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-989606 | mp-989606 | CaReN3 | # generated using pymatgen
data_CaReN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45025050
_cell_length_b 7.45025050
_cell_length_c 6.28517872
_cell_angle_alpha 74.40222735
_cell_angle_beta 74.40222735
_cell_angle_gamma 83.94091052
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaReN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.07837000
_cell_length_b 9.96467000
_cell_length_c 6.28517872
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.20150527
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2099664948661637,
6.539981268559241,
1.7955160553206808
],
[
2.061547454385783,
2.1129424004827952,
5.909308281104045
],
[
4.704048142678949,
0.6312867211325706,
8.13111246135876
],
[
5.85246718315933,
5.058325589209016,
4.0173202355753945
],
[
... | [
[
6.053714570351908,
0,
1.6899737995157926
],
[
1.8603000671932046,
7.1712679896918115,
0.7864042171636474
],
[
0,
0,
7.4502505
]
] | [
20,
20,
20,
20,
75,
75,
75,
75,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.7369 | 1.81 | 0 | 15 | 15 | [
"Ca",
"N",
"Re"
] |
mp-8188 | mp-8188 | KScO2 | # generated using pymatgen
data_KScO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43839722
_cell_length_b 6.43839722
_cell_length_c 6.43839709
_cell_angle_alpha 29.22420815
_cell_angle_beta 29.22420815
_cell_angle_gamma 29.22421095
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KScO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24847783
_cell_length_b 3.24847783
_cell_length_c 18.47752149
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.3041437578138853,
1.390606649108259,
4.038704185472318
],
[
3.567510388510754,
2.153079056027616,
5.631158855292801
],
[
1.040777127117016,
0.6281342421889023,
2.4462495156518353
]
] | [
[
3.14340860228645,
0,
0.8195056404723194
],
[
1.4648789133413203,
2.7812132982165183,
0.8195056404723193
],
[
0,
0,
6.43839709
]
] | [
19,
21,
8,
8
] | [
1,
1,
1
] | -3.098327 | 3.6972 | 0 | 166 | 166 | [
"K",
"Sc",
"O"
] |
mp-755568 | mp-755568 | GaBiO3 | # generated using pymatgen
data_GaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64157234
_cell_length_b 5.64157234
_cell_length_c 5.64157261
_cell_angle_alpha 59.33723539
_cell_angle_beta 59.33723539
_cell_angle_gamma 59.33722595
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58496247
_cell_length_b 5.58496247
_cell_length_c 13.88778718
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1748430505239704,
2.2338289758774295,
5.709962825887389
],
[
6.420732121023024,
4.517646141884421,
5.653637450674438
],
[
1.386442565794825,
0.9755050966538942,
3.20778386039211
],
[
4.632331636293879,
3.2593222626608855,
8.793031095179158
],
[
... | [
[
4.852789594350374,
0,
2.7644609297870484
],
[
1.6389885466477332,
4.567634332013982,
2.7644609297870484
],
[
0,
0,
5.64157261
]
] | [
31,
31,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.91439 | 3.0727 | 0.051113 | 161 | 161 | [
"Ga",
"Bi",
"O"
] |
mp-1224378 | mp-1224378 | Ge(SbTe)4 | # generated using pymatgen
data_Ge(SbTe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33424947
_cell_length_b 4.33424947
_cell_length_c 17.36731600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999198
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ge(SbTe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33424947
_cell_length_b 4.33424947
_cell_length_c 17.36731600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
2.167124997703747,
1.2511899985623822,
7.91046509168
],
[
2.8368973853729996e-16,
2.502379997124765,
9.45685090832
],
[
2.8368973853729996e-16,
2.502379997124765,
3.7202527603600006
],
[
2.167124997703747,
1.2511899985623822,
... | [
[
4.334249995407494,
0,
1.2277930970555867e-15
],
[
-2.1671249977037474,
3.753569995687147,
2.653962370070806e-16
],
[
0,
0,
17.367316
]
] | [
32,
51,
51,
51,
51,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.266626 | 0.0959 | 0.019773 | 164 | 164 | [
"Ge",
"Sb",
"Te"
] |
mp-864972 | mp-864972 | Mg2PdAu | # generated using pymatgen
data_Mg2PdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59012286
_cell_length_b 4.59012286
_cell_length_c 4.59012286
_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_Mg2PdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49141400
_cell_length_b 6.49141400
_cell_length_c 6.49141400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.975163003251683,
2.8108647159211464,
6.885184290000001
],
[
1.3250543344172276,
0.9369549053070493,
2.2950614300000005
],
[
0,
0,
0
],
[
2.6501086688344557,
1.8739098106140972,
4.590122860000001
]
] | [
[
3.9751630032516823,
0,
2.2950614300000005
],
[
1.3250543344172276,
3.7478196212281953,
2.2950614300000005
],
[
0,
0,
4.59012286
]
] | [
12,
12,
46,
79
] | [
1,
1,
1
] | -0.674063 | 0 | 0.000392 | 225 | 225 | [
"Mg",
"Pd",
"Au"
] |
mp-30343 | mp-30343 | InAg3 | # generated using pymatgen
data_InAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24711000
_cell_length_b 4.24711000
_cell_length_c 4.24711000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | # generated using pymatgen
data_InAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24711000
_cell_length_b 4.24711000
_cell_length_c 4.24711000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | [
[
0,
0,
0
],
[
-1.3003024167816788e-16,
2.123555,
2.123555
],
[
2.123555,
2.123555,
2.6006048335633577e-16
],
[
2.123555,
0,
2.123555
]
] | [
[
4.24711,
0,
2.6006048335633577e-16
],
[
-2.6006048335633577e-16,
4.24711,
2.6006048335633577e-16
],
[
0,
0,
4.24711
]
] | [
49,
47,
47,
47
] | [
1,
1,
1
] | -0.033379 | 0 | 0 | 221 | 221 | [
"In",
"Ag"
] |
mp-1105344 | mp-1105344 | DyCrTeO6 | # generated using pymatgen
data_DyCrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18389400
_cell_length_b 5.18389409
_cell_length_c 9.80296400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999942
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_DyCrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18389404
_cell_length_b 5.18389404
_cell_length_c 9.80296400
_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,
4.901482
],
[
0,
0,
0
],
[
2.591947015222816,
1.4964613067926156,
7.352223
],
[
-5.999999819886727e-8,
2.992922613585232,
2.4507410000000007
],
[
2.591947015222816,
1.4964613067926156,
2.4507410000000007
],
[
-5.999999819886... | [
[
5.183894090445629,
0,
1.4684776805353602e-15
],
[
-2.5919471352228127,
4.489383920377848,
3.174219652218691e-16
],
[
0,
0,
9.802964
]
] | [
66,
66,
24,
24,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.543945 | 2.7169 | 0 | 163 | 163 | [
"Cr",
"Dy",
"O",
"Te"
] |
mp-1028823 | mp-1028823 | MoW3Se8 | # generated using pymatgen
data_MoW3Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32653181
_cell_length_b 3.32653181
_cell_length_c 37.84093900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999624
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_MoW3Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32653181
_cell_length_b 3.32653181
_cell_length_c 37.84093900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.209827959332994e-16,
1.9205739995877549,
27.178421936091997
],
[
1.6632659995273595,
0.9602869997938772,
34.287220736632
],
[
1.6632659995273595,
0.9602869997938772,
20.069623135552
],
[
3.209827959332994e-16,
1.9205739995877549,
12.958743083367
],
... | [
[
3.326531999054718,
0,
9.4232982174576e-16
],
[
-1.6632659995273587,
2.880860999381632,
2.0369132666891758e-16
],
[
0,
0,
37.840939
]
] | [
42,
74,
74,
74,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.90011 | 1.4261 | 0.063091 | 156 | 156 | [
"Mo",
"Se",
"W"
] |
mp-1214496 | mp-1214496 | Ba3VO5 | # generated using pymatgen
data_Ba3VO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92862348
_cell_length_b 7.92862348
_cell_length_c 7.92862348
_cell_angle_alpha 124.18845904
_cell_angle_beta 124.18845904
_cell_angle_gamma 82.88660088
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba3VO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42149000
_cell_length_b 7.42149000
_cell_length_c 11.88676800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.179747762535497,
1.5738131357763454,
2.227613245985669
],
[
