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-22544 | mp-22544 | UV2O6 | # generated using pymatgen
data_UV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12746976
_cell_length_b 5.12746976
_cell_length_c 4.70376500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999690
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UV2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12746976
_cell_length_b 5.12746976
_cell_length_c 4.70376500
_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
],
[
2.3518825000000003,
1.4801730693359674,
2.5637347999149322
],
[
2.351882500000001,
2.960346138671933,
-1.6017013628609872e-7
],
[
1.2338069670300011,
2.9466885817611703,
-1.7012715521852715
],
[
1.2338069670300007,
1.493830626246... | [
[
4.703765,
0,
2.8802253755956746e-16
],
[
1.7000832846762933e-15,
4.4405192080079,
-2.563735120255205
],
[
0,
0,
5.12746976
]
] | [
92,
23,
23,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.011178 | 0 | 0.002316 | 162 | 162 | [
"O",
"U",
"V"
] |
mp-25417 | mp-25417 | LiTiO2 | # generated using pymatgen
data_LiTiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28708044
_cell_length_b 5.28708044
_cell_length_c 5.28708034
_cell_angle_alpha 32.02027334
_cell_angle_beta 32.02027334
_cell_angle_gamma 32.02027346
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiTiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91643198
_cell_length_b 2.91643198
_cell_length_c 15.03536653
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.044782960811549,
1.2454025269863118,
3.447913642227916
],
[
0,
0,
0
],
[
1.0387906397514834,
0.6326893917595863,
1.6668043198710254
],
[
3.0507752818716156,
1.858115662213038,
5.229022964584803
]
] | [
[
2.8033120976194517,
0,
0.8043734722279147
],
[
1.286253824003647,
2.490805053972624,
0.8043734722279147
],
[
0,
0,
5.28708034
]
] | [
3,
22,
8,
8
] | [
1,
1,
1
] | -2.957393 | 0 | 0.021929 | 166 | 166 | [
"Li",
"Ti",
"O"
] |
mp-27436 | mp-27436 | PaCl5 | # generated using pymatgen
data_PaCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44655003
_cell_length_b 7.44655003
_cell_length_c 8.47692126
_cell_angle_alpha 81.38941640
_cell_angle_beta 81.38941640
_cell_angle_gamma 109.73871594
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PaCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57012600
_cell_length_b 12.18020401
_cell_length_c 8.47692126
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.08067036
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.671087323368997,
0.4698114500955972,
5.242808496791683
],
[
-2.020893070200782,
6.374960397796203,
1.004347866791683
],
[
6.160952751394702,
0.8640703085341656,
2.5743433843950334
],
[
6.11662244957925,
0.7988190985082122,
-0.5656476508116669
],
[
... | [
[
7.3626180449599605,
0,
-1.1148824482083166
],
[
-2.7124237917917453,
6.8447718478918,
-1.1148824482083166
],
[
0,
0,
8.47692126
]
] | [
91,
91,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.345595 | 2.4206 | 0 | 15 | 15 | [
"Cl",
"Pa"
] |
mp-569 | mp-569 | NdCo5 | # generated using pymatgen
data_NdCo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01739206
_cell_length_b 5.01739206
_cell_length_c 3.94166900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000077
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdCo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01739206
_cell_length_b 5.01739206
_cell_length_c 3.94166900
_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
],
[
3.941669000000001,
2.896792633994588,
3.893009873791383e-8
],
[
5.545284802896915e-16,
1.4483963169972938,
2.5086960494650494
],
[
1.9708345000000005,
2.1725944754959405,
1.254348044197574
],
[
1.970834500000001,
2.17259447549594... | [
[
3.941669,
0,
2.413576162074174e-16
],
[
1.6635854408690746e-15,
4.345188950991882,
-2.5086959716048525
],
[
0,
0,
5.01739206
]
] | [
60,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.034989 | 0 | 0.019586 | 191 | 191 | [
"Nd",
"Co"
] |
mp-1029699 | mp-1029699 | Cs2CN2 | # generated using pymatgen
data_Cs2CN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86694000
_cell_length_b 6.08435265
_cell_length_c 12.98505597
_cell_angle_alpha 82.94804199
_cell_angle_beta 84.61588321
_cell_angle_gamma 73.02390306
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs2CN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86694000
_cell_length_b 6.08435265
_cell_length_c 12.98505597
_cell_angle_alpha 82.94804199
_cell_angle_beta 84.61588321
_cell_angle_gamma 73.02390306
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.5026541516500185,
1.8903165504128623,
6.126062508992553
],
[
2.0523377242403216,
3.899657599423919,
8.156474240223648
],
[
4.650441729617444,
5.764625643008796,
4.2463455289805605
],
[
2.904550146272896,
0.025348506827985427,
10.03619122023564
],
[... | [
[
5.841055145911222,
0,
0.5505086248407289
],
[
1.7139367299791184,
5.789974149836781,
0.7469721543754723
],
[
0,
0,
12.98505597
]
] | [
55,
55,
55,
55,
55,
55,
6,
6,
6,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.577988 | 2.2801 | 0 | 2 | 2 | [
"Cs",
"C",
"N"
] |
mp-1518644 | mp-1518644 | KSrHfBiO6 | # generated using pymatgen
data_KSrHfBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91686235
_cell_length_b 5.91686235
_cell_length_c 5.91686235
_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_KSrHfBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36770698
_cell_length_b 8.36770698
_cell_length_c 8.36770698
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.124153105795692,
3.6233234089462414,
8.875293525
],
[
1.7080510352652303,
1.207774469648747,
2.958431175
],
[
3.416102070530462,
2.415548939297494,
5.916862349999999
],
[
0,
0,
0
],
[
2.5718695951864974,
3.6094739557247384,
4.4546088093... | [
[
5.124153105795693,
0,
2.9584311749999994
],
[
1.7080510352652294,
4.831097878594989,
2.958431175
],
[
0,
0,
5.916862349999999
]
] | [
19,
38,
72,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.647037 | 1.1399 | 0.047828 | 216 | 216 | [
"Bi",
"Hf",
"K",
"O",
"Sr"
] |
mp-982739 | mp-982739 | TmHfCo2 | # generated using pymatgen
data_TmHfCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54963251
_cell_length_b 4.54963251
_cell_length_c 4.54963251
_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_TmHfCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43415200
_cell_length_b 6.43415200
_cell_length_c 6.43415200
_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
],
[
2.6267315543623733,
1.8573796944463157,
4.54963251
],
[
1.3133657771811864,
0.9286898472231574,
2.274816255
],
[
3.9400973315435595,
2.7860695416694727,
6.824448765
]
] | [
[
3.94009733154356,
0,
2.2748162549999997
],
[
1.313365777181186,
3.7147593888926296,
2.2748162549999997
],
[
0,
0,
4.54963251
]
] | [
69,
72,
27,
27
] | [
1,
1,
1
] | -0.298862 | 0 | 0.01905 | 225 | 225 | [
"Tm",
"Hf",
"Co"
] |
mp-1227488 | mp-1227488 | Ca(BiAu3)2 | # generated using pymatgen
data_Ca(BiAu3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70269411
_cell_length_b 5.70269411
_cell_length_c 14.07125400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000127
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ca(BiAu3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70269411
_cell_length_b 5.70269411
_cell_length_c 14.07125400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
5.857075049975999
],
[
-2.283458385359662e-15,
3.292452000581943,
1.2172197560160012
],
[
-2.283458385359662e-15,
3.292452000581943,
4.704174995994001
],
[
2.851347000265417,
1.6462260002909708,
13.98366044385
],
[
0,
0,
9.445835812... | [
[
5.702694000530836,
0,
1.615441734069561e-15
],
[
-2.8513470002654224,
4.938678000872914,
3.4918930441639827e-16
],
[
0,
0,
14.071254
]
] | [
20,
20,
83,
83,
83,
83,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.295008 | 0 | 0 | 156 | 156 | [
"Au",
"Bi",
"Ca"
] |
mp-1188258 | mp-1188258 | Tb3Ge3Ru2 | # generated using pymatgen
data_Tb3Ge3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86852588
_cell_length_b 5.86852588
_cell_length_c 14.05542600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.92246312
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tb3Ge3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30903200
_cell_length_b 10.91744600
_cell_length_c 14.05542600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-5.877649956768123e-16,
0.8576418056648138,
8.622849241314
],
[
2.1545160005505437,
4.601081195880646,
5.432576758686002
],
[
-5.877649956768123e-16,
0.8576418056648138,
12.460289758686
],
[
2.1545160005505437,
4.601081195880646,
1.5951362413139993
],
... | [
[
4.309032001101085,
0,
1.2206494206724054e-15
],
[
-2.1545160005505415,
5.45872300154546,
3.593435717327702e-16
],
[
0,
0,
14.055426
]
] | [
65,
65,
65,
65,
65,
65,
32,
32,
32,
32,
32,
32,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.76763 | 0 | 0 | 63 | 63 | [
"Ge",
"Ru",
"Tb"
] |
mp-753059 | mp-753059 | TiOF | # generated using pymatgen
data_TiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05483200
_cell_length_b 4.03532300
_cell_length_c 6.50602400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | # generated using pymatgen
data_TiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05483200
_cell_length_b 4.03532300
_cell_length_c 6.50602400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | [
[
1.527416,
0,
3.9818037964319997
],
[
-1.2354613488689237e-16,
2.0176615,
2.524220203568
],
[
0,
0,
2.590087190544
],
[
1.5274159999999999,
2.0176615,
3.9159368094560003
],
[
0,
0,
5.291427391488
],
[
1.5274159999999999,
2.0176... | [
[
3.054832,
0,
1.8705451153664538e-16
],
[
-2.4709226977378474e-16,
4.035323,
2.4709226977378474e-16
],
[
0,
0,
6.506024
]
] | [
22,
22,
8,
8,
9,
9
] | [
1,
1,
1
] | -3.398318 | 0 | 0.068626 | 59 | 59 | [
"Ti",
"O",
"F"
] |
mp-19082 | mp-19082 | TiMnO3 | # generated using pymatgen
data_TiMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18905581
_cell_length_b 5.18904900
_cell_length_c 5.66642265
_cell_angle_alpha 62.74894810
_cell_angle_beta 117.25120082
_cell_angle_gamma 120.00106331
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18901241
_cell_length_b 5.18901241
_cell_length_c 14.42886701
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9234729118819626,
0.6281538078050093,
1.7930248122661556
],
[
0.7712625319045562,
3.66248998828706,
1.4975058056285977
],
[
-0.5685923284183939,
2.751065852582881,
4.562218275031362
],
[
2.263160943433604,
1.5393891566924554,
-1.272192895307258
],
... | [
[
4.613080862301756,
0,
-2.375896527745589
],
[
-2.9183728154221993,
4.2906094712163,
-0.000010709636677902465
],
[
0,
0,
5.666344996979567
]
] | [
22,
22,
25,
25,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.954604 | 1.9819 | 0 | 148 | 148 | [
"Ti",
"Mn",
"O"
] |
mp-865538 | mp-865538 | Ti2RePd | # generated using pymatgen
data_Ti2RePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43860826
_cell_length_b 4.43860826
_cell_length_c 4.43860826
_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_Ti2RePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27714000
_cell_length_b 6.27714000
_cell_length_c 6.27714000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.843947510607444,
2.7180813512756714,
6.657912389999999
],
[
1.2813158368691477,
0.9060271170918898,
2.21930413
],
[
0,
0,
0
],
[
2.5626316737382964,
1.8120542341837802,
4.438608259999999
]
] | [
[
3.843947510607444,
0,
2.2193041300000003
],
[
1.281315836869148,
3.624108468367562,
2.21930413
],
[
0,
0,
4.438608259999999
]
] | [
22,
22,
75,
46
] | [
1,
1,
1
] | -0.487933 | 0 | 0 | 225 | 225 | [
"Ti",
"Re",
"Pd"
] |
mp-22029 | mp-22029 | MnNi2Ge | # generated using pymatgen
data_MnNi2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10072577
_cell_length_b 4.10072577
_cell_length_c 4.10072577
_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_MnNi2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79930200
_cell_length_b 5.79930200
_cell_length_c 5.79930200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3675551271823356,
