569999999
],
[
0,
0,
5.272823139999999
]
] | [
68,
68,
12,
49
] | [
1,
1,
1
] | -0.296787 | 0 | 0 | 225 | 225 | [
"Er",
"Mg",
"In"
] |
mp-1103996 | mp-1103996 | K(MoS)3 | # generated using pymatgen
data_K(MoS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59154644
_cell_length_b 9.59154644
_cell_length_c 4.47621600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000300
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K(MoS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59154644
_cell_length_b 9.59154644
_cell_length_c 4.47621600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1190540000000022,
5.537681751674723,
2.899523435274127e-7
],
[
3.3571620000000006,
2.7688408758373617,
4.795773364976173
],
[
1.119054,
0.18727885915988615,
8.057100441881142
],
[
1.1190540000000004,
1.2352380603694397,
0.9294161189396967
],
[
... | [
[
4.476216,
0,
2.7408917983460844e-16
],
[
3.1802092528621205e-15,
8.306522627512084,
-4.795772785071485
],
[
0,
0,
9.59154644
]
] | [
19,
19,
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.975237 | 0.7 | 0.038324 | 176 | 176 | [
"K",
"Mo",
"S"
] |
mp-22421 | mp-22421 | Fe2GeO4 | # generated using pymatgen
data_Fe2GeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02496673
_cell_length_b 6.02470855
_cell_length_c 6.02524808
_cell_angle_alpha 120.00046320
_cell_angle_beta 90.02829368
_cell_angle_gamma 119.99665421
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Fe2GeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52002278
_cell_length_b 8.52002278
_cell_length_c 8.52002278
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.3473531149615905,
2.459757233217825,
-4.515761735983086
],
[
1.7389969566107055,
2.4598507094143067,
3.0137510327076225
],
[
2.6081023461167683,
0.00016727319370394593,
1.5075215478053332
],
[
1.7389569459940706,
2.4597424738183804,
0.00152368112660103... | [
[
5.21627070562596,
0,
-3.0099417642021824
],
[
-1.7378838158830054,
4.919799814824909,
-3.012049590724533
],
[
0,
0,
6.02496673
]
] | [
26,
26,
26,
26,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.831334 | 1.7209 | 0 | 227 | 227 | [
"Fe",
"Ge",
"O"
] |
mp-1205642 | mp-1205642 | Tb2CoSi2 | # generated using pymatgen
data_Tb2CoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62825563
_cell_length_b 5.62825563
_cell_length_c 10.01061892
_cell_angle_alpha 63.10741714
_cell_angle_beta 63.10741714
_cell_angle_gamma 43.23735816
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tb2CoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.46468800
_cell_length_b 4.14721000
_cell_length_c 10.01061892
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.11371627
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.356596415520519,
3.517319040279068,
4.374906269055148
],
[
0.6468424800144265,
1.710555234995594,
6.265054790055258
],
[
3.8056519057192877,
1.3951262127226223,
1.926339001018485
],
[
2.197786989815657,
3.8327480625520387,
8.713622058091923
],
[
... | [
[
4.035521558384268,
0,
0.9559898234002011
],
[
1.9679173371506766,
5.227874275274661,
0.6883991231036927
],
[
0,
0,
8.995572112606512
]
] | [
65,
65,
65,
65,
27,
27,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.721549 | 0 | 0.025087 | 12 | 12 | [
"Co",
"Si",
"Tb"
] |
mp-755554 | mp-755554 | LiFeF4 | # generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68728600
_cell_length_b 4.70895100
_cell_length_c 5.07055064
_cell_angle_alpha 87.50295557
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70895100
_cell_length_b 5.68728600
_cell_length_c 5.07055064
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.49704443
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1887907502078634,
3.799302001307451,
3.649576924488
],
[
2.2992472500692878,
1.2664340004358168,
2.037709075512
],
[
-0.16568474979213632,
3.799302001307451,
0.9410524652760003
],
[
-0.05522824993071211,
1.266434000435817,
4.746233534724
],
[
0... | [
[
4.708951,
0,
2.8834008847458637e-16
],
[
-0.22091299972284845,
5.065736001743268,
3.104816805595282e-16
],
[
0,
0,
5.687286
]
] | [
3,
3,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.822564 | 3.7898 | 0.008659 | 13 | 13 | [
"F",
"Fe",
"Li"
] |
mp-22961 | mp-22961 | Li2ZnCl4 | # generated using pymatgen
data_Li2ZnCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37469522
_cell_length_b 7.37469522
_cell_length_c 7.37469522
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2ZnCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.42939400