3.53924328760649,
4.7214394073290356,
-1.245783742042991
],
[
0.5970088112557467,
2.010640709742427,
-1.7366984939783041
],
[
4.1219822388862415,
4.284611833362952,
-5.210095482079016
],
[... | [
[
6.5585080000655935,
0,
-3.4733969882882483
],
[
-1.839516949923605,
6.29525254310538,
-3.473396987769072
],
[
0,
0,
7.928623479999999
]
] | [
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56,
56,
56,
56,
56,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.89408 | 1.2467 | 0.012889 | 140 | 140 | [
"Ba",
"O",
"V"
] |
mp-1104157 | mp-1104157 | Cu2Ag(SeO5)2 | # generated using pymatgen
data_Cu2Ag(SeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59570468
_cell_length_b 5.59570468
_cell_length_c 8.20257081
_cell_angle_alpha 64.70109014
_cell_angle_beta 64.70109014
_cell_angle_gamma 66.80722031
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Cu2Ag(SeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.34273600
_cell_length_b 6.16124400
_cell_length_c 8.20257081
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.79045463
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.6929099149203615,
2.5333764277877692e-17,
6.945775891695833
],
[
4.107785643957929,
2.4436090540160946,
5.714056216206063
],
[
4.107785643957929,
2.4436090540160946,
1.8616244960161463
],
[
1.9036514039451815,
4.484521110366553,
3.3787027539979118
],... | [
[
5.385819829840724,
0,
-1.518175097368002
],
[
-2.5560683717655897,
4.887218108032189,
-0.9452642536115368
],
[
0,
0,
7.7048634403798335
]
] | [
29,
29,
47,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.825657 | 0.0372 | 0.046401 | 12 | 12 | [
"Ag",
"Cu",
"O",
"Se"
] |
mp-1279869 | mp-1279869 | Ba2FeMoO6 | # generated using pymatgen
data_Ba2FeMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80002902
_cell_length_b 8.18456460
_cell_length_c 5.79968030
_cell_angle_alpha 89.99713573
_cell_angle_beta 89.98531459
_cell_angle_gamma 90.00546234
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2FeMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79985466
_cell_length_b 5.79985466
_cell_length_c 8.18456460
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.002378038008211957,
2.896569031543997,
6.138581632602429
],
[
2.8980722705128557,
0.003056431413882232,
2.0464009180931955
],
[
2.9035476422897535,
5.796554074668215,
6.138410345236966
],
[
5.799224498492,
2.9031342694197364,
2.046229624429977
],
[... | [
[
5.800028993642005,
0,
0.0005529505094150266
],
[
0.0014865364771560541,
5.799680102243324,
-0.0002899314823391506
],
[
0,
0,
8.184564599999998
]
] | [
56,
56,
56,
56,
26,
26,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.500276 | 0.8641 | 0.000837 | 136 | 136 | [
"Ba",
"Fe",
"Mo",
"O"
] |
mp-673255 | mp-673255 | Cu9Se8 | # generated using pymatgen
data_Cu9Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86975950
_cell_length_b 3.90853256
_cell_length_c 31.65062034
_cell_angle_alpha 60.94626402
_cell_angle_beta 60.91907174
_cell_angle_gamma 60.29897630
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cu9Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86975950
_cell_length_b 3.90685179
_cell_length_c 26.27738525
_cell_angle_alpha 85.61990160
_cell_angle_beta 85.99706587
_cell_angle_gamma 60.34221792
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.115643815806795,
2.276102523984694,
25.629658694735475
],
[
1.9032325813475228,
1.4714342034342258,
22.37196210985678
],
[
4.0775310542818595,
2.872362304465595,
20.7774616437377
],
[
2.114014045641428,
2.0163980534906254,
17.422115736634005
],
[
... | [
[
3.869732118036853,
0,
0.014557557290235187
],
[
1.9321331849380223,
3.383859781285086,
0.282568989202503
],
[
0,
0,
26.26943740639826
]
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.337303 | 0 | 0.011069 | 1 | 1 | [
"Cu",
"Se"
] |
mp-776150 | mp-776150 | ScAgO3 | # generated using pymatgen
data_ScAgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48896906
_cell_length_b 6.48896906
_cell_length_c 3.22046400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.21610448
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScAgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05978800
_cell_length_b 10.17185800
_cell_length_c 3.22046400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6102319999999999,
3.158553320353385,
5.747200371058545
],
[
1.610232,
0,
3.24448453
],
[
0,
0,
0
],
[
3.220464,
3.158553320353385,
2.5027158410585457
],
[
3.220464,
1.9763826178248016,
-0.23222022794574254
],
[
3.220464,
0.2... | [
[
3.220464,
0,
1.971965464684641e-16
],
[
-3.8681122137070183e-16,
6.317106640706771,
-1.483537377882909
],
[
0,
0,
6.48896906
]
] | [
21,
21,
47,
47,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.113057 | 0.3819 | 0.060727 | 65 | 65 | [
"Sc",
"Ag",
"O"
] |
mp-1222277 | mp-1222277 | LiSbSe2 | # generated using pymatgen
data_LiSbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08089300
_cell_length_b 4.08089300
_cell_length_c 5.58355100
_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_LiSbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08089300
_cell_length_b 4.08089300
_cell_length_c 5.58355100
_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
],
[
2.0404465,
2.0404465,
2.7917755000000004
],
[
0,
0,
2.7917755
],
[
2.0404465,
2.0404465,
2.49882627505642e-16
]
] | [
[
4.080893,
0,
2.49882627505642e-16
],
[
-2.49882627505642e-16,
4.080893,
2.49882627505642e-16
],
[
0,
0,
5.583551
]
] | [
3,
51,
34,
34
] | [
1,
1,
1
] | -0.828729 | 0.3349 | 0.044216 | 123 | 123 | [
"Li",
"Sb",
"Se"
] |
mp-13351 | mp-13351 | RbUAgSe3 | # generated using pymatgen
data_RbUAgSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00599875
_cell_length_b 8.00599875
_cell_length_c 10.92069600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.02361782
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_RbUAgSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27584000
_cell_length_b 15.43053000
_cell_length_c 10.92069600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.042549515458244e-16,
3.9184750809835833,
8.190522
],
[
2.1379200004942227,
3.7967899213665195,
2.730174000000002
],
[
0,
0,
5.460348
],
[
0,
0,
0
],
[
1.274802753029997e-16,
7.076641657045576,
2.730174000000002
],
[
2.1379200004... | [
[
4.275840000988445,
0,
1.2112468922859606e-15
],
[
-2.1379200004942227,
7.715265002350104,
4.902260371582605e-16
],
[
0,
0,
10.920696
]
] | [
37,
37,
92,
92,
47,
47,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.261826 | 0 | 0 | 63 | 63 | [
"Ag",
"Rb",
"Se",
"U"
] |
mp-33218 | mp-33218 | CuI4 | # generated using pymatgen
data_CuI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88112569
_cell_length_b 6.88112569
_cell_length_c 6.88112569
_cell_angle_alpha 131.91855745
_cell_angle_beta 131.91855745
_cell_angle_gamma 70.35768699
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CuI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60654600
_cell_length_b 5.60654600
_cell_length_c 11.24868201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
1.1221274621689565,
4.352922314107494,
-1.0921376210414833
],
[
4.042582622104832,
1.9658658288356117,
-1.0921376211251328
],
[
0.5434579074677129,
0.6648960591906121,
4.491757017123885
],
[
2.494536883739989,
3.0519525444624938,... | [
[
5.120212622875991,
0,
-2.284027316493144
],
[
-1.0188601851352466,
5.017818373298106,
-2.2840273163173057
],
[
0,
0,
6.88112569
]
] | [
29,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.169409 | 0 | 0 | 121 | 121 | [
"Cu",
"I"
] |
mp-754542 | mp-754542 | LiVS2 | # generated using pymatgen
data_LiVS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31470855
_cell_length_b 6.31470855
_cell_length_c 6.31470827
_cell_angle_alpha 32.22128658
_cell_angle_beta 32.22128658
_cell_angle_gamma 32.22128281
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiVS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50457616
_cell_length_b 3.50457616
_cell_length_c 17.94529807
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.4549846683040037,
1.4962769089103816,
4.12984970503687
],
[
1.1945317099953525,
0.72804944067616,
2.17904003684465
],
[
3.7154376266126548,
2.2645043771446027,
6.08065937322909
]
] | [
[
3.3669433526264947,
0,
