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-312 | mp-312 | ThIr5 | # generated using pymatgen
data_ThIr5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33969070
_cell_length_b 5.33969070
_cell_length_c 4.36614000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000871
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThIr5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33969070
_cell_length_b 5.33969070
_cell_length_c 4.36614000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.1802985681694334e-15,
3.082871592457623,
4.6865254252645074e-7
],
[
5.901492840847169e-16,
1.541435796228812,
2.669845584326271
],
[
2.1830700000000007,
2.3121536943432175,
1.334923026489407
],
[
2.1830700000000007,
2.312153694... | [
[
4.36614,
0,
2.6734896878146124e-16
],
[
1.77044785225415e-15,
4.624307388686434,
-2.669844647021186
],
[
0,
0,
5.3396907
]
] | [
90,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.445713 | 0 | 0 | 191 | 191 | [
"Ir",
"Th"
] |
mp-1222104 | mp-1222104 | Mn4Co4Si3Ge | # generated using pymatgen
data_Mn4Co4Si3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68315000
_cell_length_b 5.76509300
_cell_length_c 6.92043148
_cell_angle_alpha 89.68515621
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Mn4Co4Si3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76509300
_cell_length_b 3.68315000
_cell_length_c 6.92043148
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.31484379
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-1.8902807187932724e-16,
3.087062686334312,
4.7725666335120644
],
[
-7.75057349380374e-18,
0.12657647085184057,
5.673317873103815
],
[
1.8415749999999997,
2.757690600837035,
2.1552003790989374
],
[
1.8415749999999995,
5.614470124109916,
1.303145810901894... | [
[
3.68315,
0,
2.255278929139787e-16
],
[
-3.5300480478246223e-16,
5.765005959730396,
0.031679376919947745
],
[
0,
0,
6.92043148
]
] | [
25,
25,
25,
25,
27,
27,
27,
27,
14,
14,
14,
32
] | [
1,
1,
1
] | -0.38975 | 0 | 0 | 6 | 6 | [
"Co",
"Ge",
"Mn",
"Si"
] |
mp-8382 | mp-8382 | CePO4 | # generated using pymatgen
data_CePO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19048107
_cell_length_b 7.19048107
_cell_length_c 6.48746000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999141
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CePO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19048107
_cell_length_b 7.19048107
_cell_length_c 6.48746000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.162486666666669,
6.227139811063102,
-9.335963131462677e-7
],
[
4.324973333333334,
3.113569905531551,
-1.7976207342981558
],
[
6.4874600000000004,
3.113569905531551,
1.7976198007018436
],
[
5.406214504180002,
6.227139811063102,
-9.335963127021785e-7
]... | [
[
6.48746,
0,
3.9724235617982436e-16
],
[
2.384103256447807e-15,
6.227139811063102,
-3.5952414685963126
],
[
0,
0,
7.190481069999999
]
] | [
58,
58,
58,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.405152 | 0.1687 | 0 | 180 | 180 | [
"Ce",
"O",
"P"
] |
mp-1217567 | mp-1217567 | TbCuGe | # generated using pymatgen
data_TbCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74440100
_cell_length_b 4.24214935
_cell_length_c 4.24307197
_cell_angle_alpha 119.99324305
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24259669
_cell_length_b 4.24259669
_cell_length_c 3.74440100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.124856215517816e-20,
0.00018370296093550968,
0.00027584440709107615
],
[
1.8722005,
1.224686406236731,
2.1221877679380077
],
[
1.8722004999999997,
2.448889061342999,
0.00014013919109916512
]
] | [
[
3.744401,
0,
2.292784349687074e-16
],
[
-2.249712431035632e-16,
3.6740592187101937,
-2.120641404178477
],
[
0,
0,
4.24307197
]
] | [
65,
29,
32
] | [
1,
1,
1
] | -0.642197 | 0 | 0.0469 | 187 | 187 | [
"Cu",
"Ge",
"Tb"
] |
mp-22330 | mp-22330 | TlVO3 | # generated using pymatgen
data_TlVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30566900
_cell_length_b 5.92083600
_cell_length_c 11.35166200
_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_TlVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30566900
_cell_length_b 5.92083600
_cell_length_c 11.35166200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.4193388550839997,
4.440627,
10.262197591211999
],
[
0.4193388550839999,
1.480209,
6.765295408788
],
[
4.886330144916,
1.480209,
1.0894644087880003
],
[
4.886330144916,
4.440627,
4.586366591212
],
[
2.8737625571599996,
4.440627,
7.593228... | [
[
5.305669,
0,
3.2487852790926694e-16
],
[
-3.625466427838209e-16,
5.920836,
3.625466427838209e-16
],
[
0,
0,
11.351662
]
] | [
81,
81,
81,
81,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.010432 | 3.0073 | 0.006314 | 57 | 57 | [
"O",
"Tl",
"V"
] |
mp-1184499 | mp-1184499 | GdErIr2 | # generated using pymatgen
data_GdErIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85347064
_cell_length_b 4.85347064
_cell_length_c 4.85347064
_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_GdErIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86384400
_cell_length_b 6.86384400
_cell_length_c 6.86384400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.401065081643649,
0.9907145086404582,
2.4267353199999993
],
[
4.203228870761919,
2.972131637394826,
7.28020596
],
[
0,
0,
0
],
[
2.8021637891182682,
1.981417128754367,
4.85347064
]
] | [
[
4.203228870761919,
0,
2.4267353199999997
],
[
1.4010762902539724,
3.9628421831931013,
2.42673532
],
[
0,
0,
4.85347064
]
] | [
64,
68,
77,
77
] | [
1,
1,
1
] | -0.819237 | 0 | 0 | 225 | 225 | [
"Er",
"Gd",
"Ir"
] |
mp-19279 | mp-19279 | Li2MnO2 | # generated using pymatgen
data_Li2MnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22602800
_cell_length_b 3.22602783
_cell_length_c 5.33402600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000179
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2MnO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22602791
_cell_length_b 3.22602791
_cell_length_c 5.33402600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.13333335960901e-7,
1.8625481019360948,
3.3695842345900004
],
[
1.6130139705252213,
0.9312740509680474,
1.9644310973580008
],
[
0,
0,
0
],
[
1.6130139705252213,
0.9312740509680474,
4.020778130748
],
[
1.13333335960901e-7,
1.8625481019360948,... | [
[
3.226027827717106,
0,
9.13859307141304e-16
],
[
-1.613013743858549,
2.7938221529041423,
1.975372327984891e-16
],
[
0,
0,
5.334026
]
] | [
3,
3,
25,
8,
8
] | [
1,
1,
1
] | -2.022098 | 0 | 0.009616 | 164 | 164 | [
"Li",
"Mn",
"O"
] |
mp-1111212 | mp-1111212 | K2RbInCl6 | # generated using pymatgen
data_K2RbInCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93983759
_cell_length_b 7.93983759
_cell_length_c 7.93983759
_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_K2RbInCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.22862600
_cell_length_b 11.22862600
_cell_length_c 11.22862600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.292033684954205,
1.6207125613391093,
3.969918795000001
],
[
6.876101054862613,
4.862137684017326,
11.909756385
],
[
4.584067369908409,
3.2414251226782174,
7.93983759
],
[
0,
0,
0
],
[
3.328156680372494,
5.017551052949256,
5.764536465954... | [
[
6.876101054862613,
0,
3.9699187950000008
],
[
2.2920336849542045,
6.482850245356435,
3.9699187950000003
],
[
0,
0,
7.939837589999999
]
] | [
19,
19,
37,
49,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.934381 | 3.7408 | 0.074851 | 225 | 225 | [
"Cl",
"In",
"K",
"Rb"
] |
mp-569544 | mp-569544 | ZrTe | # generated using pymatgen
data_ZrTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75030440
_cell_length_b 3.75030440
_cell_length_c 7.93642300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000709
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75030440
_cell_length_b 3.75030440
_cell_length_c 7.93642300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
0,
0,
0
],
[
0,
0,
3.9682115
],
[
1.875151999048725,
1.0826196661146072,
5.95231725
],
[
2.312852132739999e-16,
2.1652393322292145,
1.9841057500000003
]
] | [
[
3.75030399809745,
0,
1.062374658961292e-15
],
[
-1.8751519990487253,
3.2478589983438213,
2.2963991396441174e-16
],
[
0,
0,
7.936423
]
] | [
40,
40,
52,
52
] | [
1,
1,
1
] | -1.05355 | 0 | 0.055074 | 194 | 194 | [
"Zr",
"Te"
] |
mp-1184393 | mp-1184393 | Gd2IrRu | # generated using pymatgen
data_Gd2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87175783
_cell_length_b 4.87175783
_cell_length_c 4.87175783
_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_Gd2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88970600
_cell_length_b 6.88970600
_cell_length_c 6.88970600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.219066041865751,
2.9833302084771587,
7.307636745000001
],
[
1.4063553472885832,
0.9944434028257186,
2.435878915
],
[
2.8127106945771674,
1.988886805651439,
4.87175783
],
[
0,
0,
0
]
] | [
[
4.219066041865751,
0,
2.4358789150000004
],
[
1.4063553472885837,
3.977773611302878,
2.4358789150000004
],
[
0,
0,
4.87175783
]
] | [
64,
64,
77,
44
] | [
1,
1,
1
] | -0.524402 | 0 | 0 | 225 | 225 | [
"Gd",
"Ir",
"Ru"
] |
mp-546621 | mp-546621 | ErBi2BrO4 | # generated using pymatgen
data_ErBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89870600
_cell_length_b 3.89870600
_cell_length_c 9.28695900
_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_ErBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89870600
_cell_length_b 3.89870600
_cell_length_c 9.28695900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
1.9493529999999997,
1.949353,
6.7932897780329995
],
[
1.9493529999999997,
1.949353,
2.493669221967
],
[
0,
0,
4.6434795
],
[
1.949353,
0,
7.921534566066
],
[
1.949353,
0,
1.365424433934
],
[
-1.1936344... | [
[
3.898706,
0,
2.3872689118582903e-16
],
[
-2.3872689118582903e-16,
3.898706,
2.3872689118582903e-16
],
[
0,
0,
9.286959
]
] | [
68,
83,
83,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.42372 | 1.4237 | 0 | 123 | 123 | [
"Er",
"Bi",
"Br",
"O"
] |
mp-37014 | mp-37014 | GdPaO4 | # generated using pymatgen
data_GdPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63930764
_cell_length_b 6.63930764
_cell_length_c 6.63930764
_cell_angle_alpha 131.59786421
_cell_angle_beta 131.59786421
_cell_angle_gamma 70.86490300
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdPaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44343600
_cell_length_b 5.44343600
_cell_length_c 10.81941000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9810539838580496,
2.4313390194012388,
-2.2314823397553836
],
[
0.4890680319401367,
3.647008529101859,
1.0881714801210487
],
[
0,
0,
0
],
[
3.4730399357759634,
1.2156695097006194,
1.0881714803681826
],
[
3.4525498826381447,
4.32415103403922,... | [
[
4.965025887693876,
0,
-2.23148233950825
],
[
-1.0029179199777762,
4.862678038802478,
-2.231482340002518
],
[
0,
0,
6.639307639999999
]
] | [
64,
64,
91,
91,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -4.146648 | 0 | 0 | 141 | 141 | [
"Gd",
"O",
"Pa"
] |
mp-4025 | mp-4025 | TmNiSb | # generated using pymatgen
data_TmNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44901122
_cell_length_b 4.44901122
_cell_length_c 4.44901122
_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_TmNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29185201
_cell_length_b 6.29185201
_cell_length_c 6.29185201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5686378254946662,
1.8163012248195451,
4.449011220000001
],
[
3.8529567382419985,
2.7244518372293185,
6.673516830000001
],
[
0,
0,
0
]
] | [
[
3.852956738241998,
0,
2.2245056100000005
],
[
1.284318912747333,
3.632602449639091,
2.2245056100000005
],
[
0,
0,
4.44901122
]
] | [
69,
28,
51
] | [
1,
1,
1
] | -0.964494 | 0.3138 | 0 | 216 | 216 | [
"Tm",
"Ni",
"Sb"
] |
mp-1222012 | mp-1222012 | MgBe4Cu | # generated using pymatgen
data_MgBe4Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41763830
_cell_length_b 4.41763830
_cell_length_c 4.41763830