1.6741142852636084,
4.10072577
],
[
3.551332690773503,
2.5111714278954125,
6.1510886550000015
],
[
1.1837775635911676,
0.8370571426318034,
2.050362885
],
[
0,
0,
0
]
] | [
[
3.551332690773503,
0,
2.0503628850000006
],
[
1.1837775635911678,
3.348228570527217,
2.0503628850000006
],
[
0,
0,
4.10072577
]
] | [
25,
28,
28,
32
] | [
1,
1,
1
] | -0.223662 | 0 | 0.018446 | 225 | 225 | [
"Mn",
"Ni",
"Ge"
] |
mp-1063174 | mp-1063174 | GdAu2 | # generated using pymatgen
data_GdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29180528
_cell_length_b 5.29180528
_cell_length_c 5.29180528
_cell_angle_alpha 137.96122467
_cell_angle_beta 137.96122467
_cell_angle_gamma 60.96238995
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79617000
_cell_length_b 3.79617000
_cell_length_c 9.12091000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
0,
0,
0
],
[
2.0077433330303927,
2.3297207792077583,
-0.06674038250609404
],
[
1.0126186347739576,
1.175010090201689,
2.635296054062661
]
] | [
[
3.5435694651540426,
0,
-1.3616248038365732
],
[
-0.5232074973496924,
3.5047308694094466,
-1.3616248046068598
],
[
0,
0,
5.29180528
]
] | [
64,
79,
79
] | [
1,
1,
1
] | -0.819815 | 0 | 0 | 139 | 139 | [
"Au",
"Gd"
] |
mp-1218815 | mp-1218815 | Sr2GdMnCrO7 | # generated using pymatgen
data_Sr2GdMnCrO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85840100
_cell_length_b 3.85840100
_cell_length_c 10.48183291
_cell_angle_alpha 79.39414033
_cell_angle_beta 79.39414033
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sr2GdMnCrO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85840100
_cell_length_b 3.85840100
_cell_length_c 20.24106600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.158952437604932,
1.2003266843818714,
6.189308346380535
],
[
2.5008876020910806,
2.5901724507829242,
2.874001521247616
],
[
1.8121276777201831,
1.8768161524792977,
9.677536755221164
],
[
0.352407365112491,
0.3649842721493342,
1.881997593256207
],
[
... | [
[
3.7924861245865586,
0,
-0.7101459509279958
],
[
-0.13297530788874096,
3.790154231129762,
-0.7101455826392647
],
[
0,
0,
10.481832725855636
]
] | [
38,
38,
64,
25,
24,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.834472 | 0 | 0.069911 | 107 | 107 | [
"Cr",
"Gd",
"Mn",
"O",
"Sr"
] |
mp-768633 | mp-768633 | Sr2LaCl7 | # generated using pymatgen
data_Sr2LaCl7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.60051400
_cell_length_b 7.96585500
_cell_length_c 8.45179830
_cell_angle_alpha 69.33141291
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2LaCl7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96585500
_cell_length_b 10.60051400
_cell_length_c 8.45179830
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.66858709
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.405566209504546,
1.8798313931952986,
10.294964784464002
],
[
5.405566209504546,
1.8798313931952986,
5.605806215536
],
[
-0.42287421009959375,
6.027989609822137,
4.994707784464001
],
[
-0.42287421009959375,
6.027989609822137,
0.3055492155360001
],
[... | [
[
7.9658549999999995,
0,
4.877679414110969e-16
],
[
-2.983163000595047,
7.907821003017434,
5.175233867567021e-16
],
[
0,
0,
10.600514
]
] | [
38,
38,
38,
38,
57,
57,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.853733 | 4.0753 | 0.029921 | 11 | 11 | [
"Cl",
"La",
"Sr"
] |
mp-15796 | mp-15796 | LiHoSe2 | # generated using pymatgen
data_LiHoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90783675
_cell_length_b 6.90783675
_cell_length_c 6.90783745
_cell_angle_alpha 34.12037156
_cell_angle_beta 34.12037156
_cell_angle_gamma 34.12036989
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiHoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05318820
_cell_length_b 4.05318820
_cell_length_c 19.49817686
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.8148989392827706,
1.7273147519492444,
4.643027903870012
],
[
0,
0,
0
],
[
1.4035761687009323,
0.8612805908759401,
2.33413551420168
],
[
4.2262217098646095,
2.593348913022549,
6.951920293538343
]
] | [
[
3.8748361933931075,
0,
1.1891091788700117
],
[
1.7549616851724337,
3.454629503898489,
1.1891091788700117
],
[
0,
0,
6.90783745
]
] | [
3,
67,
34,
34
] | [
1,
1,
1
] | -1.929448 | 1.7259 | 0 | 166 | 166 | [
"Li",
"Ho",
"Se"
] |
mp-1206685 | mp-1206685 | NdNiAs | # generated using pymatgen
data_NdNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14620537
_cell_length_b 4.14620537
_cell_length_c 4.02945600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998998
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14620537
_cell_length_b 4.14620537
_cell_length_c 4.02945600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.014728,
1.1969065140919097,
2.0731024756826164
],
[
4.029456000000001,
2.393813028183819,
-4.186347676031917e-7
],
[
0,
0,
0
]
] | [
[
4.029456,
0,
2.4673301963525484e-16
],
[
1.3747316446182154e-15,
3.590719542275728,
-2.073103312952151
],
[
0,
0,
4.14620537
]
] | [
60,
28,
33
] | [
1,
1,
1
] | -1.022268 | 0 | 0.00463 | 187 | 187 | [
"As",
"Nd",
"Ni"
] |
mp-862938 | mp-862938 | PmMgHg2 | # generated using pymatgen
data_PmMgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16813881
_cell_length_b 5.16813881
_cell_length_c 5.16813881
_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_PmMgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30885200
_cell_length_b 7.30885200
_cell_length_c 7.30885200
_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
],
[
2.983826333162851,
2.1098838340624444,
5.1681388099999985
],
[
4.475739499744278,
3.164825751093666,
7.752208215
],
[
1.491913166581426,
1.0549419170312218,
2.584069405
]
] | [
[
4.475739499744279,
0,
2.5840694049999997
],
[
1.4919131665814251,
4.219767668124887,
2.584069405
],
[
0,
0,
5.168138809999999
]
] | [
61,
12,
80,
80
] | [
1,
1,
1
] | -0.473033 | 0 | 0 | 225 | 225 | [
"Pm",
"Mg",
"Hg"
] |
mp-2228 | mp-2228 | ErMg | # generated using pymatgen
data_ErMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76263100
_cell_length_b 3.76263100
_cell_length_c 3.76263100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er... | # generated using pymatgen
data_ErMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76263100
_cell_length_b 3.76263100
_cell_length_c 3.76263100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er... | [
[
1.8813154999999997,
1.8813155,
1.8813155000000001
],
[
0,
0,
0
]
] | [
[
3.762631,
0,
2.303947005261302e-16
],
[
-2.303947005261302e-16,
3.762631,
2.303947005261302e-16
],
[
0,
0,
3.762631
]
] | [
68,
12
] | [
1,
1,
1
] | -0.06695 | 0 | 0 | 221 | 221 | [
"Er",
"Mg"
] |
mp-1245983 | mp-1245983 | LiSnN | # generated using pymatgen
data_LiSnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27673300
_cell_length_b 3.27674276
_cell_length_c 10.04568900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99991157
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiSnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27673788
_cell_length_b 3.27673788
_cell_length_c 10.04568900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.000006506657969320766,
1.8918246541875006,
2.712828268761
],
[
1.6383678765510021,
0.9459123270937501,
7.735672768761
],
[
-1.6383612293743426,
2.837725630333326,
5.034045443235
],
[
3.276722599267375,
0.000011350947925125001,
0.011200943235000697
]... | [
[
3.2767422597599736,
0,
9.282255365118536e-16
],
[
-1.6383808898669412,
2.837736981281251,
2.006426266331632e-16
],
[
0,
0,
10.045689
]
] | [
3,
3,
50,
50,
7,
7
] | [
1,
1,
1
] | -0.304446 | 1.1624 | 0.024131 | 186 | 186 | [
"Li",
"N",
"Sn"
] |
mp-1215284 | mp-1215284 | ZrCrCuS4 | # generated using pymatgen
data_ZrCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21702062
_cell_length_b 7.21702062
_cell_length_c 7.21702062
_cell_angle_alpha 120.01811912
_cell_angle_beta 119.67445131
_cell_angle_gamma 90.26670513
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_ZrCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21504400
_cell_length_b 7.25250400
_cell_length_c 10.18262600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.1760623200978575,
2.953653604163674,
3.589736830749782
],
[
1.051571452635324,
2.953653604163674,
1.786469849728697
],
[
7.300553187560391,
2.9536536041636743,
9.001514121686848
],
[
0,
0,
0
],
[
4.194807811709954,
5.152949985131154,
7.... | [
[
6.248981734925068,
0,
3.606533962042171
],
[
2.1031429052706474,
5.907307208327348,
3.5729396994573936
],
[
0,
0,
7.21702061983196
]
] | [
40,
40,
24,
24,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.257209 | 0 | 0.001604 | 74 | 74 | [
"Cr",
"Cu",
"S",
"Zr"
] |
mp-1179443 | mp-1179443 | SiSe2 | # generated using pymatgen
data_SiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63583709
_cell_length_b 6.63583709
_cell_length_c 6.63583709
_cell_angle_alpha 126.90253482
_cell_angle_beta 113.64105002
_cell_angle_gamma 89.91628689
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93189200
_cell_length_b 7.26310200
_cell_length_c 9.39134400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
3.31260038261156,
5.745361543816685,
9.95967191216858
],
[
5.965800803985275,
5.745361543816686,
11.285327675019278
],
[
4.723008199222578,
3.9909924149660863,
3.818928075309283
],
[
0.780007910193054,
0.2596903417805142,
5.074709854967993
],
[
2... | [
[
5.306400842747428,
0,
2.6513115257013924
],
[
1.9860001719247031,
5.745361543816686,
2.66100693966909
],
[
0,
0,
6.635837091074143
]
] | [
14,
14,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.759966 | 2.0597 | 0.005677 | 72 | 72 | [
"Se",
"Si"
] |
mp-540803 | mp-540803 | Sr3(LiSb)4 | # generated using pymatgen
data_Sr3(LiSb)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.12748644
_cell_length_b 9.12748644
_cell_length_c 9.12748644
_cell_angle_alpha 149.17364060
_cell_angle_beta 131.17074582
_cell_angle_gamma 58.86679759
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sr3(LiSb)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85176800
_cell_length_b 7.54545400
_cell_length_c 15.89875800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.4128476550160003,
2.5228921099555235,
5.124706346084995
],
[
2.3386353674601135,
9.055145850805977e-18,
8.48274013198662
],
[
2.4045865121802468,
4.293819165673824,
-0.4055271297154504
],
[
3.8339779747306113,
0.11194403256838549,
4.779187205730791
]... | [
[
4.677270734920227,
0,
-1.2894926160267588
],
[
-0.8598365677239804,
6.816711275629348,
-3.118814607603699
],
[
0,
0,
9.12748644
]
] | [
38,
38,
38,
3,
3,
3,
3,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.942118 | 0 | 0 | 71 | 71 | [
"Li",
"Sb",
"Sr"
] |
mp-1222723 | mp-1222723 | LaUO4 | # generated using pymatgen
data_LaUO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68543105
_cell_length_b 6.68543105
_cell_length_c 6.68543116
_cell_angle_alpha 34.23602519
_cell_angle_beta 34.23602519
_cell_angle_gamma 34.23602394
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LaUO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93559009
_cell_length_b 3.93559009
_cell_length_c 18.86235114
_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
],
[
2.7317416258969804,
1.6770029180037076,
4.501120409136636
],
[
3.3524315676835372,
2.058041459015002,
2.4857908706017255
],
[
0.7311069383053125,
0.44882299895700434,
4.3115866534279945
],
[
4.732376313488649,
2.9051828370504107,... | [
[
3.7612455732439427,
0,
1.1584048291366356
],
[
1.702237678550018,
3.354005836007415,
1.1584048291366356
],
[
0,
0,
6.68543116
]
] | [
57,
92,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.917718 | 0 | 0 | 166 | 166 | [
"La",
"O",
"U"
] |
mp-1211349 | mp-1211349 | KSc(WO4)2 | # generated using pymatgen
data_KSc(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93343797
_cell_length_b 5.93343797
_cell_length_c 7.76385800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999962
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_KSc(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93343797
_cell_length_b 5.93343797
_cell_length_c 7.76385800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0,