0.9724955700368698
],
[
1.5430259839815132,
2.9925538178207627,
0.9724955700368698
],
[
0,
0,
6.31470827
]
] | [
3,
23,
16,
16
] | [
1,
1,
1
] | -1.317781 | 0 | 0.043545 | 166 | 166 | [
"Li",
"V",
"S"
] |
mp-568098 | mp-568098 | Nd3Se4 | # generated using pymatgen
data_Nd3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75326217
_cell_length_b 7.75326217
_cell_length_c 7.75326217
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nd3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.95269600
_cell_length_b 8.95269600
_cell_length_c 8.95269600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.654922838525043,
4.747884039499395,
0.6461051802604066
],
[
0.4568653548156298,
3.9565700329161624,
3.2305259040950514
],
[
3.654922838525043,
1.5826280131664656,
4.5227362652604075
],
[
0.4568653548156301,
2.3739420197496974,
-0.6461051809049497
],
... | [
[
7.309845677050087,
0,
-2.5844207244791852
],
[
-3.6549228385250445,
6.33051205266586,
-2.5844207227604077
],
[
0,
0,
7.75326217
]
] | [
60,
60,
60,
60,
60,
60,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -2.119567 | 0 | 0.016847 | 220 | 220 | [
"Nd",
"Se"
] |
mp-996988 | mp-996988 | LiAgO2 | # generated using pymatgen
data_LiAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04980500
_cell_length_b 3.15881900
_cell_length_c 5.34660200
_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_LiAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04980500
_cell_length_b 3.15881900
_cell_length_c 5.34660200
_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
],
[
1.5249025,
1.5794095,
2.673301
],
[
-9.671093943589607e-17,
1.5794095,
1.311302259918
],
[
-9.671093943589607e-17,
1.5794095,
4.035299740082
]
] | [
[
3.049805,
0,
1.8674669656367967e-16
],
[
-1.9342187887179214e-16,
3.158819,
1.9342187887179214e-16
],
[
0,
0,
5.346602
]
] | [
3,
47,
8,
8
] | [
1,
1,
1
] | -1.06053 | 0.1239 | 0.046271 | 47 | 47 | [
"Li",
"Ag",
"O"
] |
mp-1217191 | mp-1217191 | Ti3Si3Mo2 | # generated using pymatgen
data_Ti3Si3Mo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05289100
_cell_length_b 7.44171008
_cell_length_c 7.35508081
_cell_angle_alpha 120.39038980
_cell_angle_beta 90.00162703
_cell_angle_gamma 89.99678602
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ti3Si3Mo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44171008
_cell_length_b 12.68896385
_cell_length_c 5.05289100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.789724532612573,
4.9237188444722175,
-2.7516495314035914
],
[
3.7894864366245518,
0.001906504834638857,
5.640601539710027
],
[
2.5282235640445254,
4.271071527830558,
0.05174010546366251
],
[
2.5281199899358913,
2.130034502490075,
3.7024669983109555
]... | [
[
5.052890997962696,
0,
0.00014348709996455573
],
[
0.0003105335215187512,
6.419208197437408,
-3.5904008851863476
],
[
0,
0,
7.35508081
]
] | [
22,
22,
22,
22,
22,
22,
14,
14,
14,
14,
14,
14,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.58289 | 0 | 0.026904 | 38 | 38 | [
"Mo",
"Si",
"Ti"
] |
mp-1079897 | mp-1079897 | SmAl4 | # generated using pymatgen
data_SmAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91010157
_cell_length_b 7.91010157
_cell_length_c 7.91010157
_cell_angle_alpha 147.11566005
_cell_angle_beta 132.34740125
_cell_angle_gamma 59.10993354
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47786800
_cell_length_b 6.39081200
_cell_length_c 13.76172400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.16950235592435023,
5.006634240133507,
-0.5743585285420157
],
[
3.702361283868989,
0.7896578533566285,
4.6353451832728645
],
[
1.7664294639723188,
2.8981460467450675,
-1.9245574576345756
],
[
2.1473748318803008,
2.6811032666563198e-17,
-0.6337245373488... | [
[
4.2947496637606015,
0,
-1.2674490746977904
],
[
-0.7618907358159628,
5.796292093490135,
-2.581665840571361
],
[
0,
0,
7.91010157
]
] | [
62,
62,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.343143 | 0 | 0.010853 | 74 | 74 | [
"Al",
"Sm"
] |
mp-861948 | mp-861948 | LiPm2Al | # generated using pymatgen
data_LiPm2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27766541
_cell_length_b 5.27766541
_cell_length_c 5.27766541
_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_LiPm2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46374600
_cell_length_b 7.46374600
_cell_length_c 7.46374600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
4.570592317734414,
3.231896821909144,
7.916498114999998
],
[
1.523530772578138,
1.0772989406363813,
2.6388327049999996
],
[
3.0470615451562764,
2.154597881272762,
5.277665409999999
]
] | [
[
4.570592317734414,
0,
2.638832704999999
],
[
1.5235307725781373,
4.309195762545525,
2.638832704999999
],
[
0,
0,
5.277665409999999
]
] | [
3,
61,
61,
13
] | [
1,
1,
1
] | -0.197462 | 0 | 0 | 225 | 225 | [
"Al",
"Li",
"Pm"
] |
mp-1210680 | mp-1210680 | MgPb2 | # generated using pymatgen
data_MgPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00080100
_cell_length_b 7.30213200
_cell_length_c 9.49965100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00080100
_cell_length_b 7.30213200
_cell_length_c 9.49965100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
1.2502002499999998,
5.434012966176001,
8.289480959459
],
[
3.7506007500000003,
1.8681190338240001,
1.2101700405410003
],
[
3.75060075,
5.519185033824,
3.539655459459001
],
[
1.25020025,
1.782946966176,
5.959995540541001
],
[
1.2502002499999998,
... | [
[
5.000801,
0,
3.0621074689114415e-16
],
[
-4.471266290375731e-16,
7.302132,
4.471266290375731e-16
],
[
0,
0,
9.499651
]
] | [
12,
12,
12,
12,
82,
82,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | 0.003983 | 0 | 0.032196 | 62 | 62 | [
"Mg",
"Pb"
] |
mp-1222522 | mp-1222522 | LiLa3Ti4O12 | # generated using pymatgen
data_LiLa3Ti4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79821677
_cell_length_b 8.79821677
_cell_length_c 8.79821677
_cell_angle_alpha 143.18928863
_cell_angle_beta 143.18928863
_cell_angle_gamma 53.04133249
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_LiLa3Ti4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55585800
_cell_length_b 5.55585800
_cell_length_c 15.74482001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.3439658174866866,
2.6196195767332178,
7.044022769744305
],
[
3.5087668149652513,
3.9214028507167167,
1.7462344988499625
],
[
1.1791648200081226,
1.3178363027497193,
3.5435942706386494
],
[
0,
0,
0
],
[
4.405048927457885,
1.9772836172790793,... | [
[
5.271656432701137,
0,
-1.7541940005775971
],
[
-0.5837247977277636,
5.2392391534664355,
-1.7541939999337908
],
[
0,
0,
8.79821677
]
] | [
3,
57,
57,
57,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.53346 | 0 | 0.060769 | 139 | 139 | [
"La",
"Li",
"O",
"Ti"
] |
mp-8360 | mp-8360 | RbTe | # generated using pymatgen
data_RbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94691600
_cell_length_b 5.98191000
_cell_length_c 11.27698900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_RbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94691600
_cell_length_b 5.98191000
_cell_length_c 11.27698900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
2.4734579999999995,
4.0604008698000005,
9.768714275228001
],
[
2.473458,
1.9215091302,
1.5082747247720003
],
[
2.473458,
1.0694458698,
7.146769224772
],
[
2.4734579999999995,
4.9124641302,
4.130219775228001
],
[
-5.173391732359192e-17,
0.8448... | [
[
4.946916,
0,
3.029112422525414e-16
],
[
-3.6628634671437717e-16,
5.98191,
3.6628634671437717e-16
],
[
0,
0,
11.276989
]
] | [
37,
37,
37,
37,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.024102 | 0.8622 | 0.024217 | 55 | 55 | [
"Rb",
"Te"
] |
mp-1220703 | mp-1220703 | NaY(MoO4)2 | # generated using pymatgen
data_NaY(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28101400
_cell_length_b 5.28101400
_cell_length_c 6.83166353
_cell_angle_alpha 67.26247841
_cell_angle_beta 67.26247841
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaY(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28101400
_cell_length_b 5.28101400
_cell_length_c 11.44151601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.7195492163344284,
0.5993620128800421,
4.103165003855369
],
[
2.2956427111171926,
4.195534090160295,
-1.3538320450377892
],
[
3.7271451800602384,
