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-756516 | mp-756516 | LiMnO2 | # generated using pymatgen
data_LiMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95948263
_cell_length_b 5.95948263
_cell_length_c 5.91679459
_cell_angle_alpha 60.29294375
_cell_angle_beta 60.29294375
_cell_angle_gamma 59.59160903
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.34330001
_cell_length_b 5.92265800
_cell_length_c 5.91679459
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.82407303
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.299575504319912,
2.428831348383662,
-4.403675333435155
],
[
-0.8395776704080888,
2.428831348383662,
1.5082260841063788
],
[
5.139153174728001,
0,
0.04758121245846603
],
[
2.5695765873640006,
0,
-1.466080051270767
],
[
0,
0,
0
],
[
... | [
[
5.139153174728001,
0,
-2.932160102541534
],
[
-1.679155340816178,
4.857662696767324,
-2.9430304617872425
],
[
0,
0,
5.95948263
]
] | [
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.108084 | 0 | 0.051786 | 12 | 12 | [
"Li",
"Mn",
"O"
] |
mp-1209614 | mp-1209614 | Pu4Sb3 | # generated using pymatgen
data_Pu4Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05362922
_cell_length_b 8.05362922
_cell_length_c 8.05362922
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Pu4Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.29953000
_cell_length_b 9.29953000
_cell_length_c 9.29953000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.976512742154413,
3.6341421545250447e-16,
-1.7594629537581243
],
[
5.694775835728763,
3.2878803610037046,
-2.7752403619585833
],
[
1.3082608527419688,
4.309786456007267,
0.9250801201502239
],
[
1.1799955183352389,
1.4070604963785502e-15,
-0.417191416496... | [
[
7.593034447638351,
0,
-2.6845430745235768
],
[
-3.796517223819176,
6.57576072200741,
-2.684543072738212
],
[
0,
0,
8.05362922
]
] | [
94,
94,
94,
94,
94,
94,
94,
94,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.784092 | 0 | 0 | 220 | 220 | [
"Pu",
"Sb"
] |
mp-1208987 | mp-1208987 | Sc2MnB2Ir5 | # generated using pymatgen
data_Sc2MnB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42529400
_cell_length_b 9.42529400
_cell_length_c 3.06262400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sc2MnB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42529400
_cell_length_b 9.42529400
_cell_length_c 3.06262400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-3.8992188953130824e-16,
6.367907706985999,
1.6552607069860001
],
[
3.062624,
3.0573862930139994,
7.770033293014
],
[
-1.0135548632823943e-16,
1.655260706986,
3.0573862930139994
],
[
3.0626239999999996,
7.7700332930139995,
6.367907706986
],
[
0,
... | [
[
3.062624,
0,
1.8753163392959317e-16
],
[
-5.771328064061376e-16,
9.425294,
5.771328064061376e-16
],
[
0,
0,
9.425294
]
] | [
21,
21,
21,
21,
25,
25,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.626619 | 0 | 0.059405 | 127 | 127 | [
"B",
"Ir",
"Mn",
"Sc"
] |
mp-865358 | mp-865358 | DySnRu2 | # generated using pymatgen
data_DySnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67528680
_cell_length_b 4.67528680
_cell_length_c 4.67528680
_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_DySnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61185400
_cell_length_b 6.61185400
_cell_length_c 6.61185400
_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
],
[
2.699278092518703,
1.9086778435282643,
4.6752867999999985
],
[
1.349639046259352,
0.9543389217641317,
2.3376433999999993
],
[
4.048917138778055,
2.8630167652923966,
7.0129302
]
] | [
[
4.048917138778057,
0,
2.3376433999999997
],
[
1.349639046259351,
3.8173556870565286,
2.3376434
],
[
0,
0,
4.675286799999999
]
] | [
66,
50,
44,
44
] | [
1,
1,
1
] | -0.357535 | 0 | 0.000636 | 225 | 225 | [
"Dy",
"Ru",
"Sn"
] |
mp-1217210 | mp-1217210 | Ti2Te3 | # generated using pymatgen
data_Ti2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51505000
_cell_length_b 7.89739496
_cell_length_c 9.23829411
_cell_angle_alpha 90.93564945
_cell_angle_beta 104.74306294
_cell_angle_gamma 106.25440388
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51505000
_cell_length_b 7.89739496
_cell_length_c 9.23829411
_cell_angle_alpha 90.93564945
_cell_angle_beta 104.74306294
_cell_angle_gamma 106.25440388
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.125157525236737,
1.7647964956436901,
-0.8527014455100502
],
[
4.858514782231789,
4.236773603359681,
1.523567346565708
],
[
-0.8719448620734553,
6.712879428520101,
5.772924457547662
],
[
1.8227794687929386,
5.783133018853813,
8.049569076197198
],
[
... | [
[
7.26763018749486,
0,
-1.9124664599185583
],
[
-2.3196931934651843,
7.547929514497503,
-0.128960019394295
],
[
0,
0,
9.23829411
]
] | [
22,
22,
22,
22,
22,
22,
22,
22,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.969955 | 0 | 0.006075 | 2 | 2 | [
"Te",
"Ti"
] |
mp-758901 | mp-758901 | LiVO2 | # generated using pymatgen
data_LiVO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16166200
_cell_length_b 5.21547694
_cell_length_c 7.90439428
_cell_angle_alpha 71.09843051
_cell_angle_beta 71.10228306
_cell_angle_gamma 80.63913584
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiVO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16166200
_cell_length_b 5.21547694
_cell_length_c 7.90439428
_cell_angle_alpha 71.09843051
_cell_angle_beta 71.10228306
_cell_angle_gamma 80.63913584
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
2.6638299462085238,
3.837098468288492,
5.447466191775141
],
[
2.662168283866607,
2.9875519567723057,
8.034892400152911
],
[
0.1591309669855728,
2.461982668579884,
4.796956634102581
],
[
2.537871451438958,
1.0868668688712755,
5.818204716416325
],
[
... | [
[
4.8834394636763365,
0,
1.6717576399863034
],
[
0.3182619339711456,
4.923965337159768,
1.6895189882051622
],
[
0,
0,
7.90439428
]
] | [
3,
3,
3,
3,
3,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.44568 | 1.2487 | 0.048101 | 2 | 2 | [
"Li",
"O",
"V"
] |
mp-568428 | mp-568428 | KNa(BH4)2 | # generated using pymatgen
data_KNa(BH4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85665097
_cell_length_b 7.85665097
_cell_length_c 7.85665091
_cell_angle_alpha 33.52023086
_cell_angle_beta 33.52023086
_cell_angle_gamma 33.52023579
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KNa(BH4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53117167
_cell_length_b 4.53117167
_cell_length_c 22.22494388
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.1556407896437477,
1.932168765489024,
5.234958073847886
],
[
0,
0,
0
],
[
1.6143500926027903,
0.9884511683738131,
2.4961817297184856
],
[
4.696931486684706,
2.8758863626042364,
7.973734417977287
],
[
5.047239170743058,
3.0903764172611723,
... | [
[
4.338689300926569,
0,
1.3066326188478858
],
[
1.9725922783609273,
3.864337530978049,
1.3066326188478858
],
[
0,
0,
7.85665091
]
] | [
19,
11,
5,
5,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.467076 | 6.2752 | 0.008409 | 148 | 148 | [
"K",
"Na",
"B",
"H"
] |
mp-862665 | mp-862665 | AcGe3 | # generated using pymatgen
data_AcGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64453516
_cell_length_b 6.64453516
_cell_length_c 4.96804100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999162
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AcGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64453516
_cell_length_b 6.64453516
_cell_length_c 4.96804100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2420102500000016,
3.8362244872060094,
-5.61080765971436e-7
],
[
3.7260307500000014,
1.9181122436030047,
3.3222672994596185
],
[
3.7260307500000023,
4.966055896392217,
-1.9569326103136087
],
[
3.726030750000001,
1.5765559144968613,
-0.000003552852417542... | [
[
4.968041,
0,
3.042047754341408e-16
],
[
2.203087349066102e-15,
5.754336730809014,
-3.322268421621149
],
[
0,
0,
6.644535160000001
]
] | [
89,
89,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.440073 | 0 | 0 | 194 | 194 | [
"Ac",
"Ge"
] |
mp-1079487 | mp-1079487 | Nb(SBr)2 | # generated using pymatgen
data_Nb(SBr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65786200
_cell_length_b 6.66074882
_cell_length_c 7.71116302
_cell_angle_alpha 90.27672206
_cell_angle_beta 111.84005091
_cell_angle_gamma 118.95092346
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nb(SBr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65786200
_cell_length_b 6.66074882
_cell_length_c 7.71116302
_cell_angle_alpha 90.27672206
_cell_angle_beta 111.84005091
_cell_angle_gamma 118.95092346
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.95991525288531,
0.7117107557421781,
5.540693586973575
],
[
-2.266319334335568,
4.9636325805324075,
-0.3385362848501985
],
[
2.290703142363451,
4.343374307310959,
-1.0211787327922284
],
[
0.4028927761862899,
1.3319690289636277,
6.223336034915604
],
... | [
[
6.180000655574746,
0,
-2.476836350698146
],
[
-3.486404737025005,
5.675343336274586,
-0.03216936717847782
],
[
0,
0,
7.71116302
]
] | [
41,
41,
16,
16,
16,
16,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.263641 | 1.553 | 0 | 2 | 2 | [
"Br",
"Nb",
"S"
] |
mp-7784 | mp-7784 | SbAsO4 | # generated using pymatgen
data_SbAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10932900
_cell_length_b 4.94454200
_cell_length_c 5.66557491
_cell_angle_alpha 83.64958292
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SbAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94454200
_cell_length_b 7.10932900
_cell_length_c 5.66557491
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.35041708
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.843416885199126,
1.6951331290329725,
1.7773322499999995
],
[
0.4744621145322327,
3.9356778733818496,
5.33199675
],
[
0.847024013725368,
5.001826890201077,
1.7773322499999995
],
[
3.470854986005991,
0.6289841122137453,
5.33199675
],
[
0.45409476... | [
[
4.944541999999999,
0,
3.027658766774826e-16
],
[
-0.62666300026864,
5.630811002414823,
3.469164089430527e-16
],
[
0,
0,
7.109329
]
] | [
51,
51,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.729221 | 3.1116 | 0.010423 | 11 | 11 | [
"As",
"O",
"Sb"
] |
mp-1105859 | mp-1105859 | CsTi5Se8 | # generated using pymatgen
data_CsTi5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74860700
_cell_length_b 9.28065539
_cell_length_c 9.70354640
_cell_angle_alpha 104.45706228
_cell_angle_beta 101.13705118
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CsTi5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.04161768
_cell_length_b 3.74860700
_cell_length_c 9.28065539
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.74076877
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.6109439177915013,
4.48760034194107,
-1.5205122794102066
],
[
0,
0,
0
],
[
0.8020113425906693,
8.914869384885083,
4.073938907128707
],
[
2.419876492992334,
0.06033129899705679,
2.58858312670305
],
[
0.7680206790705505,
5.895387494810035,
... | [
[
3.678013015973733,
0,
-0.7240681561681893
],
[
-0.45612518039073063,
8.97520068388214,
-2.3169564026522242
],
[
0,
0,
9.70354659265217
]
] | [
55,
22,
22,
22,
22,
22,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.472189 | 0 | 0 | 12 | 12 | [
"Cs",
"Se",
"Ti"
] |
mp-567747 | mp-567747 | Co7Mo6 | # generated using pymatgen
data_Co7Mo6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94153852
_cell_length_b 8.94153852
_cell_length_c 8.94153861
_cell_angle_alpha 30.80521680
_cell_angle_beta 30.80521680
_cell_angle_gamma 30.80522079
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co7Mo6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74974571
_cell_length_b 4.74974571
_cell_length_c 25.53193597
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6021841482605559,
0.36527380299913226,
2.2928821013735994
],
[
5.036745802665884,
1.668849611456534,
8.542075508189265
],
[
0,
0,
0
],
[
1.6582061491780649,
2.3921848203039917,
2.9225281134076884
],
[
6.092767803583393,
3.6957606287613944,
... | [
[
4.5791502862508375,
0,
1.261532505798476
],
[
2.115801665593112,
4.061034431760526,
1.261532505798476
],
[
0,
0,
8.94153861
]
] | [
27,
27,
27,
27,
27,
27,
27,
42,
42,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.026284 | 0 | 0.011531 | 166 | 166 | [
"Co",
"Mo"