_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_MgBe4Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24748400
_cell_length_b 6.24748400
_cell_length_c 6.24748400
_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
],
[
2.550524661687402,
3.140444497109501,
4.4176383
],
[
1.9202798156857974,
1.3578428794470805,
3.3260222055167996
],
[
1.9202798156857974,
1.357842879447081,
5.5092543944832
],
[
3.811014353690609,
1.3578428794470805,
4.4176383... | [
[
3.8257869925311017,
0,
2.2088191499999996
],
[
1.2752623308437014,
3.606986567725372,
2.2088191499999996
],
[
0,
0,
4.4176383
]
] | [
12,
4,
4,
4,
4,
29
] | [
1,
1,
1
] | -0.023687 | 0 | 0.049701 | 216 | 216 | [
"Be",
"Cu",
"Mg"
] |
mp-7030 | mp-7030 | LaSiNi | # generated using pymatgen
data_LaSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60797294
_cell_length_b 7.60797294
_cell_length_c 7.60797294
_cell_angle_alpha 148.09736403
_cell_angle_beta 148.09736403
_cell_angle_gamma 45.74165738
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaSiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18165400
_cell_length_b 4.18165400
_cell_length_c 14.01971999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7757062982063077,
3.0125421073380134,
2.103199098729916
],
[
2.0169002952697808,
0.007140833426812992,
-0.5515830893838322
],
[
1.2237731526516715,
1.328191010185522,
4.281530661028157
],
[
0.13649458705216846,
2.3299914348225887,
0.4775441909870699
... | [
[
4.0206416997350365,
0,
-1.1492042817629915
],
[
-0.32847256266297586,
4.007201698548268,
-1.149204281927338
],
[
0,
0,
7.60797294
]
] | [
57,
57,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.701503 | 0 | 0 | 109 | 109 | [
"La",
"Ni",
"Si"
] |
mp-1188289 | mp-1188289 | Cs3Re2Cl10O | # generated using pymatgen
data_Cs3Re2Cl10O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.38746756
_cell_length_b 10.38746756
_cell_length_c 10.38746756
_cell_angle_alpha 137.02309131
_cell_angle_beta 137.02309131
_cell_angle_gamma 62.40252362
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Cs3Re2Cl10O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61014400
_cell_length_b 7.61014400
_cell_length_c 17.76990000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.03651630517753,
1.7489034158260426,
2.4060335366638292
],
[
0.9472017913151707,
5.246710247478128,
2.4060335374271036
],
[
2.9918590482463503,
3.4978068316520856,
-2.787700242954533
],
[
5.365971007646985,
6.273400499931975,
3.2428975175366532
],
[... | [
[
7.0811735621087095,
0,
-2.7877002437178073
],
[
-1.0974554656160092,
6.995613663304172,
-2.787700242191259
],
[
0,
0,
10.38746756
]
] | [
55,
55,
55,
75,
75,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
8
] | [
1,
1,
1
] | -1.719234 | 0 | 0.010858 | 139 | 139 | [
"Cl",
"Cs",
"O",
"Re"
] |
mp-984335 | mp-984335 | PmErIn2 | # generated using pymatgen
data_PmErIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39263673
_cell_length_b 5.39263673
_cell_length_c 5.39263673
_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_PmErIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62634000
_cell_length_b 7.62634000
_cell_length_c 7.62634000
_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
],
[
3.1134402677073645,
2.201534726115137,
5.392636730000001
],
[
4.670160401561046,
3.302302089172705,
8.088955095000001
],
[
1.5567201338536822,
1.1007673630575698,
2.6963183650000015
]
] | [
[
4.670160401561045,
0,
2.6963183650000007
],
[
1.5567201338536818,
4.403069452230273,
2.6963183650000007
],
[
0,
0,
5.3926367299999995
]
] | [
61,
68,
49,
49
] | [
1,
1,
1
] | -0.45951 | 0 | 0 | 225 | 225 | [
"Er",
"In",
"Pm"
] |
mp-1018715 | mp-1018715 | Hf5Pb | # generated using pymatgen
data_Hf5Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19814100
_cell_length_b 3.19814100
_cell_length_c 13.63347800
_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_Hf5Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19814100
_cell_length_b 3.19814100
_cell_length_c 13.63347800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5990705,
1.5990705,
4.578844486734001
],
[
1.5990705,
1.5990705,
9.054633513266001
],
[
0,
0,
2.4383748072560003
],
[
0,
0,
11.195103192744
],
[
0,
0,
6.816739
],
[
1.5990705,
1.5990705,
1.9582965694359578e-16
]
] | [
[
3.198141,
0,
1.9582965694359578e-16
],
[
-1.9582965694359578e-16,
3.198141,
1.9582965694359578e-16
],
[
0,
0,
13.633478
]
] | [
72,
72,
72,
72,
72,
82
] | [
1,
1,
1
] | 0.036759 | 0 | 0.048561 | 123 | 123 | [
"Hf",
"Pb"
] |
mp-570692 | mp-570692 | In5B4Ir9 | # generated using pymatgen
data_In5B4Ir9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64561971
_cell_length_b 5.64561971
_cell_length_c 10.41326300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999655
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_In5B4Ir9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64561971
_cell_length_b 5.64561971
_cell_length_c 10.41326300
_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
],
[
-8.577283327223033e-16,
3.2595000026533296,
5.206631500000001
],
[
0,
0,
3.57601864683
],
[
0,
0,
6.837244353170001
],
[
2.8228100022003058,
1.6297500013266648,
5.206631500000001
],
[
-8.577283327223033e-16,
3.259... | [
[
5.645620004400612,
0,
1.5992739868135614e-15
],
[
-2.822810002200308,
4.889250003979995,
3.4569450535273544e-16
],
[
0,
0,
10.413263
]
] | [
49,
49,
49,
49,
49,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.215182 | 0 | 0 | 189 | 189 | [
"B",
"In",
"Ir"
] |
mp-898 | mp-898 | HoAl3 | # generated using pymatgen
data_HoAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.49603728
_cell_length_b 12.49603728
_cell_length_c 12.49603769
_cell_angle_alpha 28.16172366
_cell_angle_beta 28.16172366
_cell_angle_gamma 28.16172483
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HoAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08034792
_cell_length_b 6.08034792
_cell_length_c 35.97841948
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.196054083804157,
3.1258242038857267,
4.276432737476577
],
[
3.464902151492968,
2.0844038253934127,
11.178193999248723
],
[
7.526492221860495,
4.527761100635982,
7.481473280437962
],
[
1.134464013436629,
0.6824669286431574,
7.973153456287341
],
[
... | [
[
5.897653576084227,
0,
1.4792945233626504
],
[
2.7633026592128975,
5.21022802927914,
1.4792945233626504
],
[
0,
0,
12.49603769
]
] | [
67,
67,
67,
67,
67,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.420479 | 0 | 0.001692 | 166 | 166 | [
"Al",
"Ho"
] |
mp-1185966 | mp-1185966 | MgSc3 | # generated using pymatgen
data_MgSc3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26158435
_cell_length_b 3.26158435
_cell_length_c 10.62316000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000702
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgSc3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26158435
_cell_length_b 3.26158435
_cell_length_c 10.62316000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6307920019611026,
0.9415383345299342,
5.311580000000001
],
[
-3.7577200646697207e-16,
1.8830766690598688,
2.5776141655600004
],
[
1.6307920019611026,
0.9415383345299342,
6.825258486451999e-16
],
[
-3.7577200646697207e-16,
1.8830766690598688,
8.04554583... | [
[
3.2615840039222053,
0,
9.239315521083847e-16
],
[
-1.6307920019611029,
2.8246150035898023,
1.9971444171883e-16
],
[
0,
0,
10.62316
]
] | [
12,
21,
21,
21
] | [
1,
1,
1
] | 0.024706 | 0 | 0.053782 | 187 | 187 | [
"Mg",
"Sc"
] |
mp-1224941 | mp-1224941 | FeMo2 | # generated using pymatgen
data_FeMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78931941
_cell_length_b 6.63294400
_cell_length_c 2.66375310
_cell_angle_alpha 81.87111784
_cell_angle_beta 75.27374355
_cell_angle_gamma 22.85513861
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | # generated using pymatgen
data_FeMo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16122400
_cell_length_b 4.28823800
_cell_length_c 12.88372800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0.6052145677345571,
0.8453328821540803,
4.237146516574787
],
[
1.1820245442621506,
1.6509916780724803,
1.6424866443312918
]
] | [
[
2.636989054053729,
0,
-0.3766554213134659
],
[
-0.8497499420570209,
2.4963245602265602,
-0.3766554177804563
],
[
0,
0,
6.632944000000001
]
] | [
26,
42,
42
] | [
1,
1,
1
] | 0.063711 | 0 | 0.066171 | 69 | 69 | [
"Fe",
"Mo"
] |
mp-1218149 | mp-1218149 | SrNbNO2 | # generated using pymatgen
data_SrNbNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08386600
_cell_length_b 4.08386600
_cell_length_c 4.10858700
_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_SrNbNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08386600
_cell_length_b 4.08386600
_cell_length_c 4.10858700
_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
],
[
2.041933,
2.041933,
2.0542935000000004
],
[
2.041933,
2.041933,
2.500646712523353e-16
],
[
2.041933,
0,
2.0542935
],
[
-1.2503233562616764e-16,
2.041933,
2.0542935
]
] | [
[
4.083866,
0,
2.500646712523353e-16
],
[
-2.500646712523353e-16,
4.083866,
2.500646712523353e-16
],
[
0,
0,
4.108587
]
] | [
38,
41,
7,
8,
8
] | [
1,
1,
1
] | -2.478445 | 0.1317 | 0.071214 | 123 | 123 | [
"N",
"Nb",
"O",
"Sr"
] |
mp-1552 | mp-1552 | Mo2C | # generated using pymatgen
data_Mo2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75410500
_cell_length_b 5.24148100
_cell_length_c 6.07648500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo... | # generated using pymatgen
data_Mo2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75410500
_cell_length_b 5.24148100
_cell_length_c 6.07648500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo... | [
[
1.1718868825,
0.41647235581700004,
5.3317935337949995
],
[
3.5489393825,
4.825008644183001,
3.7829339662050008
],
[
1.2051656174999998,
3.037212855817,
3.7829339662050003
],
[
3.5822181174999996,
2.204268144183,
5.331793533795
],
[
1.171886882499... | [
[
4.754105,
0,
2.9110497355302136e-16
],
[
-3.2094814647208343e-16,
5.241481,
3.2094814647208343e-16
],
[
0,
0,
6.076485
]
] | [
42,
42,
42,
42,
42,
42,
42,
42,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.113182 | 0 | 0 | 60 | 60 | [
"Mo",
"C"
] |
mp-865899 | mp-865899 | Ti3Os | # generated using pymatgen
data_Ti3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46437240
_cell_length_b 4.46437240
_cell_length_c 4.46437240
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Ti3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31357600
_cell_length_b 6.31357600
_cell_length_c 6.31357600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
3.866259910354104,
2.73385860044108,
6.696558600000001
],
[
1.2887533034513678,
0.9112862001470262,
2.2321862
],
[
2.5775066069027357,
1.8225724002940533,
4.4643724
],
[
0,
0,
0
]
] | [
[
3.8662599103541035,
0,
2.2321862000000006
],
[
1.288753303451368,
3.6451448005881066,
2.2321862000000006
],
[
0,
0,
4.4643724
]
] | [
22,
22,
22,
76
] | [
1,
1,
1
] | -0.342248 | 0 | 0.011282 | 225 | 225 | [
"Ti",
"Os"
] |
mp-763362 | mp-763362 | LiMnF3 | # generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25899800
_cell_length_b 5.41406700
_cell_length_c 8.44338600
_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_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25899800
_cell_length_b 5.41406700
_cell_length_c 8.44338600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7180131953380005,
0.70696886886,
0.044142022008000215
],
[
0.08851419533799978,
3.4140023688600003,
4.177550977992
],
[
2.7180131953380005,
2.0000646311400003,
4.265835022008001
],
[
0.0885141953379997,
4.70709813114,
8.399243977992
],
[
2.9074... | [
[
5.258998,
0,
3.2202075337111663e-16
],
[
-3.315159910959657e-16,
5.414067,
3.315159910959657e-16
],
[
0,
0,
8.443386
]
] | [
3,
3,
3,
3,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.969607 | 3.383 | 0.077766 | 33 | 33 | [
"F",
"Li",
"Mn"
] |
mp-1226480 | mp-1226480 | CeUSi4 | # generated using pymatgen
data_CeUSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63693668
_cell_length_b 7.63693668