2.9968100644002105,
2.0619997188301764
],
[
0.2880467473913825,
1.7980860386401263,
0.6873332399874035
],... | [
[
4.870600901611902,
0,
-2.041165286157227
],
[
-0.8554089741602805,
4.794896103040337,
-2.0411652838931587
],
[
0,
0,
6.831663528867965
]
] | [
11,
39,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.5072 | 3.2744 | 0.017837 | 82 | 82 | [
"Mo",
"Na",
"O",
"Y"
] |
mp-570113 | mp-570113 | BiAu2 | # generated using pymatgen
data_BiAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72610687
_cell_length_b 5.72610687
_cell_length_c 5.72610687
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BiAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09793800
_cell_length_b 8.09793800
_cell_length_c 8.09793800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
3.3059693428030648,
2.3376733406908805,
5.726106869999999
],
[
1.6529846714015324,
1.1688366703454403,
2.8630534349999994
],
[
4.958954014204598,
1.7532550055181606,
8.589160305
],
[
5.785446349905364,
4.090928346209043,
10.0206870225
],
[
3.3059... | [
[
4.958954014204599,
0,
2.863053435
],
[
1.6529846714015317,
4.675346681381763,
2.8630534350000003
],
[
0,
0,
5.72610687
]
] | [
83,
83,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.047278 | 0 | 0 | 227 | 227 | [
"Bi",
"Au"
] |
mp-19788 | mp-19788 | Tb2Ge2Ru | # generated using pymatgen
data_Tb2Ge2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84136195
_cell_length_b 5.84136195
_cell_length_c 10.26403180
_cell_angle_alpha 63.65648088
_cell_angle_beta 63.65648088
_cell_angle_gamma 43.24330334
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tb2Ge2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.86069599
_cell_length_b 4.30480200
_cell_length_c 10.26403180
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.51174099
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.8501611613973843,
4.100351853613057,
6.611630329023703
],
[
3.3572958316354637,
1.320611796805851,
4.482905893330545
],
[
2.4448921623994084,
0.920295315077017,
8.312768255150694
],
[
3.762564830633441,
4.500668335341892,
2.7817679672035553
],
[
... | [
[
4.187607110771859,
0,
0.997630654113484
],
[
2.01984988226099,
5.420963650418909,
0.8092397573494224
],
[
0,
0,
9.287665810891342
]
] | [
65,
65,
65,
65,
32,
32,
32,
32,
44,
44
] | [
1,
1,
1
] | -0.795899 | 0 | 0 | 12 | 12 | [
"Ge",
"Ru",
"Tb"
] |
mp-1184266 | mp-1184266 | GaSn3 | # generated using pymatgen
data_GaSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89729008
_cell_length_b 5.89729008
_cell_length_c 5.89729008
_cell_angle_alpha 133.67877404
_cell_angle_beta 133.67877404
_cell_angle_gamma 67.59016560
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GaSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63892600
_cell_length_b 4.63892600
_cell_length_c 9.80167600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
0,
0,
0
],
[
3.0036638423885353,
1.0482575722663117,
1.1241091834737287
],
[
0.48087937820172844,
3.1447727167989346,
1.1241091836975414
],
[
1.7422716102951317,
2.096515144532623,
-1.824535856414365
]
] | [
[
4.265056074481939,
0,
-1.824535856638178
],
[
-0.7805128538916751,
4.193030289065246,
-1.8245358561905523
],
[
0,
0,
5.89729008
]
] | [
31,
50,
50,
50
] | [
1,
1,
1
] | 0.05115 | 0 | 0.05115 | 139 | 139 | [
"Ga",
"Sn"
] |
mp-8090 | mp-8090 | Cu2P2O7 | # generated using pymatgen
data_Cu2P2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43781978
_cell_length_b 5.43781978
_cell_length_c 4.66546726
_cell_angle_alpha 76.38834348
_cell_angle_beta 76.38834348
_cell_angle_gamma 98.25038458
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cu2P2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11711000
_cell_length_b 8.22352000
_cell_length_c 4.66546726
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.07700113
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.231415468116882,
3.554292676687347,
0.611162669338074
],
[
1.7973472289560222,
1.6123260348276338,
2.948363612420349
],
[
-0.8019728588929599,
4.158461568955773,
3.64943184957715
],
[
3.8307355559658642,
1.0081571425592064,
-0.08990556781872762
],
... | [
[
4.5344289438380985,
0,
-1.0979703581678388
],
[
-1.5056662467651938,
5.16661871151498,
-0.7803231400737376
],
[
0,
0,
5.437819779999999
]
] | [
29,
29,
15,
15,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.02513 | 0 | 0.003877 | 12 | 12 | [
"Cu",
"P",
"O"
] |
mp-1095148 | mp-1095148 | TiFeAs | # generated using pymatgen
data_TiFeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34085654
_cell_length_b 6.34085654
_cell_length_c 3.58955000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000562
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiFeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34085654
_cell_length_b 6.34085654
_cell_length_c 3.58955000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7947750000000016,
5.4913425344132785,
-0.5677026882506438
],
[
1.794775000000001,
2.2540258787580845,
-1.3013623004668515
],
[
1.794775000000001,
3.2373166556551944,
1.8690660659816885
],
[
3.5895500000000022,
5.4913425344132785,
1.5856078067375763
]... | [
[
3.58955,
0,
2.1979654589396908e-16
],
[
2.1023982142340862e-15,
5.4913425344132785,
-3.1704277313679037
],
[
0,
0,
6.34085654
]
] | [
22,
22,
22,
26,
26,
26,
33,
33,
33
] | [
1,
1,
1
] | -0.673076 | 0 | 0 | 189 | 189 | [
"As",
"Fe",
"Ti"
] |
mp-1189831 | mp-1189831 | Gd3FeO6 | # generated using pymatgen
data_Gd3FeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26457676
_cell_length_b 7.26457676
_cell_length_c 5.55282200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.93355878
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Gd3FeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05120200
_cell_length_b 11.36538800
_cell_length_c 5.55282200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.323423817536,
5.659604769035606,
2.971161960365127
],
[
5.323423817536,
2.917753577791521,
0.7875982327313554
],
[
2.547012817536,
1.4206716175139393,
2.6674499193250294
],
[
2.5470128175359994,
4.162522808758024,
4.851013646958802
],
[
0.01457... | [
[
5.552822,
0,
3.400122844267502e-16
],
[
-4.3354189069332447e-16,
7.080276386549546,
-1.625964880309843
],
[
0,
0,
7.26457676
]
] | [
64,
64,
64,
64,
64,
64,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.34254 | 2.5276 | 0.005792 | 36 | 36 | [
"Fe",
"Gd",
"O"
] |
mp-1221401 | mp-1221401 | Na2(WO3)3 | # generated using pymatgen
data_Na2(WO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55859930
_cell_length_b 5.55859930
_cell_length_c 6.80549000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999166
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Na2(WO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55859930
_cell_length_b 5.55859930
_cell_length_c 6.80549000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.2870926546913604e-15,
3.209258667320212,
4.544536084750001
],
[
2.779300000355882,
1.604629333660106,
2.2609539152500004
],
[
0,
0,
3.402745
],
[
1.2870926546913604e-15,
3.209258667320212,
1.100046209090001
],
[
2.779300000355882,
1.6046293... | [
[
5.558600000711763,
0,
1.574623226024929e-15
],
[
-2.779300000355881,
4.813888000980318,
3.403660420243859e-16
],
[
0,
0,
6.80549
]
] | [
11,
11,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.162182 | 0 | 0.027069 | 164 | 164 | [
"Na",
"O",
"W"
] |
mp-15051 | mp-15051 | Nd(PdO2)2 | # generated using pymatgen
data_Nd(PdO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63651093
_cell_length_b 6.63651093
_cell_length_c 6.63651093
_cell_angle_alpha 126.81985220
_cell_angle_beta 126.81985220
_cell_angle_gamma 78.54477972
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nd(PdO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94106000
_cell_length_b 5.94106000
_cell_length_c 10.27524800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.990805543935546,
2.5716172986985764,
-2.6592432600507374
],
[
0.3298659430120713,
3.857425948047865,
0.6590122048824516
],
[
4.4822149453207585,
0.6429043246746442,
-1.0001155274505222
],
[
4.4822149453207585,
0.6429043246746439,
2.3181399375494767
]... | [
[
5.312684745782496,
0,
-2.659243259917117
],
[
-1.331073657911404,
5.143234597397154,