0,
3.881929
],
[
2.966719002039939,
1.712836001320386,
5.700659319648001
],
[
2.108192102447205e-15,
3.425672002640772,
2.063198680352
],
[
2.9667190020399383,
3.448771308954579,
5.130830961738001
],
[
1.8825016281... | [
[
5.933438004079877,
0,
1.6808061904448666e-15
],
[
-2.9667190020399365,
5.138508003961158,
3.6331829089499343e-16
],
[
0,
0,
7.763858
]
] | [
19,
21,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.581765 | 4.1713 | 0.042995 | 164 | 164 | [
"K",
"O",
"Sc",
"W"
] |
mp-21370 | mp-21370 | Ba2EuSbO6 | # generated using pymatgen
data_Ba2EuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09610474
_cell_length_b 6.09610474
_cell_length_c 6.09610474
_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_Ba2EuSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62119400
_cell_length_b 8.62119400
_cell_length_c 8.62119400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.759793856323576,
1.244362169296825,
3.0480523699999993
],
[
5.27938156897073,
3.7330865078904782,
9.144157109999998
],
[
3.519587712647154,
2.4887243385936517,
6.0961047399999995
],
[
0,
0,
0
],
[
4.455572790597687,
1.165041547177169,
4... | [
[
5.27938156897073,
0,
3.048052369999999
],
[
1.7597938563235758,
4.977448677187304,
3.048052369999999
],
[
0,
0,
6.0961047399999995
]
] | [
56,
56,
63,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.851353 | 0 | 0 | 225 | 225 | [
"Ba",
"Eu",
"O",
"Sb"
] |
mp-30771 | mp-30771 | Lu6Ni2Sn | # generated using pymatgen
data_Lu6Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22815657
_cell_length_b 8.22815657
_cell_length_c 8.22815657
_cell_angle_alpha 112.62885406
_cell_angle_beta 110.23414176
_cell_angle_gamma 105.62752093
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Lu6Ni2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.12724600
_cell_length_b 9.41139000
_cell_length_c 9.94632400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.6888886697200853,
3.4803399194692197,
0.9881260195536936
],
[
-2.1489718436687193,
5.82313078568788,
3.082435649361079
],
[
1.3811654596527714,
5.323114914112467,
3.2363786568629673
],
[
4.206034553828044,
5.323114914112467,
-3.0223729245786948
],
... | [
[
7.720373148186854,
0,
-2.845768613360893
],
[
-4.191112975488077,
6.724891686622097,
-2.216520780486984
],
[
0,
0,
8.228156569999998
]
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
28,
28,
28,
28,
50,
50
] | [
1,
1,
1
] | -0.44555 | 0 | 0 | 71 | 71 | [
"Lu",
"Ni",
"Sn"
] |
mp-1206554 | mp-1206554 | Tb2MgNi2 | # generated using pymatgen
data_Tb2MgNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28493700
_cell_length_b 7.28493700
_cell_length_c 3.76541200
_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_Tb2MgNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28493700
_cell_length_b 7.28493700
_cell_length_c 3.76541200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8827059999999998,
4.9117303584470005,
1.2692618584470003
],
[
1.8827059999999995,
2.3732066415529993,
6.015675141553
],
[
1.882706,
1.2692618584470001,
2.3732066415529998
],
[
1.8827059999999995,
6.015675141553,
4.9117303584470005
],
[
0,
0... | [
[
3.765412,
0,
2.3056498766355165e-16
],
[
-4.460737389520061e-16,
7.284937,
4.460737389520061e-16
],
[
0,
0,
7.284937
]
] | [
65,
65,
65,
65,
12,
12,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.370171 | 0 | 0 | 127 | 127 | [
"Mg",
"Ni",
"Tb"
] |
mp-1218489 | mp-1218489 | Sr3Y(CoO4)2 | # generated using pymatgen
data_Sr3Y(CoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77702884
_cell_length_b 6.77702884
_cell_length_c 5.37312700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 132.93861143
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sr3Y(CoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41132600
_cell_length_b 12.42698799
_cell_length_c 5.37312700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.743260513505362e-16,
1.7613006436048346,
4.044787167043444
],
[
1.221167925237181e-15,
3.1896199892650308,
0.5478614603404511
],
[
2.6865635000000005,
0.7187613290000097,
1.6506191661612772
],
[
2.686563500000002,
4.290941430340064,
3.077021287667196
... | [
[
5.373127,
0,
3.2900913909811106e-16
],
[
1.8994886011158638e-15,
4.9613543610912405,
-2.160419391294958
],
[
0,
0,
6.77702884
]
] | [
38,
38,
38,
39,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.530429 | 0 | 0.055148 | 38 | 38 | [
"Co",
"O",
"Sr",
"Y"
] |
mp-1185761 | mp-1185761 | Mg2CdPd | # generated using pymatgen
data_Mg2CdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69538985
_cell_length_b 4.69538985
_cell_length_c 4.69538985
_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_Mg2CdPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64028401
_cell_length_b 6.64028401
_cell_length_c 6.64028401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7108845938477355,
1.9168848793238749,
4.695389849999999
],
[
0,
0,
0
],
[
4.066326890771604,
2.8753273189858115,
7.043084775
],
[
1.3554422969238682,
0.958442439661937,
2.347694925
]
] | [
[
4.066326890771604,
0,
2.3476949250000003
],
[
1.3554422969238682,
3.833769758647748,
2.3476949250000003
],
[
0,
0,
4.695389849999999
]
] | [
12,
12,
48,
46
] | [
1,
1,
1
] | -0.409126 | 0 | 0.011253 | 225 | 225 | [
"Cd",
"Mg",
"Pd"
] |
mp-867797 | mp-867797 | RbTl3 | # generated using pymatgen
data_RbTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33743927
_cell_length_b 8.33743927
_cell_length_c 5.39034100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999421
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33743927
_cell_length_b 8.33743927
_cell_length_c 5.39034100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3475852500000025,
4.813623087732061,
-4.864385651381446e-7
],
[
4.042755750000001,
2.406811543866031,
4.168719391780718
],
[
4.042755750000003,
6.242491744659816,
-2.4748819350194244
],
[
4.042755750000001,
1.9558785534419232,
-0.00000436637008170952
... | [
[
5.390341,
0,
3.3006319259813716e-16
],
[
2.7643930023184596e-15,
7.220434631598093,
-4.168720364657848
],
[
0,
0,
8.33743927
]
] | [
37,
37,
81,
81,
81,
81,
81,
81
] | [
1,
1,
1
] | -0.070146 | 0 | 0.012738 | 194 | 194 | [
"Rb",
"Tl"
] |
mp-867897 | mp-867897 | ScTaRu2 | # generated using pymatgen
data_ScTaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50407503
_cell_length_b 4.50407503
_cell_length_c 4.50407503
_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_ScTaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36972399
_cell_length_b 6.36972399
_cell_length_c 6.36972399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6004289310207716,
1.8387809311184717,
4.504075029999999
],
[
0,
0,
0
],
[
3.9006433965311573,
2.7581713966777084,
6.756112545
],
[
1.300214465510386,
0.9193904655592365,
2.252037514999999
]
] | [
[
3.9006433965311578,
0,
2.2520375149999996
],
[
1.3002144655103858,
3.6775618622369444,
2.252037515
],
[
0,
0,
4.50407503
]
] | [
21,
73,
44,
44
] | [
1,
1,
1
] | -0.624805 | 0 | 0 | 225 | 225 | [
"Sc",
"Ta",
"Ru"
] |
mp-556489 | mp-556489 | Ta2SnO6 | # generated using pymatgen
data_Ta2SnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05726002
_cell_length_b 9.05726002
_cell_length_c 5.62191553
_cell_angle_alpha 88.62123050
_cell_angle_beta 88.62123050
_cell_angle_gamma 31.54040145
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ta2SnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.43268000
_cell_length_b 4.92316000
_cell_length_c 5.62191553
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.43270800
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.744978499507007,
4.702566046876482,
5.087215401330318
],
[
0.34075489834078915,
1.892487044952041,
5.8392226754804675
],
[
4.3645503217963135,
3.738675228268376,
1.765979243204464
],
[
1.9609521167869912,
0.9285962263439355,
2.5178098993392406
],
[... | [
[
4.737849673450294,
0,
-1.3380152679742348
],
[
-0.03820245101897138,
5.620158003848881,
-0.13527309771230508
],
[
0,
0,
9.05726002
]
] | [
73,
73,
73,
73,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.985388 | 2.3734 | 0 | 9 | 9 | [
"O",
"Sn",
"Ta"
] |
mp-1518051 | mp-1518051 | BaSrCeSbO6 | # generated using pymatgen
data_BaSrCeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06614709
_cell_length_b 6.15107729
_cell_length_c 8.63198745
_cell_angle_alpha 89.97090730
_cell_angle_beta 89.93292028
_cell_angle_gamma 90.13331498
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaSrCeSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06614709
_cell_length_b 6.15107729
_cell_length_c 8.63198745
_cell_angle_alpha 90.02909270
_cell_angle_beta 90.06707972
_cell_angle_gamma 90.13331498
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.003803010615229,
3.235042339641482,
6.456530750995752
],
[
3.0766558120120053,
2.9160174981340576,
2.179435419926967
],
[
0.05579697357682805,
0.2175249729123234,
6.43633564421995
],
[
6.024661849050408,
5.9335348648632165,
2.1996305267027676
],
[
... | [
[
6.066142932616301,
0,
0.0071020127272095985
],
[
0.014315890010934846,
6.1510598377755406,
-0.003123291804491204
],
[
0,
0,
8.63198745
]
] | [
56,
56,
38,
38,
58,
58,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.010705 | 0.1107 | 0.06691 | 2 | 2 | [
"Ba",
"Ce",
"O",
"Sb",
"Sr"
] |
mp-1018081 | mp-1018081 | CrFe3 | # generated using pymatgen
data_CrFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56403000
_cell_length_b 3.56403000
_cell_length_c 3.56403000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CrFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56403000
_cell_length_b 3.56403000
_cell_length_c 3.56403000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
-1.0911694828912852e-16,
1.782015,
1.782015
],
[
1.782015,
1.782015,
2.1823389657825704e-16
],
[
1.782015,
0,
1.782015
]
] | [
[
3.56403,
0,
2.1823389657825704e-16
],
[
-2.1823389657825704e-16,
3.56403,
2.1823389657825704e-16
],
[
0,
0,
3.56403
]
] | [
24,
26,
26,
26
] | [
1,
1,
1
] | 0.049993 | 0 | 0.049993 | 221 | 221 | [
"Cr",
"Fe"
] |
mp-8468 | mp-8468 | Sr(SbPd)2 | # generated using pymatgen
data_Sr(SbPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71502600
_cell_length_b 4.71502600
_cell_length_c 10.79668400
_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_Sr(SbPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71502600
_cell_length_b 4.71502600
_cell_length_c 10.79668400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.357513,
0,
8.195449720564001
],
[
-1.443560374699137e-16,
2.357513,
2.6012342794360004
],
[
0,
0,
5.398342
],
[
2.357513,
2.357513,
5.398342
],
[
2.357513,
0,
1.3574670793200003
],
[
-1.443560374699137e-16,
2.357513,
9.4... | [
[
4.715026,
0,
2.887120749398274e-16
],
[
-2.887120749398274e-16,
4.715026,
2.887120749398274e-16
],
[
0,
0,
10.796684
]
] | [
38,
38,
51,
51,
51,
51,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.856143 | 0 | 0 | 129 | 129 | [
"Sr",
"Sb",
"Pd"
] |
mp-573316 | mp-573316 | CsPt2Se3 | # generated using pymatgen
data_CsPt2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49486697
_cell_length_b 8.49486697
_cell_length_c 8.49486734
_cell_angle_alpha 52.90085417
_cell_angle_beta 52.90085417
_cell_angle_gamma 52.90085393
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsPt2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56762410
_cell_length_b 7.56762410
_cell_length_c 21.85539058
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.8610942467667875,
1.2529305759959708,
4.753987750389951
],
[
7.4635858280212135,
5.024654128475095,
10.482473063955753
],
[
5.9369571929970615,
6.277584704471064,
5.05619510575928
],
[
1.2746171556030617,
3.138792352235532,
1.6853983685864267
],
[
... | [
[
6.775445763581877,
0,
3.3707967371728533
],
[
2.5492343112061233,
6.277584704471064,
3.3707967371728533
],
[
0,
0,
8.49486734
]
] | [
55,
55,
78,
78,
78,
78,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.89785 | 1.1204 | 0 | 166 | 166 | [
"Cs",
"Pt",
"Se"
] |
mp-1182123 | mp-1182123 | BaSb2 | # generated using pymatgen