_cell_length_b 10.42939400
_cell_length_c 10.42939400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.386673405687669,
2.2580300371927664,
11.062042830000001
],
[
7.45111897330228,
5.268736753449788,
12.905716635000001
],
[
4.257782270458445,
5.268736753449788,
11.06204283
],
[
7.45111897330228,
5.268736753449788,
9.218369025
],
[
4.25778227045... | [
[
6.386673405687669,
0,
3.687347610000001
],
[
2.1288911352292215,
6.021413432514044,
3.68734761
],
[
0,
0,
7.374695219999999
]
] | [
3,
3,
3,
3,
30,
30,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.871206 | 4.3019 | 0.017136 | 227 | 227 | [
"Li",
"Zn",
"Cl"
] |
mp-1218068 | mp-1218068 | SrPrZnRuO6 | # generated using pymatgen
data_SrPrZnRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73522800
_cell_length_b 5.61606400
_cell_length_c 9.72498777
_cell_angle_alpha 54.78673414
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrPrZnRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61606400
_cell_length_b 5.73522800
_cell_length_c 9.72498777
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.21326586
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.77240213065627,
1.214944964292,
5.959550207377761
],
[
5.580432551289535,
4.520283035708,
1.989813196131227
],
[
2.8904685777222157,
1.7574172399,
1.975693573489023
],
[
0.08243815708895175,
3.9778107601000006,
5.945430584735557
],
[
2.81544362... | [
[
5.616060841266529,
0,
0.005956449335047292
],
[
-3.5118143062901383e-16,
5.735228,
3.5118143062901383e-16
],
[
0,
0,
7.945430471828115
]
] | [
38,
38,
59,
59,
30,
30,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.484821 | 0 | 0 | 7 | 7 | [
"O",
"Pr",
"Ru",
"Sr",
"Zn"
] |
mp-1185007 | mp-1185007 | LaAlAg2 | # generated using pymatgen
data_LaAlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02581519
_cell_length_b 5.02581519
_cell_length_c 5.02581519
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaAlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10757600
_cell_length_b 7.10757600
_cell_length_c 7.10757600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.9016557528438107,
2.0517804595048137,
5.025815190000001
],
[
1.4508278764219067,
1.0258902297524062,
2.512907595000002
],
[
4.352483629265716,
3.0776706892572214,
7.538722785000001
]
] | [
[
4.352483629265715,
0,
2.5129075950000006
],
[
1.4508278764219054,
4.10356091900963,
2.5129075950000006
],
[
0,
0,
5.02581519
]
] | [
57,
13,
47,
47
] | [
1,
1,
1
] | -0.275055 | 0 | 0.069521 | 225 | 225 | [
"Ag",
"Al",
"La"
] |
mp-867768 | mp-867768 | ScZnPt2 | # generated using pymatgen
data_ScZnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52035405
_cell_length_b 4.52035405
_cell_length_c 4.52035405
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScZnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39274600
_cell_length_b 6.39274600
_cell_length_c 6.39274600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.609827627599915,
1.8454268132038991,
4.520354049999999
],
[
0,
0,
0
],
[
3.9147414413998725,
2.7681402198058493,
6.780531075000001
],
[
1.304913813799957,
0.9227134066019481,
2.2601770249999995
]
] | [
[
3.9147414413998725,
0,
2.2601770250000004
],
[
1.3049138137999576,
3.690853626407799,
2.2601770250000004
],
[
0,
0,
4.52035405
]
] | [
21,
30,
78,
78
] | [
1,
1,
1
] | -0.921158 | 0 | 0 | 225 | 225 | [
"Sc",
"Zn",
"Pt"
] |
mp-31011 | mp-31011 | Y2Si2Rh | # generated using pymatgen
data_Y2Si2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70417694
_cell_length_b 5.70417694
_cell_length_c 10.09690071
_cell_angle_alpha 63.57457411
_cell_angle_beta 63.57457411
_cell_angle_gamma 43.44553963
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2Si2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.59819599
_cell_length_b 4.22241400
_cell_length_c 10.09690071
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.62352123
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.3448056856576982,
3.5547177054228976,
3.469406340878713
],
[
2.2302882544102234,
3.91010110109611,
8.869687204838678
],
[
4.753013279465785,
1.737190622547985,
7.387428020993583
],
[
3.86753071071326,
1.3818072268747723,
1.9871471570336177
],
[
... | [
[
4.107786508653451,
0,
0.9771744772543804
],
[
1.9900324564700334,
5.291908327970884,
0.7570413683386334
],
[
0,
0,
9.122618516279282
]
] | [
39,
39,
39,
39,
14,
14,
14,
14,
45,
45
] | [