-2.659243260184358
],
[
0,
0,
6.636510929999999
]
] | [
60,
60,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.946228 | 0 | 0 | 88 | 88 | [
"Nd",
"Pd",
"O"
] |
mp-1095352 | mp-1095352 | LiEuAs | # generated using pymatgen
data_LiEuAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46406300
_cell_length_b 7.46380900
_cell_length_c 7.98372300
_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_LiEuAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46406300
_cell_length_b 7.46380900
_cell_length_c 7.98372300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.11601575,
1.172795771979,
7.41584078301
],
[
1.1160157499999999,
4.904700271979,
4.559743716990001
],
[
3.34804725,
6.291013228021,
0.5678822169900006
],
[
3.3480472500000005,
2.559108728021,
3.4239792830100004
],
[
1.11601575,
0.0645246288... | [
[
4.464063,
0,
2.7334502320710657e-16
],
[
-4.570264900648603e-16,
7.463809,
4.570264900648603e-16
],
[
0,
0,
7.983723
]
] | [
3,
3,
3,
3,
63,
63,
63,
63,
33,
33,
33,
33
] | [
1,
1,
1
] | -1.033237 | 0 | 0 | 62 | 62 | [
"As",
"Eu",
"Li"
] |
mp-974865 | mp-974865 | NdY3 | # generated using pymatgen
data_NdY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09894000
_cell_length_b 5.09894000
_cell_length_c 5.09894000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd... | # generated using pymatgen
data_NdY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09894000
_cell_length_b 5.09894000
_cell_length_c 5.09894000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd... | [
[
0,
0,
0
],
[
-1.5611001375111013e-16,
2.54947,
2.54947
],
[
2.54947,
0,
2.54947
],
[
2.54947,
2.54947,
3.1222002750222027e-16
]
] | [
[
5.09894,
0,
3.1222002750222027e-16
],
[
-3.1222002750222027e-16,
5.09894,
3.1222002750222027e-16
],
[
0,
0,
5.09894
]
] | [
60,
39,
39,
39
] | [
1,
1,
1
] | 0.020173 | 0 | 0.020173 | 221 | 221 | [
"Nd",
"Y"
] |
mp-16376 | mp-16376 | HoSbPt | # generated using pymatgen
data_HoSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66431533
_cell_length_b 4.66431533
_cell_length_c 4.66431533
_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_HoSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59633800
_cell_length_b 6.59633800
_cell_length_c 6.59633800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6929437113607992,
1.904198759656888,
4.664315329999999
],
[
0,
0,
0
],
[
4.039415567041198,
2.856298139485333,
6.9964729949999995
]
] | [
[
4.039415567041197,
0,
2.3321576649999995
],
[
1.3464718556804,
3.8083975193137776,
2.3321576649999995
],
[
0,
0,
4.66431533
]
] | [
67,
51,
78
] | [
1,
1,
1
] | -1.280687 | 0.326 | 0 | 216 | 216 | [
"Ho",
"Sb",
"Pt"
] |
mp-1219782 | mp-1219782 | Rb2CuBrCl3 | # generated using pymatgen
data_Rb2CuBrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89256442
_cell_length_b 8.89256442
_cell_length_c 7.30625600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.53032623
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Rb2CuBrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30039600
_cell_length_b 16.21773801
_cell_length_c 7.30625600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.748234551416492,
3.653128,
3.8770664229222973
],
[
2.419725919873099,
6.566330380485231e-32,
5.375390732832199
],
[
0.8925529035828884,
3.653128,
1.9827950624811004
],
[
4.221061535126281,
7.306256,
0.48447075257119965
],
[
3.3554296093553164,
... | [
[
6.657017263086783,
0,
-2.996648619819802
],
[
2.7972503027947218e-15,
7.306256,
4.473791512075573e-16
],
[
0,
0,
8.89256442
]
] | [
37,
37,
37,
37,
29,
29,
35,
35,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.637588 | 0.3482 | 0.004236 | 41 | 41 | [
"Br",
"Cl",
"Cu",
"Rb"
] |
mvc-16600 | mvc-16600 | Y(MnS2)2 | # generated using pymatgen
data_Y(MnS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52756637
_cell_length_b 7.52756637
_cell_length_c 7.52756637
_cell_angle_alpha 120.05132413
_cell_angle_beta 118.57970469
_cell_angle_gamma 91.19433727
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Y(MnS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52172600
_cell_length_b 7.68858400
_cell_length_c 10.53405600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.257844793724894,
8.184396881850882e-17,
1.8789725401772843
],
[
4.3901622056577585,
3.1051638735505187,
7.443277443377671
],
[
1.117261194462706,
0.7474812579688279,
5.590410031345012
],
[
7.663063216852812,
5.46284648913221,
9.29614485541033
],
[
... | [
[
6.515689587449788,
0,
3.757945080354568
],
[
2.264634823865729,
6.210327747101037,
3.6010434380713274
],
[
0,
0,
7.527566368329446
]
] | [
39,
39,
25,
25,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.333506 | 0 | 0.026641 | 74 | 74 | [
"Mn",
"S",
"Y"
] |
mp-13836 | mp-13836 | U(RhO3)2 | # generated using pymatgen
data_U(RhO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82392000
_cell_length_b 4.82392000
_cell_length_c 9.44015200
_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_U(RhO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82392000
_cell_length_b 4.82392000
_cell_length_c 9.44015200
_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
],
[
2.41196,
2.41196,
4.720076
],
[
0,
0,
3.115476723648
],
[
2.41196,
2.41196,
7.835552723648
],
[
0,
0,
6.324675276352
],
[
2.41196,
2.41196,
1.604599276352
],
[
3.38319358104,
3.38319358104,
6.2... | [
[
4.82392,
0,
2.95379909367145e-16
],
[
-2.95379909367145e-16,
4.82392,
2.95379909367145e-16
],
[
0,
0,
9.440152
]
] | [
92,
92,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.237327 | 0.429 | 0 | 136 | 136 | [
"O",
"Rh",
"U"
] |
mp-36592 | mp-36592 | Nd5AgSe8 | # generated using pymatgen
data_Nd5AgSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74477606
_cell_length_b 7.74477606
_cell_length_c 7.74477606
_cell_angle_alpha 109.81549626
_cell_angle_beta 109.81549626
_cell_angle_gamma 108.78484202
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nd5AgSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90486000
_cell_length_b 8.90486000
_cell_length_c 9.01849000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.06470795669437,
0.7488197571140235,
-0.0578178886285509
],
[
3.594759274716042,
4.815819182431411,
-1.2757231553249482
],
[
0.48972027759863884,
3.94308957602172,
1.3204349051257516
],
[
2.720777639062339,
1.5841197813304375,
3.872388029902423
],
[... | [
[
7.286201048381,
0,
-2.625420063183503
],
[
-3.6892915405126425,
6.33647912532175,
-2.493935934023309
],
[
0,
0,
7.744776060000001
]
] | [
60,
60,
60,
60,
60,
47,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.94925 | 1.4982 | 0.015215 | 82 | 82 | [
"Nd",
"Ag",
"Se"
] |
mp-1187510 | mp-1187510 | YbPmCd2 | # generated using pymatgen
data_YbPmCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39619206
_cell_length_b 5.39619206
_cell_length_c 5.39619206
_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_YbPmCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63136800
_cell_length_b 7.63136800
_cell_length_c 7.63136800
_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
],
[
3.1154929384399215,
2.202986183509671,
5.396192059999999
],
[
1.5577464692199605,
1.1014930917548351,
2.6980960299999994
],
[
4.673239407659882,
3.304479275264507,
8.09428809
]
] | [
[
4.6732394076598816,
0,
2.6980960299999994
],
[
1.5577464692199616,
4.405972367019342,
2.6980960299999994
],
[
0,
0,
5.39619206
]
] | [
70,
61,
48,
48
] | [
1,
1,
1
] | -0.373097 | 0 | 0 | 225 | 225 | [
"Cd",
"Pm",
"Yb"
] |
mp-1065394 | mp-1065394 | MoN | # generated using pymatgen
data_MoN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87050813
_cell_length_b 2.87050813
_cell_length_c 5.70667400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000300
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo... | # generated using pymatgen
data_MoN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87050813
_cell_length_b 2.87050813
_cell_length_c 5.70667400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo... | [
[
0,
0,
2.853337
],
[
0,
0,
0
],
[
1.435253999918427,
0.8286443333082087,
1.4266685000000012
],
[
1.2712993620483677e-16,
1.6572886666164177,
4.2800055
]
] | [
[
2.8705079998368537,
0,
8.131487364542698e-16
],
[
-1.4352539999184268,
2.4859329999246267,
1.7576792966654773e-16