data_BaSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30861276
_cell_length_b 5.30861276
_cell_length_c 4.93656827
_cell_angle_alpha 85.49862423
_cell_angle_beta 85.49862423
_cell_angle_gamma 54.41997762
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.44228799
_cell_length_b 4.85475800
_cell_length_c 4.93656827
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.06287884
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
0,
0,
0
],
[
1.3839756005574173,
2.2182025565175367,
2.6917708784078993
],
[
2.73433782289372,
2.6991054443903235,
0.009552473859707668
]
] | [
[
4.3175143119111175,
0,
-2.2198525553098576
],
[
-0.1992008884599808,
4.917308000907861,
-0.38743685242253767
],
[
0,
0,
5.308612760000001
]
] | [
56,
51,
51
] | [
1,
1,
1
] | -0.780208 | 0 | 0.069074 | 12 | 12 | [
"Ba",
"Sb"
] |
mp-865531 | mp-865531 | TiMn2Al | # generated using pymatgen
data_TiMn2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21464916
_cell_length_b 4.21464916
_cell_length_c 4.21464916
_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_TiMn2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96041400
_cell_length_b 5.96041400
_cell_length_c 5.96041400
_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
],
[
3.649993240598745,
2.580934971712434,
6.32197374
],
[
1.216664413532915,
0.8603116572374784,
2.107324580000001
],
[
2.4333288270658304,
1.7206233144749556,
4.2146491600000004
]
] | [
[
3.6499932405987447,
0,
2.1073245800000002
],
[
1.216664413532915,
3.441246628949912,
2.1073245800000002
],
[
0,
0,
4.21464916
]
] | [
22,
25,
25,
13
] | [
1,
1,
1
] | -0.33562 | 0 | 0 | 225 | 225 | [
"Ti",
"Mn",
"Al"
] |
mp-558990 | mp-558990 | K2Sr(PO3)4 | # generated using pymatgen
data_K2Sr(PO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42547063
_cell_length_b 7.42547063
_cell_length_c 7.42547063
_cell_angle_alpha 118.74077303
_cell_angle_beta 118.74077303
_cell_angle_gamma 92.19524343
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_K2Sr(PO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56635000
_cell_length_b 7.56635000
_cell_length_c 10.29811399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-1.377947605230634,
1.9871423988157724,
2.3272360700511134
],
[
3.660449452932281,
4.11033163834876,
1.2432834661418544
],
[
2.198296427040977,
1.524368509291133,
3.7127353146035347
],
[
1.3838620942759936,
1.5303867161658145,
0.0011149676918280054
],
... | [
[
6.510683860462264,
0,
-3.570519537778831
],
[
-4.228182012760618,
6.097474037164532,
-0.284431556028202
],
[
0,
0,
7.42547063
]
] | [
19,
19,
38,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.840731 | 5.7697 | 0 | 82 | 82 | [
"K",
"O",
"P",
"Sr"
] |
mp-1209829 | mp-1209829 | NdBPt4 | # generated using pymatgen
data_NdBPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48890957
_cell_length_b 5.48890957
_cell_length_c 7.76005900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999479
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdBPt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48890957
_cell_length_b 5.48890957
_cell_length_c 7.76005900
_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,
3.8800295
],
[
0,
0,
0
],
[
2.744455001123403,
1.5845116673055357,
1.1486206963757744e-15
],
[
1.8914129438707215e-17,
3.169023334611072,
7.423597365806316e-16
],
[
2.744455001123403,
1.5845116673055357,
3.8800295000000014
],
[
... | [
[
5.488910002246805,
0,
1.5548816561709167e-15
],
[
-2.7444550011234026,
4.753535001916608,
3.3609877678548874e-16
],
[
0,
0,
7.760059
]
] | [
60,
60,
5,
5,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.772894 | 0 | 0 | 191 | 191 | [
"B",
"Nd",
"Pt"
] |
mp-1187105 | mp-1187105 | Sr3Ca | # generated using pymatgen
data_Sr3Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87921600
_cell_length_b 5.87921600
_cell_length_c 5.87921600
_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_Sr3Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87921600
_cell_length_b 5.87921600
_cell_length_c 5.87921600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
-1.7999907639739766e-16,
2.939608,
2.939608
],
[
2.939608,
0,
2.939608
],
[
2.939608,
2.939608,
3.599981527947953e-16
],
[
0,
0,
0
]
] | [
[
5.879216,
0,
3.599981527947953e-16
],
[
-3.599981527947953e-16,
5.879216,
3.599981527947953e-16
],
[
0,
0,
5.879216
]
] | [
38,
38,
38,
20
] | [
1,
1,
1
] | 0.010481 | 0 | 0.010481 | 221 | 221 | [
"Ca",
"Sr"
] |
mp-767706 | mp-767706 | LiV2F7 | # generated using pymatgen
data_LiV2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43364500
_cell_length_b 6.92611225
_cell_length_c 8.52536392
_cell_angle_alpha 109.36660658
_cell_angle_beta 103.13599489
_cell_angle_gamma 86.09850367
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiV2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43364500
_cell_length_b 6.92611225
_cell_length_c 8.52536392
_cell_angle_alpha 109.36660658
_cell_angle_beta 103.13599489
_cell_angle_gamma 86.09850367
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.553239308499537,
6.388257405098868,
9.657635988144902
],
[
0.6861521706569925,
0.1457408306483409,
2.399372547777867
],
[
1.5380190982998092,
1.8409082649341257,
8.006584506856692
],
[
4.2992778586045235,
3.3643034196003514,
7.944165191409806
],
[
... | [
[
5.29146490913694,
0,
1.234867240393634
],
[
-0.052073429980410466,
6.533998235747209,
2.296777375529135
],
[
0,
0,
8.52536392
]
] | [
3,
3,
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.141775 | 2.099 | 0.079521 | 2 | 2 | [
"F",
"Li",
"V"
] |
mp-21441 | mp-21441 | CeSiIr | # generated using pymatgen
data_CeSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33409800
_cell_length_b 6.33409800
_cell_length_c 6.33409800
_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_CeSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33409800
_cell_length_b 6.33409800
_cell_length_c 6.33409800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.385338963526,
0.781710036474,
5.552387963526
],
[
3.9487590364739997,
3.948759036474,
3.9487590364740006
],
[
0.7817100364739996,
5.552387963526,
2.3853389635260003
],
[
5.552387963526,
2.385338963526,
0.7817100364740005
],
[
0.530043654738,
... | [
[
6.334098,
0,
3.8785164205928257e-16
],
[
-3.8785164205928257e-16,
6.334098,
3.8785164205928257e-16
],
[
0,
0,
6.334098
]
] | [
58,
58,
58,
58,
14,
14,
14,
14,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.9157 | 0 | 0 | 198 | 198 | [
"Ce",
"Ir",
"Si"
] |
mp-759724 | mp-759724 | Li3MnF7 | # generated using pymatgen
data_Li3MnF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74375201
_cell_length_b 5.74375201
_cell_length_c 5.74375204
_cell_angle_alpha 64.35260740
_cell_angle_beta 64.35260740
_cell_angle_gamma 64.35261221
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3MnF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11739780
_cell_length_b 6.11739780
_cell_length_c 13.58854371
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.232030589202876,
1.8597870498962124,
5.329996583154587
],
[
3.3533997968731226,
4.42579504266155,
5.329996583154588
],
[
2.540269463462242,
1.8597870498962124,
7.023534719159802
],
[
6.731838130571347,
4.9285265037081425,
10.699789578393352
],
[
... | [
[
5.177847781889071,
0,
2.486077130735382
],
[
1.5641302836929118,
4.935950172767985,
2.486077130735382
],
[
0,
0,
5.74375204
]
] | [
3,
3,
3,
25,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.867466 | 1.5604 | 0.054637 | 160 | 160 | [
"F",
"Li",
"Mn"
] |
mp-1225176 | mp-1225176 | DyV2(FeCo)5 | # generated using pymatgen
data_DyV2(FeCo)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65412700
_cell_length_b 6.36539052
_cell_length_c 6.36539052
_cell_angle_alpha 97.41503230
_cell_angle_beta 111.44332510
_cell_angle_gamma 68.55667490
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_DyV2(FeCo)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65412700
_cell_length_b 8.35665600
_cell_length_c 8.40108200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.157184459688178,
5.917387485698634,
7.238523263808271
],
[
3.5510182771201735,
2.1248910123640603,
3.689778330845331
],
[
2.933719370453008,
3.804505825299058,
5.261440848830944
],
[
6.481448424562847,
5.9177548166418,
5.771424328154221
],
[
4.... | [
[
4.331966914044338,
0,
1.701458429628586
],
[
2.154499642542416,
5.924692631713537,
0.8799687392798702
],
[
0,
0,
6.365390153799837
]
] | [
66,
23,
23,
26,
26,
26,
26,
26,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.089055 | 0 | 0.057066 | 44 | 44 | [
"Co",
"Dy",
"Fe",
"V"
] |
mp-1518090 | mp-1518090 | NaSrZrNbO6 | # generated using pymatgen
data_NaSrZrNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81300460
_cell_length_b 5.81300460
_cell_length_c 5.81300460
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaSrZrNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22082994
_cell_length_b 8.22082994
_cell_length_c 8.22082994
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.678069885305268,
1.1865745952042843,
2.906502300000001
],
[
5.034209655915799,
3.5597237856128565,
8.719506899999999
],
[
3.3561397706105334,
2.37314919040857,
5.813004599999999
],
[
0,
0,
0
],
[
2.4982750044065036,
3.5863531774563344,
... | [
[
5.034209655915799,
0,
2.9065023000000005
],
[
1.6780698853052665,
4.7462983808171435,
2.9065023
],
[
0,
0,
5.813004599999999
]
] | [
11,
38,
40,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.220812 | 2.2648 | 0.034875 | 216 | 216 | [
"Na",
"Nb",
"O",
"Sr",
"Zr"
] |
mp-979355 | mp-979355 | Sm3Dy | # generated using pymatgen
data_Sm3Dy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30213886
_cell_length_b 7.30213886
_cell_length_c 5.81128600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000777
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm3Dy
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30213886
_cell_length_b 7.30213886
_cell_length_c 5.81128600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.358464500000002,
5.269811684349798,
-1.825564425928417
],
[
4.358464500000001,
2.1079457531974515,
-0.00006056529424113914
],
[
4.358464500000002,
5.269811684349798,
1.8254441529144168
],
[
1.4528214999999998,
1.0540255752425558,
5.476634713517192
],... | [
[
5.811286,
0,
3.558386399414913e-16
],
[
2.4211245389183263e-15,
6.323837259592354,
-3.6510685724112246
],
[
0,
0,
7.3021388599999995
]
] | [
62,
62,
62,
62,
62,
62,
66,
66
] | [
1,
1,
1
] | 0.022754 | 0 | 0.022754 | 194 | 194 | [
"Dy",
"Sm"
] |
mp-20347 | mp-20347 | NdSnPt | # generated using pymatgen
data_NdSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64940600
_cell_length_b 7.48278500
_cell_length_c 8.12886500
_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_NdSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64940600
_cell_length_b 7.48278500
_cell_length_c 8.12886500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4870544999999997,
3.65251197977,
6.5407367738149995
],
[
1.1623515,
0.08888052023,
2.476304273815
],
[
3.4870544999999997,
7.39390447977,
5.652560726185
],
[
1.1623514999999998,
3.8302730202300004,
1.588128226185
],
[
1.1623514999999998,
5.... | [
[
4.649406,
0,
2.8469400879182493e-16
],
[
-4.581884349478913e-16,
7.482785,
4.581884349478913e-16
],
[
0,
0,
8.128865
]
] | [
60,
60,
60,
60,
50,
50,
50,
50,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.034653 | 0 | 0.010671 | 62 | 62 | [
"Nd",
"Pt",
"Sn"
] |
mp-29069 | mp-29069 | Na(CuS)4 | # generated using pymatgen
data_Na(CuS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82012809
_cell_length_b 3.82012809
_cell_length_c 12.15639800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000159
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Na(CuS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82012809
_cell_length_b 3.82012809
_cell_length_c 12.15639800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
6.078199
],
[
8.067146957145207e-17,
2.205551998768911,
1.803669084056
],
[
1.910063999095733,
1.1027759993844553,
10.352728915944
],
[
1.910063999095733,
1.1027759993844553,
3.786183095488