_cell_length_c 7.63693668
_cell_angle_alpha 149.68824854
_cell_angle_beta 149.68824854
_cell_angle_gamma 43.39921322
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeUSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99329200
_cell_length_b 3.99329200
_cell_length_c 14.19149201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7515043567708072,
2.883007254488838,
2.774438404917212
],
[
0,
0,
0
],
[
2.5177279702052306,
0.6355685592762463,
1.6581274346616321
],
[
2.0765557711125457,
2.2349341317474565,
0.02938758355319191
],
[
3.122472018977908,
1.2864362770496462,... | [
[
3.8543978135019503,
0,
-1.0440299354206917
],
[
-0.28279346213957385,
3.8440096726517843,
-1.0440299349701525
],
[
0,
0,
7.636936679999999
]
] | [
58,
92,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.435702 | 0 | 0.023346 | 119 | 119 | [
"Ce",
"Si",
"U"
] |
mp-754140 | mp-754140 | CaSeO3 | # generated using pymatgen
data_CaSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46070000
_cell_length_b 6.49213200
_cell_length_c 8.44653700
_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_CaSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46070000
_cell_length_b 6.49213200
_cell_length_c 8.44653700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.987642168360526e-16,
3.246066,
1.987642168360526e-16
],
[
-1.987642168360526e-16,
3.246066,
4.2232685
],
[
2.73035,
0,
1.6718571940259878e-16
],
[
2.73035,
0,
4.2232685
],
[
0.09708032459999998,
0.16649721727199998,
6.3349027499999995
... | [
[
5.4607,
0,
3.3437143880519757e-16
],
[
-3.975284336721052e-16,
6.492132,
3.975284336721052e-16
],
[
0,
0,
8.446537
]
] | [
20,
20,
20,
20,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.294999 | 4.1419 | 0.011928 | 62 | 62 | [
"Ca",
"O",
"Se"
] |
mp-1078991 | mp-1078991 | ErTe3 | # generated using pymatgen
data_ErTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.11046736
_cell_length_b 13.11046736
_cell_length_c 4.34013600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.95687836
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33743400
_cell_length_b 25.85970000
_cell_length_c 4.34013600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7260804015407827,
3.255102,
4.328877709323948
],
[
3.551598605044591,
1.0850340000000003,
8.064096780855726
],
[
3.958555597336092,
3.255102,
10.49036672127257
],
[
0.31912340924928256,
1.0850340000000003,
1.9026077689071041
],
[
2.458463400985... | [
[
4.277679006585373,
0,
-0.717492869820326
],
[
1.6616508838686016e-15,
4.340136,
2.6575668301320984e-16
],
[
0,
0,
13.11046736
]
] | [
68,
68,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.206574 | 0 | 0 | 63 | 63 | [
"Er",
"Te"
] |
mp-567338 | mp-567338 | Pr(SiPt)2 | # generated using pymatgen
data_Pr(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84613634
_cell_length_b 5.84613634
_cell_length_c 5.84613634
_cell_angle_alpha 137.20139852
_cell_angle_beta 137.20139852
_cell_angle_gamma 62.12832225
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Pr(SiPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26610600
_cell_length_b 4.26610600
_cell_length_c 10.01548399
_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
],
[
1.2757441137355785,
1.4893287288243724,
3.2554322441777326
],
[
2.0862725356316205,
2.4355555240425386,
-0.5224050293765894
],
[
0.5355115883694629,
2.943663189650183,
1.366513607502318
],
[
2.826505060997736,
0.9812210632167278,... | [
[
3.972001797311872,
0,
-1.5565545628029234
],
[
-0.6099851479446736,
3.9248842528669114,
-1.5565545623959351
],
[
0,
0,
5.84613634
]
] | [
59,
14,
14,
78,
78
] | [
1,
1,
1
] | -1.020585 | 0 | 0 | 139 | 139 | [
"Pr",
"Pt",
"Si"
] |
mp-1210585 | mp-1210585 | Mg(ZnSb)2 | # generated using pymatgen
data_Mg(ZnSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38520841
_cell_length_b 4.38520841
_cell_length_c 7.23605000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000616
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mg(ZnSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38520841
_cell_length_b 4.38520841
_cell_length_c 7.23605000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.1926040008501984,
1.2659006672717001,
2.7427885722500007
],
[
-1.5899511338716884e-15,
2.5318013345434007,
4.49326142775
],
[
2.1926040008501984,
1.2659006672717001,
5.541888085600001
],
[
-1.5899511338716884e-15,
2.53180133454... | [
[
4.3852080017003985,
0,
1.2422283253955388e-15
],
[
-2.1926040008502006,
3.7977020018151,
2.685165721450277e-16
],
[
0,
0,
7.23605
]
] | [
12,
30,
30,
51,
51
] | [
1,
1,
1
] | -0.197826 | 0 | 0.014724 | 164 | 164 | [
"Mg",
"Sb",
"Zn"
] |
mp-759825 | mp-759825 | BiOF | # generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98287900
_cell_length_b 5.93697900
_cell_length_c 8.20815100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi... | # generated using pymatgen
data_BiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98287900
_cell_length_b 5.93697900
_cell_length_c 8.20815100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi... | [
[
0.9957197499999999,
1.753379882028,
0.9284896248180002
],
[
2.9871592499999995,
4.721869382028,
3.175585875182001
],
[
0.9957197499999999,
1.215109617972,
5.032565124818001
],
[
2.9871592499999995,
4.183599117971999,
7.279661375182001
],
[
2.9871... | [
[
3.982879,
0,
2.4388100093706055e-16
],
[
-3.635351164477527e-16,
5.936979,
3.635351164477527e-16
],
[
0,
0,
8.208151
]
] | [
83,
83,
83,
83,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.180651 | 2.5866 | 0.035304 | 62 | 62 | [
"Bi",
"F",
"O"
] |
mp-1229133 | mp-1229133 | CsPHO3F | # generated using pymatgen
data_CsPHO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52092307
_cell_length_b 6.01496820
_cell_length_c 8.15725991
_cell_angle_alpha 66.34130691
_cell_angle_beta 99.04090869
_cell_angle_gamma 91.29513625
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsPHO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52092307
_cell_length_b 6.01496820
_cell_length_c 7.95875978
_cell_angle_alpha 110.14950358
_cell_angle_beta 98.27802434
_cell_angle_gamma 91.29513625
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.865092851225978,
4.8664510629816915,
3.5260428881259926
],
[
2.1594657861023925,
0.7633048218951398,
1.5658510509566947
],
[
4.319907006263466,
3.540271988204795,
-0.0960298346990931
],
[
0.7046516310649034,
2.089483896672036,
5.1879237737817805
],
... | [
[
5.463401034933538,
0,
-0.7948840647197395
],
[
-0.43884239760516813,
5.629755884876831,
-2.071981774478262
],
[
0,
0,
7.958759778280688
]
] | [
55,
55,
15,
15,
1,
1,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.492584 | 5.1985 | 0 | 2 | 2 | [
"Cs",
"F",
"H",
"O",
"P"
] |
mp-1206051 | mp-1206051 | NdAl2Ni | # generated using pymatgen
data_NdAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82519429
_cell_length_b 5.82519429
_cell_length_c 6.90388300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.02728078
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07745400
_cell_length_b 10.91356600
_cell_length_c 6.90388300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.015828519050683e-15,
4.867570487192129,
5.177912250000001
],
[
2.038727000631699,
0.5892125150119967,
1.7259707500000008
],
[
-7.558519968199999e-16,
1.846979169888039,
6.5123776028360005
],
[
2.0387270006316975,
3.609803832316086,
0.39150539716400107... | [
[
4.077454001263398,
0,
1.1550487123764087e-15
],
[
-2.038727000631701,
5.4567830022041255,
3.566902770829969e-16
],
[
0,
0,
6.903883
]
] | [
60,
60,
13,
13,
13,
13,
28,
28
] | [
1,
1,
1
] | -0.58614 | 0 | 0 | 63 | 63 | [
"Al",
"Nd",
"Ni"
] |
mp-1186227 | mp-1186227 | Nb3CoSe6 | # generated using pymatgen
data_Nb3CoSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07761973
_cell_length_b 6.07761973
_cell_length_c 12.34613700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999703
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nb3CoSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07761973
_cell_length_b 6.07761973
_cell_length_c 12.34613700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.0388100014168358,
1.7544576673204078,
6.169154774571002
],
[
3.0388100014168358,
1.7544576673204078,
0.003913725429000046
],
[
3.2210830299849108e-15,
3.508915334640815,
6.176982225429
],
[
3.2210830299849108e-15,
3.508915334640815,
12.342223274571001
... | [
[
6.077620002833671,
0,
1.7216496265588792e-15
],
[
-3.038810001416833,
5.263373001961223,
3.7214687743896506e-16
],
[
0,
0,
12.346137
]
] | [
41,
41,
41,
41,
41,
41,
27,
27,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.04389 | 0 | 0.011008 | 182 | 182 | [
"Co",
"Nb",
"Se"
] |
mp-1518526 | mp-1518526 | Sr2ZrTiO6 | # generated using pymatgen
data_Sr2ZrTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74917902
_cell_length_b 5.74917902
_cell_length_c 5.74917902
_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_Sr2ZrTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13056694
_cell_length_b 8.13056694
_cell_length_c 8.13056694
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.978935082224524,
3.5206387597285618,
8.62376853
],
[
1.6596450274081755,
1.1735462532428562,
2.8745895100000016
],
[
3.31929005481635,
2.3470925064857093,
5.7491790200000015
],
[
0,
0,
0
],
[
2.4633818048507696,
3.5575295617340523,
4.26... | [
[
4.978935082224523,
0,
2.8745895099999994
],
[
1.6596450274081755,
4.694185012971414,
2.8745895099999994
],
[
0,
0,
5.74917902
]
] | [
38,
38,
40,
22,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.577085 | 2.3507 | 0.030163 | 225 | 225 | [
"O",
"Sr",
"Ti",
"Zr"
] |
mp-1025599 | mp-1025599 | W3(Se2S)2 | # generated using pymatgen
data_W3(Se2S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27518439
_cell_length_b 3.27518439
_cell_length_c 30.26800400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000794
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_W3(Se2S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27518439
_cell_length_b 3.27518439
_cell_length_c 30.26800400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
26.767721213428004
],
[
0,
0,
12.762867102647997
],
[
1.6375919984675489,
0.9454643324287649,
19.765944920124
],
[
0,
0,
18.066033279476
],
[
1.6375919984675489,
0.9454643324287649,
14.46386839144
],
[
1.6375919984675489,
... | [
[
3.275183996935098,
0,
9.27784116579499e-16
],
[
-1.6375919984675498,
2.8363929972862945,
2.0054720399154385e-16
],
[
0,
0,
30.268004
]
] | [
74,
74,
74,
34,
34,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.952815 | 0.6892 | 0.013318 | 156 | 156 | [
"S",
"Se",
"W"
] |
mp-1212439 | mp-1212439 | Hf5Al3C | # generated using pymatgen
data_Hf5Al3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15875740
_cell_length_b 8.15875740
_cell_length_c 5.68805500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999515
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf5Al3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15875740
_cell_length_b 8.15875740
_cell_length_c 5.68805500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.2660412500000024,
5.482397230508877,
3.165262898070082
],
[
1.42201375,
1.5832942865185362,
0.9141152038299664
],
[
4.266041250000001,
4.936175534428589e-17,
1.8282306757068008
],
[
1.422013750000002,
7.065691517027414,
2.2511474261932483
],
[
... | [
[
5.688055,
0,
3.482929174562049e-16
],
[
2.705148537836483e-15,
7.065691517027414,
-4.079379298099952
],
[
0,
0,
8.1587574
]
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
13,
13,
13,
13,
13,
13,
6,
6
] | [
1,
1,
1
] | -0.46669 | 0 | 0.048484 | 193 | 193 | [
"Al",
"C",
"Hf"
] |
mp-19946 | mp-19946 | YInCu2 | # generated using pymatgen
data_YInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69790149
_cell_length_b 4.69790149
_cell_length_c 4.69790149
_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_YInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64383600
_cell_length_b 6.64383600