] |
mp-1188143 | mp-1188143 | Sm(BIr)4 | # generated using pymatgen
data_Sm(BIr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68556300
_cell_length_b 7.68556300
_cell_length_c 3.98656000
_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_Sm(BIr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68556300
_cell_length_b 7.68556300
_cell_length_c 3.98656000
_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
],
[
1.9932799999999997,
3.8427814999999996,
3.8427815
],
[
0.44031156543999966,
5.057953551493,
5.986215850632999
],
[
0.44031156543999983,
2.627609448507,
1.699347149367
],
[
2.43359156544,
2.143434350633,
6.470390948506999
],... | [
[
3.98656,
0,
2.4410639718044363e-16
],
[
-4.706050063797665e-16,
7.685563,
4.706050063797665e-16
],
[
0,
0,
7.685563
]
] | [
62,
62,
5,
5,
5,
5,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.568487 | 0 | 0 | 86 | 86 | [
"B",
"Ir",
"Sm"
] |
mp-1217973 | mp-1217973 | SrPrVO4 | # generated using pymatgen
data_SrPrVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91940670
_cell_length_b 6.91940670
_cell_length_c 6.91940670
_cell_angle_alpha 147.15525741
_cell_angle_beta 147.15525741
_cell_angle_gamma 47.13395316
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrPrVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91245400
_cell_length_b 3.91245400
_cell_length_c 12.68456399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.212391831892291,
2.4137114795594967,
0.58683393574414
],
[
1.2265596815374227,
1.3381721723133952,
4.161492548924683
],
[
0.010280471950057884,
0.01121595768138426,
0.034879760083072475
],
[
3.5633701550054253,
1.8404564051588268,
5.170456168282857
]... | [
[
3.7528401962571203,
0,
-1.1061133528841198
],
[
-0.3260162129044925,
3.7386525604614205,
-1.1061133527583893
],
[
0,
0,
6.9194067
]
] | [
38,
59,
23,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.158656 | 0.3229 | 0.01014 | 107 | 107 | [
"O",
"Pr",
"Sr",
"V"
] |
mp-1394 | mp-1394 | Rb2O | # generated using pymatgen
data_Rb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86290768
_cell_length_b 4.86290768
_cell_length_c 4.86290768
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb... | # generated using pymatgen
data_Rb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87718999
_cell_length_b 6.87718999
_cell_length_c 6.87718999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb... | [
[
1.4038005290461508,
0.992636873521795,
2.4314538400000014
],
[
4.2114015871384485,
2.977910620565386,
7.29436152
],
[
0,
0,
0
]
] | [
[
4.2114015871384485,
0,
2.4314538399999996
],
[
1.4038005290461486,
3.9705474940871817,
2.4314538399999996
],
[
0,
0,
4.86290768
]
] | [
37,
37,
8
] | [
1,
1,
1
] | -1.129995 | 1.3243 | 0.003173 | 225 | 225 | [
"Rb",
"O"
] |
mp-1225301 | mp-1225301 | DyAgTe2 | # generated using pymatgen
data_DyAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50443376
_cell_length_b 4.50443376
_cell_length_c 7.34198100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999652
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50443376
_cell_length_b 4.50443376
_cell_length_c 7.34198100
_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,
7.24036798296
],
[
2.2522169984670155,
1.3003179991424303,
2.8444523049630006
],
[
2.2522169984670155,
1.3003179991424303,
5.622452339895001
],
[
-1.8470898907170732e-16,
2.60063599828486,
1.6932150002010002
]
] | [
[
4.504433996934032,
0,
1.276002301075886e-15
],
[
-2.252216998467017,
3.900953997427291,
2.7581701930776386e-16
],
[
0,
0,
7.341981
]
] | [
66,
47,
52,
52
] | [
1,
1,
1
] | -1.106532 | 1.0712 | 0.01921 | 156 | 156 | [
"Ag",
"Dy",
"Te"
] |
mp-643026 | mp-643026 | SrH4(ClO)2 | # generated using pymatgen
data_SrH4(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74891208
_cell_length_b 6.74891208
_cell_length_c 6.72261559
_cell_angle_alpha 76.43090541
_cell_angle_beta 76.43090541
_cell_angle_gamma 57.22049519
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrH4(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.84970400
_cell_length_b 6.46341800
_cell_length_c 6.72261559
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.50067329
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.8119874638394763,
4.858571996873691,
-1.977773422978561
],
[
4.001921999047657,
1.619523998957897,
-2.6944723486960402
],
[
3.875791258382894,
5.701579585003247,
-2.279998414845293
],
[
2.7248525918064788,
4.015564408744134,
2.3588408645888235
],
[... | [
[
5.674217502779628,
0,
-3.0950004780699167
],
[
-0.8603080398924946,
6.478095995831588,
-1.5772452936046846
],
[
0,
0,
6.74891208
]
] | [
38,
38,
1,
1,
1,
1,
1,
1,
1,
1,
17,
17,
17,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.808709 | 5.2889 | 0.010579 | 15 | 15 | [
"Cl",
"H",
"O",
"Sr"
] |
mp-758804 | mp-758804 | V2OF5 | # generated using pymatgen
data_V2OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12848913
_cell_length_b 5.34986306
_cell_length_c 5.12852017
_cell_angle_alpha 118.12942042
_cell_angle_beta 118.98599114
_cell_angle_gamma 91.32534176
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83710183
_cell_length_b 5.20690609
_cell_length_c 5.38996367
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.16140306
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.159577516495441,
1.4378573430914743,
-1.6505862043047481
],
[
0.6457147978824148,
3.6675534967360535,
1.1055077708297094
],
[
2.9419285171023994,
0.6913630647923841,
2.3058803068798825
],
[
1.2397434869745811,
2.119764615724237,
-0.012907251408063406
... | [
[
4.523521959653891,
0,
-2.416433288352314
],
[
-2.8796288235681513,
4.242167859857305,
-0.11605525135052161
],
[
0,
0,
5.347210900198885
]
] | [
23,
23,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.01598 | 0.8218 | 0.030591 | 5 | 5 | [
"F",
"O",
"V"
] |
mp-758951 | mp-758951 | MnOF | # generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72463500
_cell_length_b 8.93638600
_cell_length_c 5.45922200
_cell_angle_alpha 90.00328269
_cell_angle_beta 89.99975102
_cell_angle_gamma 89.99846789
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | # generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72463500
_cell_length_b 5.45922200
_cell_length_c 8.93638600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn... | [
[
0.9312370902572547,
3.455627468853674,
5.319702183094641
],
[
0.9312773713774652,
0.726475048006782,
8.084642330472485
],
[
2.79349310038283,
4.733325620512532,
0.8518611044446559
],
[
2.79339929357517,
2.0039275346760457,
3.616256142766036
],
[
... | [
[
3.7246349986683556,
0,
0.00009959809566447067
],
[
0.000023731526437646473,
5.4592219909882695,
-0.0003127792938619997
],
[
0,
0,
8.936386
]
] | [
25,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.336061 | 2.2683 | 0.051016 | 62 | 62 | [
"F",
"Mn",
"O"
] |
mp-754852 | mp-754852 | BaSrI4 | # generated using pymatgen
data_BaSrI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.95825354
_cell_length_b 9.95825354
_cell_length_c 9.95825370
_cell_angle_alpha 34.28287297
_cell_angle_beta 34.28287297
_cell_angle_gamma 34.28287522
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaSrI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87002183
_cell_length_b 5.87002183
_cell_length_c 28.09145537
_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
],
[
4.073553734035908,
2.501169105070736,
6.709207174908782
],
[
5.074026678222595,
3.1154612396143198,
3.4654678250259265
],
[
7.095340335266148,
4.356551354226839,
6.870206324134769
],
[
1.0517671328056672,
0.6457868559146337,
... | [
[
5.60927593155859,
0,
1.7300803249087824
],
[
2.5378315365132273,
5.002338210141473,
1.7300803249087824
],
[
0,
0,
9.9582537
]
] | [
56,
38,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.984589 | 3.4274 | 0.021852 | 166 | 166 | [
"Ba",
"I",
"Sr"
] |
mp-864886 | mp-864886 | Dy2NiIr | # generated using pymatgen
data_Dy2NiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82508737
_cell_length_b 4.82508737
_cell_length_c 4.82508737
_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_Dy2NiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82370400
_cell_length_b 6.82370400
_cell_length_c 6.82370400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3928827459664817,
0.9849168350706382,
2.4125436850000006
],
[
4.178648237899445,
2.954750505211915,
7.2376310550000005
],
[
0,
0,
0
],
[
2.7857654919329633,
1.9698336701412773,
4.82508737
]
] | [
[
4.178648237899445,
0,
2.4125436850000006
],
[
1.3928827459664814,
3.939667340282553,
2.412543685
],
[
0,
0,
4.825087369999999
]
] | [
66,
66,
28,
77
] | [
1,
1,
1
] | -0.655725 | 0 | 0.025302 | 225 | 225 | [
"Dy",
"Ir",
"Ni"
] |
mp-1186210 | mp-1186210 | Nb2TcOs | # generated using pymatgen
data_Nb2TcOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52211616
_cell_length_b 4.52211616
_cell_length_c 4.52211616
_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_Nb2TcOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39523800
_cell_length_b 6.39523800
_cell_length_c 6.39523800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.916267473424136,
2.7692192873985135,
6.783174240000001
],
[
1.3054224911413796,
0.9230730957995038,
2.2610580800000015
],
[
0,
0,
0
],
[
2.610844982282758,
1.8461461915990083,
4.522116160000001
]
] | [
[
3.9162674734241354,
0,
2.2610580800000006
],
[
1.3054224911413776,
3.6922923831980183,
2.2610580800000006
],
[
0,
0,
4.52211616
]
] | [
41,
41,
43,
76
] | [
1,
1,
1
] | -0.253493 | 0 | 0 | 225 | 225 | [
"Nb",
"Os",
"Tc"
] |
mp-1206887 | mp-1206887 | ThCoGe2 | # generated using pymatgen
data_ThCoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67669967
_cell_length_b 8.67669967
_cell_length_c 4.23151500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.88707684
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThCoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21475800
_cell_length_b 16.83378400
_cell_length_c 4.23151500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4953063787387872,
1.05787875,
1.2895780127860896
],
[
1.5932485129790754,
3.17363625,
6.36344988869108
],
[
3.350080107175782,
1.05787875,
4.703552507516965
],
[
0.7384747845420808,
3.17363625,
2.9494753939602054
],
[
3.91071501959281,
1.05... | [
[
4.0885548917178625,
0,
-1.02367176852283
],
[
6.804795113946432e-16,
4.231515,
2.591055650147006e-16
],
[
0,
0,
8.67669967
]
] | [
90,
90,
27,
27,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.685885 | 0 | 0 | 63 | 63 | [
"Co",
"Ge",
"Th"
] |
mp-1218568 | mp-1218568 | Sr4Co(IrO4)3 | # generated using pymatgen
data_Sr4Co(IrO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60178800
_cell_length_b 5.66269516
_cell_length_c 7.95260959
_cell_angle_alpha 90.31303636
_cell_angle_beta 90.03886910
_cell_angle_gamma 90.13688806
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sr4Co(IrO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60178800
_cell_length_b 5.66269516
_cell_length_c 7.95260959
_cell_angle_alpha 90.31303636
_cell_angle_beta 90.03886910
_cell_angle_gamma 90.13688806
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.784349910343321,
2.6260394933364686,
1.9305926374656723
],
[
0.08286152242714333,
5.4264132814713415,
1.9386878201437427
],
[
2.8309867922283747,
3.0365549393268267,
6.049154801671251
],
[
5.532475180144553,
0.23618115119195343,
6.041059618993181
],
... | [
[
5.601786710977906,
0,
-0.003800217801383268
],
[
0.013549991593790422,
5.662594432663296,
0.030938066938307123
],
[
0,
0,
7.95260959
]
] | [
38,
38,
38,
38,
27,
77,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.058937 | 0 | 0 | 2 | 2 | [
"Co",
"Ir",
"O",
"Sr"
] |
mp-1019266 | mp-1019266 | SmTe2 | # generated using pymatgen
data_SmTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48771300
_cell_length_b 4.48771300
_cell_length_c 9.05085500
_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_SmTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48771300
_cell_length_b 4.48771300
_cell_length_c 9.05085500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
-1.3739658402354915e-16,
2.2438565,
6.598589193735
],
[
2.2438565,
0,
2.4522658062650002
],
[
0,
0,
0
],
[
2.2438565,
2.2438565,
2.747931680470983e-16