],
[
8.067146957145207e-17,
2.205551998768911,... | [
[
3.8201279981914666,
0,
1.0821541883873933e-15
],
[
-1.9100639990957344,
3.308327998153366,
2.339153818875696e-16
],
[
0,
0,
12.156398
]
] | [
11,
29,
29,
29,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.595813 | 0 | 0 | 164 | 164 | [
"Na",
"Cu",
"S"
] |
mp-1211245 | mp-1211245 | KTmBeF6 | # generated using pymatgen
data_KTmBeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76657800
_cell_length_b 6.40475470
_cell_length_c 7.03365287
_cell_angle_alpha 113.13745194
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KTmBeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40475470
_cell_length_b 5.76657800
_cell_length_c 7.03365287
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.13745194
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.3249335,
0.4203339537756026,
1.2513279493914014
],
[
1.4416444999999996,
5.46925331486488,
3.265651606044307
],
[
4.3249335,
2.2954136316672105,
4.796232976830028
],
[
1.4416444999999998,
3.5941736369732724,
-0.27925342139432036
],
[
4.3249335,... | [
[
5.766578,
0,
3.531010644866773e-16
],
[
-3.606332098419785e-16,
5.889587268640483,
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],
[
0,
0,
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]
] | [
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69,
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4,
4,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.910133 | 7.4658 | 0 | 11 | 11 | [
"Be",
"F",
"K",
"Tm"
] |
mp-864966 | mp-864966 | MnSiRu2 | # generated using pymatgen
data_MnSiRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18642853
_cell_length_b 4.18642853
_cell_length_c 4.18642853
_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_MnSiRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92050401
_cell_length_b 5.92050401
_cell_length_c 5.92050401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.41703563873863,
1.7091022905216424,
4.186428529999999
],
[
0,
0,
0
],
[
3.6255534581079445,
2.5636534357824643,
6.279642794999999
],
[
1.208517819369315,
0.8545511452608214,
2.0932142649999994
]
] | [
[
3.625553458107944,
0,
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],
[
1.2085178193693156,
3.4182045810432857,
2.0932142649999994
],
[
0,
0,
4.18642853
]
] | [
25,
14,
44,
44
] | [
1,
1,
1
] | -0.46946 | 0 | 0 | 225 | 225 | [
"Mn",
"Si",
"Ru"
] |
mp-1111615 | mp-1111615 | K2NaTmCl6 | # generated using pymatgen
data_K2NaTmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53396395
_cell_length_b 7.53396395
_cell_length_c 7.53396395
_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_K2NaTmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.65463400
_cell_length_b 10.65463400
_cell_length_c 10.65463400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.174868057298718,
1.5378639515019348,
3.7669819749999993
],
[
6.524604171896155,
4.613591854505808,
11.300945924999999
],
[
4.3497361145974365,
3.0757279030038713,
7.5339639499999995
],
[
0,
0,
0
],
[
3.232810875091107,
4.655298724870541,
... | [
[
6.524604171896155,
0,
3.7669819749999993
],
[
2.1748680572987182,
6.151455806007744,
3.7669819750000006
],
[
0,
0,
7.5339639499999995
]
] | [
19,
19,
11,
69,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.433047 | 5.0005 | 0.018399 | 225 | 225 | [
"Cl",
"K",
"Na",
"Tm"
] |
mp-3158 | mp-3158 | Li2SbPt | # generated using pymatgen
data_Li2SbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49917761
_cell_length_b 4.49917761
_cell_length_c 4.49917761
_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_Li2SbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36279800
_cell_length_b 6.36279800
_cell_length_c 6.36279800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5976014042654363,
1.836781567775789,
4.499177610000001
],
[
1.2988007021327184,
0.9183907838878937,
2.249588805000001
],
[
0,
0,
0
],
[
3.8964021063981553,
2.7551723516636835,
6.748766415000001
]
] | [
[
3.8964021063981558,
0,
2.2495888050000006
],
[
1.2988007021327188,
3.673563135551578,
2.2495888050000006
],
[
0,
0,
4.49917761
]
] | [
3,
3,
51,
78
] | [
1,
1,
1
] | -0.67734 | 0 | 0 | 216 | 216 | [
"Li",
"Sb",
"Pt"
] |
mp-3591 | mp-3591 | NdBRh3 | # generated using pymatgen
data_NdBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26359800
_cell_length_b 4.26359800
_cell_length_c 4.26359800
_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_NdBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26359800
_cell_length_b 4.26359800
_cell_length_c 4.26359800
_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
],
[
2.131799,
2.131799,
2.1317990000000004
],
[
-1.3053504108877643e-16,
2.131799,
2.131799
],
[
2.131799,
2.131799,
2.6107008217755286e-16
],
[
2.131799,
0,
2.131799
]
] | [
[
4.263598,
0,
2.6107008217755286e-16
],
[
-2.6107008217755286e-16,
4.263598,
2.6107008217755286e-16
],
[
0,
0,
4.263598
]
] | [
60,
5,
45,
45,
45
] | [
1,
1,
1
] | -0.696288 | 0 | 0 | 221 | 221 | [
"Nd",
"B",
"Rh"
] |
mp-1213760 | mp-1213760 | CeMgRh | # generated using pymatgen
data_CeMgRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41029996
_cell_length_b 7.41029996
_cell_length_c 4.08123400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999962
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeMgRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41029996
_cell_length_b 7.41029996
_cell_length_c 4.08123400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.081234000000001,
2.673604441884253,
1.543606220585765
],
[
2.456987040551043e-15,
6.417508039596295,
0.617937460801917
],
[
1.4333792126000323e-15,
3.743903597712043,
-2.161543766512728
],
[
2.040617000000002,
4.877511470350452,
2.81603251725048
],
... | [
[
4.081234,
0,
2.4990350773356745e-16
],
[
2.456987040551043e-15,
6.417508039596296,
-3.7051500225625236
],
[
0,
0,
7.41029996
]
] | [
58,
58,
58,
12,
12,
12,
45,
45,
45
] | [
1,
1,
1
] | -0.553413 | 0 | 0 | 189 | 189 | [
"Ce",
"Mg",
"Rh"
] |
mp-756032 | mp-756032 | V3O5F | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58448200
_cell_length_b 5.50301354
_cell_length_c 7.65269160
_cell_angle_alpha 87.08522761
_cell_angle_beta 89.07980690
_cell_angle_gamma 88.64423764
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58448200
_cell_length_b 5.50301354
_cell_length_c 7.65269160
_cell_angle_alpha 87.08522761
_cell_angle_beta 89.07980690
_cell_angle_gamma 88.64423764
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
2.354807988241536,
2.747227966900578,
4.00307383956302
],
[
2.2732111156080865,
0.8814371042681829,
6.413826833810197
],
[
2.4364048608749855,
4.613018829532973,
1.592320845315842
],
[
0,
0,
3.8263458
],
[
4.543217444485301,
1.819137437298489... | [
[
4.583890760254742,
0,
0.07362544651955945
],
[
0.12572521622832974,
5.494455933801156,
0.2798306326064802
],
[
0,
0,
7.6526916
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.579361 | 0.5584 | 0.027618 | 2 | 2 | [
"F",
"O",
"V"
] |
mp-1213207 | mp-1213207 | Er5Ni2Sb | # generated using pymatgen
data_Er5Ni2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55829297
_cell_length_b 8.55829297
_cell_length_c 8.55829297
_cell_angle_alpha 127.71109461
_cell_angle_beta 127.71109461
_cell_angle_gamma 77.09351288
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Er5Ni2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54218000
_cell_length_b 7.54218000
_cell_length_c 13.38688000
_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
],
[
2.5696081733591027,
3.2855242706005905,
-3.323354278090779
],
[
3.795026950519993,
6.426748315236404,
-3.549543173699059
],
[
1.3441893961982117,
0.1443002259647775,
5.461127587517499
],
[
2.753429328280851,
1.946167159593177,
... | [
[
6.770509247000719,
0,
-3.323354277610247
],
[
-1.631292900282514,
6.571048541201182,
-3.3233542785713115
],
[
0,
0,
8.558292969999998
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
28,
28,
28,
28,
51,
51
] | [
1,
1,
1
] | -0.571771 | 0 | 0 | 140 | 140 | [
"Er",
"Ni",
"Sb"
] |
mp-644271 | mp-644271 | LiHS | # generated using pymatgen
data_LiHS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94442929
_cell_length_b 3.94442929
_cell_length_c 6.17469000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.11781773
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | # generated using pymatgen
data_LiHS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52358600
_cell_length_b 5.63241400
_cell_length_c 6.17469000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | [
[
1.9398467181650632,
1.978066388886454,
6.17469
],
[
1.9398467181650632,
1.978066388886454,
3.0873450000000005
],
[
3.870331814575506,
0.5256687007235771,
1.5436724999999996
],
[
0.45006482779320484,
3.8798502018272836,
4.6310175000000005
],
[
1.7... | [
[
3.94442929,
0,
2.4152663522307834e-16
],
[
-0.07694935530364465,
3.9436786406258126,
2.4152663522307834e-16
],
[
0,
0,
6.17469
]
] | [
3,
3,
1,
1,
16,
16
] | [
1,
1,
1
] | -0.935265 | 3.4984 | 0.00023 | 40 | 40 | [
"Li",
"H",
"S"
] |
mp-1216685 | mp-1216685 | TmAl7Fe5 | # generated using pymatgen
data_TmAl7Fe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59324463
_cell_length_b 6.59324463
_cell_length_c 6.59324463
_cell_angle_alpha 135.26047243
_cell_angle_beta 98.46952324
_cell_angle_gamma 98.18690087
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TmAl7Fe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01854600
_cell_length_b 8.61026600
_cell_length_c 8.63487200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.629184385397395,
0.030832824288052573,
1.9384016961745432
],
[
3.112641370388044,
4.027015612002074,
5.623329149256073
],
[
3.857784258018129,
2.063518927460945,
3.8127656136879007
],
[
1.5508796872469273,
3.9592590020924194,
2.8248852235038386
],
... | [
[
4.640885377767118,
0,
1.9099703839171576
],
[
2.3270644622594623,
6.097058391942398,
0.9388954706236924
],
[
0,
0,
6.59324463
]
] | [
69,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.399473 | 0 | 0.011888 | 44 | 44 | [
"Al",
"Fe",
"Tm"
] |
mp-1225828 | mp-1225828 | Eu2(AlAg)5 | # generated using pymatgen
data_Eu2(AlAg)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51762300
_cell_length_b 5.53266100
_cell_length_c 9.84327000
_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_Eu2(AlAg)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51762300
_cell_length_b 5.53266100
_cell_length_c 9.84327000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.6938888961043485e-16,
2.7663305,
1.6938888961043485e-16
],
[
0,
0,
4.921635
],
[
2.2588115,
0,
1.383123136676116e-16
],
[
2.2588114999999998,
4.147033715855,
2.4689677275600004
],
[
2.2588115,
1.385627284145,
7.37430227244
],
[
... | [
[
4.517623,
0,
2.766246273352232e-16
],
[
-3.387777792208697e-16,
5.532661,
3.387777792208697e-16
],
[
0,
0,
9.84327
]
] | [
63,
63,
13,
13,
13,
13,
13,
47,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.294662 | 0 | 0.002103 | 47 | 47 | [
"Ag",
"Al",
"Eu"
] |
mp-1227246 | mp-1227246 | CaCuSi | # generated using pymatgen
data_CaCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12145754
_cell_length_b 4.12133103
_cell_length_c 4.08101200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.01503107
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12139429
_cell_length_b 4.12139429
_cell_length_c 4.08101200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-7.213211828942663e-21,
0.00011780068888411162,
0.0009253002068352213
],
[
2.040506,
2.378085343117701,
0.00042073631714873474
],
[
2.0405059999999997,
1.1915147011664942,
2.0607945490516406
]
] | [
[
4.081012,
0,
2.4988991415409693e-16
],
[
-2.1858217663527345e-16,
3.5697178449730793,
-2.059729100178377
],
[
0,
0,
4.12145754
]
] | [
20,
29,
14
] | [
1,
1,
1
] | -0.356352 | 0 | 0.006478 | 187 | 187 | [
"Ca",
"Cu",
"Si"
] |
mp-1225713 | mp-1225713 | Gd(Co5Mo)2 | # generated using pymatgen
data_Gd(Co5Mo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69991800
_cell_length_b 6.44717407
_cell_length_c 6.44717407
_cell_angle_alpha 97.69107100