_cell_length_c 6.64383600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.712334689877842,
1.9179102520601343,
4.697901489999998
],
[
0,
0,
0
],
[
1.3561673449389215,
0.9589551260300667,
2.348950744999999
],
[
4.068502034816764,
2.8768653780902014,
7.046852234999998
]
] | [
[
4.068502034816766,
0,
2.3489507449999993
],
[
1.3561673449389207,
3.8358205041202686,
2.348950745
],
[
0,
0,
4.697901489999999
]
] | [
39,
49,
29,
29
] | [
1,
1,
1
] | -0.323646 | 0 | 0.024966 | 225 | 225 | [
"Y",
"In",
"Cu"
] |
mp-1225527 | mp-1225527 | Eu2(ZnNi)5 | # generated using pymatgen
data_Eu2(ZnNi)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99184700
_cell_length_b 5.33534300
_cell_length_c 9.02892500
_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(ZnNi)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99184700
_cell_length_b 5.33534300
_cell_length_c 9.02892500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.6334776818258092e-16,
2.6676715,
1.6334776818258092e-16
],
[
0,
0,
4.5144625
],
[
1.9959235,
0,
1.222150662808991e-16
],
[
1.9959234999999997,
3.983479126003,
2.314610068375
],
[
1.9959235,
1.3518638739970001,
6.714314931624999
],
... | [
[
3.991847,
0,
2.444301325617982e-16
],
[
-3.2669553636516184e-16,
5.335343,
3.2669553636516184e-16
],
[
0,
0,
9.028925
]
] | [
63,
63,
30,
30,
30,
30,
30,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.286963 | 0 | 0 | 47 | 47 | [
"Eu",
"Ni",
"Zn"
] |
mp-1223935 | mp-1223935 | Ho2Si3Pd | # generated using pymatgen
data_Ho2Si3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00236900
_cell_length_b 4.11914655
_cell_length_c 7.05896235
_cell_angle_alpha 89.99305637
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ho2Si3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00236900
_cell_length_b 4.11914655
_cell_length_c 7.05896235
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.5221236878262465e-16,
4.118940562425423,
7.001006253916522
],
[
-1.260993743168515e-16,
2.0593590642566784,
3.572705709876941
],
[
2.0011845,
2.059400255721876,
5.9012668021504515
],
[
2.0011845,
2.0595197109709487,
1.184214051712539
],
[
2.00... | [
[
4.002369,
0,
2.4507441924282966e-16
],
[
-2.5222498003162625e-16,
4.1191465197514106,
0.0004991960966763173
],
[
0,
0,
7.05896235
]
] | [
67,
67,
14,
14,
14,
46
] | [
1,
1,
1
] | -0.836974 | 0 | 0.04528 | 25 | 25 | [
"Ho",
"Pd",
"Si"
] |
mp-9958 | mp-9958 | Ti2GeC | # generated using pymatgen
data_Ti2GeC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08635986
_cell_length_b 3.08635986
_cell_length_c 13.04986700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999693
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2GeC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08635986
_cell_length_b 3.08635986
_cell_length_c 13.04986700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1440344966467414e-15,
1.7819106684250352,
5.365178769843
],
[
1.5431800016082309,
0.8909553342125174,
7.684688230157
],
[
1.5431800016082309,
0.8909553342125174,
11.890112269843002
],
[
1.1440344966467414e-15,
1.7819106684250352,
1.1597547301570008
]... | [
[
3.08636000321646,
0,
8.742946325183898e-16
],
[
-1.5431800016082284,
2.6728660026375524,
1.8898503617829365e-16
],
[
0,
0,
13.049867
]
] | [
22,
22,
22,
22,
32,
32,
6,
6
] | [
1,
1,
1
] | -0.809401 | 0 | 0 | 194 | 194 | [
"Ti",
"Ge",
"C"
] |
mp-7611 | mp-7611 | Li2CaGeO4 | # generated using pymatgen
data_Li2CaGeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99718008
_cell_length_b 4.99718008
_cell_length_c 4.99718008
_cell_angle_alpha 117.84450563
_cell_angle_beta 117.84450563
_cell_angle_gamma 93.77581814
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li2CaGeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15909600
_cell_length_b 5.15909600
_cell_length_c 6.83042400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.5059226392035274,
1.029189459663461,
2.4985900400069
],
[
0.0991691761791591,
3.0875683789903836,
-0.16453907354913289
],
[
-1.4067534630243683,
2.0583789193269224,
2.334050966443966
],
[
0,
0,
0
],
[
-0.9799247677942926,
1.4338379378982637... | [
[
4.418598741431423,
0,
-2.3340509664301656
],
[
-2.8135069260487366,
4.116757838653845,
-0.32907814711206745
],
[
0,
0,
4.99718008
]
] | [
3,
3,
20,
32,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.604261 | 4.3747 | 0 | 121 | 121 | [
"Ca",
"Ge",
"Li",
"O"
] |
mp-510696 | mp-510696 | Cs4Sn2Au7 | # generated using pymatgen
data_Cs4Sn2Au7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.86849178
_cell_length_b 10.86849178
_cell_length_c 10.86849208
_cell_angle_alpha 37.71051429
_cell_angle_beta 37.71051429
_cell_angle_gamma 37.71051429
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Cs4Sn2Au7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02492605
_cell_length_b 7.02492605
_cell_length_c 30.25009559
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
7.793748179077778,
4.850087018481085,
9.783660946034486
],
[
6.565399081060062,
4.085679460324179,
13.380538287635563
],
[
3.0188732753744576,
1.8786593750409923,
2.0285646531124484
],
[
1.7905241773567402,
1.1142518168840858,
5.625441994713521
],
[
... | [
[
6.647954565888733,
0,
2.2703054303740045
],
[
2.936317790545785,
5.9643388353651705,
2.270305430374004
],
[
0,
0,
10.86849208
]
] | [
55,
55,
55,
55,
50,
50,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.365201 | 0 | 0 | 166 | 166 | [
"Au",
"Cs",
"Sn"
] |
mp-5260 | mp-5260 | Ho(GeRu)2 | # generated using pymatgen
data_Ho(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77104613
_cell_length_b 5.77104613
_cell_length_c 5.77104613
_cell_angle_alpha 136.57391775
_cell_angle_beta 136.57391775
_cell_angle_gamma 63.09428642
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ho(GeRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27009200
_cell_length_b 4.27009200
_cell_length_c 9.83628600
_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
],
[
2.103158247974539,
2.467887424702118,
-0.48954234409570263
],
[
1.234886163839851,
1.4490398131543265,
3.101077132813053
],
[
0.519972261343308,
2.9376954283923333,
1.305767394459422
],
[
2.8180721504710817,
0.9792318094641113,
... | [
[
3.967122095034969,
0,
-1.579755670842818
],
[
-0.6290776832205788,
3.916927237856444,
-1.5797556704398314
],
[
0,
0,
5.77104613
]
] | [
67,
32,
32,
44,
44
] | [
1,
1,
1
] | -0.643034 | 0 | 0 | 139 | 139 | [
"Ho",
"Ge",
"Ru"
] |
mp-27891 | mp-27891 | Bi2SO2 | # generated using pymatgen
data_Bi2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87512100
_cell_length_b 3.90866600
_cell_length_c 12.09581900
_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_Bi2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87512100
_cell_length_b 3.90866600
_cell_length_c 12.09581900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9375605,
1.640725092156,
10.358218313193
],
[
1.9375604999999998,
2.2679409078440003,
1.7376006868070004
],
[
-2.2013381926538178e-16,
3.595058092156,
7.785510186807001
],
[
-1.9202946026422638e-17,
0.313607907844,
4.310308813193
],
[
0,
0,... | [
[
3.875121,
0,
2.372827264479345e-16
],
[
-2.3933676529180443e-16,
3.908666,
2.3933676529180443e-16
],
[
0,
0,
12.095819
]
] | [
83,
83,
83,
83,
16,
16,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.338841 | 0.8559 | 0 | 58 | 58 | [
"Bi",
"S",
"O"
] |
mp-1542604 | mp-1542604 | MnZnF6 | # generated using pymatgen
data_MnZnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40106512
_cell_length_b 5.40106512
_cell_length_c 5.40106532
_cell_angle_alpha 58.29972197
_cell_angle_beta 58.29972197
_cell_angle_gamma 58.29972242
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnZnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26167003
_cell_length_b 5.26167003
_cell_length_c 13.39731434
_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
],
[
3.089095620687103,
2.157017431611776,
5.263469075073013
],
[
4.985250269567079,
2.9022540121290548,
5.1983564540913045
],
[
2.4336359986892355,
3.6804153067224563,
4.078289167294021
],
[
2.7136067097819256,
3.297121937194769,
... | [
[
4.595272434741879,
0,
2.562936415073014
],
[
1.5829188066323265,
4.314034863223552,
2.562936415073014
],
[
0,
0,
5.40106532
]
] | [
25,
30,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.54967 | 2.3922 | 0 | 148 | 148 | [
"F",
"Mn",
"Zn"
] |
mp-22145 | mp-22145 | Sm3(Ge2Ru)2 | # generated using pymatgen
data_Sm3(Ge2Ru)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90995838
_cell_length_b 5.90995838
_cell_length_c 8.31069273
_cell_angle_alpha 72.29271242
_cell_angle_beta 72.29271242
_cell_angle_gamma 43.40198362
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm3(Ge2Ru)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.98219400
_cell_length_b 4.37056600
_cell_length_c 8.31069273
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.10832177
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
0
],
[
2.1852829997669505,
1.239450033673738,
5.366120077353133
],
[
1.0764251870188427e-15,
3.9490950792846995,
1.1470338143858145
],
[
4.472290292289655e-16,
2.9694458765070184,
6.611473425867012
],
[
2.18528299976695,
2.2190992364514... | [
[
4.3705659995339,
0,
2.6761998308957216e-16
],
[
-2.18528299976695,
5.188545112958439,
-1.7975388382610527
],
[
0,
0,
8.31069273
]
] | [
62,
62,
62,
32,
32,
32,
32,
44,
44
] | [
1,
1,
1
] | -0.740807 | 0 | 0.011726 | 12 | 12 | [
"Ge",
"Ru",
"Sm"
] |
mp-867901 | mp-867901 | ScTaTc2 | # generated using pymatgen
data_ScTaTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53764705
_cell_length_b 4.53764705
_cell_length_c 4.53764705
_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_ScTaTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41720200
_cell_length_b 6.41720200
_cell_length_c 6.41720200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6198117458050114,
1.852486650890892,
4.53764705
],
[
0,
0,
0
],
[
3.9297176187075165,
2.778729976336337,
6.806470575
],
[
1.3099058729025055,
0.9262433254454455,
2.2688235250000006
]
] | [
[
3.9297176187075173,
0,
2.2688235249999997
],
[
1.3099058729025046,
3.704973301781782,
2.268823525
],
[
0,
0,
4.5376470499999995
]
] | [
21,
73,
43,
43
] | [
1,
1,
1
] | -0.32532 | 0 | 0.037916 | 225 | 225 | [
"Sc",
"Ta",
"Tc"
] |
mp-22470 | mp-22470 | La(FeAs3)4 | # generated using pymatgen
data_La(FeAs3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24265013
_cell_length_b 7.24265013
_cell_length_c 7.24265013
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_La(FeAs3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36309200
_cell_length_b 8.36309200
_cell_length_c 8.36309200
_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
],
[
1.7071090072260102,
2.956799533918441,
1.2071083547324029
],
[
6.828436028904044,
6.119631043405084e-18,
1.2071083539296117
],
[
-1.7071090072260113,
2.9567995339184407,
-1.2071083547324029
],
[
3.4142180144520218,
8.988758501161... | [
[
6.828436028904044,
0,
-2.414216711070389
],
[
-3.414218014452023,
5.9135990678368815,
-2.414216709464806
],
[
0,
0,
7.242650130000001
]
] | [
57,
26,
26,
26,
26,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.404584 | 0 | 0 | 204 | 204 | [
"As",
"Fe",
"La"
] |
mp-1183788 | mp-1183788 | DyHo3 | # generated using pymatgen
data_DyHo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98557800
_cell_length_b 4.98557800
_cell_length_c 4.98557800
_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_DyHo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98557800
_cell_length_b 4.98557800
_cell_length_c 4.98557800
_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
],
[
-1.526393034899866e-16,
2.492789,
2.492789
],
[
2.492789,
0,
2.492789
],
[
2.492789,
2.492789,
3.052786069799732e-16
]
] | [
[
4.985578,
0,
3.052786069799732e-16
],
[
-3.052786069799732e-16,
4.985578,
3.052786069799732e-16
],
[
0,
0,
4.985578
]
] | [
66,
67,
67,
67
] | [
1,
1,
1
] | 0.026368 | 0 | 0.026368 | 221 | 221 | [
"Dy",
"Ho"
] |
mp-1228752 | mp-1228752 | Al4Cu15 | # generated using pymatgen