],
[
-1.3739658402354915e-16,
2.2438565,
3.3549709314000005
],
[
2.2438565,
... | [
[
4.487713,
0,
2.747931680470983e-16
],
[
-2.747931680470983e-16,
4.487713,
2.747931680470983e-16
],
[
0,
0,
9.050855
]
] | [
62,
62,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.505779 | 0 | 0.011894 | 129 | 129 | [
"Sm",
"Te"
] |
mp-1217926 | mp-1217926 | TaSi4Mo | # generated using pymatgen
data_TaSi4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.12593500
_cell_length_b 4.71636200
_cell_length_c 4.73417891
_cell_angle_alpha 60.28332063
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaSi4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71636200
_cell_length_b 13.12593500
_cell_length_c 4.73417891
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.71667937
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.1733934991421064,
2.0557869987290123,
9.850410424489999
],
[
1.1847875008578936,
2.0557869987290123,
5.46689942376
],
[
1.1847875008578936,
2.0557869987290123,
12.029223752945
],
[
-0.01734051541701763,
1.3323103265623004,
1.1041405262650008
],
[
... | [
[
4.716362,
0,
2.887938813460105e-16
],
[
-2.346786998284213,
4.1115739974580245,
2.8988485243612027e-16
],
[
0,
0,
13.125935
]
] | [
73,
73,
73,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
42,
42,
42
] | [
1,
1,
1
] | -0.4108 | 0 | 0.053391 | 3 | 3 | [
"Mo",
"Si",
"Ta"
] |
mp-1219723 | mp-1219723 | PrThCN | # generated using pymatgen
data_PrThCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46911144
_cell_length_b 6.46911144
_cell_length_c 6.46911226
_cell_angle_alpha 33.71725416
_cell_angle_beta 33.71725416
_cell_angle_gamma 33.71725730
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrThCN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75222995
_cell_length_b 3.75222995
_cell_length_c 18.28679767
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9160259035506737,
2.399458410901769,
6.4846353419447915
],
[
1.3007574234773598,
0.7970103919577605,
2.176673894949653
],
[
5.193636077364126,
3.182285836693513,
2.2685818129210853
],
[
2.6435240623892495,
1.619763203444456,
4.214719353295425
]
] | [
[
3.5909710171448532,
0,
1.0881894788067477
],
[
1.6306057173254234,
3.1994058574366564,
1.0881894788067477
],
[
0,
0,
6.46911226
]
] | [
59,
90,
6,
7
] | [
1,
1,
1
] | -0.864292 | 0 | 0.070991 | 160 | 160 | [
"C",
"N",
"Pr",
"Th"
] |
mp-755702 | mp-755702 | Li2TiVO4 | # generated using pymatgen
data_Li2TiVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17491452
_cell_length_b 5.84201800
_cell_length_c 5.17490756
_cell_angle_alpha 90.00256388
_cell_angle_beta 68.71711030
_cell_angle_gamma 90.00256568
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2TiVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13061632
_cell_length_b 4.13061632
_cell_length_c 8.54400531
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5874572574058026,
1.6231554889326715e-16,
4.381582629062776
],
[
0.9391758109258244,
2.41098856206375,
1.4606611778896843
],
[
3.526633068331627,
2.4109885620637503,
0.00023164897046006744
],
[
2.0101333127848885e-20,
1.9834573839183855e-20,
2.921009
... | [
[
5.174914514811605,
0,
0.0002317304135512858
],
[
1.878351621851649,
4.821977124127501,
0.00023156752736884904
],
[
0,
0,
5.842018
]
] | [
3,
3,
3,
3,
22,
22,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.738105 | 0 | 0.031472 | 119 | 119 | [
"Li",
"O",
"Ti",
"V"
] |
mp-556415 | mp-556415 | LiMnO2 | # generated using pymatgen
data_LiMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75779073
_cell_length_b 6.18461864
_cell_length_c 5.75778948
_cell_angle_alpha 62.29337946
_cell_angle_beta 90.06646240
_cell_angle_gamma 62.29226603
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75779010
_cell_length_b 5.75779010
_cell_length_c 9.31507367
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.7067364096065252,
2.4488317438388303,
-1.3385744886644968
],
[
1.84206470503139,
2.4488317438388303,
0.4152079519996539
],
[
1.84206470503139,
2.4488317438388303,
-2.677100319808222
],
[
2.5488011146379153,
5.437498770885685e-16,
1.7537824406641502
... | [
[
5.0976022292758305,
0,
-2.6770516622874507
],
[
-1.4134728192130503,
4.897663487677661,
-2.6771489773289936
],
[
0,
0,
6.184616543615752
]
] | [
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.157925 | 0 | 0.001945 | 141 | 141 | [
"Li",
"Mn",
"O"
] |
mp-862965 | mp-862965 | PmTlAu2 | # generated using pymatgen
data_PmTlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09368612
_cell_length_b 5.09368612
_cell_length_c 5.09368612
_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_PmTlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20355999
_cell_length_b 7.20355999
_cell_length_c 7.20355999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.94084105254946,
2.079488650649507,
5.093686119999999
],
[
0,
0,
0
],
[
4.41126157882419,
3.1192329759742607,
7.64052918
],
[
1.47042052627473,
1.039744325324754,
2.54684306
]
] | [
[
4.411261578824191,
0,
2.5468430599999996
],
[
1.4704205262747292,
4.158977301299014,
2.54684306
],
[
0,
0,
5.093686119999999
]
] | [
61,
81,
79,
79
] | [
1,
1,
1
] | -0.569331 | 0 | 0 | 225 | 225 | [
"Au",
"Pm",
"Tl"
] |
mp-1008501 | mp-1008501 | Be | # generated using pymatgen
data_Be
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74681400
_cell_length_b 3.74681400
_cell_length_c 2.28128000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be
_... | # generated using pymatgen
data_Be
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74681400
_cell_length_b 3.74681400
_cell_length_c 2.28128000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be
_... | [
[
-6.823318390064315e-17,
1.114332458112,
1.1143324581120002
],
[
-1.611930047043814e-16,
2.632481541888,
2.632481541888
],
[
1.14064,
0.7590745418879999,
2.9877394581120007
],
[
1.1406399999999999,
2.9877394581120007,
0.7590745418880003
]
] | [
[
2.28128,
0,
1.3968811249794371e-16
],
[
-2.294261886050246e-16,
3.746814,
2.294261886050246e-16
],
[
0,
0,
3.746814
]
] | [
4,
4,
4,
4
] | [
1,
1,
1
] | 0.050546 | 0 | 0.050546 | 136 | 136 | [
"Be"
] |
mp-1002106 | mp-1002106 | HfPd | # generated using pymatgen
data_HfPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32776500
_cell_length_b 3.32776500
_cell_length_c 3.32776500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf... | # generated using pymatgen
data_HfPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32776500
_cell_length_b 3.32776500
_cell_length_c 3.32776500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf... | [
[
0,
0,
0
],
[
1.6638825,
1.6638825,
1.6638825000000002
]
] | [
[
3.327765,
0,
2.0376683777822957e-16
],
[
-2.0376683777822957e-16,
3.327765,
2.0376683777822957e-16
],
[
0,
0,
3.327765
]
] | [
72,
46
] | [
1,
1,
1
] | -0.628392 | 0 | 0.060317 | 221 | 221 | [
"Hf",
"Pd"
] |
mp-573697 | mp-573697 | CsCl | # generated using pymatgen
data_CsCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99359799
_cell_length_b 4.99359799
_cell_length_c 4.99359799
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs... | # generated using pymatgen
data_CsCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06201400
_cell_length_b 7.06201400
_cell_length_c 7.06201400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs... | [
[
0,
0,
0
],
[
2.883055143751274,
2.038627842681283,
4.99359799
]
] | [
[
4.324582715626911,
0,
2.4967989950000007
],
[
1.441527571875637,
4.077255685362565,
2.4967989950000002
],
[
0,
0,
4.99359799
]
] | [
55,
17
] | [
1,
1,
1
] | -2.25495 | 5.0172 | 0 | 225 | 225 | [
"Cs",
"Cl"
] |
mp-1103414 | mp-1103414 | ZrSiPd | # generated using pymatgen
data_ZrSiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90953000
_cell_length_b 6.67872300
_cell_length_c 7.67577000
_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_ZrSiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90953000
_cell_length_b 6.67872300
_cell_length_c 7.67577000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9773825,
0.172524772536,
2.45672997351
],
[
0.9773824999999998,
3.5118862725359996,
1.3811550264900003
],
[
2.9321474999999997,
6.506198227464,
5.219040026490001
],
[
2.9321475,
3.1668367274639997,
6.29461497351
],
[
0.9773824999999999,
1.7... | [
[
3.90953,
0,
2.393896700335276e-16
],
[
-4.089538372170904e-16,
6.678723,
4.089538372170904e-16
],
[
0,
0,
7.67577
]
] | [
40,
40,
40,
40,
14,
14,
14,
14,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.9829 | 0 | 0 | 62 | 62 | [
"Pd",
"Si",
"Zr"
] |
mp-548691 | mp-548691 | Sr2ZnReO6 | # generated using pymatgen
data_Sr2ZnReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68403599
_cell_length_b 5.68403599
_cell_length_c 5.68403599
_cell_angle_alpha 120.45985810
_cell_angle_beta 120.45985810
_cell_angle_gamma 89.20533090
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr2ZnReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64448200
_cell_length_b 5.64448200
_cell_length_c 8.09399200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.02254663212474811,
3.47239491029294,
0.03941636728577125
],
[
3.273882955111389,
1.1574649700976465,
0.03941636677259477
],
[
0,
0,
0
],
[
1.6482147936180684,
2.3149299401952934,
-2.8026016279708172
],
[
0.8564420746302334,
1.20287926566439... | [
[
4.899551116604709,
0,
-2.802601628483993
],
[
-1.603121529368572,
4.629859880390587,
-2.8026016274576415
],
[
0,
0,
5.684035990000001
]
] | [
38,
38,
30,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.557446 | 0 | 0.043367 | 87 | 87 | [
"O",
"Re",
"Sr",
"Zn"
] |
mp-753928 | mp-753928 | LiV2O2F3 | # generated using pymatgen
data_LiV2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93994877
_cell_length_b 5.93994877
_cell_length_c 7.13783750
_cell_angle_alpha 71.06512047
_cell_angle_beta 71.06512047
_cell_angle_gamma 51.31498180
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiV2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.70852200
_cell_length_b 5.14388200
_cell_length_c 7.13783750
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.09950341
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.9872179301561488,
0.2430559926266792,
6.9098753489065
],
[
3.156664071612171,
0.2430559926266792,
3.3409565989065
],
[
0.060198851066694446,
1.9527301375272932,
5.510818265738639
],
[
-0.06019885106669453,
1.9527301375272943,
1.941899515738638
],
[... | [
[
5.14388200176832,
0,
3.1497193143286266e-16
],
[
-2.571941000884161,
4.995293434175533,
-1.9274735756109065
],
[
0,
0,
7.1378375
]
] | [
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.889184 | 1.5608 | 0.051787 | 9 | 9 | [
"F",
"Li",
"O",
"V"
] |
mp-1208320 | mp-1208320 | TbNiP | # generated using pymatgen
data_TbNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91024208
_cell_length_b 3.91024208
_cell_length_c 15.54067600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000136
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91024208
_cell_length_b 3.91024208
_cell_length_c 15.54067600
_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,
11.655507
],
[
0,
0,
3.885169
],
[
0,
0,
0
],
[
0,
0,
7.770338
],
[
1.955120999809764,
1.1287896664769155,
13.557141818740002
],
[
2.2536631821392176e-16,
2.257579332953832,
1.9835341812600014
],
[
2.25366318... | [
[
3.9102419996195272,
0,
1.1076814074030624e-15
],
[
-1.955120999809764,
3.386368999430747,
2.3943327235816447e-16
],
[
0,
0,
15.540676
]
] | [
65,
65,
65,
65,
28,
28,
28,
28,
15,
15,
15,
15
] | [
1,
1,
1
] | -1.215018 | 0 | 0 | 194 | 194 | [
"Ni",
"P",
"Tb"
] |
mp-1221741 | mp-1221741 | Mn3CoP4 | # generated using pymatgen
data_Mn3CoP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11820100
_cell_length_b 5.15599362
_cell_length_c 5.83878426
_cell_angle_alpha 90.24887386
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3CoP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15599362
_cell_length_b 3.11820100
_cell_length_c 5.83878426
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.24887386
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.33865075,
5.137610439491635,
4.682295879216647
],
[
0.7795502499999999,
2.587603795142314,
1.6982044597246173
],
[
0.77955025,
0.0038360230650009196,