1,
1,
1
] | -0.97666 | 0 | 0 | 12 | 12 | [
"Y",
"Si",
"Rh"
] |
mp-754226 | mp-754226 | YLuO3 | # generated using pymatgen
data_YLuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66709215
_cell_length_b 3.66709215
_cell_length_c 12.75038900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000266
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YLuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66709215
_cell_length_b 3.66709215
_cell_length_c 12.75038900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
6.3751945
],
[
1.833546001280656,
1.058598334160126,
9.56279175
],
[
1.60349807411297e-16,
2.1171966683202523,
3.1875972500000005
],
[
1.833546001280656,
1.058598334160126,
11.742649254996001
],
[
1.833546001280... | [
[
3.6670920025613114,
0,
1.0388026190882468e-15
],
[
-1.8335460012806561,
3.175795002480378,
2.2454463318379435e-16
],
[
0,
0,
12.750389
]
] | [
39,
39,
71,
71,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.974252 | 3.3403 | 0.073248 | 194 | 194 | [
"Lu",
"O",
"Y"
] |
mp-1225666 | mp-1225666 | Er4CrS7 | # generated using pymatgen
data_Er4CrS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45906249
_cell_length_b 6.45906249
_cell_length_c 11.26805908
_cell_angle_alpha 75.19847981
_cell_angle_beta 75.19847981
_cell_angle_gamma 33.91617158
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er4CrS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.35642400
_cell_length_b 3.76785600
_cell_length_c 11.26805908
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.49086195
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-5.048603008922288e-16,
3.6462117924222754,
1.309411621246871
],
[
1.8839280004216676,
2.30307554099399,
8.405699556372268
],
[
-2.80500005627522e-19,
0.014848718543321808,
0.07107639437303642
],
[
1.8839280004216674,
4.604269688620021,
5.078704719296186... | [
[
3.767856000843335,
0,
2.3071463955404683e-16
],
[
-1.8839280004216676,
5.953776480882851,
-1.6501058010438079
],
[
0,
0,
11.26805908
]
] | [
68,
68,
68,
68,
24,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.05293 | 0 | 0.057189 | 8 | 8 | [
"Cr",
"Er",
"S"
] |
mp-9125 | mp-9125 | Ca(SbO3)2 | # generated using pymatgen
data_Ca(SbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31635793
_cell_length_b 5.31635793
_cell_length_c 5.11290400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999910
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca(SbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31635793
_cell_length_b 5.31635793
_cell_length_c 5.11290400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.5564520000000015,
3.0694007098302856,
-4.821403330868664e-8
],
[
2.5564520000000006,
1.5347003549151428,
2.658178940892984
],
[
1.4458934608720004,
2.9087743665838013,
3.6369762359803444
],
[
1.445893460872,
1.6953266981616262,... | [
[
5.112904,
0,
3.1307507589738494e-16
],
[
1.7627117223180584e-15,
4.604101064745428,
-2.6581790373210494
],
[
0,
0,
5.31635793
]
] | [
20,
51,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.370947 | 2.7317 | 0 | 162 | 162 | [
"Ca",
"Sb",
"O"
] |
mp-769631 | mp-769631 | Li2Mn3NiO8 | # generated using pymatgen
data_Li2Mn3NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91059965
_cell_length_b 5.91059965
_cell_length_c 5.82852705
_cell_angle_alpha 60.45829656
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.91659312
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li2Mn3NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82852634
_cell_length_b 5.82852634
_cell_length_c 14.57743497
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.3489299307818414,
0.5713311685011199,
2.956719275953135
],
[
3.4429282595784585,
4.198466783604139,
8.701468876911227
],
[
5.0707988713623315,
3.663072813378881e-32,
5.829094076432181
],
[
3.39592909518015,
2.384898976052629,
5.829094076432181
],
[... | [
[
5.0707988713623315,
0,
2.873794251432181
],
[
1.7210593189979688,
4.769797952105259,
2.873794251432181
],
[
0,
0,
5.91059965
]
] | [
3,
3,
25,
25,
25,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.933181 | 0.5467 | 0.017473 | 166 | 166 | [
"Li",
"Mn",
"Ni",
"O"
] |
mp-1224644 | mp-1224644 | GdHoAl6 | # generated using pymatgen
data_GdHoAl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27673255
_cell_length_b 6.27673255
_cell_length_c 4.59460100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000580