data_Al4Cu15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60877000
_cell_length_b 3.60877000
_cell_length_c 18.45622400
_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_Al4Cu15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60877000
_cell_length_b 3.60877000
_cell_length_c 18.45622400
_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,
3.526024682752
],
[
0,
0,
7.320716618271999
],
[
0,
0,
11.135507381727999
],
[
0,
0,
14.930199317247999
],
[
1.804385,
1.804385,
2.209734314679497e-16
],
[
1.804385,
1.804385,
3.499595369984
],
[
1.804385,
... | [
[
3.60877,
0,
2.209734314679497e-16
],
[
-2.209734314679497e-16,
3.60877,
2.209734314679497e-16
],
[
0,
0,
18.456224
]
] | [
13,
13,
13,
13,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.097782 | 0 | 0.061745 | 123 | 123 | [
"Al",
"Cu"
] |
mp-181 | mp-181 | KGa3 | # generated using pymatgen
data_KGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73039600
_cell_length_b 8.73039600
_cell_length_c 8.73039600
_cell_angle_alpha 137.28592338
_cell_angle_beta 137.28592338
_cell_angle_gamma 61.99841936
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35884600
_cell_length_b 6.35884600
_cell_length_c 14.96694399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
0.1826524337453099,
3.6675637126221723,
0.467104756502986
],
[
1.4201387312556306,
5.1112445906310295,
3.631780552698241
],
[
0,
0,
0
],
[
3.7174058919373225,
5.7589392147061815,
0.7762738278264261
],
[
-0.10616168776733341,
1.29827454981264,... | [
[
5.922178618299747,
0,
-2.3157553456016755
],
[
-0.905532096099289,
5.852538868835468,
-2.3157553453319566
],
[
0,
0,
8.730396
]
] | [
19,
19,
19,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.177859 | 0.6231 | 0 | 119 | 119 | [
"Ga",
"K"
] |
mp-1189524 | mp-1189524 | Tb6IrBr10 | # generated using pymatgen
data_Tb6IrBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41247200
_cell_length_b 9.23073061
_cell_length_c 9.23417746
_cell_angle_alpha 108.49766618
_cell_angle_beta 97.20642097
_cell_angle_gamma 105.89478688
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tb6IrBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41247200
_cell_length_b 9.23073061
_cell_length_c 9.23417746
_cell_angle_alpha 108.49766618
_cell_angle_beta 97.20642097
_cell_angle_gamma 105.89478688
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.300362575855615,
2.49655362612828,
-0.8957440696229845
],
[
-1.8649104489779622,
5.75646164692208,
6.271471069030028
],
[
2.138295927515674,
7.0761930662202905,
4.445524571295551
],
[
2.2971561993619787,
1.17682220683007,
0.9302024281114918
],
[
... | [
[
7.353918284537185,
0,
-0.9298532223602131
],
[
-2.9184661576595325,
8.25301527305036,
-2.9285972382327436
],
[
0,
0,
9.23417746
]
] | [
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65,
65,
65,
65,
65,
77,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.960878 | 0 | 0 | 2 | 2 | [
"Br",
"Ir",
"Tb"
] |
mp-1068243 | mp-1068243 | Lu2InNi2 | # generated using pymatgen
data_Lu2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30096032
_cell_length_b 7.30096032
_cell_length_c 3.56185400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.11917327
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Lu2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88755800
_cell_length_b 14.07490601
_cell_length_c 3.56185400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7809270000000004,
2.4002020834411937,
1.3889727204046778
],
[
1.7809270000000001,
1.3470456128843051,
4.876979425646053
],
[
0,
0,
0
],
[
4.833975921485308e-16,
3.005974651533781,
3.5821726558415072
],
[
1.1920579729243256e-16,
0.7412730447... | [
[
3.561854,
0,
2.1810065500650982e-16
],
[
6.026033894409631e-16,
3.747247696325498,
-1.0350081739492694
],
[
0,
0,
7.30096032
]
] | [
71,
71,
49,
28,
28
] | [
1,
1,
1
] | -0.558321 | 0 | 0 | 65 | 65 | [
"In",
"Lu",
"Ni"
] |
mvc-13150 | mvc-13150 | Ca(FeO2)2 | # generated using pymatgen
data_Ca(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29518075
_cell_length_b 6.29518075
_cell_length_c 6.29518075
_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_Ca(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90272999
_cell_length_b 8.90272999
_cell_length_c 8.90272999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.451786450914773,
3.8549951690227786,
9.442771125
],
[
0,
0,
0
],
[
3.634524300609848,
4.497494363859908,
6.29518075
],
[
2.725893225457386,
1.9274975845113902,
4.7213855625
],
[
5.451786450914774,
1.9274975845113902,
6.295180750000001
... | [
[
5.451786450914775,
0,
3.147590375000001
],
[
1.8172621503049238,
5.139993558697038,
3.1475903750000005
],
[
0,
0,
6.295180749999999
]
] | [
20,
20,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.144339 | 1.7762 | 0.04432 | 227 | 227 | [
"Ca",
"Fe",
"O"
] |
mp-1517108 | mp-1517108 | BaSmEuWO6 | # generated using pymatgen
data_BaSmEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97959426
_cell_length_b 6.05614623
_cell_length_c 8.44476698
_cell_angle_alpha 89.87132774
_cell_angle_beta 90.37395630
_cell_angle_gamma 89.81294459
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaSmEuWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97959426
_cell_length_b 6.05614623
_cell_length_c 8.44476698
_cell_angle_alpha 90.12867226
_cell_angle_beta 90.37395630
_cell_angle_gamma 90.18705541
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.918444085528918,
0.2362015240559205,
2.0557698137452305
],
[
0.08088366787408083,
5.819896867573706,
6.363570621503617
],
[
0.009930427225261171,
3.028049195814813,
0.006800303389769974
],
[
2.989733449476238,
0,
4.202869914234654
],
[
3.067338... | [
[
5.979466898952476,
0,
-0.0390271515306933
],
[
0.019860854450522342,
6.056098391629626,
0.013600606779539948
],
[
0,
0,
8.44476698
]
] | [
56,
56,
62,
62,
63,
63,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.065884 | 0.0483 | 0.039494 | 2 | 2 | [
"Ba",
"Eu",
"O",
"Sm",
"W"
] |
mp-1303200 | mp-1303200 | NaNi2O3 | # generated using pymatgen
data_NaNi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18701882
_cell_length_b 5.35856824
_cell_length_c 5.18695177
_cell_angle_alpha 79.27708568
_cell_angle_beta 118.00447448
_cell_angle_gamma 79.27530466
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaNi2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34264262
_cell_length_b 8.89243699
_cell_length_c 5.35856824
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.18049457
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7910215205946463,
0.7312943751285326,
1.7140798627053164
],
[
-1.332918676768936,
3.601814507599869,
1.7141571553354518
],
[
1.2415736529707573,
2.1596049239102864,
1.7140772799508144
],
[
2.5013001898097804,
1.4538486129213415,
-0.9651854981733954
]... | [
[
5.096415503354886,
0,
-0.9652529493340805
],
[
-2.66156667383442,
4.3461647616724655,
-0.9650820532144622
],
[
0,
0,
5.358568240000001
]
] | [
11,
11,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.262891 | 0 | 0.035091 | 5 | 5 | [
"Na",
"Ni",
"O"
] |
mp-1210529 | mp-1210529 | Na3ErBr6 | # generated using pymatgen
data_Na3ErBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71672400
_cell_length_b 7.40003800
_cell_length_c 13.11827848
_cell_angle_alpha 55.77005416
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na3ErBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40003800
_cell_length_b 7.71672400
_cell_length_c 13.11827848
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.22994584
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-4.72513067325178e-16,
7.716724,
5.4230189726019855
],
[
3.700012194775679,
3.8583619999999996,
0.007096398541399059
],
[
7.3002646607558175,
3.4018637583319995,
2.794578519921376
],
[
0.09975972879554054,
4.314860241668,
8.065652222365392
],
[
3... | [
[
7.40002438955136,
0,
0.014192797082797505
],
[
-4.72513067325178e-16,
7.716724,
4.72513067325178e-16
],
[
0,
0,
10.84603794520397
]
] | [
11,
11,
11,
11,
11,
11,
68,
68,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.013411 | 4.5156 | 0 | 14 | 14 | [
"Br",
"Er",
"Na"
] |
mp-780243 | mp-780243 | Li5Ti2Cu3O10 | # generated using pymatgen
data_Li5Ti2Cu3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09967400
_cell_length_b 5.55360832
_cell_length_c 7.64847608
_cell_angle_alpha 103.22959594
_cell_angle_beta 103.31965343
_cell_angle_gamma 105.81998837
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Li5Ti2Cu3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09967400
_cell_length_b 5.55360832
_cell_length_c 7.64847608
_cell_angle_alpha 103.22959594
_cell_angle_beta 103.31965343
_cell_angle_gamma 105.81998837
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
-0.610399774937661,
4.504889604366108,
1.5659811291008352
],
[
1.4484165415608603,
1.5560863314561109,
5.239262599843497
],
[
1.5528670590204863,
2.5386839570211452,
2.6013155508887262
],
[
1.6573175764801127,
3.5212815825861794,
-0.03663149806604455
]... | [
[
4.96249228259037,
0,
-1.174880952057281
],
[
-1.8567581645493971,
5.0773679140422905,
-1.270964026165267
],
[
0,
0,
7.64847608
]
] | [
3,
3,
3,
3,
3,
22,
22,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.212031 | 0.2004 | 0.055817 | 2 | 2 | [
"Cu",
"Li",
"O",
"Ti"
] |
mp-12856 | mp-12856 | Pr(AlSi)2 | # generated using pymatgen
data_Pr(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25210479
_cell_length_b 4.25210479
_cell_length_c 6.86230200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001235
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pr(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25210479
_cell_length_b 4.25210479
_cell_length_c 6.86230200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.1271488288348054e-16,
2.4549539978845463,
4.392017388342
],
[
2.1260519981293946,
1.2274769989422731,
2.470284611658001
],
[
2.1271488288348054e-16,
2.4549539978845463,
1.8592172054640002
],
[
2.1260519981293946,
1.227476998942... | [
[
4.252103996258789,
0,
1.2045230293824295e-15
],
[
-2.126051998129395,
3.682430996826819,
2.603663260356315e-16
],
[
0,
0,
6.862302
]
] | [
59,
13,
13,
14,
14
] | [
1,
1,
1
] | -0.362399 | 0 | 0 | 164 | 164 | [
"Al",
"Pr",
"Si"
] |
mp-1113717 | mp-1113717 | Rb2AgMoCl6 | # generated using pymatgen
data_Rb2AgMoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36299543
_cell_length_b 7.36299543
_cell_length_c 7.36299543
_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_Rb2AgMoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.41284800
_cell_length_b 10.41284800
_cell_length_c 10.41284800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.1255136967762436,
1.5029651484953712,
3.6814977150000012
],
[
6.376541090328727,
4.508895445486105,
11.044493145
],
[
4.251027393552485,
3.0059302969907384,
7.362995430000002
],
[
0,
0,
0
],
[
3.13392541096519,
4.585751071319565,
5.4281... | [
[
6.376541090328727,
0,
3.6814977149999994
],
[
2.1255136967762422,
6.0118605939814715,
3.681497715000001
],
[
0,
0,
7.36299543
]
] | [
37,
37,
47,
42,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.597563 | 1.0256 | 0.022125 | 225 | 225 | [
"Ag",
"Cl",
"Mo",
"Rb"
] |
mp-14304 | mp-14304 | Lu2MgS4 | # generated using pymatgen
data_Lu2MgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77414974
_cell_length_b 7.77414974
_cell_length_c 7.77414974
_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_Lu2MgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.99430800
_cell_length_b 10.99430800
_cell_length_c 10.99430800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
7.8547130289415525,
5.5541208470389,
13.604762044999998
],
[
4.488407445109458,
5.5541208470389,
11.661224609999998
],
[
7.854713028941552,
5.5541208470389,
9.717687174999998
],
[
6.732611167664189,
2.380337505873814,
11.661224609999998
],
[
2.24... | [
[
6.7326111676641895,
0,
3.8870748699999993
],
[
2.244203722554728,
6.347566682330171,
3.887074869999999
],
[
0,
0,
7.7741497399999995
]
] | [
71,
71,
71,
71,
12,