1.1853032525375813
],
[
2.3386507500000002,
2.5653971401141433,
4.065052118465295
],
[
2.33865... | [
[
3.118201,
0,
1.909347436874038e-16
],
[
-3.157105758070427e-16,
5.155944979839946,
-0.02239585550906316
],
[
0,
0,
5.83878426
]
] | [
25,
25,
25,
27,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.60761 | 0 | 0.007449 | 6 | 6 | [
"Co",
"Mn",
"P"
] |
mp-27629 | mp-27629 | Cs3Sb2Cl9 | # generated using pymatgen
data_Cs3Sb2Cl9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79652860
_cell_length_b 7.79652860
_cell_length_c 9.53674800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000508
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs3Sb2Cl9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79652860
_cell_length_b 7.79652860
_cell_length_c 9.53674800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.3247376529579301e-15,
4.501328001164858,
3.1897370300640007
],
[
3.898264000674996,
2.2506640005824283,
6.347010969936001
],
[
0,
0,
0
],
[
-1.3247376529579301e-15,
4.501328001164858,
7.813457636400001
],
[
3.898264000674996,
2.25066400058... | [
[
7.796528001349992,
0,
2.208576632912502e-15
],
[
-3.8982640006749976,
6.751992001747286,
4.773996897225398e-16
],
[
0,
0,
9.536748
]
] | [
55,
55,
55,
51,
51,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.816963 | 2.3747 | 0 | 164 | 164 | [
"Cl",
"Cs",
"Sb"
] |
mp-10924 | mp-10924 | Mg(Co3P2)2 | # generated using pymatgen
data_Mg(Co3P2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57130692
_cell_length_b 6.57130692
_cell_length_c 3.35878200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000931
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Mg(Co3P2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57130692
_cell_length_b 6.57130692
_cell_length_c 3.35878200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
1.6793910000000019,
4.5599904766169495,
1.3268297494380858
],
[
1.6793910000000019,
4.5599904766169495,
-1.3268282675309138
],
[
3.358782000000001,
2.6466070338829057,
1.9872556409524822
],
[
1.5226593606438884e-16,
0.39770981805... | [
[
3.358782,
0,
2.0566608126668728e-16
],
[
2.1788071269140603e-15,
5.690918194898068,
-3.2856525352817876
],
[
0,
0,
6.57130692
]
] | [
12,
27,
27,
27,
27,
27,
27,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.634981 | 0 | 0 | 187 | 187 | [
"Mg",
"Co",
"P"
] |
mp-865930 | mp-865930 | TiZnCu2 | # generated using pymatgen
data_TiZnCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23812369
_cell_length_b 4.23812369
_cell_length_c 4.23812369
_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_TiZnCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99361200
_cell_length_b 5.99361200
_cell_length_c 5.99361200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4468818532804293,
1.7302067512169,
4.23812369
],
[
0,
0,
0
],
[
1.2234409266402149,
0.8651033756084496,
2.119061845
],
[
3.6703227799206446,
2.5953101268253493,
6.357185534999999
]
] | [
[
3.6703227799206455,
0,
2.1190618449999996
],
[
1.2234409266402144,
3.4604135024337985,
2.1190618449999996
],
[
0,
0,
4.23812369
]
] | [
22,
30,
29,
29
] | [
1,
1,
1
] | -0.166647 | 0 | 0 | 225 | 225 | [
"Ti",
"Zn",
"Cu"
] |
mp-862917 | mp-862917 | PmInAu2 | # generated using pymatgen
data_PmInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04078322
_cell_length_b 5.04078322
_cell_length_c 5.04078322
_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_PmInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12874399
_cell_length_b 7.12874399
_cell_length_c 7.12874399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9102975489935483,
2.0578911321639266,
5.040783219999998
],
[
0,
0,
0
],
[
4.365446323490322,
3.08683669824589,
7.561174829999998
],
[
1.4551487744967737,
1.0289455660819624,
2.520391609999999
]
] | [
[
4.365446323490323,
0,
2.5203916099999994
],
[
1.4551487744967733,
4.115782264327853,
2.520391609999999
],
[
0,
0,
5.040783219999999
]
] | [
61,
49,
79,
79
] | [
1,
1,
1
] | -0.694135 | 0 | 0 | 225 | 225 | [
"Au",
"In",
"Pm"
] |
mp-5109 | mp-5109 | Y(NiGe)2 | # generated using pymatgen
data_Y(NiGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69245732
_cell_length_b 5.69245732
_cell_length_c 5.69245732
_cell_angle_alpha 138.14213399
_cell_angle_beta 138.14213399
_cell_angle_gamma 60.68538343
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Y(NiGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06680200
_cell_length_b 4.06680200
_cell_length_c 9.82540200
_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
],
[
0.5329428807752009,
2.8182317750034644,
1.393527518530729
],
[
2.7099753120227548,
0.9394105916678215,
1.3935275184282865
],
[
2.038517833501951,
2.36207653754377,
-0.3621849753414206
],
[
1.204400359296004,
1.3955658291275155,
... | [
[
3.798491527646532,
0,
-1.4527011416229343
],
[
-0.5555733348485763,
3.7576423666712864,
-1.4527011414180497
],
[
0,
0,
5.69245732
]
] | [
39,
28,
28,
32,
32
] | [
1,
1,
1
] | -0.695114 | 0 | 0 | 139 | 139 | [
"Y",
"Ni",
"Ge"
] |
mp-865222 | mp-865222 | Dy2RuRh | # generated using pymatgen
data_Dy2RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81696413
_cell_length_b 4.81696413
_cell_length_c 4.81696413
_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_Dy2RuRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81221600
_cell_length_b 6.81221600
_cell_length_c 6.81221600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3905377685661358,
0.9832586856491246,
2.4084820650000003
],
[
4.171613305698408,
2.949776056947374,
7.225446195000001
],
[
0,
0,
0
],
[
2.781075537132272,
1.9665173712982487,
4.81696413
]
] | [
[
4.171613305698407,
0,
2.4084820650000003
],
[
1.3905377685661358,
3.933034742596498,
2.4084820650000003
],
[
0,
0,
4.81696413
]
] | [
66,
66,
44,
45
] | [
1,
1,
1
] | -0.623265 | 0 | 0 | 225 | 225 | [
"Dy",
"Rh",
"Ru"
] |
mp-4262 | mp-4262 | BeAlB | # generated using pymatgen
data_BeAlB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50918145
_cell_length_b 3.50918145
_cell_length_c 3.50918145
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BeAlB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96273200
_cell_length_b 4.96273200
_cell_length_c 4.96273200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
2.026026854792741,
1.4326173278899996,
3.5091814499999994
],
[
0,
0,
0
],
[
3.0390402821891116,
2.148925991834999,
5.263772175
]
] | [
[
3.0390402821891116,
0,
1.7545907250000004
],
[
1.0130134273963705,
2.8652346557799993,
1.7545907250000001
],
[
0,
0,
3.5091814499999994
]
] | [
4,
13,
5
] | [
1,
1,
1
] | -0.052391 | 0 | 0 | 216 | 216 | [
"Be",
"Al",
"B"
] |
mp-546936 | mp-546936 | Co(RhO2)2 | # generated using pymatgen
data_Co(RhO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10231900
_cell_length_b 6.10229549
_cell_length_c 6.10230532
_cell_angle_alpha 89.99999443
_cell_angle_beta 59.99996216
_cell_angle_gamma 120.00002666
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Co(RhO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62996182
_cell_length_b 8.62996182
_cell_length_c 8.62996182
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.523169490155312,
0.6228134585437435,
3.051133959193184
],
[
3.523172476140107,
4.359699192313865,
9.153437152978489
],
[
6.165512275559936,
2.491218956621292,
4.576782381022821
],
[
5.284758333138129,
0.00010961516870408487,
6.102281275762677
],
[
... | [
[
5.284761856276784,
0,
3.0511335309747247
],
[
1.76158891795343,
4.982507668349939,
3.051132937740093
],
[
0,
0,
6.1022954899999995
]
] | [
27,
27,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.167946 | 0.8142 | 0 | 227 | 227 | [
"Co",
"O",
"Rh"
] |
mp-1229084 | mp-1229084 | AgW2(Br3O)2 | # generated using pymatgen
data_AgW2(Br3O)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50077918
_cell_length_b 7.50077918
_cell_length_c 11.53532194
_cell_angle_alpha 69.65990543
_cell_angle_beta 69.65990543
_cell_angle_gamma 29.89417882
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_AgW2(Br3O)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.49397200
_cell_length_b 3.86930600
_cell_length_c 11.53532194
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.08574808
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.0011882820664937,
0.08842702219062826,
5.569675979738313
],
[
0.33640188857285586,
0.004338822936501941,
9.418109473203351
],
[
5.049792687330078,
6.93175366705512,
4.863460947863721
],
[
2.206066119529015,
5.1400147975579795,
9.960197700413735
],
... | [
[
3.8128369661098453,
0,
0.6586373754369296
],
[
1.5653004065398457,
6.964402787322088,
2.3040435673719353
],
[
0,
0,
11.365532446837156
]
] | [
47,
74,
74,
35,
35,
35,
35,
35,
35,
8,
8
] | [
1,
1,
1
] | -1.096919 | 0 | 0.078444 | 8 | 8 | [
"Ag",
"Br",
"O",
"W"
] |
mp-980199 | mp-980199 | YbDyHg2 | # generated using pymatgen
data_YbDyHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26875021
_cell_length_b 5.26875021
_cell_length_c 5.26875021
_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_YbDyHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45113800
_cell_length_b 7.45113800
_cell_length_c 7.45113800
_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
],
[
3.041914352036399,
2.15095826611362,
5.268750209999999
],
[
4.562871528054598,
3.2264373991704294,
7.9031253150000005
],
[
1.5209571760181997,
1.0754791330568105,
2.634375105
]
] | [
[
4.562871528054597,
0,
2.6343751049999997
],
[
1.5209571760182001,
4.301916532227239,
2.6343751049999997
],
[
0,
0,
5.26875021
]
] | [
70,
66,
80,
80
] | [
1,
1,
1
] | -0.568955 | 0 | 0 | 225 | 225 | [
"Yb",
"Dy",
"Hg"
] |
mp-1002570 | mp-1002570 | KMnO2 | # generated using pymatgen
data_KMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89257763
_cell_length_b 6.37202194
_cell_length_c 6.57670811
_cell_angle_alpha 113.84826739
_cell_angle_beta 90.00501450
_cell_angle_gamma 89.99487677
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KMnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37202194
_cell_length_b 2.94628881
_cell_length_c 6.57670811
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.84826739
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.892337288735312,
2.9142613089059735,
4.576422396579364
],
[
1.4740720357698085,
5.827595969820627,
5.864395416723784
],
[
2.946095620475603,
2.9141738892841516,
4.576112744810729
],
[
4.420360841551757,
5.827630937669356,
5.864721346076565
],
[
... | [
[
5.892577607432402,
0,
0.0005157156554811921
],
[
0.00034429110749446693,
5.827974788181859,
2.5763100266896486
],
[
0,
0,
6.57670811
]
] | [
19,
19,
19,
19,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.923247 | 2.0755 | 0.028029 | 12 | 12 | [
"K",
"Mn",
"O"
] |
mp-1186711 | mp-1186711 | Pr3Er | # generated using pymatgen
data_Pr3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38072919
_cell_length_b 6.38072919
_cell_length_c 6.38072919
_cell_angle_alpha 132.07579963
_cell_angle_beta 132.07579963
_cell_angle_gamma 70.10933594
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18284000
_cell_length_b 5.18284000
_cell_length_c 10.44658600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.318239434416777,
1.160710555584174,
1.0854460450691956
],
[
0.482411644788346,
3.4821316667525224,
1.085446045464698
],
[
1.9003255396025616,
2.3214211111683483,
-2.104918549733053
],
[
0,
0,
0
]
] | [
[
4.7361533292309925,
0,
-2.104918550128555
],
[
-0.9355022500258695,
4.6428422223366965,
-2.1049185493375506
],
[
0,
0,
6.380729189999999
]
] | [
59,
59,
59,
68
] | [
1,
1,
1
] | 0.020013 | 0 | 0.020013 | 139 | 139 | [
"Er",
"Pr"
] |
mp-13334 | mp-13334 | ZnSnO3 | # generated using pymatgen
data_ZnSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65912198
_cell_length_b 5.65912198
_cell_length_c 5.65912176
_cell_angle_alpha 56.42809504
_cell_angle_beta 56.42809504
_cell_angle_gamma 56.42809210
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnSnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35089008
_cell_length_b 5.35089008
_cell_length_c 14.22444628
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.577711667090608,
3.154443217203131,
8.444993418009815
],
[
1.3806641517743974,
0.9513982062501221,
3.085709361803789
],
[