],
[
0,
0,
5.706674
]
] | [
42,
42,
7,
7
] | [
1,
1,
1
] | -0.533272 | 0 | 0.013843 | 194 | 194 | [
"Mo",
"N"
] |
mp-1218882 | mp-1218882 | Sr2GdCr(CuO4)2 | # generated using pymatgen
data_Sr2GdCr(CuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85364215
_cell_length_b 3.85364215
_cell_length_c 11.52667000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.16987287
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Sr2GdCr(CuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44178800
_cell_length_b 5.45794601
_cell_length_c 11.52667000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
1.968270199287794,
1.9624432250731105,
7.672370558729999
],
[
1.968270199287794,
1.9624432250731105,
3.85429944127
],
[
1.9359620994777877,
1.9302307719200447,
11.52667
],
[
0.0413098421784128,
0.04118754627347373,
5.763335
],
[
0.007791976219281... | [
[
3.85364215,
0,
2.359675262028412e-16
],
[
0.011425419088012319,
3.8536252127127373,
2.359675262028412e-16
],
[
0,
0,
11.52667
]
] | [
38,
38,
64,
24,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.358714 | 0 | 0.066677 | 38 | 38 | [
"Cr",
"Cu",
"Gd",
"O",
"Sr"
] |
mp-760814 | mp-760814 | LiCuF3 | # generated using pymatgen
data_LiCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09163770
_cell_length_b 5.09163770
_cell_length_c 8.76117900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 93.22139186
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99542000
_cell_length_b 7.40021600
_cell_length_c 8.76117900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6737561880405987,
0.22544206173268433,
4.3805895
],
[
4.730680765592895,
2.4013923504035715,
4.380589499999999
],
[
2.3031139103931326,
2.6359899616250724,
4.3805895
],
[
-0.18907386926540604,
4.9918536606006345,
8.761179
],
[
2.354837192617345... | [
[
5.0916377,
0,
3.1177289058614954e-16
],
[
-0.28612090097866705,
5.083592164806737,
3.1177289058614954e-16
],
[
0,
0,
8.761179
]
] | [
3,
3,
3,
3,
29,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.281554 | 0 | 0.072588 | 38 | 38 | [
"Cu",
"F",
"Li"
] |
mp-541487 | mp-541487 | TlPt2Se3 | # generated using pymatgen
data_TlPt2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57321562
_cell_length_b 7.57321562
_cell_length_c 6.00833600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999664
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TlPt2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57321562
_cell_length_b 7.57321562
_cell_length_c 6.00833600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.9166660049920017,
4.372398224876924,
-2.5641081802794235e-7
],
[
2.091669995008001,
2.186199112438462,
3.786607681794591
],
[
0,
0,
0
],
[
1.255502023725566e-15,
3.2792986686576926,
1.8933037126918868
],
[
2.511004047451132e-15,
6.558597337... | [
[
6.008336,
0,
3.6790447253009056e-16
],
[
2.511004047451132e-15,
6.558597337315385,
-3.7866081946162264
],
[
0,
0,
7.57321562
]
] | [
81,
81,
78,
78,
78,
78,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.677781 | 0.6747 | 0 | 164 | 164 | [
"Tl",
"Pt",
"Se"
] |
mp-11190 | mp-11190 | VSi2 | # generated using pymatgen
data_VSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56494719
_cell_length_b 4.56494719
_cell_length_c 6.37215600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998827
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56494719
_cell_length_b 4.56494719
_cell_length_c 6.37215600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
-1.1412369998400083,
1.976679999916122,
4.2481040000000005
],
[
2.2824739996800174,
7.014787823025091e-17,
2.124052000000001
],
[
1.1412369998400085,
1.976679999916122,
7.863334605156201e-16
],
[
-1.167426106512337,
3.3095869507395625,
4.445826522364025e... | [
[
4.564947999360035,
0,
1.29314452280573e-15
],
[
-2.282473999680017,
3.953359999832244,
2.795223982255102e-16
],
[
0,
0,
6.372156
]
] | [
23,
23,
23,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.43672 | 0 | 0 | 181 | 181 | [
"V",
"Si"
] |
mp-1699 | mp-1699 | AlCr2 | # generated using pymatgen
data_AlCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80225519
_cell_length_b 4.80225519
_cell_length_c 4.80225519
_cell_angle_alpha 144.12012230
_cell_angle_beta 144.12012230
_cell_angle_gamma 51.64770539
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95838000
_cell_length_b 2.95838000
_cell_length_c 8.64537999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
0,
0,
0
],
[
0.795339172611315,
0.8835751977845345,
2.4565614322202616
],
[
1.724180113643409,
1.9154630343765904,
0.5232141383509065
]
] | [
[
2.8145433406935245,
0,
-0.9112398100312703
],
[
-0.2950240544388004,
2.7990382321611254,
-0.9112398093975606
],
[
0,
0,
4.80225519
]
] | [
13,
24,
24
] | [
1,
1,
1
] | -0.122253 | 0 | 0 | 139 | 139 | [
"Al",
"Cr"
] |
mp-1220854 | mp-1220854 | NaLa2TaTi2O10 | # generated using pymatgen
data_NaLa2TaTi2O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88165300
_cell_length_b 3.88586604
_cell_length_c 15.18859613
_cell_angle_alpha 96.93167987
_cell_angle_beta 96.92743191
_cell_angle_gamma 89.99168401
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_NaLa2TaTi2O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88165300
_cell_length_b 3.88586604
_cell_length_c 15.18859613
_cell_angle_alpha 96.93167987
_cell_angle_beta 96.92743191
_cell_angle_gamma 89.99168401
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
0.9208917110048846,
2.874200996303623,
8.129837210013088
],
[
1.6361236029730313,
1.6607650903437121,
2.454613254321893
],
[
2.2330724063700926,
2.271687228730932,
13.268243980058358
],
[
3.2307958681467697,
3.283410947311279,
5.2480203695186285
],
[... | [
[
3.853315804993486,
0,
0.46817445401944907
],
[
-0.05641112078779183,
3.8570508323529755,
0.4689685948141508
],
[
0,
0,
15.18859613
]
] | [
11,
57,
57,
73,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.512995 | 2.3999 | 0.047468 | 1 | 1 | [
"La",
"Na",
"O",
"Ta",
"Ti"
] |
mp-640095 | mp-640095 | La3Co | # generated using pymatgen
data_La3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53586800
_cell_length_b 7.05811100
_cell_length_c 10.04458700
_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_La3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53586800
_cell_length_b 7.05811100
_cell_length_c 10.04458700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.407796790803999,
4.6992903038,
0.7203977796400006
],
[
4.396005209196,
1.1702348038000001,
0.7203977796400004
],
[
1.1280712091959997,
2.3588206962,
9.324189220360001
],
[
2.1398627908039995,
5.887876196200001,
5.742691279640001
],
[
5.58548743... | [
[
6.535868,
0,
4.0020649129248064e-16
],
[
-4.3218465220883623e-16,
7.058111,
4.3218465220883623e-16
],
[
0,
0,
10.044587
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.10141 | 0 | 0 | 62 | 62 | [
"La",
"Co"
] |
mp-626864 | mp-626864 | U(HO2)2 | # generated using pymatgen
data_U(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62208620
_cell_length_b 5.62208620
_cell_length_c 6.95331000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.51127879
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25656600
_cell_length_b 10.40735600
_cell_length_c 6.95331000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-4.440892098500626e-16,
5.203677998788636,
3.476655000000001
],
[
0,
0,
0
],
[
-5.826079406178546e-16,
1.7106571053217752,
2.5447306739400006
],
[
2.1282829993103682,
3.4930208934668596,
4.408579326060001
],
[
-2.7708593118180167e-16,
3.49302... | [
[
4.256565998620737,
0,
1.2057870117795802e-15
],
[
-2.128282999310369,
5.203677998788636,
3.442534934680253e-16
],
[
0,
0,
6.95331
]
] | [
92,
92,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.539193 | 1.6834 | 0.074179 | 64 | 64 | [
"H",
"O",
"U"
] |
mp-2935 | mp-2935 | Li2GeAu | # generated using pymatgen
data_Li2GeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42221328
_cell_length_b 4.42221328
_cell_length_c 4.42221328
_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_Li2GeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25395400
_cell_length_b 6.25395400
_cell_length_c 6.25395400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2765830138109702,
0.9026805058132952,
2.2111066400000006