12,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.182664 | 2.1437 | 0 | 227 | 227 | [
"Lu",
"Mg",
"S"
] |
mp-30922 | mp-30922 | Ho6CoBi2 | # generated using pymatgen
data_Ho6CoBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36219089
_cell_length_b 8.36219089
_cell_length_c 4.07608800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000705
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ho6CoBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36219089
_cell_length_b 8.36219089
_cell_length_c 4.07608800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.076088000000002,
5.570568921622854,
3.216170380351209
],
[
2.0380440000000024,
7.241869227568884,
0.8933002950961266
],
[
2.038044000000002,
4.394554535888716,
-2.5371968837764594
],
[
4.076088000000001,
1.6713003059460294,
7.39726534556291
],
[
... | [
[
4.076088,
0,
2.4958840611214687e-16
],
[
2.7725993846392514e-15,
7.241869227568884,
-4.181094553919014
],
[
0,
0,
8.36219089
]
] | [
67,
67,
67,
67,
67,
67,
27,
83,
83
] | [
1,
1,
1
] | -0.456683 | 0 | 0.029158 | 189 | 189 | [
"Bi",
"Co",
"Ho"
] |
mp-1206445 | mp-1206445 | ReW3 | # generated using pymatgen
data_ReW3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05481200
_cell_length_b 5.05481200
_cell_length_c 5.05481200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re... | # generated using pymatgen
data_ReW3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05481200
_cell_length_b 5.05481200
_cell_length_c 5.05481200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re... | [
[
0,
0,
0
],
[
2.527406,
2.527406,
2.5274060000000005
],
[
1.263703,
0,
2.527406
],
[
3.791109,
0,
2.5274060000000005
],
[
2.527406,
1.263703,
2.3213847510343617e-16
],
[
2.5274059999999996,
3.791109,
3.8689745850572695e-16
... | [
[
5.054812,
0,
3.0951796680458156e-16
],
[
-3.0951796680458156e-16,
5.054812,
3.0951796680458156e-16
],
[
0,
0,
5.054812
]
] | [
75,
75,
74,
74,
74,
74,
74,
74
] | [
1,
1,
1
] | 0.01915 | 0 | 0.01915 | 223 | 223 | [
"Re",
"W"
] |
mp-867110 | mp-867110 | Sc2CoOs | # generated using pymatgen
data_Sc2CoOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50527570
_cell_length_b 4.50527570
_cell_length_c 4.50527570
_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_Sc2CoOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37142200
_cell_length_b 6.37142200
_cell_length_c 6.37142200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9016832072527197,
2.758906653890076,
6.757913550000001
],
[
1.3005610690842395,
0.9196355512966912,
2.25263785
],
[
2.60112213816848,
1.8392711025933839,
4.5052757
],
[
0,
0,
0
]
] | [
[
3.9016832072527197,
0,
2.2526378500000006
],
[
1.30056106908424,
3.6785422051867678,
2.2526378500000006
],
[
0,
0,
4.5052757
]
] | [
21,
21,
27,
76
] | [
1,
1,
1
] | -0.375641 | 0 | 0 | 225 | 225 | [
"Sc",
"Co",
"Os"
] |
mp-1211407 | mp-1211407 | La3Ni3Bi4 | # generated using pymatgen
data_La3Ni3Bi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63517221
_cell_length_b 8.63517221
_cell_length_c 8.63517221
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_La3Ni3Bi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.97103800
_cell_length_b 9.97103800
_cell_length_c 9.97103800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.561826816093601,
4.406617865619837,
3.597988420275
],
[
-1.5264972068972573,
6.169265011867773,
2.1587930527392856
],
[
6.614821229888116,
0.8813235731239678,
3.59798841979643
],
[
3.5618268160936006,
2.6439707193719015,
-0.7195976847249994
],
[
... | [
[
8.141318436785372,
0,
-2.878390737942856
],
[
-4.070659218392686,
7.050588584991741,
-2.8783907360285723
],
[
0,
0,
8.63517221
]
] | [
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57,
57,
57,
57,
57,
28,
28,
28,
28,
28,
28,
83,
83,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.643199 | 0 | 0 | 220 | 220 | [
"Bi",
"La",
"Ni"
] |
mp-20983 | mp-20983 | V2InC | # generated using pymatgen
data_V2InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02496429
_cell_length_b 3.02496429
_cell_length_c 13.60919000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000626
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02496429
_cell_length_b 3.02496429
_cell_length_c 13.60919000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5124820018891385,
0.873232001101949,
12.55347069494
],
[
1.5124820018891385,
0.873232001101949,
7.860314305060001
],
[
1.8411331704481034e-16,
1.746464002203898,
5.74887569494
],
[
1.8411331704481034e-16,
1.746464002203898,
1.055719305060001
],
[
... | [
[
3.0249640037782775,
0,
8.5690256136954005e-16
],
[
-1.5124820018891385,
2.6196960033058465,
1.8522564176417727e-16
],
[
0,
0,
13.60919
]
] | [
23,
23,
23,
23,
49,
49,
6,
6
] | [
1,
1,
1
] | -0.342889 | 0 | 0.010756 | 194 | 194 | [
"V",
"In",
"C"
] |
mp-17236 | mp-17236 | Ba(Ni2B)6 | # generated using pymatgen
data_Ba(Ni2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11471723
_cell_length_b 6.11471723
_cell_length_c 6.11471688
_cell_angle_alpha 104.60375661
_cell_angle_beta 104.60375661
_cell_angle_gamma 104.60376422
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ba(Ni2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.67646161
_cell_length_b 9.67646161
_cell_length_c 7.45695433
_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
],
[
1.2276835547782505,
4.833557781427886,
-1.2993818483917086
],
[
1.5443896305756393,
4.525038387408015,
1.1935594036916723
],
[
-0.2144083595165257,
2.78537606099338,
4.330657105141679
],
[
3.7394551940817835,
2.9795279139488624,
... | [
[
5.91716686783981,
0,
-1.5417208116250147
],
[
-1.9948896052767415,
5.57075212198676,
-1.5417208116250147
],
[
0,
0,
6.11471688
]
] | [
56,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.311095 | 0 | 0 | 166 | 166 | [
"B",
"Ba",
"Ni"
] |
mp-570558 | mp-570558 | Rb2NbCl6 | # generated using pymatgen
data_Rb2NbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25515689
_cell_length_b 7.25515689
_cell_length_c 7.25515689
_cell_angle_alpha 118.97844984
_cell_angle_beta 118.97844984
_cell_angle_gamma 91.77867529
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2NbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36689200
_cell_length_b 7.36689200
_cell_length_c 10.09985200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.06635235242267234,
4.463869645246484,
-0.1125955155980868
],
[
2.137726018523358,
1.4879565484154944,
3.6275784449565682
],
[
0,
0,
0
],
[
5.349351571489284,
1.4330569036051566,
-1.822335869891946
],
[
-3.145273200543253,
4.518769290056821,... | [
[
6.346825703147402,
0,
-3.514982929532211
],
[
-4.142747332201371,
5.9518261936619785,
-0.22519103110930996
],
[
0,
0,
7.25515689
]
] | [
37,
37,
41,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.021577 | 0 | 0 | 139 | 139 | [
"Rb",
"Nb",
"Cl"
] |
mp-1183269 | mp-1183269 | AsN(OF3)2 | # generated using pymatgen
data_AsN(OF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86262332
_cell_length_b 4.86262332
_cell_length_c 5.71982335
_cell_angle_alpha 85.11624876
_cell_angle_beta 85.11624876
_cell_angle_gamma 98.35850451
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_AsN(OF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35734200
_cell_length_b 7.35966201
_cell_length_c 5.71982335
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.48321072
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
2.050079572837275,
2.393688927751109,
2.445935341986168
],
[
1.352117681787387,
1.578743170164677,
2.8325196020078254
],
[
2.7480414638871626,
3.2086346853375405,
2.0593510819645107
],
[
2.9488385577282816,
3.4430869410550504,
... | [
[
4.844969468212596,
0,
-0.41397633301383246
],
[
-0.7448103225380456,
4.787377855502218,
-0.41397633301383246
],
[
0,
0,
5.71982335
]
] | [
33,
7,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.88145 | 2.7607 | 0.011264 | 12 | 12 | [
"As",
"F",
"N",
"O"
] |
mp-23969 | mp-23969 | ZnH2SeO5 | # generated using pymatgen
data_ZnH2SeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41962510
_cell_length_b 5.41962510
_cell_length_c 7.75987460
_cell_angle_alpha 73.63835506
_cell_angle_beta 73.63835506
_cell_angle_gamma 98.59556203
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnH2SeO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06857601
_cell_length_b 8.21733401
_cell_length_c 7.75987460
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.59260520
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.6000726348581162,
0,
6.9965225517290355
],
[
4.553934644486121,
2.518489534299822,
1.5898811551871068
],
[
-0.007966920574297232,
0.6817097841233446,
1.3280955925882398
],
[
3.2454243425533704,
4.875266855602252,
-0.5015664856720977
],
[
3.9156... | [
[
5.2001452697162325,
0,
-1.5267040965419285
],
[
-1.2924212504602233,
5.036979068599644,
-1.5267040965419285
],
[
0,
0,
7.7598746
]
] | [
30,
30,
1,
1,
1,
1,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.350847 | 2.7214 | 0 | 15 | 15 | [
"H",
"O",
"Se",
"Zn"
] |
mp-755340 | mp-755340 | Tb2SeO2 | # generated using pymatgen
data_Tb2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87354443
_cell_length_b 3.87354443
_cell_length_c 6.87125600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000730
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87354443
_cell_length_b 3.87354443
_cell_length_c 6.87125600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9367720012975937,
1.1181960008162821,
4.873864335872001
],
[
3.7475415353907764e-16,
2.2363920016325642,
1.997391664128
],
[
0,
0,
0
],
[
1.9367720012975937,
1.1181960008162821,
2.573223530696001
],
[
3.7475415353907764e-16,
2.2363920016325... | [
[
3.8735440025951866,
0,
1.0972857109227039e-15
],
[
-1.9367720012975929,
3.354588002448846,
2.3718618937772794e-16
],
[
0,
0,
6.871256
]
] | [
65,
65,
34,
8,
8
] | [
1,
1,
1
] | -3.484886 | 2.3075 | 0 | 164 | 164 | [
"O",
"Se",
"Tb"
] |
mp-1216295 | mp-1216295 | VRe11B4 | # generated using pymatgen
data_VRe11B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89740298
_cell_length_b 4.89740298
_cell_length_c 14.63330600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.14922113
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_VRe11B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93318800
_cell_length_b 9.34529999
_cell_length_c 14.63330600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1472245164390668e-15,
4.007507614904438,
14.633306
],
[
-3.3546501836981777e-16,
1.2625780649877436,
13.2848468521
],
[
-5.316017559221506e-16,
1.246420041299418,
5.959501668336001
],
[
1.4665939988844952,
3.390932757249934,
12.413053013844
],
[
... | [
[
2.9331879977689925,
0,
8.309045347737211e-16
],
[
-1.4665939988844976,
4.672649996623849,
2.9987944417958545e-16
],
[
0,
0,
14.633306
]
] | [
23,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.24525 | 0 | 0.013195 | 38 | 38 | [
"B",
"Re",
"V"
] |
mp-21025 | mp-21025 | Nd2Cu2O5 | # generated using pymatgen
data_Nd2Cu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79030600
_cell_length_b 5.72467600
_cell_length_c 10.15231300
_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_Nd2Cu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79030600
_cell_length_b 5.72467600
_cell_length_c 10.15231300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.895153,
0.859279592276,
8.640714812804
],
[
1.8951529999999999,
4.865396407723999,
1.5115981871960003
],
[
1.8951529999999999,
3.721617592276,
6.587754687196
],
[
1.8951529999999999,
2.003058407724,
3.564558312804
],
[
-6.609097838351226e-17,
... | [
[
3.790306,
0,
2.320893055344504e-16
],
[
-3.5053530697778363e-16,
5.724676,
3.5053530697778363e-16
],
[
0,
0,
10.152313
]
] | [
60,
60,
60,
60,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.454338 | 0 | 0.068852 | 55 | 55 | [
"Cu",
"Nd",
"O"
] |
mp-1247228 | mp-1247228 | LuMgMnS4 | # generated using pymatgen
data_LuMgMnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66204758
_cell_length_b 7.50809046
_cell_length_c 7.51047772
_cell_angle_alpha 60.33171411