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdHoAl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27673255
_cell_length_b 6.27673255
_cell_length_c 4.59460100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.2973005000000013,
3.623873015577778,
3.668414014357851e-7
],
[
0,
0,
0
],
[
2.2973005000000013,
3.4125631681029303,
3.138363482084421
],
[
2.2973005000000004,
1.011620459727107,
1.752178239034403
],
[
2.2973005000000004,
1.0116204597271063,... | [
[
4.594601,
0,
2.8133817040046143e-16
],
[
2.081137019449064e-15,
5.435809523366667,
-3.138365724737899
],
[
0,
0,
6.276732550000001
]
] | [
64,
67,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.427458 | 0 | 0.001408 | 187 | 187 | [
"Al",
"Gd",
"Ho"
] |
mp-866016 | mp-866016 | AcBiAu2 | # generated using pymatgen
data_AcBiAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33255811
_cell_length_b 5.33255811
_cell_length_c 5.33255811
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AcBiAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54137600
_cell_length_b 7.54137600
_cell_length_c 7.54137600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.078753860277822,
2.177007732206707,
5.33255811
],
[
0,
0,
0
],
[
4.618130790416733,
3.265511598310061,
7.998837164999999
],
[
1.5393769301389126,
1.088503866103353,
2.666279055000001
]
] | [
[
4.618130790416733,
0,
2.6662790549999995
],
[
1.5393769301389109,
4.354015464413416,
2.666279055
],
[
0,
0,
5.33255811
]
] | [
89,
83,
79,
79
] | [
1,
1,
1
] | -0.659784 | 0 | 0 | 225 | 225 | [
"Ac",
"Au",
"Bi"
] |
mp-1111228 | mp-1111228 | K2NaPrI6 | # generated using pymatgen
data_K2NaPrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82886597
_cell_length_b 8.82886597
_cell_length_c 8.82886597
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2NaPrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.48590200
_cell_length_b 12.48590200
_cell_length_c 12.48590200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.548674072209313,
1.8021847194935359,
4.414432985
],
[
7.64602221662794,
5.406554158480611,
13.243298955
],
[
5.097348144418626,
3.6043694389870726,
8.828865969999999
],
[
0,
0,
0
],
[
3.8220171254258064,
5.407959862561816,
6.61992784863... | [
[
7.646022216627941,
0,
4.4144329849999995
],
[
2.548674072209313,
7.20873887797415,
4.414432985
],
[
0,
0,
8.82886597
]
] | [
19,
19,
11,
59,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.585249 | 3.1028 | 0.078335 | 225 | 225 | [
"I",
"K",
"Na",
"Pr"
] |
mp-1103678 | mp-1103678 | GdSbS | # generated using pymatgen
data_GdSbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12533803
_cell_length_b 4.10473218
_cell_length_c 17.51262900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.05696506
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdSbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10473218
_cell_length_b 4.12533803
_cell_length_c 17.51262900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.074328476530385,
3.211021274028676,
2.7063841730310005
],
[
3.088922081430802,
2.9769827125830384,
11.462698673031001
],
[
1.034505228777073,
0.9143147170458004,
14.806244826969001
],
[
1.019911623876656,
1.1483532784914374,
6.049930326969001
],
[
... | [
[
4.104732180000001,
0,
2.513423562797069e-16
],
[
0.004101525307456848,
4.1253359910744765,
2.526041006920174e-16
],
[
0,
0,
17.512629
]
] | [
64,
64,
64,
64,
51,
51,
51,
51,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.639319 | 0 | 0 | 62 | 62 | [
"Gd",
"S",
"Sb"
] |
mp-504703 | mp-504703 | EuFeO3 | # generated using pymatgen
data_EuFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49831100
_cell_length_b 5.58790000
_cell_length_c 7.79632700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49831100
_cell_length_b 5.58790000
_cell_length_c 7.79632700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.455325204602,
0.2428054308,
1.9490817500000004
],
[
2.7061697046020003,
2.5511445692000003,
5.84724525
],
[
2.792141295398,
3.0367554308000004,
1.9490817500000004
],
[
0.042985795397999675,
5.3450945692000005,
5.84724525
],
[
-1.710800962238874... | [
[
5.498311,
0,
3.3667444834333416e-16
],
[
-3.421601924477748e-16,
5.5879,
3.421601924477748e-16
],
[
0,
0,
7.796327
]
] | [
63,
63,
63,
63,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.425991 | 0 | 0.025002 | 62 | 62 | [
"Eu",
"Fe",
"O"
] |
mp-546898 | mp-546898 | Sr2Cu(BrO)2 | # generated using pymatgen
data_Sr2Cu(BrO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.87839968