_cell_angle_beta 111.37647203
_cell_angle_gamma 68.62352797
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Gd(Co5Mo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69991800
_cell_length_b 8.48565800
_cell_length_c 8.49521000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
3.9137415483161897,
4.728485354539231,
2.8955726044767616
],
[
2.6536050860609164,
1.275155254421414,
6.1149526960600165
],
[
4.8606366378112975,
4.680912506353827,
6.923631527824041
],
[
1.7067099965658092,
1.322728102606818,
... | [
[
4.376589823329805,
0,
1.713093904329236
],
[
2.1907568110473012,
6.003640608960644,
0.850257327030404
],
[
0,
0,
6.447174069177139
]
] | [
64,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
42,
42
] | [
1,
1,
1
] | -0.025174 | 0 | 0.037214 | 71 | 71 | [
"Co",
"Gd",
"Mo"
] |
mp-759421 | mp-759421 | Li3VF7 | # generated using pymatgen
data_Li3VF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80731696
_cell_length_b 5.80731696
_cell_length_c 5.80731708
_cell_angle_alpha 63.76151931
_cell_angle_beta 63.76151931
_cell_angle_gamma 63.76151663
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3VF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13430615
_cell_length_b 6.13430615
_cell_length_c 13.80707206
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.243161696647992,
3.091178820806096,
3.838636490041427
],
[
3.422781362948877,
0.5440444579256525,
5.503046517519355
],
[
1.5671726543522968,
3.091178820806096,
5.503046517519355
],
[
6.7940691814863134,
4.949536280338499,
10.923302869634348
],
[
... | [
[
5.208940576364424,
0,
2.5674634069072706
],
[
1.5969095316588784,
4.958118783953523,
2.567463406907271
],
[
0,
0,
5.80731708
]
] | [
3,
3,
3,
23,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.101092 | 1.9246 | 0.052707 | 160 | 160 | [
"F",
"Li",
"V"
] |
mp-1026909 | mp-1026909 | Mo3W(SeS)4 | # generated using pymatgen
data_Mo3W(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25674037
_cell_length_b 3.25674037
_cell_length_c 36.86892000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000750
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Mo3W(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25674037
_cell_length_b 3.25674037
_cell_length_c 36.86892000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.6283700004039463,
0.9401400001756351,
33.407002149840004
],
[
1.6283700004039463,
0.9401400001756351,
19.55431657608
],
[
-4.650872282881199e-17,
1.8802800003512705,
26.479110868320003
],
[
-4.650872282881199e-17,
1.8802800003512705,
12.626019736440002... | [
[
3.2567400008078917,
0,
9.22559357705161e-16
],
[
-1.628370000403946,
2.8204200005269056,
1.9941783348872334e-16
],
[
0,
0,
36.86892
]
] | [
42,
42,
42,
74,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.052122 | 0.5805 | 0.075752 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-20651 | mp-20651 | TmFeO3 | # generated using pymatgen
data_TmFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27251600
_cell_length_b 5.61182200
_cell_length_c 7.67266200
_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_TmFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27251600
_cell_length_b 5.61182200
_cell_length_c 7.67266200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.11129226772799967,
5.209953814758,
5.7544965
],
[
2.747550267728,
3.207779185242,
1.9181655000000004
],
[
2.5249657322720003,
2.404042814758,
5.7544965
],
[
5.161223732272,
0.40186818524199996,
1.9181655000000004
],
[
-1.7181249624211745e-16,
... | [
[
5.272516,
0,
3.2284849214266034e-16
],
[
-3.436249924842349e-16,
5.611822,
3.436249924842349e-16
],
[
0,
0,
7.672662
]
] | [
69,
69,
69,
69,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.875612 | 1.6059 | 0.024306 | 62 | 62 | [
"Fe",
"O",
"Tm"
] |
mp-1226694 | mp-1226694 | CeY(AlPd)2 | # generated using pymatgen
data_CeY(AlPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14127200
_cell_length_b 7.22149800
_cell_length_c 12.37029683
_cell_angle_alpha 89.70332760
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CeY(AlPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22149800
_cell_length_b 4.14127200
_cell_length_c 12.37029683
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.29667240
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.0706359999999995,
6.644678429812095,
6.212428979591957
],
[
2.070636,
3.041098134731849,
0.028537560638782537
],
[
2.0706359999999995,
5.697360578470817,
9.791557539267881
],
[
2.070636,
2.0987702716151495,
3.6254062233170035
],
[
2.070636,
... | [
[
4.141272,
0,
2.535797749599279e-16
],
[
-4.421832928375255e-16,
7.221401193313708,
0.03739210092196914
],
[
0,
0,
12.37029683
]
] | [
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58,
58,
39,
39,
39,
13,
13,
13,
13,
13,
13,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.826594 | 0 | 0.006499 | 6 | 6 | [
"Al",
"Ce",
"Pd",
"Y"
] |
mp-865354 | mp-865354 | Tm2IrPd | # generated using pymatgen
data_Tm2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83928608
_cell_length_b 4.83928608
_cell_length_c 4.83928608
_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_Tm2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84378401
_cell_length_b 6.84378401
_cell_length_c 6.84378401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.190944681460413,
2.9634454038383535,
7.2589291199999995
],
[
1.396981560486806,
0.9878151346127845,
2.4196430400000004
],
[
2.793963120973609,
1.9756302692255685,
4.839286079999999
],
[
0,
0,
0
]
] | [
[
4.190944681460413,
0,
2.4196430399999995
],
[
1.3969815604868034,
3.951260538451138,
2.41964304
],
[
0,
0,
4.839286079999999
]
] | [
69,
69,
77,
46
] | [
1,
1,
1
] | -0.989592 | 0 | 0 | 225 | 225 | [
"Ir",
"Pd",
"Tm"
] |
mp-672394 | mp-672394 | YbIn4Ni | # generated using pymatgen
data_YbIn4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41762500
_cell_length_b 4.40481500
_cell_length_c 8.63826292
_cell_angle_alpha 75.30229609
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbIn4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40481500
_cell_length_b 7.41762500
_cell_length_c 8.63826292
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.69770391
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5279153314423741,
5.539971913250001,
2.0605519321297927
],
[
3.7327649649352606,
1.83115941325,
5.460124930206468
],
[
3.9821383220019464,
5.580138352625001,
6.374655558008108
],
[
1.3664896453345312,
4.0412630348750005,
5.087300392026428
],
[
... | [
[
4.260680296377635,
0,
-1.1175860576637409
],
[
-4.541985356762693e-16,
7.417625,
4.541985356762693e-16
],
[
0,
0,
8.63826292
]
] | [
70,
70,
49,
49,
49,
49,
49,
49,
49,
49,
28,
28
] | [
1,
1,
1
] | -0.305118 | 0 | 0.011825 | 4 | 4 | [
"In",
"Ni",
"Yb"
] |
mp-763201 | mp-763201 | V6O7F5 | # generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63474024
_cell_length_b 5.63474024
_cell_length_c 7.48984876
_cell_angle_alpha 70.84754381
_cell_angle_beta 70.84754381
_cell_angle_gamma 70.43309448
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.20692200
_cell_length_b 6.49875200
_cell_length_c 7.48984876
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.67704370
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.117931601326941,
1.5734920717982925,
2.3348134014206874
],
[
4.46338311839821,
3.402549015852507,
4.861463052728843
],
[
2.251394070070285,
1.6976971144475455,
6.325709475329089
],
[
4.617483032676274,
3.499977654363285,
8.852359126637243
],
[
... | [
[
5.322851379741288,
0,
1.8486618840289653
],
[
1.355637705246603,
5.1473287463428505,
1.8486618840289653
],
[
0,
0,
7.48984876
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.748792 | 0 | 0.03844 | 5 | 5 | [
"F",
"O",
"V"
] |
mp-1516593 | mp-1516593 | SrEu(WO3)4 | # generated using pymatgen
data_SrEu(WO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59767803
_cell_length_b 5.59767803
_cell_length_c 8.05995725
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.96967424
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrEu(WO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91421692
_cell_length_b 7.91840690
_cell_length_c 8.05995725
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.574290002389382,
5.5713403983928425,
6.822925141545835e-16
],
[
2.8051492131336766,
2.803664884308588,
4.029978625
],
[
5.598546890683357,
2.7934013751478624,
2.016396016838843
],
[
5.598546890683357,
2.7934013751478624,
6.043561233161158
],
[
... | [
[
5.59767803,
0,
3.427589241048481e-16
],
[
0.002962763296208967,
5.597677245927843,
3.427589241048481e-16
],
[
0,
0,
8.05995725
]
] | [
38,
63,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.406886 | 0 | 0.061604 | 38 | 38 | [
"Eu",
"O",
"Sr",
"W"
] |
mp-568974 | mp-568974 | Ca(CuSn)2 | # generated using pymatgen
data_Ca(CuSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89567991
_cell_length_b 5.89567991
_cell_length_c 4.87702696
_cell_angle_alpha 73.43398050
_cell_angle_beta 73.43398050
_cell_angle_gamma 42.25904862
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca(CuSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.99860201
_cell_length_b 4.25052000
_cell_length_c 4.87702696
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.79852869
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
0.5779724001385501,
4.024727987697505,
1.4955554604763939
],
[
2.8493889896611826,
0.618871013252628,
1.4773698437383476
],
[
2.24406230863701,
2.6383815059638427,
-0.08896727367545693
],
[
1.183299081162723,
2.0052174949862898,
... | [
[
3.9647486421004703,
0,
-1.5322168580033313
],
[
-0.5373872523007378,
4.6435990009501324,
-1.390537747781928
],
[
0,
0,
5.89567991
]
] | [
20,
29,
29,
50,
50
] | [
1,
1,
1
] | -0.314562 | 0 | 0 | 12 | 12 | [
"Ca",
"Cu",
"Sn"
] |
mp-22917 | mp-22917 | CuBr | # generated using pymatgen
data_CuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91375000
_cell_length_b 3.91375000
_cell_length_c 6.03276900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu... | # generated using pymatgen
data_CuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91375000
_cell_length_b 3.91375000
_cell_length_c 6.03276900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu... | [
[
1.9568749999999997,
1.956875,
2.3964807050814767e-16
],
[
0,
0,
0
],
[
1.956875,
0,
1.586298510243
],
[
-1.1982403525407384e-16,
1.956875,
4.446470489757
]
] | [
[
3.91375,
0,
2.3964807050814767e-16
],
[
-2.3964807050814767e-16,
3.91375,
2.3964807050814767e-16
],
[
0,
0,
6.032769
]
] | [
29,
29,
35,
35
] | [
1,
1,
1
] | -0.514861 | 0.9962 | 0.002758 | 129 | 129 | [
"Cu",
"Br"
] |
mp-1304966 | mp-1304966 | LiVP3HO10 | # generated using pymatgen
data_LiVP3HO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43278703
_cell_length_b 6.51680937
_cell_length_c 6.36252321
_cell_angle_alpha 72.95974026
_cell_angle_beta 106.19455189
_cell_angle_gamma 93.45960903
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiVP3HO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36252321
_cell_length_b 6.43278703
_cell_length_c 6.51680937
_cell_angle_alpha 86.54039097
_cell_angle_beta 107.04025974
_cell_angle_gamma 106.19455189
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.431536654108262,
1.2605917569951353,
6.231991310032824
],
[
7.218266598596215,
4.033200690937927,
4.385308336259099
],
[
5.763937716832665,
1.1580416084281233,
4.7061661079016766
],
[
4.016293281522766,
3.415892645167637,
4.00977507078387
],
[
... | [
[
6.08320259092184,
0,
1.8644966708445767
],
[
1.7575036379240436,
6.175859594520446,
0.3881857864344479
],
[
0,
0,
6.516809370000001
]
] | [
3,
23,
15,
15,
15,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.512024 | 2.1957 | 0.052428 | 1 | 1 | [
"H",
"Li",
"O",
"P",
"V"
] |
mp-20199 | mp-20199 | PPbS3 | # generated using pymatgen
data_PPbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60750300
_cell_length_b 6.80400500
_cell_length_c 11.47726746
_cell_angle_alpha 55.46596148
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PPbS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80400500