],
[
2.5531660276219394,
1.805361011626592,
4.42221328
],
[
0,
0,
0
],
[
3.8297490414329074,
2.708041517439889,
6.63331992
]
] | [
[
3.8297490414329074,
0,
2.2111066399999997
],
[
1.2765830138109684,
3.6107220232531856,
2.2111066399999997
],
[
0,
0,
4.42221328
]
] | [
3,
3,
32,
79
] | [
1,
1,
1
] | -0.48509 | 0 | 0 | 216 | 216 | [
"Li",
"Ge",
"Au"
] |
mp-6929 | mp-6929 | Ca2As2O7 | # generated using pymatgen
data_Ca2As2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92819756
_cell_length_b 5.92819756
_cell_length_c 4.98852426
_cell_angle_alpha 82.96200515
_cell_angle_beta 82.96200515
_cell_angle_gamma 105.67933439
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2As2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16182600
_cell_length_b 9.44893400
_cell_length_c 4.98852426
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.70332709
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1899769418144124,
1.7293241047279297,
3.310120934429331
],
[
1.8312840176522183,
3.9020575712398906,
0.4047308029297618
],
[
-0.2639710845297554,
4.356994371314627,
3.290873724840828
],
[
4.285232043996386,
1.2743873046531937,
0.4239780125182649
],
... | [
[
4.950936316135683,
0,
-0.6112314505793841
],
[
-0.9296753566690529,
5.631381675967821,
-1.6021143720615232
],
[
0,
0,
5.92819756
]
] | [
20,
20,
33,
33,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.511706 | 3.3454 | 0 | 12 | 12 | [
"As",
"Ca",
"O"
] |
mp-1223282 | mp-1223282 | KSr(BiO3)2 | # generated using pymatgen
data_KSr(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07880892
_cell_length_b 6.07880892
_cell_length_c 6.07880892
_cell_angle_alpha 120.94789772
_cell_angle_beta 120.94789772
_cell_angle_gamma 88.36588716
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_KSr(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99150800
_cell_length_b 5.99150800
_cell_length_c 8.71844799
_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
],
[
1.7705269345945676,
2.468947439008351,
3.1260784973881033
],
[
3.491964021029577,
1.2344737195041755,
0.08667403720191402
],
[
0.049089848159558414,
3.703421158512527,
0.08667403757429304
],
[
1.6212856782237222,
2.26083492147945... | [
[
5.213401107464586,
0,
-2.952730422984275
],
[
-1.6723472382754507,
4.937894878016703,
-2.952730422239517
],
[
0,
0,
6.07880892
]
] | [
19,
38,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.898957 | 0 | 0.020035 | 121 | 121 | [
"Bi",
"K",
"O",
"Sr"
] |
mp-997102 | mp-997102 | KAgO2 | # generated using pymatgen
data_KAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55936961
_cell_length_b 5.55936961
_cell_length_c 5.90350978
_cell_angle_alpha 78.31091025
_cell_angle_beta 78.31091025
_cell_angle_gamma 103.98225621
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84673600
_cell_length_b 8.76062600
_cell_length_c 5.90350978
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.20888509
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.6129704045484397,
4.470241684353285,
0.3495445572751613
],
[
4.452307874323085,
0.7319481030938053,
3.301299447275161
],
[
1.919668734887323,
2.601094893723545,
4.777176892275161
],
[
1.919668734887323,
2.601094893723545,
1.8254220022751608
],
[
... | [
[
5.444076109554401,
0,
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],
[
-1.6047386397797552,
5.20218978744709,
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],
[
0,
0,
5.90350978
]
] | [
19,
19,
47,
47,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.02017 | 1.2056 | 0.008686 | 15 | 15 | [
"Ag",
"K",
"O"
] |
mp-1102695 | mp-1102695 | YbRe2 | # generated using pymatgen
data_YbRe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42670900
_cell_length_b 5.42670888
_cell_length_c 8.63708600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999465
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbRe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42670894
_cell_length_b 5.42670894
_cell_length_c 8.63708600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7133547294160056,
1.5665558914347413,
4.856192966414001
],
[
7.99999935501808e-8,
3.1331117828694826,
3.780893033586001
],
[
7.99999935501808e-8,
3.1331117828694826,
0.5376499664140008
],
[
2.7133547294160056,
1.5665558914347413,
8.099436033586
],
... | [
[
5.426709378832016,
0,
1.5372616536001947e-15
],
[
-2.7133545694160177,
4.699667674304225,
3.3229008298982593e-16
],
[
0,
0,
8.637086
]
] | [
70,
70,
70,
70,
75,
75,
75,
75,
75,
75,
75,
75
] | [
1,
1,
1
] | 0.068177 | 0 | 0.068177 | 194 | 194 | [
"Re",
"Yb"
] |
mp-864831 | mp-864831 | NbZnRh2 | # generated using pymatgen
data_NbZnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40882068
_cell_length_b 4.40882068
_cell_length_c 4.40882068
_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_NbZnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23501400
_cell_length_b 6.23501400
_cell_length_c 6.23501400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.545433806406789,
1.799893505571726,
4.40882068
],
[
0,
0,
0
],
[
3.818150709610183,
2.699840258357589,
6.613231020000001
],
[
1.2727169032033958,
0.8999467527858622,
2.204410340000001
]
] | [
[
3.818150709610183,
0,
2.2044103400000004
],
[
1.2727169032033945,
3.599787011143452,
2.2044103400000004
],
[
0,
0,
4.40882068
]
] | [
41,
30,
45,
45
] | [
1,
1,
1
] | -0.464071 | 0 | 0 | 225 | 225 | [
"Nb",
"Zn",
"Rh"
] |
mp-985304 | mp-985304 | Cr(GaS2)2 | # generated using pymatgen
data_Cr(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70012813
_cell_length_b 3.70012813
_cell_length_c 12.08947800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000240
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Cr(GaS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70012813
_cell_length_b 3.70012813
_cell_length_c 12.08947800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
1.8500639978870999,
1.0681349988616868,
3.5381428999140008
],
[
6.032164399178161e-16,
2.136269997723374,
8.551335100086
],
[
1.8500639978870999,
1.0681349988616868,
1.253146931567999
],
[
6.032164399178161e-16,
2.136269997723374... | [
[
3.7001279957741984,
0,
1.048160954316749e-15
],
[
-1.8500639978870987,
3.2044049965850605,
2.2656750354197906e-16
],
[
0,
0,
12.089478
]
] | [
24,
31,
31,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.891784 | 0 | 0.07041 | 164 | 164 | [
"Cr",
"Ga",
"S"
] |
mp-1225151 | mp-1225151 | EuV2BiO8 | # generated using pymatgen
data_EuV2BiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13856464
_cell_length_b 6.13856464
_cell_length_c 6.13856464
_cell_angle_alpha 106.27832934
_cell_angle_beta 106.27832934
_cell_angle_gamma 116.06513725
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_EuV2BiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36472400
_cell_length_b 7.36472400
_cell_length_c 6.49996800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.591274745540373,
1.21834245372333,
1.3486201407513043
],
[
-1.01113185202797,
3.6550273611699904,
1.3486201406849703
],
[
1.2900714467562016,
2.43668490744666,
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],
[
0,
0,
0
],
[
-2.0559839835838285,
3.71143661677738,
... | [
[
5.892478044324545,
0,
-1.7206621792155294
],
[
-3.3123351508121415,
4.87336981489332,
-1.720662179348197
],
[
0,
0,
6.138564640000001
]
] | [
63,
23,
23,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.482258 | 0 | 0.005643 | 119 | 119 | [
"Bi",
"Eu",
"O",
"V"
] |
mp-1113062 | mp-1113062 | Cs2YInF6 | # generated using pymatgen
data_Cs2YInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89659204
_cell_length_b 6.89659204
_cell_length_c 6.89659204
_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_Cs2YInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.75325400
_cell_length_b 9.75325400
_cell_length_c 9.75325400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9908746353925162,
1.4077609551783445,
3.44829602
],
[
5.972623906177547,
4.223282865535028,
10.34488806
],
[
0,
0,
0
],
[
3.981749270785031,
2.815521910356686,
6.89659204
],
[
2.8873893742053895,
4.363180518216833,
5.0011050973582405
... | [
[
5.972623906177547,
0,
3.4482960199999995
],
[
1.9908746353925153,
5.631043820713371,
3.448296020000001
],
[
0,
0,
6.89659204
]
] | [