_cell_length_b 9.87839968
_cell_length_c 9.87839968
_cell_angle_alpha 156.67358408
_cell_angle_beta 156.67358408
_cell_angle_gamma 33.22473598
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr2Cu(BrO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99400400
_cell_length_b 3.99400400
_cell_length_c 18.93216800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.2091479454218828,
2.3053721440041883,
0.8237760207206892
],
[
1.5357228158969607,
1.6026145320042877,
7.439780317744217
],
[
0,
0,
0
],
[
3.116136919459501,
3.2518669770000606,
5.217667058612796
],
[
0.6287338418593434,
0.656119699008415,
... | [
[
3.9115391086605613,
0,
-0.8074216705459576
],
[
-0.16666834734171732,
3.907986676008476,
-0.8074216709891351
],
[
0,
0,
9.87839968
]
] | [
38,
38,
29,
35,
35,
8,
8
] | [
1,
1,
1
] | -2.287435 | 0 | 0 | 139 | 139 | [
"Sr",
"Cu",
"Br",
"O"
] |
mp-1216054 | mp-1216054 | Y3GeS2 | # generated using pymatgen
data_Y3GeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04094163
_cell_length_b 4.04094163
_cell_length_c 9.73024200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999394
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y3GeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04094163
_cell_length_b 4.04094163
_cell_length_c 9.73024200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.020471000068796,
1.166519333313524,
8.125092628470002
],
[
1.3307524711759559e-15,
2.333038666627049,
1.605149371530001
],
[
0,
0,
4.865121
],
[
0,
0,
0
],
[
2.020471000068796,
1.166519333313524,
3.3173605957860004
],
[
1.330752... | [
[
4.040942000137591,
0,
1.1447057042459474e-15
],
[
-2.020471000068794,
3.499557999940573,
2.474363116360394e-16
],
[
0,
0,
9.730242
]
] | [
39,
39,
39,
32,
16,
16
] | [
1,
1,
1
] | -1.807992 | 0 | 0 | 164 | 164 | [
"Ge",
"S",
"Y"
] |
mp-1104417 | mp-1104417 | La5Ru2 | # generated using pymatgen
data_La5Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.10215779
_cell_length_b 9.10215779
_cell_length_c 7.35036374
_cell_angle_alpha 85.17025072
_cell_angle_beta 85.17025072
_cell_angle_gamma 43.33806640
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La5Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.91785799
_cell_length_b 6.72184400
_cell_length_c 7.35036374
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.19798505
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0530117730823525,
6.644377641814424,
0.614281460986368
],
[
-0.024542861190405618,
4.3358263526568255,
7.004398286065982
],
[
4.947925627765593,
0.6757583544997421,
5.387006589610252
],
[
6.025480262038352,
2.984309643657341,
-1.003110235469362
],
... | [
[
6.246826566247575,
0,
-2.4820041448584282
],
[
-0.24588916539962888,
7.320135996314166,
-0.618865594544951
],
[
0,
0,
9.102157790000001
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.272799 | 0 | 0 | 15 | 15 | [
"La",
"Ru"
] |
mp-1247100 | mp-1247100 | BaLiN | # generated using pymatgen
data_BaLiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.94579300
_cell_length_b 3.87877300
_cell_length_c 6.02516900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaLiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87877300
_cell_length_b 6.02516900
_cell_length_c 9.94579300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
0.9696932499999997,
2.9079574403149997,
6.573472967489999
],
[
0.96969325,
0.104627059685,
1.6005764674899996
],
[
2.90907975,
3.117211559685,
3.3723200325100002
],
[
2.9090797499999996,
5.920541940315,
8.34521653251
],
[
0.9696932499999996,
... | [
[
3.878773,
0,
2.3750634695345883e-16
],
[
-3.6893519650859296e-16,
6.025169,
3.6893519650859296e-16
],
[
0,
0,
9.945793
]
] | [
56,
56,
56,
56,
3,
3,
3,
3,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.481752 | 0 | 0.038462 | 62 | 62 | [
"Ba",
"Li",
"N"
] |
mp-20848 | mp-20848 | TmIn | # generated using pymatgen
data_TmIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72267200
_cell_length_b 3.72267200
_cell_length_c 3.72267200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm... | # generated using pymatgen
data_TmIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72267200
_cell_length_b 3.72267200
_cell_length_c 3.72267200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm... | [
[
1.8613359999999999,
1.861336,
1.8613360000000003
],
[
0,
0,
0
]
] | [
[
3.722672,
0,
2.279479174537738e-16
],
[
-2.279479174537738e-16,