_cell_length_b 7.60750300
_cell_length_c 11.47726746
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.53403852
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8318870549523663,
4.628724340325999,
8.718636626321354
],
[
0.4315684387663324,
6.782530159674,
4.095893891157259
],
[
2.9687501774197056,
2.978778659674,
0.5268488440068361
],
[
6.369068793605739,
0.8249728403260012,
5.149591579170929
],
[
3.1... | [
[
6.800637232372069,
0,
-0.2140496991349509
],
[
-4.658252099226944e-16,
7.607503,
4.658252099226944e-16
],
[
0,
0,
9.45953516946314
]
] | [
15,
15,
15,
15,
82,
82,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.726552 | 2.342 | 0 | 14 | 14 | [
"P",
"Pb",
"S"
] |
mp-16484 | mp-16484 | Ce2Al2Co15 | # generated using pymatgen
data_Ce2Al2Co15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32590657
_cell_length_b 6.32590686
_cell_length_c 6.32590693
_cell_angle_alpha 82.50745767
_cell_angle_beta 82.50745996
_cell_angle_gamma 82.50745198
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ce2Al2Co15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34253916
_cell_length_b 8.34253916
_cell_length_c 12.30284461
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.517043137447321,
4.02283351731929,
5.150023777293114
],
[
2.4783482452285597,
2.207192201872384,
2.825643236728685
],
[
6.257034817625824,
5.5724527345567125,
7.133843336358812
],
[
0.7383565650500571,
0.657572984634962,
0.8418236776629869
],
[
... | [
[
6.271895270148973,
0,
0.8248801862561612
],
[
0.7234961125269068,
6.230025719191675,
0.8248798977656365
],
[
0,
0,
6.32590693
]
] | [
58,
58,
13,
13,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.16771 | 0 | 0.044337 | 166 | 166 | [
"Al",
"Ce",
"Co"
] |
mp-1068300 | mp-1068300 | Ca(FeAs)2 | # generated using pymatgen
data_Ca(FeAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45987200
_cell_length_b 6.43873396
_cell_length_c 5.59028600
_cell_angle_alpha 64.27417308
_cell_angle_beta 89.99991703
_cell_angle_gamma 89.99994563
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca(FeAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90709290
_cell_length_b 3.90709290
_cell_length_c 11.60107201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.72976964029334,
2.5180924830953044,
1.2132769356958495
],
[
0.0002238547577929278,
0.000005036184965776299,
0.0000024267611141711557
],
[
4.094991690731294,
5.036184966190609,
5.645913117790069
],
[
1.364695006399385,
3.6131472287155024e-17,
3.21936827... | [
[
5.459871999997542,
0,
0.0000051810664463628485
],
[
0.000005792653137246156,
5.036184966190609,
2.4265486906464786
],
[
0,
0,
6.43873396
]
] | [
20,
20,
26,
26,
26,
26,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.534751 | 0 | 0 | 139 | 139 | [
"As",
"Ca",
"Fe"
] |
mp-1217382 | mp-1217382 | ThFe4Co | # generated using pymatgen
data_ThFe4Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05268500
_cell_length_b 5.07227355
_cell_length_c 5.06188357
_cell_angle_alpha 59.98531845
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThFe4Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06392282
_cell_length_b 5.06392282
_cell_length_c 4.05268500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.6872007005044616e-22,
0.000004388531783001274,
5.065746774304814
],
[
4.052685,
2.9257419801505526,
0.008004825016365147
],
[
2.0263424999999997,
4.386771981143117,
0.01013227147399123
],
[
2.0263425,
2.195025107192281,
1.2700344130021142
],
[
... | [
[
4.052685,
0,
2.481553856601246e-16
],
[
-2.6872007001288574e-16,
4.3885317823878545,
-2.5225887637915987
],
[
0,
0,
5.065962067300404
]
] | [
90,
26,
26,
26,
26,
27
] | [
1,
1,
1
] | -0.084692 | 0 | 0.034333 | 187 | 187 | [
"Co",
"Fe",
"Th"
] |
mp-975932 | mp-975932 | PrLuIn2 | # generated using pymatgen
data_PrLuIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37333837
_cell_length_b 5.37333837
_cell_length_c 5.37333837
_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_PrLuIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59904800
_cell_length_b 7.59904800
_cell_length_c 7.59904800
_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
],
[
3.1022983543664453,
2.19365620363638,
5.373338369999999
],
[
4.653447531549668,
3.2904843054545703,
8.060007554999999
],
[
1.5511491771832229,
1.0968281018181905,
2.6866691850000004
]
] | [
[
4.653447531549667,
0,
2.6866691849999995
],
[
1.5511491771832235,
4.38731240727276,
2.686669184999999
],
[
0,
0,
5.37333837
]
] | [
59,
71,
49,
49
] | [
1,
1,
1
] | -0.428723 | 0 | 0.016204 | 225 | 225 | [
"Pr",
"Lu",
"In"
] |
mp-20870 | mp-20870 | Dy2InPd2 | # generated using pymatgen
data_Dy2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73218900
_cell_length_b 7.73218900
_cell_length_c 3.72758700
_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_Dy2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73218900
_cell_length_b 7.73218900
_cell_length_c 3.72758700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8637934999999999,
2.5259824312759998,
6.392076931276001
],
[
1.8637934999999997,
6.392076931276001,
5.206206568724001
],
[
1.8637935,
1.3401120687240002,
2.525982431276
],
[
1.8637934999999999,
5.206206568724001,
1.3401120687240007
],
[
0,
... | [
[
3.727587,
0,
2.2824887440466424e-16
],
[
-4.734600254626187e-16,
7.732189,
4.734600254626187e-16
],
[
0,
0,
7.732189
]
] | [
66,
66,
66,
66,
49,
49,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.87496 | 0 | 0 | 127 | 127 | [
"Dy",
"In",
"Pd"
] |
mp-567572 | mp-567572 | GdCBr | # generated using pymatgen
data_GdCBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05516892
_cell_length_b 4.05516892
_cell_length_c 10.12869446
_cell_angle_alpha 85.73445504
_cell_angle_beta 85.73445504
_cell_angle_gamma 57.08846422
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdCBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12451400
_cell_length_b 3.87542000
_cell_length_c 10.12869446
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.85710245
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-6.483245579399286e-16,
1.0274351866681548,
1.384158926460406
],
[
1.9377099996458294,
2.522029636583788,
8.442915912984862
],
[
-1.1747803791193493e-15,
3.0186849525124937,
0.0995278419217017
],
[
1.9377099996458296,
0.5307798707394487,
9.72754699752356... | [
[
3.8754199992916596,
0,
2.3730103487420843e-16
],
[
-1.9377099996458307,
3.5494648232519417,
-0.3016196205547319
],
[
0,
0,
10.12869446
]
] | [
64,
64,
6,
6,
35,
35
] | [
1,
1,
1
] | -1.27053 | 0 | 0.000445 | 12 | 12 | [
"Br",
"C",
"Gd"
] |
mp-29254 | mp-29254 | PrIO | # generated using pymatgen
data_PrIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12451500
_cell_length_b 4.12451500
_cell_length_c 9.89015200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | # generated using pymatgen
data_PrIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12451500
_cell_length_b 4.12451500
_cell_length_c 9.89015200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | [
[
-1.2627685231963112e-16,
2.0622575,
8.708911805728
],
[
2.0622575,
0,
1.181240194272
],
[
2.0622575,
0,
6.785722298568
],
[
-1.2627685231963112e-16,
2.0622575,
3.104429701432
],
[
0,
0,
0
],
[
2.0622575,
2.0622575,
2.52553... | [
[
4.124515,
0,
2.5255370463926225e-16
],
[
-2.5255370463926225e-16,
4.124515,
2.5255370463926225e-16
],
[
0,
0,
9.890152
]
] | [
59,
59,
53,
53,
8,
8
] | [
1,
1,
1
] | -3.025142 | 3.7233 | 0 | 129 | 129 | [
"I",
"O",
"Pr"
] |
mp-1245848 | mp-1245848 | Sb4S3N2 | # generated using pymatgen
data_Sb4S3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46064548
_cell_length_b 3.70322199
_cell_length_c 9.20080162
_cell_angle_alpha 90.00000318
_cell_angle_beta 50.80709723
_cell_angle_gamma 77.35851274
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sb4S3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.75445213
_cell_length_b 3.70322199
_cell_length_c 9.20080162
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.49679211
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.2680467642485576,
4.116910545370579,
2.806964554201015
],
[
3.6494738779974565,
2.8936635191488427,
9.110482947121833
],
[
1.342286964912292,
0.6142104149406761,
2.4759580697167713
],
[
3.5752336773337223,
6.396363649578746,
9.441489431606074
],
[
... | [
[
3.613450522733733,
0,
0.8104495215464507
],
[
1.304070119512281,
7.010574064519421,
2.646352499776398
],
[
0,
0,
8.46064548
]
] | [
51,
51,
51,
51,
16,
16,
16,
7,
7
] | [
1,
1,
1
] | -0.246024 | 0.871 | 0.060145 | 12 | 12 | [
"N",
"S",
"Sb"
] |
mp-15039 | mp-15039 | Ba2Yb(CuO2)4 | # generated using pymatgen
data_Ba2Yb(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.07800749
_cell_length_b 14.07800749
_cell_length_c 3.86422700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 164.35415348
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Ba2Yb(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83237000
_cell_length_b 27.89397999
_cell_length_c 3.86422700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.4031972195372695,
1.9321135,
10.213198409115659
],
[
2.3935066860462375,
1.9321135,
3.3431777416785855
],
[
1.8983519527917534,
1.9321135,
13.817191820397122
],
[
3.5794489146982067,
6.803943954921702e-32,
11.975081450100719
],
[
0.217254990885... | [
[
3.7967039055835055,
0,
-0.5216313392057538
],
[
1.479445853774839e-15,
3.864227,
2.3661566133643897e-16
],
[
0,
0,
14.07800749
]
] | [
56,
56,
70,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.929793 | 0 | 0 | 65 | 65 | [
"Ba",
"Cu",
"O",
"Yb"
] |
mp-1105072 | mp-1105072 | Eu(GaS2)2 | # generated using pymatgen
data_Eu(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01484224
_cell_length_b 6.01484224
_cell_length_c 10.48102900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.33474209
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Eu(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07522200
_cell_length_b 10.38291801
_cell_length_c 10.48102900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.5340519714273144,
2.6217866322521854,
2.6202572500000003
],
[
1.5340519714273144,
2.6217866322521854,
7.86077175
],
[
-0.806516642563431,
3.986274510714778,
5.2405145
],
[
3.87462058541806,
1.2572987537895934,
5.2405145
],
[
-0.8021415263409196... | [
[
6.01484224,
0,
3.683028648296148e-16
],
[
-2.9467382971453704,
5.243573264504371,
3.683028648296148e-16
],
[
0,
0,
10.481029
]
] | [
63,
63,
31,
31,
31,
31,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.41404 | 0.2907 | 0.019274 | 66 | 66 | [
"Eu",
"Ga",
"S"
] |
mp-505212 | mp-505212 | Cs3AuO | # generated using pymatgen
data_Cs3AuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09816199
_cell_length_b 8.09816199
_cell_length_c 7.18785400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999989
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs3AuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09816199
_cell_length_b 8.09816199
_cell_length_c 7.18785400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.390890500000002,
5.905413742467952,
-2.130322749831954
],
[
1.7969635000000004,
1.1078002726072662,
1.9187663525407919
],
[
1.7969635000000008,
4.797620483074701,
4.049085034870226
],
[
5.3908905,
2.215593532000519,
-0.000004053334628032296
],
[
... | [
[
7.187854,
0,
4.4012911969192494e-16
],
[
2.685057165699278e-15,
7.013214015075219,
-4.049081008464403
],
[
0,
0,
8.09816199
]
] | [
55,
55,
55,
55,
55,
55,
79,
79,
8,
8
] | [
1,
1,
1
] | -0.873694 | 1.3632 | 0 | 194 | 194 | [
"Cs",
"Au",
"O"
] |
mp-1218119 | mp-1218119 | Ta6Mn(CS2)3 | # generated using pymatgen
data_Ta6Mn(CS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72884564
_cell_length_b 5.72884564
_cell_length_c 8.92143695
_cell_angle_alpha 83.88523464
_cell_angle_beta 83.88523464
_cell_angle_gamma 119.97964633
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ta6Mn(CS2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73060800
_cell_length_b 9.92163401
_cell_length_c 8.92143695