6.382304319395935,
4.397965191905622,
5.081422994914522
],
[
3.1852568040797244,
2.1949201809526135,
5.381260698708497
],
[
... | [
[
4.71513797128646,
0,
2.529723176206026
],
[
1.6789570593459615,
4.406090021906016,
2.5297231762060264
],
[
0,
0,
5.65912176
]
] | [
30,
30,
50,
50,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.939425 | 1.081 | 0.041422 | 161 | 161 | [
"Zn",
"Sn",
"O"
] |
mp-25390 | mp-25390 | Li2CoPO4F | # generated using pymatgen
data_Li2CoPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33833200
_cell_length_b 5.35760081
_cell_length_c 7.48787322
_cell_angle_alpha 108.51583673
_cell_angle_beta 108.32746298
_cell_angle_gamma 94.10606032
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li2CoPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33833200
_cell_length_b 5.35760081
_cell_length_c 7.48787322
_cell_angle_alpha 108.51583673
_cell_angle_beta 108.32746298
_cell_angle_gamma 94.10606032
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.30672788239661264,
2.726121679804803,
-0.30023566468721014
],
[
2.5019721594854287,
0.7518481786499772,
5.31204793102765
],
[
1.5291884759822727,
4.778296056230021,
1.135837833039581
],
[
3.477443959137521,
2.265065199899431,
3.2361266145349195
],
... | [
[
5.067544393434163,
0,
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],
[
-0.9677067551178494,
4.987251937925211,
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],
[
0,
0,
7.48787322
]
] | [
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3,
3,
3,
27,
27,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.523212 | 2.8292 | 0.053965 | 1 | 1 | [
"Co",
"F",
"Li",
"O",
"P"
] |
mp-1222925 | mp-1222925 | LaPr3(CoP)8 | # generated using pymatgen
data_LaPr3(CoP)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90927300
_cell_length_b 3.90927300
_cell_length_c 19.95788600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_LaPr3(CoP)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90927300
_cell_length_b 3.90927300
_cell_length_c 19.95788600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
1.9546364999999999,
1.9546365,
4.9964567601
],
[
0,
0,
9.978943
],
[
1.9546364999999999,
1.9546365,
14.9614292399
],
[
-1.1968696666107927e-16,
1.9546365,
2.519822812702
],
[
1.9546365,
0,
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... | [
[
3.909273,
0,
2.3937393332215854e-16
],
[
-2.3937393332215854e-16,
3.909273,
2.3937393332215854e-16
],
[
0,
0,
19.957886
]
] | [
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59,
59,
59,
27,
27,
27,
27,
27,
27,
27,
27,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.965434 | 0 | 0.00854 | 123 | 123 | [
"Co",
"La",
"P",
"Pr"
] |
mp-1225356 | mp-1225356 | Dy(VFe5)2 | # generated using pymatgen
data_Dy(VFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68213400
_cell_length_b 6.42235692
_cell_length_c 6.42235692
_cell_angle_alpha 97.18244037
_cell_angle_beta 111.37793507
_cell_angle_gamma 68.62206493
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Dy(VFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68213400
_cell_length_b 8.41932600
_cell_length_c 8.49583800
_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
],
[
3.571365521919393,
2.1439722739888922,
3.7213262215089604
],
[
2.948890296136125,
3.836257772561809,
5.3114967667585775
],
[
4.359985188311221,
0,
4.917903158448368
],
[
2.179992594155611,
0,
4.064540991536986
],
[
3.... | [
[
4.359985188311222,
0,
1.7067243338227638
],
[
2.1602706297442973,
5.980230046550701,
0.9037410051935658
],
[
0,
0,
6.422357649251208
]
] | [
66,
23,
23,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.071213 | 0 | 0.029083 | 71 | 71 | [
"Dy",
"Fe",
"V"
] |
mp-863682 | mp-863682 | PmGa3 | # generated using pymatgen
data_PmGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43342793
_cell_length_b 6.43342793
_cell_length_c 4.61360300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999927
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PmGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43342793
_cell_length_b 6.43342793
_cell_length_c 4.61360300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1534007500000019,
3.714341374520118,
-4.732406389787313e-8
],
[
3.460202250000001,
1.8571706872600589,
3.216713941337968
],
[
3.460202250000002,
4.766991291571181,
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],
[
3.4602022500000005,
1.6090415404179912,
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... | [
[
4.613603,
0,
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],
[
2.133091668542554e-15,
5.571512061780178,
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],
[
0,
0,
6.43342793
]
] | [
61,
61,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.571509 | 0 | 0 | 194 | 194 | [
"Ga",
"Pm"
] |
mp-867297 | mp-867297 | AcIn3 | # generated using pymatgen
data_AcIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21638858
_cell_length_b 7.21638858
_cell_length_c 5.25191800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000531
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AcIn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21638858
_cell_length_b 7.21638858
_cell_length_c 5.25191800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3129795000000015,
4.166383666308884,
3.861278806468769e-7
],
[
3.938938500000001,
2.083191833154442,
3.60819448306394
],
[
3.938938500000002,
5.316376386732463,
-1.9918454339801197
],
[
3.938938500000001,
1.8663982254617253,
1.729721626852518e-7
],
... | [
[
5.251918,
0,
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],
[
2.3926929138826043e-15,
6.249575499463325,
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],
[
0,
0,
7.21638858
]
] | [
89,
89,
49,
49,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.407486 | 0 | 0 | 194 | 194 | [
"Ac",
"In"
] |
mp-2152 | mp-2152 | YNi5 | # generated using pymatgen
data_YNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88228316
_cell_length_b 4.88228316
_cell_length_c 3.94235000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998859
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88228316
_cell_length_b 4.88228316
_cell_length_c 3.94235000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
0,
0,
0
],
[
5.395961409768296e-16,
1.40939391038762,
2.441141299330399
],
[
1.0791922819536595e-15,
2.8187878207752406,
-5.613392021001877e-7
],
[
1.9711750000000008,
2.1140908655814306,
-1.2205712110044014
],
[
1.9711750000000008,
2.1140908... | [
[
3.94235,
0,
2.413993154309284e-16
],
[
1.6187884229304892e-15,
4.228181731162861,
-2.441142422008803
],
[
0,
0,
4.88228316
]
] | [
39,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.318709 | 0 | 0 | 191 | 191 | [
"Y",
"Ni"
] |
mp-1224950 | mp-1224950 | FeCoSb4 | # generated using pymatgen
data_FeCoSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27083900
_cell_length_b 5.74183700
_cell_length_c 6.47423013
_cell_angle_alpha 89.86441176
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeCoSb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74183700
_cell_length_b 3.27083900
_cell_length_c 6.47423013
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.13558824
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.6354194999999998,
2.8709104612328793,
3.2439089759404864
],
[
1.6354195,
1.7484189218163584,
0.9352095567452475
],
[
1.6354194999999998,
3.9934020006494,
5.552608395135724
],
[
-2.8299966132769114e-16,
4.62173520601575,
2.3... | [
[
3.270839,
0,
2.002811255938165e-16
],
[
-3.515851306987497e-16,
5.741820922465759,
0.013587821880972689
],
[
0,
0,
6.47423013
]
] | [
26,
27,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.229693 | 0 | 0.030465 | 10 | 10 | [
"Co",
"Fe",
"Sb"
] |
mp-30354 | mp-30354 | ScAg4 | # generated using pymatgen
data_ScAg4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15791181
_cell_length_b 5.15791181
_cell_length_c 5.15791181
_cell_angle_alpha 99.17275776
_cell_angle_beta 99.17275776
_cell_angle_gamma 132.93563663
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScAg4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68775800
_cell_length_b 6.68775800
_cell_length_c 4.11873800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0,
0,
0
],
[
1.5099164159453733,
1.8890488920500672,
1.6906687495166617
],
[
2.6423329588041224,
0.9472104947570458,
4.248195956647843
],
[
3.02197771753349,
3.7817485404753333,
3.3764121668878753
],
[
4.154394260392238,
2.839910143182312,
... | [
[
3.776207117610357,
0,
1.6444642090464343
],
[
1.888103558727255,
4.728959035232379,
0.8222321044892833
],
[
0,
0,
5.157911810000001
]
] | [
21,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.198988 | 0 | 0 | 87 | 87 | [
"Sc",
"Ag"
] |
mp-1103213 | mp-1103213 | SbTeOs | # generated using pymatgen
data_SbTeOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59652800
_cell_length_b 6.69547500
_cell_length_c 6.77512454
_cell_angle_alpha 66.17392935
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SbTeOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69547500
_cell_length_b 6.59652800
_cell_length_c 6.77512454
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.82607065
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.675830797456,
0.8572720876463029,
5.624531008176209
],
[
2.3775667974560006,
5.2675874328536905,
1.833441153332086
],
[
0.9206972025440001,
5.2675874328536905,
-1.554121116667914
],
[
4.2189612025439995,
0.8572720876463029,
2.23696873817621
],
[
... | [
[
6.596528,
0,
4.039208450342946e-16
],
[
-3.7503948035037545e-16,
6.124859520499993,
-2.704714648491704
],
[
0,
0,
6.77512454
]
] | [
51,
51,
51,
51,
52,
52,
52,
52,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.226178 | 0.9809 | 0 | 14 | 14 | [
"Os",
"Sb",
"Te"
] |
mp-776655 | mp-776655 | Ti2O3 | # generated using pymatgen
data_Ti2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16780216
_cell_length_b 5.16780216
_cell_length_c 9.60760300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000207
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16780216
_cell_length_b 5.16780216
_cell_length_c 9.60760300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.583900999154803,
1.4918159996560303,
0.22531750555600133
],
[
2.583900999154803,
1.4918159996560303,
7.205702250000001
],
[
0,
0,
0
],
[
0,
0,
4.8038015
],
[
2.583900999154803,
1.4918159996560303,
4.578483994444001
],
[
4.008718... | [
[
5.167801998309605,
0,
1.4639191618383012e-15
],
[
-2.583900999154802,
4.475447998968091,
3.1643661869353895e-16
],
[
0,
0,
9.607603
]
] | [
22,
22,
22,
22,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.224468 | 0 | 0.078972 | 163 | 163 | [
"O",
"Ti"
] |
mp-12266 | mp-12266 | CaCuF4 | # generated using pymatgen
data_CaCuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49158971
_cell_length_b 6.49158971
_cell_length_c 6.49158971
_cell_angle_alpha 130.03412862
_cell_angle_beta 130.03412862
_cell_angle_gamma 73.35221045
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaCuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48342400
_cell_length_b 5.48342400
_cell_length_c 10.41283200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9184529415363643,
3.6388561882978596,
-0.2280775070087646
],
[
0.9728176471787879,
1.2129520627659531,
2.087837400997079
],
[
4.430815212993572,
2.4259041255319067,
3.0177173480195503
],
[
1.4060906700791553,
4.851808251063813,
3.017717347962922
],
... | [
[
4.970359837271992,
0,
-2.3159149079492147
],
[
-1.0790892485568409,
4.851808251063813,
-2.315914908062472
],
[
0,
0,
6.491589710000001
]
] | [
20,
20,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.041871 | 0.7949 | 0 | 140 | 140 | [
"Ca",
"Cu",
"F"
] |
mp-1187984 | mp-1187984 | Zr2FeTc | # generated using pymatgen
data_Zr2FeTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58646287
_cell_length_b 4.58646287
_cell_length_c 4.58646287
_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_Zr2FeTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48623799
_cell_length_b 6.48623799
_cell_length_c 6.48623799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.971993358934085,
2.808623438930224,
6.879694304999999
],
[
1.3239977863113621,