3.722672,
2.279479174537738e-16
],
[
0,
0,
3.722672
]
] | [
69,
49
] | [
1,
1,
1
] | -0.403781 | 0 | 0 | 221 | 221 | [
"In",
"Tm"
] |
mp-30861 | mp-30861 | PuZn2 | # generated using pymatgen
data_PuZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45486778
_cell_length_b 5.45486778
_cell_length_c 5.45486778
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PuZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71434800
_cell_length_b 7.71434800
_cell_length_c 7.71434800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
1.5746846905884073,
1.113470222945702,
2.7274338899999986
],
[
3.149369381176816,
2.2269404458914064,
5.454867779999999
],
[
4.724054071765224,
1.6702053344185555,
8.18230167
],
[
5.511396417059427,
3.897145780309962,
9.546018614999998
],
[
3.149... | [
[
4.724054071765225,
0,
2.7274338899999995
],
[
1.5746846905884067,
4.4538808917828145,
2.72743389
],
[
0,
0,
5.454867779999999
]
] | [
94,
94,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.19955 | 0 | 0 | 227 | 227 | [
"Pu",
"Zn"
] |
mp-772083 | mp-772083 | Li3Nb(CoO2)4 | # generated using pymatgen
data_Li3Nb(CoO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02015313
_cell_length_b 6.02015313
_cell_length_c 6.12405908
_cell_angle_alpha 59.54315212
_cell_angle_beta 59.54315212
_cell_angle_gamma 60.95379757
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li3Nb(CoO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37674201
_cell_length_b 6.10673400
_cell_length_c 6.12405908
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.02598253
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
2.6348425319612563,
4.127914721151708e-17,
-1.4553919605831942
],
[
-1.71955939524397,
2.4689033509245233,
-0.09051329838234148
],
[
2.6348425319612563,
0,
1.5600095306121078
],
[
0.915283136717286,
2.4689033509245233,
-1.5459052589655358
],
[
0,... | [
[
5.269685063922513,
0,
-2.9107839211663884
],
[
-3.4391187904879406,
4.937806701849047,
-0.18102659676468316
],
[
0,
0,
6.030802982390604
]
] | [
3,
3,
3,
41,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.943774 | 1.7039 | 0.056964 | 12 | 12 | [
"Co",
"Li",
"Nb",
"O"
] |
mp-573498 | mp-573498 | Yb(AlGa)2 | # generated using pymatgen
data_Yb(AlGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23777293
_cell_length_b 6.23777293
_cell_length_c 6.23777293
_cell_angle_alpha 140.11549710
_cell_angle_beta 140.11549710
_cell_angle_gamma 57.67797471
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Yb(AlGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25507000
_cell_length_b 4.25507000
_cell_length_c 10.92831200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.868299496582707,
0.9912777538790798,
1.6675976077516128
],
[
0.6050531540630854,
2.9738332616372394,
1.6675976076928718
],
[
2.128008548413206,
2.4292926705433366,
-0.37273125523496436
],
[
1.345344102232587,
1.5358183449729825... | [
[
3.999922667842518,
0,
-1.451288857219017
],
[
-0.5265700171967255,
3.965111015516319,
-1.4512888573364986
],
[
0,
0,
6.23777293
]
] | [
70,
13,
13,
31,
31
] | [
1,
1,
1
] | -0.384134 | 0 | 0 | 139 | 139 | [
"Al",
"Ga",
"Yb"
] |
mp-1226624 | mp-1226624 | CeCoCuSi2 | # generated using pymatgen
data_CeCoCuSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65056931
_cell_length_b 5.65056931
_cell_length_c 5.65056931
_cell_angle_alpha 138.04854436
_cell_angle_beta 138.04854436
_cell_angle_gamma 60.82865879
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CeCoCuSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04549600
_cell_length_b 4.04549600
_cell_length_c 9.74595600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
0.5279532422900478,
2.802289293304701,
1.3771086406276094
],
[
2.6942575537953477,
0.934096431101567,
1.3771086404084496
],
[
2.0151222987098647,
2.3366795862578136,
-0.3943418477649146
],
[
1.2070884973755305,
1.3997061381484541... | [
[
3.7774097095479973,
0,
-1.4481760147011304
],
[
-0.555198913462602,
3.736385724406268,
-1.4481760142628113
],
[
0,
0,
5.650569310000001
]
] | [
58,
27,
29,
14,
14
] | [
1,
1,
1
] | -0.59036 | 0 | 0.051642 | 119 | 119 | [
"Ce",
"Co",
"Cu",
"Si"
] |
mp-1184818 | mp-1184818 | HoMgAg2 | # generated using pymatgen
data_HoMgAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93873074
_cell_length_b 4.93873074
_cell_length_c 4.93873074
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoMgAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98441999