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.29675841
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.413553132454109,
4.276802408302866,
4.565879347222797
],
[
2.479376207889948,
1.029242266555361,
5.180925908843872
],
[
-0.4005234304749211,
2.654473018351355,
5.180925908843873
],
[
3.152359808932865,
2.2217653757367635,
2.5200341818523633
],
[
... | [
[
5.696251524109782,
0,
-0.6102384296518821
],
[
-2.9444151456518384,
4.876238394088118,
-0.6102384296518821
],
[
0,
0,
8.92143695
]
] | [
73,
73,
73,
73,
73,
73,
25,
6,
6,
6,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.064448 | 0 | 0.000856 | 12 | 12 | [
"C",
"Mn",
"S",
"Ta"
] |
mp-1080021 | mp-1080021 | Nb2B3 | # generated using pymatgen
data_Nb2B3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.93791911
_cell_length_b 9.93791911
_cell_length_c 3.14203000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.72472194
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb2B3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32754200
_cell_length_b 19.59531600
_cell_length_c 3.14203000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7855075000000006,
1.414440875149473,
8.329396267299598
],
[
2.356522500000001,
1.8661370946560571,
1.051437619990476
],
[
0.7855075000000009,
2.3049668873650635,
3.6356299334259785
],
[
2.3565225000000005,
0.9756110824404663,
5.745203953864095
],
[... | [
[
3.14203,
0,
1.923938491162479e-16
],
[
1.2559918129586772e-15,
3.28057796980553,
-0.5570852227099237
],
[
0,
0,
9.937919109999998
]
] | [
41,
41,
41,
41,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.747292 | 0 | 0 | 63 | 63 | [
"B",
"Nb"
] |
mp-777889 | mp-777889 | Li4Fe(TeO4)3 | # generated using pymatgen
data_Li4Fe(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21330900
_cell_length_b 5.48990358
_cell_length_c 7.55573303
_cell_angle_alpha 86.03091569
_cell_angle_beta 89.87545528
_cell_angle_gamma 89.89870257
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li4Fe(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21330900
_cell_length_b 5.48990358
_cell_length_c 7.55573303
_cell_angle_alpha 86.03091569
_cell_angle_beta 89.87545528
_cell_angle_gamma 89.89870257
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.199712839933104,
3.194022928731042,
2.217020620279207
],
[
2.6336387011880875,
0.2964991594903989,
6.12023672382561
],
[
0.03716649572379935,
3.244786730668988,
6.345480123724066
],
[
2.5785585193380696,
0.12825404183653186,
1.8808602052463808
],
[... | [
[
5.213296683461276,
0,
0.01133224129030633
],
[
0.008880007056948797,
5.4767290902951515,
0.3800012298484636
],
[
0,
0,
7.55573303
]
] | [
3,
3,
3,
3,
26,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.775325 | 0 | 0.070431 | 1 | 1 | [
"Fe",
"Li",
"O",
"Te"
] |
mp-540924 | mp-540924 | NbTeI3 | # generated using pymatgen
data_NbTeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89781600
_cell_length_b 7.46961400
_cell_length_c 13.70493885
_cell_angle_alpha 79.28107310
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbTeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46961400
_cell_length_b 7.89781600
_cell_length_c 13.70493885
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.71892690
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.4810971282737831,
5.034494400463999,
2.02616603365028
],
[
6.8581826428019195,
5.034494400463999,
3.4370209323533536
],
[
6.8581826428019195,
2.8633215995359995,
10.289490357353353
],
[
0.48109712827378326,
2.8633215995359995,
8.87863545865028
],
[... | [
[
7.339279771075703,
0,
-1.3892824589963668
],
[
-4.836017542327376e-16,
7.897816,
4.836017542327376e-16
],
[
0,
0,
13.70493885
]
] | [
41,
41,
41,
41,
52,
52,
52,
52,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.770303 | 0.5118 | 0 | 13 | 13 | [
"Nb",
"Te",
"I"
] |
mp-1072037 | mp-1072037 | HoCuGe | # generated using pymatgen
data_HoCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21871357
_cell_length_b 4.21871357
_cell_length_c 7.36740300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999327
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21871357
_cell_length_b 4.21871357
_cell_length_c 7.36740300
_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,
3.6837015
],
[
0,
0,
0
],
[
2.1093569995720256,
1.217837666342305,
5.525552250000001
],
[
-2.301386488469504e-16,
2.435675332684611,
1.8418507500000008
],
[
2.1093569995720256,
1.217837666342305,
1.841850750000001
],
[
-2.30... | [
[
4.21871399914405,
0,
1.1950644130101342e-15
],
[
-2.1093569995720256,
3.6535129990269155,
2.5832170350100016e-16
],
[
0,
0,
7.367403
]
] | [
67,
67,
29,
29,
32,
32
] | [
1,
1,
1
] | -0.679105 | 0 | 0.007001 | 194 | 194 | [
"Cu",
"Ge",
"Ho"
] |
mp-567220 | mp-567220 | Hf2SbP | # generated using pymatgen
data_Hf2SbP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80737571
_cell_length_b 3.80737571
_cell_length_c 13.21328300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999492
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf2SbP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80737571
_cell_length_b 3.80737571
_cell_length_c 13.21328300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7720286145140553e-16,
2.1981893348124895,
1.3492611802620011
],
[
1.9036880011730957,
1.0990946674062447,
7.9559026802620005
],
[
3.7720286145140553e-16,
2.1981893348124895,
5.257380319737999
],
[
1.9036880011730957,
1.0990946674062447,
11.864021819738... | [
[
3.807376002346191,
0,
1.0785418419631904e-15
],
[
-1.9036880011730957,
3.2972840022187335,
2.3313452382014406e-16
],
[
0,
0,
13.213283
]
] | [
72,
72,
72,
72,
51,
51,
15,
15
] | [
1,
1,
1
] | -1.030308 | 0 | 0 | 194 | 194 | [
"Hf",
"Sb",
"P"
] |
mp-1184093 | mp-1184093 | DyTh3 | # generated using pymatgen
data_DyTh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03132600
_cell_length_b 5.03132600
_cell_length_c 5.03132600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | # generated using pymatgen
data_DyTh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03132600
_cell_length_b 5.03132600
_cell_length_c 5.03132600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
0,
0,
0
],
[
2.515663,
2.515663,
3.080798640683428e-16
],
[
-1.540399320341714e-16,
2.515663,
2.515663
],
[
2.515663,
0,
2.515663
]
] | [
[
5.031326,
0,
3.080798640683428e-16
],
[
-3.080798640683428e-16,
5.031326,
3.080798640683428e-16
],
[
0,
0,
5.031326
]
] | [
66,
90,
90,
90
] | [
1,
1,
1
] | 0.034578 | 0 | 0.034578 | 221 | 221 | [
"Dy",
"Th"
] |
mp-21144 | mp-21144 | TbCoGe | # generated using pymatgen
data_TbCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26130300
_cell_length_b 6.95269600
_cell_length_c 7.16638600
_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_TbCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26130300
_cell_length_b 6.95269600
_cell_length_c 7.16638600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0653257499999997,
3.3856709387680004,
4.987518000560001
],
[
3.19597725,
3.567025061232,
2.1788679994400004
],
[
1.0653257499999995,
6.862018938768,
5.76206099944
],
[
3.19597725,
0.090677061232,
1.40432500056
],
[
3.19597725,
2.40664095692... | [
[
4.261303,
0,
2.6092955395735067e-16
],
[
-4.257298450922303e-16,
6.952696,
4.257298450922303e-16
],
[
0,
0,
7.166386
]
] | [
65,
65,
65,
65,
27,
27,
27,
27,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.6513 | 0 | 0 | 62 | 62 | [
"Co",
"Ge",
"Tb"
] |
mp-1079089 | mp-1079089 | Dy(SiIr)2 | # generated using pymatgen
data_Dy(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12809700
_cell_length_b 4.12809700
_cell_length_c 9.87145400
_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_Dy(SiIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12809700
_cell_length_b 4.12809700
_cell_length_c 9.87145400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.2638651944049479e-16,
2.0640485,
2.5167469402080003
],
[
2.0640485,
0,
7.354707059792
],
[
0,
0,
4.935727
],
[
2.0640485,
2.0640485,
4.935727
],
[
-1.2638651944049479e-16,
2.0640485,
8.577622267128
],
[
2.0640485,
0,
1.... | [
[
4.128097,
0,
2.5277303888098957e-16
],
[
-2.5277303888098957e-16,
4.128097,
2.5277303888098957e-16
],
[
0,
0,
9.871454
]
] | [
66,
66,
14,
14,
14,
14,
77,
77,
77,
77
] | [
1,
1,
1
] | -1.064349 | 0 | 0.028524 | 129 | 129 | [
"Dy",
"Ir",
"Si"
] |
mp-1245993 | mp-1245993 | Sr3RhN3 | # generated using pymatgen
data_Sr3RhN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72756905
_cell_length_b 7.72796473
_cell_length_c 5.35454400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.98482601
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr3RhN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72776689
_cell_length_b 7.72776689
_cell_length_c 5.35454400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.015908,
4.259094199546157,
4.554727064521034
],
[
4.015908,
0.6200650508022414,
5.27415379600116
],
[
4.015908,
1.8144642253588383,
1.764789299081271
],
[
1.3386360000000004,
2.4345426634348053,
-0.6893677983968863
],
[
1.3386359999999995,
... | [
[
5.354544,
0,
3.2787125852468324e-16
],
[
-4.098670479452183e-16,
6.693636862980962,
-3.8622097838758522
],
[
0,
0,
7.72756905
]
] | [
38,
38,
38,
38,
38,
38,
45,
45,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.61289 | 0 | 0.00347 | 176 | 176 | [
"N",
"Rh",
"Sr"
] |
mp-2072 | mp-2072 | KTe | # generated using pymatgen
data_KTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65870004
_cell_length_b 5.65870004
_cell_length_c 12.44790200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000048
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65870004
_cell_length_b 5.65870004
_cell_length_c 12.44790200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
0,
0,
0
],
[
0,
0,
6.223951
],
[
2.8293499994725075,
1.6335259996291902,
9.335926500000001
],
[
-1.9135248942878995e-16,
3.2670519992583813,
3.111975500000002
],
[
2.8293499994725075,
1.6335259996291902,
4.530550859822001
],
[
-1.... | [
[
5.658699998945016,
0,
1.6029792477071785e-15
],
[
-2.829349999472509,
4.900577998887572,
3.4649544456604997e-16
],
[
0,
0,
12.447902
]
] | [
19,
19,
19,
19,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.049814 | 0.6709 | 0 | 194 | 194 | [
"K",
"Te"
] |
mp-5620 | mp-5620 | TmB2Ru3 | # generated using pymatgen
data_TmB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48562696
_cell_length_b 5.48562696
_cell_length_c 3.03126200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998743
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48562696
_cell_length_b 5.48562696
_cell_length_c 3.03126200
_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
],
[
3.0312620000000012,
3.1671286031898283,
-6.948296061668607e-7
],
[
3.0312620000000003,
1.5835643015949141,
2.7428131325851974
],
[
1.5156310000000008,
2.375346452392371,
1.3714062188777953
],
[
1.5156310000000004,
2.3753464523923... | [
[
3.031262,
0,
1.856112652838502e-16
],
[
1.818835415347321e-15,
4.750692904784742,
-2.7428145222444096
],
[
0,
0,
5.48562696
]
] | [
69,
5,
5,
44,
44,
44
] | [
1,
1,
1
] | -0.485163 | 0 | 0 | 191 | 191 | [
"Tm",
"B",
"Ru"
] |
mp-1103397 | mp-1103397 | BaSnF4 | # generated using pymatgen
data_BaSnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42254400
_cell_length_b 4.42254400
_cell_length_c 11.21451000
_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_BaSnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42254400
_cell_length_b 4.42254400
_cell_length_c 11.21451000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3540135884220832e-16,
2.211272,
7.091125319670001
],
[
2.211272,
0,
4.12338468033
],
[
-1.3540135884220832e-16,
2.211272,
1.4431280048400001
],
[
2.211272,
0,
9.77138199516
],
[
0,
0,
9.11689197705
],
[
2.211272,
2.211272,
... | [
[
4.422544,
0,
2.7080271768441663e-16
],
[
-2.7080271768441663e-16,
4.422544,
2.7080271768441663e-16
],
[
0,
0,
11.21451
]
] | [
56,
56,
50,
50,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.379664 | 3.8059 | 0 | 129 | 129 | [
"Ba",
"F",
"Sn"
] |
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