0.9362078129767425,
2.2932314350000014
],
[
2.647995572622723,
1.8724156259534834,
4.58646287
],
[
0,
0,
0
]
] | [
[
3.971993358934086,
0,
2.2932314349999996
],
[
1.3239977863113608,
3.744831251906965,
2.293231435
],
[
0,
0,
4.586462869999999
]
] | [
40,
40,
26,
43
] | [
1,
1,
1
] | -0.27891 | 0 | 0 | 225 | 225 | [
"Fe",
"Tc",
"Zr"
] |
mp-1215781 | mp-1215781 | Yb4Ge3Au5 | # generated using pymatgen
data_Yb4Ge3Au5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81275283
_cell_length_b 5.81275283
_cell_length_c 10.64944389
_cell_angle_alpha 84.57324879
_cell_angle_beta 84.57324879
_cell_angle_gamma 45.94761064
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Yb4Ge3Au5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.70341000
_cell_length_b 4.53755400
_cell_length_c 10.64944389
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.89585496
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-7.607802671591262e-16,
3.361447645169127,
6.985218412712165
],
[
2.26877699933256,
3.333169766561326,
1.5865063508422248
],
[
2.26877699933256,
1.1298907632729016,
9.469693564928562
],
[
-1.6251844910337928e-15,
1.1194994946278678,
4.113904671648795
]... | [
[
4.53755399866512,
0,
2.7784504902117564e-16
],
[
-2.2687769993325606,
5.323395822251596,
-0.5497302152936512
],
[
0,
0,
10.64944389
]
] | [
70,
70,
70,
70,
32,
32,
32,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.818826 | 0 | 0 | 8 | 8 | [
"Au",
"Ge",
"Yb"
] |
mp-30708 | mp-30708 | HfNi2 | # generated using pymatgen
data_HfNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88803119
_cell_length_b 4.88803119
_cell_length_c 4.88803119
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HfNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91272000
_cell_length_b 6.91272000
_cell_length_c 6.91272000
_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,
0,
0
],
[
4.23315918503068,
2.993295565577314,
7.332046785
],
[
4.233159185030681,
1.496647782788657,
4.8880311899999995
],
[
2.1165795925153406,
1.4966477827886575,
6.1100389875
],
[
2.1165795925153397,
1.4966477827886575,
3.666023392... | [
[
4.233159185030681,
0,
2.4440155949999998
],
[
1.4110530616768928,
3.9910607541030854,
2.4440155949999998
],
[
0,
0,
4.88803119
]
] | [
72,
72,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.483702 | 0 | 0.048076 | 227 | 227 | [
"Hf",
"Ni"
] |
mp-1104325 | mp-1104325 | Tb3Zn11 | # generated using pymatgen
data_Tb3Zn11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15608614
_cell_length_b 8.15608614
_cell_length_c 8.15608614
_cell_angle_alpha 148.43362802
_cell_angle_beta 114.73816546
_cell_angle_gamma 74.30559271
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tb3Zn11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43687600
_cell_length_b 8.79593600
_cell_length_c 13.00125400
_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
],
[
2.20250915202348,
5.141503127017312,
8.519942553319384
],
[
3.4077151405448483,
2.1437724876466246,
4.256059281135688
],
[
0.6703140161418488,
3.642637807331968,
5.784590521863623
],
[
3.049001879173279,
4.967989717702861,
5.... | [
[
4.269596260284631,
0,
1.2068207907278259
],
[
1.3406280322836974,
7.285275614663937,
3.4130949035352374
],
[
0,
0,
8.15608614019201
]
] | [
65,
65,
65,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.342429 | 0 | 0 | 71 | 71 | [
"Tb",
"Zn"
] |
mp-37657 | mp-37657 | Ca3SiO5 | # generated using pymatgen
data_Ca3SiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25092367
_cell_length_b 7.25092367
_cell_length_c 5.55778500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999696
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca3SiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25092367
_cell_length_b 7.25092367
_cell_length_c 5.55778500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.302166794360001,
5.3311188968763625,
1.9828445548633213
],
[
1.3021667943600017,
5.331118896876363,
-1.9828451205804185
],
[
4.081059294360002,
4.3827535022710515,
3.62546160245983
],
[
1.3021667943599997,
1.8967307892106227,
-1.0063675717348456e-7
]... | [
[
5.557785,
0,
3.403161805299586e-16
],
[
2.4041437003770213e-15,
6.279484291481674,
-3.625462168176927
],
[
0,
0,
7.25092367
]
] | [
20,
20,
20,
20,
20,
20,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.409888 | 2.9302 | 0.028829 | 186 | 186 | [
"Ca",
"Si",
"O"
] |
mvc-15363 | mvc-15363 | SnO2 | # generated using pymatgen
data_SnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76898512
_cell_length_b 7.76898512
_cell_length_c 7.76898512
_cell_angle_alpha 92.48049105
_cell_angle_beta 92.48049105
_cell_angle_gamma 155.98537026
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.74662000
_cell_length_b 10.74662000
_cell_length_c 3.23246600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4029405161576594,
6.214894184936933,
4.2401165908421
],
[
3.4496908777198634,
3.9515524862749305,
7.087625853849171
],
[
1.292923675462049,
3.647455389117477,
1.6900659647664906
],
[
2.3396740370242526,
1.384113690455475,
4.5375752277735595
],
[
... | [
[
3.161743034389908,
0,
0.6724711321839886
],
[
1.5808715187920046,
7.599007875392407,
0.3362355664316724
],
[
0,
0,
7.76898512
]
] | [
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.038891 | 1.7832 | 0.068591 | 87 | 87 | [
"O",
"Sn"
] |
mp-30772 | mp-30772 | NdMg12 | # generated using pymatgen
data_NdMg12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83321835
_cell_length_b 7.83321835
_cell_length_c 7.83321835
_cell_angle_alpha 98.47556369
_cell_angle_beta 98.47556369
_cell_angle_gamma 134.84771006
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdMg12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.22895000
_cell_length_b 10.22895000
_cell_length_c 6.01451600
_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
],
[
2.17484654745229,
1.567982747829599,
2.602347607168085
],
[
1.7965808541490675,
4.679681662996008,
3.5121400466645363
],
[
3.7570436132261835,
4.679681662996008,
6.6301166247929775
],
[
4.573393088551203,
2.5532782454359215,
... | [
[
5.553624468357807,
0,
2.3090383218660357
],
[
2.7768122334195793,
7.23295990843193,
1.1545191606173106
],
[
0,
0,
7.833218349999999
]
] | [
60,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.034305 | 0 | 0.019015 | 139 | 139 | [
"Mg",
"Nd"
] |
mp-1223371 | mp-1223371 | La2Al3GaPd4 | # generated using pymatgen
data_La2Al3GaPd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42576100
_cell_length_b 4.42576100
_cell_length_c 10.20785100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_La2Al3GaPd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42576100
_cell_length_b 4.42576100
_cell_length_c 10.20785100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.2128805,
0,
2.574613971369
],
[
-1.354998510610297e-16,
2.2128805,
7.633237028631
],
[
0,
0,
5.1039255
],
[
2.2128805,
0,
8.969924493528
],
[
-1.354998510610297e-16,
2.2128805,
1.2379265064720002
],
[
2.2128805,
2.2128805,
... | [
[
4.425761,
0,
2.709997021220594e-16
],
[
-2.709997021220594e-16,
4.425761,
2.709997021220594e-16
],
[
0,
0,
10.207851
]
] | [
57,
57,
13,
13,
13,
31,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.861744 | 0 | 0.002788 | 115 | 115 | [
"Al",
"Ga",
"La",
"Pd"
] |
mp-862984 | mp-862984 | PmB3 | # generated using pymatgen
data_PmB3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58106382
_cell_length_b 5.58106382
_cell_length_c 3.44150000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999790
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PmB3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58106382
_cell_length_b 5.58106382
_cell_length_c 3.44150000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
2.5811250000000006,
1.6111143835135182,
2.790531850949576
],
[
0.8603750000000009,
3.222228767027036,
-1.1810084994366354e-7
],
[
0.8603749999999999,
0.517617218020839,
0.8965392825412283
],
[
0.8603750000000014,
3.798108714498875,
2.7905317707920485
]... | [
[
3.4415,
0,
2.107310979632808e-16
],
[
1.8504786297332533e-15,
4.833343150540554,
-2.7905320871512753
],
[
0,
0,
5.581063820000001
]
] | [
61,
61,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.101534 | 0 | 0 | 194 | 194 | [
"Pm",
"B"
] |
mp-11649 | mp-11649 | Ca3SiO | # generated using pymatgen
data_Ca3SiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67787300
_cell_length_b 6.69644100
_cell_length_c 9.45696300
_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_Ca3SiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67787300
_cell_length_b 6.69644100
_cell_length_c 9.45696300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5389826115799998,
5.153460457662,
9.261988793829001
],
[
4.87791911158,
4.891201042338,
4.9234557061710005
],
[
1.79995388842,
1.805239957662,
0.19497420617100022
],
[
5.13889038842,
1.542980542338,
4.533507293829
],
[
1.5389826115799998,
5... | [
[
6.677873,
0,
4.0890178972812665e-16
],
[
-4.1003875181645506e-16,
6.696441,
4.1003875181645506e-16
],
[
0,
0,
9.456963
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
14,
14,
14,
14,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.598109 | 0.1866 | 0 | 62 | 62 | [
"Ca",
"Si",
"O"
] |
mp-9510 | mp-9510 | Tl2PAuS4 | # generated using pymatgen
data_Tl2PAuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84239400
_cell_length_b 6.62565400
_cell_length_c 9.55245375
_cell_angle_alpha 87.72929417
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tl2PAuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62565400
_cell_length_b 6.84239400
_cell_length_c 9.55245375
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.27070583
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.2275415469785065,
1.7105985,
5.018969758968542
],
[
1.3929098774406734,
5.1317955,
4.270969487390134
],
[
3.6393945570317117,
5.1317955,
7.974263654460791
],
[
2.9810568673874682,
1.7105984999999997,
1.3156755918978849
],
[
4.767651888781228,
... | [
[
6.62045142441918,
0,
-0.26251450364132506
],
[
-4.189757955302527e-16,
6.842394,
4.189757955302527e-16
],
[
0,
0,
9.55245375
]
] | [
81,
81,
81,
81,
15,
15,
79,
79,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.606996 | 1.2994 | 0 | 11 | 11 | [
"Au",
"P",
"S",
"Tl"
] |
mp-961706 | mp-961706 | TiSiPt | # generated using pymatgen
data_TiSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17159201
_cell_length_b 4.17159201
_cell_length_c 4.17159201
_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_TiSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89952200
_cell_length_b 5.89952200
_cell_length_c 5.89952200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.408469769922793,
1.7030453065952098,
4.171592010000001
],
[
0,
0,
0
],
[
1.2042348849613962,
0.8515226532976051,
2.085796005000001
]
] | [
[
3.612704654884188,
0,
2.0857960050000006
],
[
1.2042348849613962,
3.4060906131904205,
2.0857960050000006
],
[
0,
0,
4.17159201
]
] | [
22,
14,
78
] | [
1,
1,
1
] | -0.923329 | 0.9701 | 0.060328 | 216 | 216 | [
"Ti",
"Si",
"Pt"
] |
mp-1215936 | mp-1215936 | Zr3Ti(PbO3)4 | # generated using pymatgen
data_Zr3Ti(PbO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.72818800
_cell_length_b 4.25015100
_cell_length_c 5.93701362
_cell_angle_alpha 88.81458940
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Zr3Ti(PbO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25015100
_cell_length_b 11.72818800
_cell_length_c 5.93701362
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.18541060
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.052725596596525,
3.1293177750617387,
8.84698269498
],
[
4.115395150808445,
0.17338305309674976,
5.864094
],
[
4.052725596596525,
3.129317775061738,
2.8812053050200004
],
[
4.018039174714057,
0.18354504511666198,
11.728188
],
[
1.700901285727811... | [
[
4.250151,
0,
2.602466909021461e-16
],
[
-0.1228239996424021,
5.935743002285169,
3.6353723631136203e-16
],
[
0,
0,
11.728188
]
] | [
40,
40,
40,
22,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.811972 | 3.219 | 0.027526 | 6 | 6 | [
"O",
"Pb",
"Ti",
"Zr"
] |
mp-1238893 | mp-1238893 | TiCrAgS4 | # generated using pymatgen
data_TiCrAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26150596