_cell_length_b 6.98441999
_cell_length_c 6.98441999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8513775221940807,
2.0162283816663287,
4.9387307400000005
],
[
0,
0,
0
],
[
4.27706628329112,
3.024342572499494,
7.40809611
],
[
1.42568876109704,
1.0081141908331646,
2.4693653700000007
]
] | [
[
4.27706628329112,
0,
2.46936537
],
[
1.42568876109704,
4.032456763332658,
2.4693653700000002
],
[
0,
0,
4.93873074
]
] | [
67,
12,
47,
47
] | [
1,
1,
1
] | -0.310223 | 0 | 0 | 225 | 225 | [
"Ag",
"Ho",
"Mg"
] |
mp-862973 | mp-862973 | PmZn2Ag | # generated using pymatgen
data_PmZn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82789883
_cell_length_b 4.82789883
_cell_length_c 4.82789883
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PmZn2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82768000
_cell_length_b 6.82768000
_cell_length_c 6.82768000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.78738868912078,
1.9709814438799824,
4.827898829999999
],
[
1.3936943445603907,
0.9854907219399905,
2.4139494150000003
],
[
4.181083033681169,
2.956472165819975,
7.241848244999998
],
[
0,
0,
0
]
] | [
[
4.181083033681169,
0,
2.4139494149999994
],
[
1.3936943445603884,
3.9419628877599675,
2.413949415
],
[
0,
0,
4.827898829999999
]
] | [
61,
30,
30,
47
] | [
1,
1,
1
] | -0.300082 | 0 | 0 | 225 | 225 | [
"Ag",
"Pm",
"Zn"
] |
mp-1095274 | mp-1095274 | LiYbAs | # generated using pymatgen
data_LiYbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31974400
_cell_length_b 7.21432200
_cell_length_c 7.85332700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiYbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31974400
_cell_length_b 7.21432200
_cell_length_c 7.85332700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.079936,
1.054365945978,
7.304842788993
],
[
1.0799359999999998,
4.661526945978,
4.475147711007001
],
[
3.2398079999999996,
6.159956054022,
0.5484842110070006
],
[
3.239808,
2.5527950540220004,
3.3781792889930005
],
[
1.079936,
0.10106543689... | [
[
4.319744,
0,
2.6450803313679923e-16
],
[
-4.417498172659166e-16,
7.214322,
4.417498172659166e-16
],
[
0,
0,
7.853327
]
] | [
3,
3,
3,
3,
70,
70,
70,
70,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.075072 | 0.9926 | 0 | 62 | 62 | [
"As",
"Li",
"Yb"
] |
mp-16605 | mp-16605 | Sr2TmTaO6 | # generated using pymatgen
data_Sr2TmTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89135900
_cell_length_b 5.82650100
_cell_length_c 10.09925851
_cell_angle_alpha 54.93261699
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr2TmTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82650100
_cell_length_b 5.89135900
_cell_length_c 10.09925851
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.06738301
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.781274476366362,
0.195693271903,
2.0854600400385848
],
[
2.9584399426458776,
3.1413727719030002,
2.0730214021834166
],
[
2.868036336695615,
2.7499862280969998,
6.209996275122425
],
[
0.04520180297513056,
5.695665728097,
6.1975576372672565
],
[
... | [
[
5.8264762793414935,
0,
0.01697260356908069
],
[
-3.6074169709889757e-16,
5.891359,
3.6074169709889757e-16
],
[
0,
0,
8.26604507373676
]
] | [
38,
38,
38,
38,
69,
69,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.63459 | 3.8791 | 0 | 14 | 14 | [
"O",
"Sr",
"Ta",
"Tm"
] |
mp-7877 | mp-7877 | Sr(CuSi)2 | # generated using pymatgen
data_Sr(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79111955
_cell_length_b 5.79111955
_cell_length_c 5.79111955
_cell_angle_alpha 137.58395688
_cell_angle_beta 137.58395688
_cell_angle_gamma 61.54078904
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18993400
_cell_length_b 4.18993400
_cell_length_c 9.95174200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
0.5354229656554911,
2.8962219750036686,
1.3798298061517347
],
[
2.782583004438327,
0.9654073250012228,
1.3798298058580036
],
[
2.067764730532617,
2.406548071616549,
-0.4623167301313414
],
[
1.2502412395612013,
1.4550812283883432,... | [
[
3.906163023829745,
0,
-1.5157299692888617
],
[
-0.588157053735927,
3.8616293000048922,
-1.5157299687014012
],
[
0,
0,
5.79111955
]
] | [
38,
29,
29,
14,
14
] | [
1,
1,
1
] | -0.322099 | 0 | 0 | 139 | 139 | [
"Sr",
"Cu",
"Si"
] |
mp-14175 | mp-14175 | K3NbO8 | # generated using pymatgen
data_K3NbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33835331
_cell_length_b 6.33835331
_cell_length_c 6.33835331