_cell_angle_beta 59.30738974
_cell_angle_gamma 59.32906605
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuMgMnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54690333
_cell_length_b 7.66204758
_cell_length_c 10.48199331
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1274988418518257,
3.093127843694259,
-3.6572392346660583
],
[
0.9924807878096368,
6.186026802336866,
-1.7021825150410543
],
[
-0.03102925462619701,
2.3262515711757086,
0.05535578952774603
],
[
4.285576219325803,
3.859756672913727,
0.13919709694308388
... | [
[
6.524053496629545,
0,
-3.7154681055904204
],
[
-2.2694359043583416,
6.186082477079163,
-3.599092471488662
],
[
0,
0,
7.5092097818729995
]
] | [
71,
71,
12,
12,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.57142 | 0 | 0.065055 | 74 | 74 | [
"Lu",
"Mg",
"Mn",
"S"
] |
mp-669556 | mp-669556 | Pu5Pt3 | # generated using pymatgen
data_Pu5Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51997853
_cell_length_b 8.51997853
_cell_length_c 6.02231100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000412
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pu5Pt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51997853
_cell_length_b 8.51997853
_cell_length_c 6.02231100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.505577750000002,
5.4950919100372175,
-3.172592530055946
],
[
1.5055777500000007,
1.8834256303153039,
1.0873964752379233
],
[
4.516733250000002,
7.378517540352521,
-2.0851960548180246
],
[
1.883277419965142e-15,
4.919011693568348,
3.537141566215914e-7
... | [
[
6.022311,
0,
3.687601944809948e-16
],
[
2.8249161299477128e-15,
7.378517540352521,
-4.259988734428764
],
[
0,
0,
8.51997853
]
] | [
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.58284 | 0 | 0.010154 | 193 | 193 | [
"Pt",
"Pu"
] |
mp-1095502 | mp-1095502 | TaCoGe | # generated using pymatgen
data_TaCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74312200
_cell_length_b 6.32793600
_cell_length_c 7.16439900
_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_TaCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74312200
_cell_length_b 6.32793600
_cell_length_c 7.16439900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9357805,
0.129210125184,
1.297014137364
],
[
0.9357804999999998,
3.2931781251839998,
2.2851853626360006
],
[
2.8073414999999997,
6.198725874816001,
5.867384862636001
],
[
2.8073415,
3.034757874816,
4.879213637364001
],
[
0.9357805,
0.900655... | [
[
3.743122,
0,
2.2920011880590197e-16
],
[
-3.874743283804653e-16,
6.327936,
3.874743283804653e-16
],
[
0,
0,
7.164399
]
] | [
73,
73,
73,
73,
27,
27,
27,
27,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.422528 | 0 | 0 | 62 | 62 | [
"Co",
"Ge",
"Ta"
] |
mp-1237608 | mp-1237608 | UBr4(NO2)2 | # generated using pymatgen
data_UBr4(NO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24376682
_cell_length_b 7.09396433
_cell_length_c 7.65453070
_cell_angle_alpha 110.12212278
_cell_angle_beta 73.60796206
_cell_angle_gamma 113.35938900
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_UBr4(NO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24376682
_cell_length_b 7.09396433
_cell_length_c 7.65453070
_cell_angle_alpha 69.87787722
_cell_angle_beta 73.60796206
_cell_angle_gamma 66.64061100
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.524419130754986,
4.714394921395346,
4.917275601551146
],
[
5.679564639027372,
1.5678464027957146,
6.939778638927534
],
[
2.6690806971906635,
4.005104746928878,
8.573276706154783
],
[
5.534903072591695,
2.277136577262182,
3.... | [
[
5.989977682699907,
0,
1.7620418449316024
],
[
2.214006087082452,
6.282241324191061,
2.4404816955470783
],
[
0,
0,
7.6545307
]
] | [
92,
35,
35,
35,
35,
7,
7,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.340915 | 0.2706 | 0.066187 | 2 | 2 | [
"Br",
"N",
"O",
"U"
] |
mp-1112219 | mp-1112219 | K2CuSbCl6 | # generated using pymatgen
data_K2CuSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32097066
_cell_length_b 7.32097066
_cell_length_c 7.32097066
_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_K2CuSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.35341600
_cell_length_b 10.35341600
_cell_length_c 10.35341600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.113382190640176,
1.494386878240549,
3.660485330000001
],
[
6.340146571920529,
4.483160634721648,
10.981455990000002
],
[
4.226764381280352,
2.988773756481098,
7.320970660000002
],
[
0,
0,
0
],
[
3.2042086351034857,
4.434885961006966,
5.... | [
[
6.340146571920529,
0,
3.6604853300000015
],
[
2.1133821906401766,
5.977547512962198,
3.660485330000001
],
[
0,
0,
7.32097066
]
] | [
19,
19,
29,
51,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.559557 | 0.9407 | 0.03718 | 225 | 225 | [
"Cl",
"Cu",
"K",
"Sb"
] |
mp-1114605 | mp-1114605 | Rb2TlAsI6 | # generated using pymatgen
data_Rb2TlAsI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72617710
_cell_length_b 8.72617710
_cell_length_c 8.72617710
_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_Rb2TlAsI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.34067800
_cell_length_b 12.34067800
_cell_length_c 12.34067800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.5190303488406736,
1.781223441679955,
4.363088550000001
],
[
7.557091046522021,
5.343670325039865,
13.089265649999998
],
[
5.038060697681347,
3.5624468833599092,
8.7261771
],
[
0,
0,
0
],
[
3.6961228502469416,
5.460233587063401,
6.401872... | [
[
7.557091046522022,
0,
4.363088549999999
],
[
2.5190303488406727,
7.12489376671982,
4.363088549999999
],
[
0,
0,
8.7261771
]
] | [
37,
37,
81,
33,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.010203 | 0.9095 | 0.034766 | 225 | 225 | [
"As",
"I",
"Rb",
"Tl"
] |
mp-1101421 | mp-1101421 | SrNiO3 | # generated using pymatgen
data_SrNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49100000
_cell_length_b 5.51572700
_cell_length_c 7.79842000
_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_SrNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49100000
_cell_length_b 5.51572700
_cell_length_c 7.79842000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.004821097999999664,
5.486317143636,
1.9496050000000005
],
[
2.740678902,
2.728453643636,
1.9496050000000005
],
[
2.750321098,
2.787273356364,
5.848815
],
[
5.486178902,
0.029409856364,
5.848815
],
[
-1.6887043538801582e-16,
2.7578635,
1... | [
[
5.491,
0,
3.362267787059058e-16
],
[
-3.3774087077603164e-16,
5.515727,
3.3774087077603164e-16
],
[
0,
0,
7.79842
]
] | [
38,
38,
38,
38,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.762528 | 0 | 0.04797 | 62 | 62 | [
"Ni",
"O",
"Sr"
] |
mp-849768 | mp-849768 | Li3CrCo3O8 | # generated using pymatgen
data_Li3CrCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84796443
_cell_length_b 5.84796443
_cell_length_c 5.84796434
_cell_angle_alpha 58.23076253
_cell_angle_beta 58.23076253
_cell_angle_gamma 58.23077046
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3CrCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69088762
_cell_length_b 5.69088762
_cell_length_c 14.51308331
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.200701477108934,
4.66671246851568,
7.077503983168919
],
[
0,
0,
2.92398217
],
[
0.8574017221866786,
2.33335623425784,
4.308489441056306
],
[
0,
0,
0
],
[
4.200701477108934,
4.66671246851568,
4.15352181316892
],
[
0.8574017221866... | [
[
4.971796065471153,
0,
2.769014542112613
],
[
1.7148034443733573,
4.66671246851568,
2.769014542112613
],
[
0,
0,
5.84796434
]
] | [
3,
3,
3,
24,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.766426 | 0 | 0.060499 | 166 | 166 | [
"Co",
"Cr",
"Li",
"O"
] |
mp-11231 | mp-11231 | YAl3 | # generated using pymatgen
data_YAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26223300
_cell_length_b 4.26223300
_cell_length_c 4.26223300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YA... | # generated using pymatgen
data_YAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26223300
_cell_length_b 4.26223300
_cell_length_c 4.26223300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YA... | [
[
0,
0,
0
],
[
-1.304932500167555e-16,
2.1311165,
2.1311165
],
[
2.1311165,
2.1311165,
2.60986500033511e-16
],
[
2.1311165,
0,
2.1311165
]
] | [
[
4.262233,
0,
2.60986500033511e-16
],
[
-2.60986500033511e-16,
4.262233,
2.60986500033511e-16
],
[
0,
0,
4.262233
]
] | [
39,
13,
13,
13
] | [
1,
1,
1
] | -0.424922 | 0 | 0.012949 | 221 | 221 | [
"Y",
"Al"
] |
mp-1209075 | mp-1209075 | RbYbZnTe3 | # generated using pymatgen
data_RbYbZnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80915147
_cell_length_b 8.80915147
_cell_length_c 11.75148200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.92776862
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_RbYbZnTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27302800
_cell_length_b 17.09227399
_cell_length_c 11.75148200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.136513998692287,
4.19564049682759,
8.8136115
],
[
5.759721481385953e-16,
4.350496499195527,
2.937870499999999
],
[
0,
0,
0
],
[
0,
0,
5.875741
],
[
-4.750629940775742e-16,
7.901706989701,
8.8136115
],
[
2.1365139986922874,
0... | [
[
4.273027997384575,
0,
1.2104503164960579e-15
],
[
-2.1365139986922883,
8.546136996023119,
5.394049575469851e-16
],
[
0,
0,
11.751482
]
] | [
37,
37,
70,
70,
30,
30,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.127913 | 0 | 0.075103 | 63 | 63 | [
"Rb",
"Te",
"Yb",
"Zn"
] |
mp-30612 | mp-30612 | Er7Rh3 | # generated using pymatgen
data_Er7Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.72945012
_cell_length_b 9.72945012
_cell_length_c 6.11311600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000080
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er7Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.72945012
_cell_length_b 9.72945012
_cell_length_c 6.11311600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.03275407552799996,
2.0868215558097134,
2.9137524692234265e-8
],
[
3.0893120755280004,
1.0434107779048567,
1.8072405096336996
],
[
1.2426192024360008,
3.86302043165962,
6.690947766186998
],
[
4.299177202436002,
7.726040863319239,
1.0787588361389088e-7
... | [
[
6.113116,
0,
3.7432039711082357e-16
],
[
3.225933187768649e-15,
8.425950900849177,
-4.864724942351529
],
[
0,
0,
9.729450119999997
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.647701 | 0 | 0 | 186 | 186 | [
"Er",
"Rh"
] |
mp-1228160 | mp-1228160 | Ba3P4O13 | # generated using pymatgen
data_Ba3P4O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77714800
_cell_length_b 7.36389390
_cell_length_c 8.20382378
_cell_angle_alpha 82.56684399
_cell_angle_beta 75.75957075
_cell_angle_gamma 70.30241909
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba3P4O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77714800
_cell_length_b 7.36389390
_cell_length_c 8.20382378
_cell_angle_alpha 82.56684399
_cell_angle_beta 75.75957075
_cell_angle_gamma 70.30241909
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.938859291689105,
2.83911867534166,
7.234577800004518
],
[
4.993171337682567,
4.024833619728143,
3.3402086055815805
],
[
5.599723284940316,
0.014429624718105598,
9.612371481857746
],
[
1.8599592374797658,
5.433986179111394,
4.615958121153207
],
[
... | [
[
5.599627876565027,
0,
1.4211286563502457
],
[
2.318950843984391,
6.9240041833520145,
0.9526628063302714
],
[
0,
0,
8.20382378
]
] | [
56,
56,
56,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.112461 | 5.1274 | 0.002117 | 1 | 1 | [
"Ba",
"O",
"P"
] |
mp-642644 | mp-642644 | V2H | # generated using pymatgen
data_V2H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.66696892
_cell_length_b 2.66696892
_cell_length_c 4.44359888
_cell_angle_alpha 83.90276366
_cell_angle_beta 83.90276366
_cell_angle_gamma 67.19045380
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2H... | # generated using pymatgen
data_V2H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44299601
_cell_length_b 2.95138601