_cell_length_b 7.26150596
_cell_length_c 7.26150596
_cell_angle_alpha 119.81944709
_cell_angle_beta 119.09605372
_cell_angle_gamma 90.94292120
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_TiCrAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28131400
_cell_length_b 7.36049400
_cell_length_c 10.18447200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.01576786174431408,
4.303218116768471,
3.657964611212161
],
[
-3.041889976810322,
4.645178095210511,
1.6188357050863764
],
[
-3.0735655297858004,
4.474198105989491,
5.374050855943769
],
[
2.0851367660600846,
1.4913993686631637,
3.593251333783872
],
... | [
[
6.300058771864248,
0,
-3.6109179268283063
],
[
-4.13845814965784,
5.965597474652655,
-0.11949778685820572
],
[
0,
0,
7.26150596
]
] | [
22,
22,
24,
24,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.106745 | 0.1827 | 0.003239 | 24 | 24 | [
"Ag",
"Cr",
"S",
"Ti"
] |
mp-752468 | mp-752468 | LiMn3O5F | # generated using pymatgen
data_LiMn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09242128
_cell_length_b 5.48022604
_cell_length_c 4.95328696
_cell_angle_alpha 115.24364780
_cell_angle_beta 62.80848256
_cell_angle_gamma 118.91200810
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiMn3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95328696
_cell_length_b 5.09242128
_cell_length_c 5.48022604
_cell_angle_alpha 61.08799190
_cell_angle_beta 64.75635220
_cell_angle_gamma 62.80848256
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.07798574509605201,
0.9614934391807075,
1.568928593030323
],
[
2.625903220869171,
2.8495892628951776,
1.3467854590802892
],
[
0.12424161458062338,
2.6176116361223323,
-1.458837930157451
],
[
2.5653932462088873,
1.2319516711901526,
4.434926026389536
]... | [
[
4.953278278741098,
0,
-0.00927369708715115
],
[
-2.331395221506993,
3.8932218976729907,
-2.310881664995142
],
[
0,
0,
5.383388300644277
]
] | [
3,
25,
25,
25,
8,
8,
8,
8,
8,
9
] | [
1,
1,
1
] | -2.103063 | 0 | 0.078835 | 1 | 1 | [
"F",
"Li",
"Mn",
"O"
] |
mp-2824 | mp-2824 | AlPd2 | # generated using pymatgen
data_AlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12153900
_cell_length_b 5.48030200
_cell_length_c 7.85104800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12153900
_cell_length_b 5.48030200
_cell_length_c 7.85104800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
3.0911542499999998,
4.401975857271999,
7.02896476392
],
[
1.03038475,
1.078326142728,
0.8220832360800001
],
[
3.09115425,
1.661824857272,
4.7476072360799995
],
[
1.0303847499999998,
3.818477142728,
3.10344076392
],
[
3.09115425,
2.51678485108... | [
[
4.121539,
0,
2.5237147719554917e-16
],
[
-3.355717151330419e-16,
5.480302,
3.355717151330419e-16
],
[
0,
0,
7.851048
]
] | [
13,
13,
13,
13,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.831161 | 0 | 0 | 62 | 62 | [
"Al",
"Pd"
] |
mp-20050 | mp-20050 | InP3 | # generated using pymatgen
data_InP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50761397
_cell_length_b 5.50761397
_cell_length_c 5.50761300
_cell_angle_alpha 86.14094129
_cell_angle_beta 86.14094129
_cell_angle_gamma 86.14093882
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | # generated using pymatgen
data_InP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52226976
_cell_length_b 7.52226976
_cell_length_c 10.16123268
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.23885768306195,
3.9794817822838273,
4.534423192741145
],
[
1.6027825004231828,
1.5047081639197748,
1.7145407291873707
],
[
1.3717021857707867,
4.15330318262875,
1.4673476305848459
],
[
1.17922853727941,
1.1070714876803367,
4.320695545205022
],
[
... | [
[
5.4951261446101585,
0,
0.3706754609642583
],
[
0.3465140388749748,
5.4841899462036015,
0.37067546096425835
],
[
0,
0,
5.507613
]
] | [
49,
49,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.050135 | 0 | 0.052762 | 166 | 166 | [
"In",
"P"
] |
mp-9172 | mp-9172 | Li4TiO4 | # generated using pymatgen
data_Li4TiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47659759
_cell_length_b 5.47659759
_cell_length_c 6.20379800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 93.77648521
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li4TiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48567200
_cell_length_b 7.99607400
_cell_length_c 6.20379800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5705775864831844,
4.592861018217629,
3.353448854405805e-16
],
[
4.545307262475307,
0.8718445988530776,
3.1018990000000004
],
[
4.545307262475307,
0.8718445988530776,
3.353448854405805e-16
],
[
0.5705775864831844,
4.592861018217629,
3.1018990000000004
... | [
[
5.476597589999999,
0,
3.353448854405804e-16
],
[
-0.36071274104150874,
5.464705617070706,
3.3534488544058044e-16
],
[
0,
0,
6.203798
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.707545 | 4.5494 | 0 | 63 | 63 | [
"Li",
"Ti",
"O"
] |
mp-1205788 | mp-1205788 | HoMgTl | # generated using pymatgen
data_HoMgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51998384
_cell_length_b 7.51998384
_cell_length_c 4.68555400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999863
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoMgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51998384
_cell_length_b 7.51998384
_cell_length_c 4.68555400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0676991774678939e-15,
2.7887684966111297,
1.610096153316287
],
[
4.685554000000002,
6.512497131393658,
0.5397993242824947
],
[
1.4256550894426373e-15,
3.7237286347825287,
5.3700880509604465
],
[
2.3427770000000017,
4.922321169329875,
2.841903295220168
... | [
[
4.685554,
0,
2.8690743541660383e-16
],
[
2.493354266910531e-15,
6.512497131393658,
-3.759992075720386
],
[
0,
0,
7.51998384
]
] | [
67,
67,
67,
12,
12,
12,
81,
81,
81
] | [
1,
1,
1
] | -0.31185 | 0 | 0 | 189 | 189 | [
"Ho",
"Mg",
"Tl"
] |
mp-1205336 | mp-1205336 | BaMnO3 | # generated using pymatgen
data_BaMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93206800
_cell_length_b 5.80473285
_cell_length_c 10.05227633
_cell_angle_alpha 90.00022694
_cell_angle_beta 89.99999430
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80394656
_cell_length_b 5.80394656
_cell_length_c 4.93206800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.320807810399993,
0.0000174141985498634,
3.3507589079966285
],
[
1.320802878333137,
2.902383839175783,
8.376811860464404
],
[
3.786851674537124,
2.9023490107786833,
1.6754520382633493
],
[
3.786841810402268,
5.8047154357559165,
6.701494938454304
],
... | [
[
4.932067999999974,
0,
4.906607062427152e-7
],
[
2.2874591245699654e-12,
5.804732849954466,
-0.000022991677294213014
],
[
0,
0,
10.05227633
]
] | [
56,
56,
56,
56,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.482319 | 1.8948 | 0 | 186 | 186 | [
"Ba",
"Mn",
"O"
] |
mp-1224090 | mp-1224090 | HoAlCo | # generated using pymatgen
data_HoAlCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31672254
_cell_length_b 5.31673846
_cell_length_c 8.38055700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.90670872
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoAlCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38942855
_cell_length_b 9.16649075
_cell_length_c 8.38055700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.04974222385394678,
3.096715506489396,
4.583737270593001
],
[
2.7144018694060765,
1.5300598477371974,
3.55603794624
],
[
2.7144018694060765,
1.5300598477371974,
0.6342405537600004
],
[
0.04974222385394678,
3.096715506489396,
7.987098229407
],
[
... | [
[
5.31673846,
0,
3.255563368471314e-16
],
[
-2.5851663110177876,
4.645907200076508,
3.255553620282793e-16
],
[
0,
0,
8.380557
]
] | [
67,
67,
67,
67,
13,
13,
13,
13,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.3854 | 0 | 0.046237 | 38 | 38 | [
"Al",
"Co",
"Ho"
] |
mp-1217311 | mp-1217311 | ThUS2 | # generated using pymatgen
data_ThUS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07396962
_cell_length_b 7.07396962
_cell_length_c 7.07396993
_cell_angle_alpha 31.84460705
_cell_angle_beta 31.84460705
_cell_angle_gamma 31.84460074
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_ThUS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88125442
_cell_length_b 3.88125442
_cell_length_c 20.12900937
_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
],
[
2.723323862983688,
1.6576796343468378,
4.6017437655479885
],
[
1.3380833934861311,
0.8144876268992439,
2.3835228485597595
],
[
4.108564332481245,
2.5008716417944314,
6.819964682536215
]
] | [
[
3.732348829671876,
0,
1.0647588005479882
],
[
1.714298896295499,
3.315359268693675,
1.0647588005479882
],
[
0,
0,
7.07396993
]
] | [
90,
92,
16,
16
] | [
1,
1,
1
] | -1.848045 | 0 | 0.01169 | 166 | 166 | [
"S",
"Th",
"U"
] |
mp-1018063 | mp-1018063 | ErH3 | # generated using pymatgen
data_ErH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60094128
_cell_length_b 3.60094128
_cell_length_c 3.60094128
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er... | # generated using pymatgen
data_ErH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09250000
_cell_length_b 5.09250000
_cell_length_c 5.09250000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er... | [
[
0,
0,
0
],
[
1.0395022086720178,
0.7350390608103777,
1.8004706400000006
],
[
3.1185066260160528,
2.205117182431132,
5.401411919999998
],
[
2.079004417344035,
1.4700781216207548,
3.600941279999999
]
] | [
[
3.118506626016053,
0,
1.8004706399999995
],
[
1.0395022086720171,
2.9401562432415096,
1.8004706399999992
],
[
0,
0,
3.6009412799999994
]
] | [
68,
1,
1,
1
] | [
1,
1,
1
] | -0.657755 | 0 | 0.077274 | 225 | 225 | [
"Er",
"H"
] |
mp-1106048 | mp-1106048 | Ce(BRh)4 | # generated using pymatgen
data_Ce(BRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35170600
_cell_length_b 5.35170600
_cell_length_c 7.50748400
_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_Ce(BRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35170600
_cell_length_b 5.35170600
_cell_length_c 7.50748400
_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
],
[
2.675853,
2.675853,
3.7537420000000004
],
[
4.456215738432,
2.675853,
1.1351691182200006
],
[
0.8954902615679999,
2.675853,
1.1351691182200003
],
[
-1.0901577644709827e-16,
1.7803627384320002,
4.88891111822
],
[
-2.18... | [
[
5.351706,
0,
3.2769748114388425e-16
],
[
-3.2769748114388425e-16,
5.351706,
3.2769748114388425e-16
],
[
0,
0,
7.507484
]
] | [
58,
58,
5,
5,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.555308 | 0 | 0.023992 | 137 | 137 | [
"B",
"Ce",
"Rh"
] |
mp-9983 | mp-9983 | Ta2Se3 | # generated using pymatgen
data_Ta2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42736400
_cell_length_b 6.62862800
_cell_length_c 9.31089172
_cell_angle_alpha 75.60440663
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ta2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62862800
_cell_length_b 3.42736400
_cell_length_c 9.31089172
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.39559337
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5705229999999997,
0.7297866130267013,
5.724567993796
],
[
0.8568409999999996,
5.690717614542922,
1.9383447742314366
],
[
2.5705229999999997,
2.066137521944587,
-0.5228758573056272
],
[
0.8568409999999997,
4.3543667056250355,
8.185788625333062
],
[
... | [
[
3.427364,
0,
2.0986551760564345e-16
],
[
-3.931424975602594e-16,
6.420504227569623,
-1.6479789519725656
],
[
0,
0,
9.31089172
]
] | [
73,
73,
73,
73,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.014643 | 0 | 0.012498 | 11 | 11 | [
"Ta",
"Se"
] |
mp-1095109 | mp-1095109 | Ba2BiIrO6 | # generated using pymatgen
data_Ba2BiIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07830403
_cell_length_b 6.07830403
_cell_length_c 6.07830403
_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_Ba2BiIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59602000
_cell_length_b 8.59602000
_cell_length_c 8.59602000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.754655233968444,
1.2407286145835554,
3.039152015
],
[
5.263965701905331,
3.7221858437506627,
9.117456044999997
],
[
0,
0,
0
],
[
3.5093104679368876,
2.4814572291671086,
6.078304029999998
],
[
5.138121828525115,