_cell_angle_alpha 113.80429838
_cell_angle_beta 113.80429838
_cell_angle_gamma 101.11460678
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K3NbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92237600
_cell_length_b 6.92237600
_cell_length_c 8.05359000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.065790878549523,
1.31240970198291,
3.1691766551407703
],
[
0.39822690246866455,
3.93722910594873,
-0.6109289260355101
],
[
-1.6675639760808583,
2.62481940396582,
2.558247728823719
],
[
0,
0,
0
],
[
1.6886831836387215,
1.227391801488457,
... | [
[
5.799145733179905,
0,
-2.5582477285421787
],
[
-3.335127952161717,
5.24963880793164,
-1.2218578523525607
],
[
0,
0,
6.338353309999999
]
] | [
19,
19,
19,
41,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.691059 | 2.6518 | 0 | 121 | 121 | [
"K",
"Nb",
"O"
] |
mp-972337 | mp-972337 | Ti2IrW | # generated using pymatgen
data_Ti2IrW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43054441
_cell_length_b 4.43054441
_cell_length_c 4.43054441
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2IrW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26573599
_cell_length_b 6.26573599
_cell_length_c 6.26573599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2789880038850463,
0.9043810906033624,
2.2152722049999998
],
[
3.836964011655139,
2.713143271810087,
6.645816615
],
[
2.5579760077700935,
1.8087621812067243,
4.4305444099999995
],
[
0,
0,
0
]
] | [
[
3.8369640116551382,
0,
2.2152722049999998
],
[
1.278988003885047,
3.6175243624134494,
2.2152722049999998
],
[
0,
0,
4.43054441
]
] | [
22,
22,
77,
74
] | [
1,
1,
1
] | -0.514514 | 0 | 0 | 225 | 225 | [
"Ti",
"Ir",
"W"
] |
mp-1206173 | mp-1206173 | CeSiGe | # generated using pymatgen
data_CeSiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91305803
_cell_length_b 7.91305803
_cell_length_c 7.91305803
_cell_angle_alpha 149.58637683
_cell_angle_beta 149.58637683
_cell_angle_gamma 43.54889738
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeSiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15125200
_cell_length_b 4.15125200
_cell_length_c 14.69694401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1602492196652157,
2.326222026027717,
0.03424568862211435
],
[
1.084778969812315,
3.324958923055028,
3.9907747036644015
],
[
3.7079880168510395,
3.992874210311011,
5.728195343299861
],
[
2.928501535735047,
0.996663519229081,
2.8605559281924395
],
[
... | [
[
4.005897230674694,
0,
-1.0888896000194397
],
[
-0.2959837687369076,
3.9949475881092416,
-1.088889599850292
],
[
0,
0,
7.91305803
]
] | [
58,
58,
14,
14,
32,
32
] | [
1,
1,
1
] | -0.561966 | 0 | 0.049686 | 109 | 109 | [
"Ce",
"Ge",
"Si"
] |
mp-11367 | mp-11367 | DyHg2 | # generated using pymatgen
data_DyHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95768598
_cell_length_b 4.95768598
_cell_length_c 3.44818600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999977
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95768598
_cell_length_b 4.95768598
_cell_length_c 3.44818600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.7240930000000012,
2.8623213417444413,
-1.149009430115655e-8
],
[
1.7240930000000005,
1.4311606708722209,
2.4788429842549533
]
] | [
[
3.448186,
0,
2.1114049738823576e-16
],
[
1.6437890842910036e-15,
4.293482012616662,
-2.4788430072351417
],
[
0,
0,
4.95768598
]
] | [
66,
80,
80
] | [
1,
1,
1
] | -0.37969 | 0 | 0.014963 | 191 | 191 | [
"Dy",
"Hg"
] |
mp-1209489 | mp-1209489 | Rb2Pb2O3 | # generated using pymatgen
data_Rb2Pb2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76307943
_cell_length_b 7.76307943
_cell_length_c 7.76307943
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Rb2Pb2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96403200
_cell_length_b 8.96403200
_cell_length_c 8.96403200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.884086134430478,
5.530188318033968e-16,
-1.3732318225266946
],
[
-1.8297753696358614,
3.169263905944858,
-1.0556908206263012
],
[
1.7175076720564824,
3.3637172621580116,
1.2144613211462594
],
[
3.5472830416923435,
6.144074455676564,
-1.3732318224738995... | [
[
7.319101478543445,
0,
-2.587693144480636
],
[
-3.6595507392717233,
6.338527811889716,
-2.587693142759682
],
[
0,
0,
7.76307943
]
] | [
37,
37,
37,
37,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.539363 | 2.0393 | 0 | 199 | 199 | [
"O",
"Pb",
"Rb"
] |
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