_cell_length_c 4.44359888
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.32603652
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2H... | [
[
0.9871260780769192,
0.6611234869464417,
1.345338898734325
],
[
2.6742800564131235,
1.7910876789027566,
3.6648101061735026
],
[
0,
0,
0
]
] | [
[
2.651882059828019,
0,
0.283275062453914
],
[
1.0095240746620235,
2.452211165849198,
0.283275062453914
],
[
0,
0,
4.44359888
]
] | [
23,
23,
1
] | [
1,
1,
1
] | -0.198217 | 0 | 0 | 12 | 12 | [
"V",
"H"
] |
mp-1095472 | mp-1095472 | ZrGeIr | # generated using pymatgen
data_ZrGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07845700
_cell_length_b 6.62580600
_cell_length_c 7.60323400
_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_ZrGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07845700
_cell_length_b 6.62580600
_cell_length_c 7.60323400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.01961425,
0.142547590284,
6.191001713605999
],
[
1.0196142499999998,
3.4554505902840003,
5.213849286394001
],
[
3.0588427499999997,
6.483258409716,
1.4122322863940004
],
[
3.05884275,
3.170355409716,
2.3893847136060002
],
[
1.0196142499999998,
... | [
[
4.078457,
0,
2.4973346552550584e-16
],
[
-4.057136054835664e-16,
6.625806,
4.057136054835664e-16
],
[
0,
0,
7.603234
]
] | [
40,
40,
40,
40,
32,
32,
32,
32,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.891626 | 0 | 0 | 62 | 62 | [
"Ge",
"Ir",
"Zr"
] |
mp-12058 | mp-12058 | Er(PRu)2 | # generated using pymatgen
data_Er(PRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54782313
_cell_length_b 5.54782313
_cell_length_c 5.54782313
_cell_angle_alpha 137.15109776
_cell_angle_beta 137.15109776
_cell_angle_gamma 62.20565176
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Er(PRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05295200
_cell_length_b 4.05295200
_cell_length_c 9.50055399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.9917167247469003,
2.326115324084437,
-0.4719383888851008
],
[
1.2002700002559048,
1.4017889220611353,
3.0588848824830386
],
[
0.5075434984007627,
2.7959281846091795,
1.2934732468216639
],
[
2.6844432266020424,
0.931976061536393... | [
[
3.772893090702682,
0,
-1.48043831824642
],
[
-0.580906365699877,
3.727904246145573,
-1.4804383181556418
],
[
0,
0,
5.54782313
]
] | [
68,
15,
15,
44,
44
] | [
1,
1,
1
] | -1.031462 | 0 | 0 | 139 | 139 | [
"Er",
"P",
"Ru"
] |
mp-1209823 | mp-1209823 | Ni2PPd | # generated using pymatgen
data_Ni2PPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57853977
_cell_length_b 4.57853977
_cell_length_c 6.55722000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.43276013
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ni2PPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47228800
_cell_length_b 8.47321201
_cell_length_c 6.55722000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-4.294791024714163e-16,
1.247968557304466,
6.198795797580001
],
[
1.736144001716423,
2.988637446417821,
0.3584242024200008
],
[
1.736144001716423,
2.988637446417821,
2.920185797580001
],
[
-4.294791024714163e-16,
1.247968557304466,
3.6370342024200006
]... | [
[
3.4722880034328476,
0,
9.83619137364262e-16
],
[
-1.7361440017164247,
4.2366060037222875,
2.8035470370496793e-16
],
[
0,
0,
6.55722
]
] | [
28,
28,
28,
28,
15,
15,
46,
46
] | [
1,
1,
1
] | -0.481918 | 0 | 0 | 63 | 63 | [
"Ni",
"P",
"Pd"
] |
mp-978857 | mp-978857 | SrHgO2 | # generated using pymatgen
data_SrHgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79838103
_cell_length_b 6.79838103
_cell_length_c 6.79838099
_cell_angle_alpha 33.33543616
_cell_angle_beta 33.33543616
_cell_angle_gamma 33.33543316
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrHgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89983416
_cell_length_b 3.89983416
_cell_length_c 19.24410921
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7182612449329207,
1.6632573766952694,
4.517744108396005
],
[
0,
0,
0
],
[
4.871200262234653,
2.980603790244471,
4.125288731585236
],
[
0.5653222276311894,
0.3459109631460686,
4.910199485206775
]
] | [
[
3.735979871605795,
0,
1.118553613396006
],
[
1.700542618260047,
3.326514753390539,
1.118553613396006
],
[
0,
0,
6.79838099
]
] | [
38,
80,
8,
8
] | [
1,
1,
1
] | -2.042306 | 2.2989 | 0 | 166 | 166 | [
"Hg",
"O",
"Sr"
] |
mp-1105130 | mp-1105130 | PrInO3 | # generated using pymatgen
data_PrInO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71338200
_cell_length_b 5.99991100
_cell_length_c 8.32512700
_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_PrInO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71338200
_cell_length_b 5.99991100
_cell_length_c 8.32512700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.09964709546199967,
5.643312289626,
2.0812817500000005
],
[
2.757043904538,
2.643356789626,
2.0812817500000005
],
[
5.613734904538,
0.356598710374,
6.243845250000001
],
[
2.956338095462,
3.356554210374,
6.243845250000001
],
[
-1.8369429503297488... | [
[
5.713382,
0,
3.4984374893030515e-16
],
[
-3.6738859006594976e-16,
5.999911,
3.6738859006594976e-16
],
[
0,
0,
8.325127
]
] | [
59,
59,
59,
59,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.860685 | 2.6361 | 0.005396 | 62 | 62 | [
"In",
"O",
"Pr"
] |
mp-1105932 | mp-1105932 | Li2MgSi | # generated using pymatgen
data_Li2MgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36734900
_cell_length_b 6.36734900
_cell_length_c 6.36734900
_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_Li2MgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36734900
_cell_length_b 6.36734900
_cell_length_c 6.36734900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1836745,
3.1836745,
3.1836745000000004
],
[
3.1836745,
3.1836745,
3.89887678595205e-16
],
[
3.1836745,
0,
3.1836745
],
[
-1.949438392976025e-16,
3.1836745,
3.1836745
],
[
1.7320017035370001,
1.7320017035370001,
4.635347296463
],
[
... | [
[
6.367349,
0,
3.89887678595205e-16
],
[
-3.89887678595205e-16,
6.367349,
3.89887678595205e-16
],
[
0,
0,
6.367349
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
12,
12,
12,
12,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.228104 | 0.218 | 0 | 215 | 215 | [
"Li",
"Mg",
"Si"
] |
mp-1101261 | mp-1101261 | VCr2O6 | # generated using pymatgen
data_VCr2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55332900
_cell_length_b 4.55332900
_cell_length_c 8.85673200
_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_VCr2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55332900
_cell_length_b 4.55332900
_cell_length_c 8.85673200
_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
],
[
2.2766645,
2.2766645,
4.428366
],
[
0,
0,
2.95774993506
],
[
0,
0,
5.898982064939999
],
[
2.2766645,
2.2766645,
1.4706160649400002
],
[
2.2766645,
2.2766645,
7.386115935059999
],
[
0.8862053166119997,
... | [
[
4.553329,
0,
2.788109892657409e-16
],
[
-2.788109892657409e-16,
4.553329,
2.788109892657409e-16
],
[
0,
0,
8.856732
]
] | [
23,
23,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.213218 | 0 | 0.044458 | 136 | 136 | [
"Cr",
"O",
"V"
] |
mp-1216439 | mp-1216439 | V6CoNi | # generated using pymatgen
data_V6CoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65114800
_cell_length_b 4.65114800
_cell_length_c 4.65114800
_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_V6CoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65114800
_cell_length_b 4.65114800
_cell_length_c 4.65114800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.4240033776401535e-16,
2.325574,
3.4869842601920005
],
[
2.325574,
1.164163739808,
2.1368480764597933e-16
],
[
3.486984260192,
0,
2.325574
],
[
-1.4240033776401535e-16,
2.325574,
1.1641637398080003
],
[
2.325574,
3.486984260192,
3.55916... | [
[
4.651148,
0,
2.848006755280307e-16
],
[
-2.848006755280307e-16,
4.651148,
2.848006755280307e-16
],
[
0,
0,
4.651148
]
] | [
23,
23,
23,
23,
23,
23,
27,
28
] | [
1,
1,
1
] | -0.175713 | 0 | 0.000511 | 200 | 200 | [
"Co",
"Ni",
"V"
] |
mp-8479 | mp-8479 | Tl4SiS4 | # generated using pymatgen
data_Tl4SiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75744255
_cell_length_b 8.75744255
_cell_length_c 7.80755750
_cell_angle_alpha 72.29889034
_cell_angle_beta 72.29889034
_cell_angle_gamma 84.38294774
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tl4SiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.97685800
_cell_length_b 11.76317800
_cell_length_c 7.80755750
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.22863203
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
7.4081340372483835,
1.7959364630456165,
4.054541484823651
],
[
3.629761529469503,
1.5993496175568747,
3.0537536659773923
],
[
7.2512080975599,
0.2931283060215751,
7.367296039440466
],
[
4.897996477946653,
4.811914382173353,
1.901187574551225
],
[
... | [
[
7.4379133184791995,
0,
2.373899657229848
],
[
2.521467006419959,
8.342677197790769,
0.8571705346942452
],
[
0,
0,
8.75744255
]
] | [
81,
81,
81,
81,
81,
81,
81,
81,
14,
14,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.759244 | 2.0501 | 0 | 9 | 9 | [
"S",
"Si",
"Tl"
] |
mp-27496 | mp-27496 | YUO4 | # generated using pymatgen
data_YUO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78802300
_cell_length_b 3.78802300
_cell_length_c 5.38699300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YU... | # generated using pymatgen
data_YUO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78802300
_cell_length_b 3.78802300
_cell_length_c 5.38699300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YU... | [
[
1.8940114999999997,
1.8940115,
2.6934965000000006
],
[
0,
0,
0
],
[
1.8940115,
0,
4.1046785732730005
],
[
-1.1597475605116386e-16,
1.8940115,
1.2823144267270001
],
[
1.8940115,
0,
1.2823144267270001
],
[
-1.1597475605116386e-16,
... | [
[
3.788023,
0,
2.319495121023277e-16
],
[
-2.319495121023277e-16,
3.788023,
2.319495121023277e-16
],
[
0,
0,
5.386993
]
] | [
39,
92,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.903174 | 0 | 0 | 123 | 123 | [
"O",
"U",
"Y"
] |
mp-23083 | mp-23083 | KAs4BrO6 | # generated using pymatgen
data_KAs4BrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34714576
_cell_length_b 5.34714576
_cell_length_c 9.23111000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999707
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KAs4BrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34714576
_cell_length_b 5.34714576
_cell_length_c 9.23111000
_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,
4.615555
],
[
2.6735729984043455,
1.5435879991791561,
1.9181785024500004
],
[
1.7280359363294706e-15,
3.087175998358311,
1.9181785024500002
],
[
1.7280359363294706e-15,
3.087175998358311,
7.31293149755
],
[
2.6735729984043455,
1.5435879... | [
[
5.347145996808691,
0,
1.5147231818161159e-15
],
[
-2.6735729984043446,
4.630763997537468,
3.2741824697791713e-16
],
[
0,
0,
9.23111
]
] | [
19,
33,
33,
33,
33,
35,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.712931 | 2.8419 | 0 | 191 | 191 | [
"As",
"Br",
"K",
"O"
] |
mp-867500 | mp-867500 | PuI2 | # generated using pymatgen
data_PuI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79224000
_cell_length_b 7.79224000
_cell_length_c 4.57504000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu... | # generated using pymatgen
data_PuI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79224000
_cell_length_b 7.79224000
_cell_length_c 4.57504000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pu... | [
[
4.57504,
3.89612,
3.8961200000000002
],
[
2.28752,
0,
1.4007020229927768e-16
],
[
-3.7941607298209275e-16,
6.19633470232,
6.196334702320001
],
[
4.57504,
1.5959052976800001,
1.5959052976800003
],
[
2.2875199999999998,
5.492025297680001,
2... | [
[
4.57504,
0,
2.8014040459855537e-16
],
[
-4.771370887093985e-16,
7.79224,
4.771370887093985e-16
],
[
0,
0,
7.79224
]
] | [
94,
94,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.273908 | 0 | 0 | 136 | 136 | [
"I",
"Pu"
] |
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