3.6332007875127315,
6.078... | [
[
5.26396570190533,
0,
3.0391520149999987
],
[
1.7546552339684447,
4.962914458334217,
3.0391520149999987
],
[
0,
0,
6.078304029999999
]
] | [
56,
56,
83,
77,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.121005 | 0 | 0.017216 | 225 | 225 | [
"Ba",
"Bi",
"Ir",
"O"
] |
mp-4519 | mp-4519 | KPrO2 | # generated using pymatgen
data_KPrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67394131
_cell_length_b 6.67394131
_cell_length_c 6.67394186
_cell_angle_alpha 32.00269389
_cell_angle_beta 32.00269389
_cell_angle_gamma 32.00268757
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KPrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67947643
_cell_length_b 3.67947643
_cell_length_c 18.98045869
_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
],
[
2.5799707059419252,
1.5712705924297286,
4.351255858011675
],
[
3.969181732263414,
2.4173369556294397,
6.180873479445441
],
[
1.1907596796204363,
0.7252042292300169,
2.5216382365779095
]
] | [
[
3.536916173946028,
0,
1.0142849280116748
],
[
1.6230252379378227,
3.1425411848594575,
1.0142849280116748
],
[
0,
0,
6.67394186
]
] | [
19,
59,
8,
8
] | [
1,
1,
1
] | -2.922565 | 3.7022 | 0 | 166 | 166 | [
"K",
"Pr",
"O"
] |
mp-1027537 | mp-1027537 | Mo3W(SeS3)2 | # generated using pymatgen
data_Mo3W(SeS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22390557
_cell_length_b 3.22390557
_cell_length_c 36.41592000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999120
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Mo3W(SeS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22390557
_cell_length_b 3.22390557
_cell_length_c 36.41592000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.6119529994089843,
0.9306613330776848,
32.99606453688
],
[
1.6119529994089843,
0.9306613330776848,
19.313146756080002
],
[
-4.529362066215193e-17,
1.8613226661553703,
26.153695248480002
],
[
-4.529362066215193e-17,
1.8613226661553703,
12.47157861792
]... | [
[
3.2239059988179677,
0,
9.132582419331929e-16
],
[
-1.611952999408984,
2.791983999233055,
1.9740728185269115e-16
],
[
0,
0,
36.41592
]
] | [
42,
42,
42,
74,
34,
34,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.125079 | 0.8295 | 0.033688 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-1221046 | mp-1221046 | NaPuF4 | # generated using pymatgen
data_NaPuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20969400
_cell_length_b 7.21228911
_cell_length_c 7.23916581
_cell_angle_alpha 95.95197256
_cell_angle_beta 115.17341239
_cell_angle_gamma 115.41074540
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaPuF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20969400
_cell_length_b 7.21228911
_cell_length_c 7.23916581
_cell_angle_alpha 95.95197256
_cell_angle_beta 115.17341239
_cell_angle_gamma 115.41074540
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.986941278709168,
0.850667870143292,
1.336435180637592
],
[
-0.6767750917595917,
4.012089786528093,
5.66369404311675
],
[
-2.1426269018176813,
5.360506125149465,
2.714005388319921
],
[
1.8532988543247684,
6.0622381634185825,
3.8546565332031375
],
[
... | [
[
5.6199254200578075,
0,
-2.6413515189432983
],
[
-3.7711048148611974,
6.1021769113030615,
-0.7478767443336691
],
[
0,
0,
7.23916581
]
] | [
11,
11,
11,
94,
94,
94,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.644677 | 0 | 0 | 1 | 1 | [
"F",
"Na",
"Pu"
] |
mp-1072619 | mp-1072619 | PrAg2 | # generated using pymatgen
data_PrAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00265965
_cell_length_b 6.00265965
_cell_length_c 6.00265965
_cell_angle_alpha 132.40386126
_cell_angle_beta 104.66548373
_cell_angle_gamma 94.15602070
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84432000
_cell_length_b 7.33614801
_cell_length_c 8.17564601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
2.6142888013253565,
1.578929651328544,
6.077392142019113
],
[
3.7951640277281986,
3.8812639757244587,
3.399745233554121
],
[
5.1058516257543864,
3.879997210802982,
6.430407067573781
],
[
1.3036012032991688,
1.58019641625002,
3.0467303079994537
],
[
... | [
[
4.432423291050293,
0,
1.9547531989149134
],
[
1.977029538003262,
5.460193627053003,
1.5197245259225427
],
[
0,
0,
6.002659650735779
]
] | [
59,
59,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.277499 | 0 | 0 | 74 | 74 | [
"Ag",
"Pr"
] |
mp-754663 | mp-754663 | Na2Be2O3 | # generated using pymatgen
data_Na2Be2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31240800
_cell_length_b 4.94313900
_cell_length_c 5.36061396
_cell_angle_alpha 66.92409557
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2Be2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94313900
_cell_length_b 5.31240800
_cell_length_c 5.36061396
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.07590443
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.6849006832249462,
1.9737508186879997,
-1.1839907334825386
],
[
3.6849006832249462,
0.6824531813120001,
1.4963162465174618
],
[
0.8627200303263982,
4.629954818688,
1.9268331282578812
],
[
0.8627200303263983,
3.338657181312,
4.607140108257881
],
[
... | [
[
4.547620713551345,
0,
-1.9374645852246584
],
[
-3.252911726482396e-16,
5.312408,
3.252911726482396e-16
],
[
0,
0,
5.36061396
]
] | [
11,
11,
11,
11,
4,
4,
4,
4,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.410075 | 4.2672 | 0.035103 | 14 | 14 | [
"Be",
"Na",
"O"
] |
mp-552098 | mp-552098 | Bi2SeO2 | # generated using pymatgen
data_Bi2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79346002
_cell_length_b 6.79346002
_cell_length_c 6.79346002
_cell_angle_alpha 146.39127727
_cell_angle_beta 146.39127727
_cell_angle_gamma 48.26594905
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Bi2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92804200
_cell_length_b 3.92804200
_cell_length_c 12.39941000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2057326319957886,
1.3212074499029842,
3.992480775102527
],
[
2.2116153373937095,
2.423425046768144,
0.5297486932374439
],
[
0,
0,
0
],
[
0.6828585964527184,
2.8084743725033467,
2.2611147340836717
],
[
2.734489372936779,
0.936158124167782,
... | [
[
3.7603047611788094,
0,
-1.1356152756573874
],
[
-0.34295679178931193,
3.7446324966711293,
-1.1356152760026423
],
[
0,
0,
6.79346002
]
] | [
83,
83,
34,
8,
8
] | [
1,
1,
1
] | -1.350789 | 0.3987 | 0 | 139 | 139 | [
"Bi",
"Se",
"O"
] |
mp-20836 | mp-20836 | Nd(NiAs)2 | # generated using pymatgen
data_Nd(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20887100
_cell_length_b 4.20887100
_cell_length_c 9.47665800
_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_Nd(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20887100
_cell_length_b 4.20887100
_cell_length_c 9.47665800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1044355,
0,
7.135430687784
],
[
-1.28859509954353e-16,
2.1044355,
2.341227312216
],
[
2.1044355,
2.1044355,
2.57719019908706e-16
],
[
0,
0,
0
],
[
2.1044355,
0,
3.604522683564
],
[
-1.28859509954353e-16,
2.1044355,
5.872... | [
[
4.208871,
0,
2.57719019908706e-16
],
[
-2.57719019908706e-16,
4.208871,
2.57719019908706e-16
],
[
0,
0,
9.476658
]
] | [
60,
60,
28,
28,
28,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.82616 | 0 | 0 | 129 | 129 | [
"As",
"Nd",
"Ni"
] |
mp-768422 | mp-768422 | TmHO2 | # generated using pymatgen
data_TmHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43437500
_cell_length_b 5.88720900
_cell_length_c 5.89341347
_cell_angle_alpha 71.50645373
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TmHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88720900
_cell_length_b 5.43437500
_cell_length_c 5.89341347
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.49354627
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8024311062499994,
4.274562796583697,
0.06495650480104175
],
[
5.3491313937500005,
4.274562796583697,
3.0116632398010412
],
[
0.0852436062499998,
1.3086271395638045,
1.0143402734454179
],
[
2.631943893750001,
1.3086271395638045,
3.9610470084454183
],
... | [
[
5.434375,
0,
3.327594974558199e-16
],
[
-3.418717842167377e-16,
5.583189936147502,
-1.8674099567535407
],
[
0,
0,
5.89341347
]
] | [
69,
69,
69,
69,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.028072 | 4.8234 | 0.010502 | 14 | 14 | [
"H",
"O",
"Tm"
] |
mp-1114696 | mp-1114696 | KRb2RuF6 | # generated using pymatgen
data_KRb2RuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44550458
_cell_length_b 6.44550458
_cell_length_c 6.44550458
_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_KRb2RuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11531999
_cell_length_b 9.11531999
_cell_length_c 9.11531999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.721313804325966,
2.6313662259619988,
6.44550458
],
[
5.581970706488949,
3.947049338942998,
9.668256869999999
],
[
1.860656902162983,
1.3156831129809994,
3.22275229
],
[
0,
0,
0
],
[
1.654912904549409,
1.170200137080013,
6.44550458
],
... | [
[
5.581970706488949,
0,
3.2227522899999994
],
[
1.8606569021629826,
5.2627324519239975,
3.2227522900000003
],
[
0,
0,
6.445504579999999
]
] | [
19,
37,
37,
44,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.61345 | 0 | 0 | 225 | 225 | [
"F",
"K",
"Rb",
"Ru"
] |
mp-1079364 | mp-1079364 | Cs2TcF6 | # generated using pymatgen
data_Cs2TcF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36123019
_cell_length_b 6.36123019
_cell_length_c 5.15748600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000199
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs2TcF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36123019
_cell_length_b 6.36123019
_cell_length_c 5.15748600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5398705950200011,
1.8363289444637403,
3.1806151587794744
],
[
3.617615404980001,
3.6726578889274792,
1.2755894743511667e-7
],
[
0,
0,
0
],
[
1.0924328970900015,
4.685900128587903,
1.7549872374096511
],
[
1.092432897090001,
1.646173409606631... | [
[
5.157486,
0,
3.1580493607736427e-16
],
[
2.1091534553122313e-15,
5.508986833391218,
-3.1806149036615787
],
[
0,
0,
6.361230190000001
]
] | [
55,
55,
43,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.857665 | 1.8152 | 0 | 164 | 164 | [
"Cs",
"F",
"Tc"
] |
mp-2065 | mp-2065 | MnS | # generated using pymatgen
data_MnS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63448921
_cell_length_b 6.24233396
_cell_length_c 3.63448942
_cell_angle_alpha 106.92479179
_cell_angle_beta 60.00000504
_cell_angle_gamma 106.92477984
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MnS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12382435
_cell_length_b 5.12382435
_cell_length_c 5.12382435
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnS... | [
[
0,
0,
0
],
[
2.5273123987124766,
1.5493021387759178,
4.179226847123944
],
[
1.2636476676605364,
0.7746479707836813,
2.0896352187228637
],
[
3.790977129764417,
2.323956306768154,
6.268818475525025
]
] | [
[
3.4770709042323533,
0,
1.0580594239206174
],
[
1.5775538931925996,
3.0986042775518357,
1.0580594683899638
],
[
0,
0,
6.242334801937308
]
] | [
25,
25,
16,
16
] | [
1,
1,
1
] | -0.735255 | 0 | 0 | 225 | 225 | [
"Mn",
"S"
] |
mp-12537 | mp-12537 | Ti2GaC | # generated using pymatgen
data_Ti2GaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07994062
_cell_length_b 3.07994062
_cell_length_c 13.45333900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001335
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2GaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07994062
_cell_length_b 3.07994062
_cell_length_c 13.45333900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.539969999256804,
0.889102332825079,
12.31034331856
],
[
-1.1501888330106055e-15,
1.778204665650158,
5.5836738185599994
],
[
-1.1501888330106055e-15,
1.778204665650158,
1.1429956814399993
],
[
1.539969999256804,
0.889102332825079,
7.869665181439999
],... | [
[
3.0799399985136087,
0,
8.724759932000355e-16
],
[
-1.539969999256806,
2.6673069984752367,
1.8859197109234572e-16
],
[
0,
0,
13.453339
]
] | [
22,
22,
22,
22,
31,
31,
6,
6
] | [
1,
1,
1
] | -0.759089 | 0 | 0 | 194 | 194 | [
"Ti",
"Ga",
"C"
] |
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