55,
55,
39,
49,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.329463 | 4.062 | 0.018044 | 225 | 225 | [
"Cs",
"F",
"In",
"Y"
] |
mp-1206161 | mp-1206161 | TmIn5Rh | # generated using pymatgen
data_TmIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67534900
_cell_length_b 4.67534900
_cell_length_c 7.46030800
_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_TmIn5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67534900
_cell_length_b 4.67534900
_cell_length_c 7.46030800
_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
],
[
-1.4314127969366947e-16,
2.3376745,
2.231296059412
],
[
-1.4314127969366947e-16,
2.3376745,
5.229011940588
],
[
2.3376745,
0,
2.231296059412
],
[
2.3376745,
0,
5.229011940588
],
[
2.3376745,
2.3376745,
2.86282... | [
[
4.675349,
0,
2.8628255938733894e-16
],
[
-2.8628255938733894e-16,
4.675349,
2.8628255938733894e-16
],
[
0,
0,
7.460308
]
] | [
69,
49,
49,
49,
49,
49,
45
] | [
1,
1,
1
] | -0.370226 | 0 | 0 | 123 | 123 | [
"In",
"Rh",
"Tm"
] |
mp-28767 | mp-28767 | Sc5Re2C7 | # generated using pymatgen
data_Sc5Re2C7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89308426
_cell_length_b 7.89308426
_cell_length_c 3.21922300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.67494687
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sc5Re2C7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81242400
_cell_length_b 13.71747600
_cell_length_c 3.21922300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6096115000000024,
6.223207777246995,
-1.5290714110725867
],
[
1.6096115000000017,
4.489991310480361,
3.3207377671412344
],
[
1.2995402299798083e-15,
3.3943239162563192,
5.959937256495369
],
[
1.6096115000000002,
0.5654400552656421,
5.5558616640633245
... | [
[
3.219223,
0,
1.9712055713457698e-16
],
[
2.5990804599596166e-15,
6.7886478325126385,
-3.8662940070092624
],
[
0,
0,
7.89308426
]
] | [
21,
21,
21,
21,
21,
75,
75,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.484694 | 0 | 0 | 65 | 65 | [
"C",
"Re",
"Sc"
] |
mp-1105633 | mp-1105633 | Y3Ni | # generated using pymatgen
data_Y3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36673900
_cell_length_b 6.86715700
_cell_length_c 9.70375900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3... | # generated using pymatgen
data_Y3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36673900
_cell_length_b 6.86715700
_cell_length_c 9.70375900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y3... | [
[
2.0447418972399993,
4.667002303084,
0.6541983205030004
],
[
1.13862760276,
1.233423803084,
4.197681179497
],
[
4.32199710276,
2.200154696916,
5.506077820503
],
[
5.22811139724,
5.633733196915999,
9.049560679497
],
[
4.32199710276,
2.200154696... | [
[
6.366739,
0,
3.8985032686783103e-16
],
[
-4.2049209196461704e-16,
6.867157,
4.2049209196461704e-16
],
[
0,
0,
9.703759
]
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.239335 | 0 | 0 | 62 | 62 | [
"Ni",
"Y"
] |
mp-1080455 | mp-1080455 | TiCuSiAs | # generated using pymatgen
data_TiCuSiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56936400
_cell_length_b 3.56936400
_cell_length_c 9.24284300
_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_TiCuSiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56936400
_cell_length_b 3.56936400
_cell_length_c 9.24284300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.0928025493979484e-16,
1.784682,
7.239558451023
],
[
1.784682,
0,
2.003284548977
],
[
1.784682,
1.784682,
4.6214215
],
[
0,
0,
4.6214215
],
[
1.784682,
1.784682,
2.1856050987958968e-16
],
[
0,
0,
0
],
[
-1.092802... | [
[
3.569364,
0,
2.1856050987958968e-16
],
[
-2.1856050987958968e-16,
3.569364,
2.1856050987958968e-16
],
[
0,
0,
9.242843
]
] | [
22,
22,
29,
29,
14,
14,
33,
33
] | [
1,
1,
1
] | -0.454079 | 0 | 0.024812 | 129 | 129 | [
"As",
"Cu",
"Si",
"Ti"
] |
mp-27527 | mp-27527 | Te2AuI | # generated using pymatgen
data_Te2AuI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14020000
_cell_length_b 4.82563800
_cell_length_c 12.97854900
_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_Te2AuI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14020000
_cell_length_b 4.82563800
_cell_length_c 12.97854900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0701,
0.9490823536499998,
7.52963498784
],
[
2.0700999999999996,
3.8765556463499995,
5.4489140121599995
],
[
2.0701,
0.9490823536499998,
11.93818851216
],
[
2.0700999999999996,
3.8765556463499995,
1.0403604878400003
],
[
-1.4774255326359588e-16... | [
[
4.1402,
0,
2.535141338914936e-16
],
[
-2.9548510652719176e-16,
4.825638,
2.9548510652719176e-16
],
[
0,
0,
12.978549
]
] | [
52,
52,
52,
52,
79,
79,
53,
53
] | [
1,
1,
1
] | -0.40615 | 0 | 0 | 51 | 51 | [
"Au",
"I",
"Te"
] |
mp-5926 | mp-5926 | KCaF3 | # generated using pymatgen
data_KCaF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20942900
_cell_length_b 6.31405700
_cell_length_c 8.84176700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KCaF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20942900
_cell_length_b 6.31405700
_cell_length_c 8.84176700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
3.0518412120650003,
0.24277549164999998,
2.21044175
],
[
6.156555712065,
2.9142530083500002,
6.6313252500000015
],
[
0.05287328793499979,
3.39980399165,
2.21044175
],
[
3.157587787935,
6.07128150835,
6.6313252500000015
],
[
0,
0,
0
],
... | [
[
6.209429,
0,
3.8021786746913753e-16
],
[
-3.8662448473419696e-16,
6.314057,
3.8662448473419696e-16
],
[
0,
0,
8.841767
]
] | [
19,
19,
19,
19,
20,
20,
20,
20,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.72492 | 6.6502 | 0 | 62 | 62 | [
"Ca",
"F",
"K"
] |
mp-1247190 | mp-1247190 | ZrCrAgS4 | # generated using pymatgen
data_ZrCrAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.04870098
_cell_length_b 3.63380900
_cell_length_c 6.14213430
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.96300000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_ZrCrAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14213430
_cell_length_b 3.63380900
_cell_length_c 12.84522618
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.94648722
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-7.62698599599152e-18,
0.1245581338440067,
3.1714920745790316
],
[
-3.68253256278491e-16,
6.014032070877632,
9.465109902374602
],
[
1.8169044999999997,
3.1646642397813745,
9.453700903158042
],
[
1.8169044999999997,
2.973925964940264,
3.1829010737955934
... | [
[
3.633809,
0,
2.2250662802814223e-16
],
[
-3.7588024227448253e-16,
6.1385902047216385,
-0.20862420217232203
],
[
0,
0,
12.845226179125957
]
] | [
40,
40,
24,
24,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.18232 | 0.7057 | 0.027807 | 10 | 10 | [
"Ag",
"Cr",
"S",
"Zr"
] |
mp-996957 | mp-996957 | Mg(CrSe2)2 | # generated using pymatgen
data_Mg(CrSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61053655
_cell_length_b 7.61053655
_cell_length_c 7.61053655
_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_Mg(CrSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.76292401
_cell_length_b 10.76292401
_cell_length_c 10.76292401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
6.590917988729978,
4.660482804075368,
11.415804825
],
[
0,
0,
0
],
[
3.295458994364989,
2.330241402037684,
5.707902412499999
],
[
4.393945325819986,
5.437229938087929,
7.61053655
],
[
3.295458994364989,
2.330241402037683,
9.51317068749999... | [
[
6.590917988729978,
0,
3.805268275000001
],
[
2.196972662909993,
6.213977072100491,
3.8052682750000004
],
[
0,
0,
7.610536549999999
]
] | [
12,
12,
24,
24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.003635 | 0.6378 | 0.000757 | 227 | 227 | [
"Cr",
"Mg",
"Se"
] |
mp-11371 | mp-11371 | ErInPd2 | # generated using pymatgen
data_ErInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78737454
_cell_length_b 4.78737454
_cell_length_c 4.78737454
_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_ErInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77037000
_cell_length_b 6.77037000
_cell_length_c 6.77037000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.763991979380561,
1.9544374717652235,
4.787374540000001
],
[
0,
0,
0
],
[
4.145987969070841,
2.9316562076478343,
7.181061810000001
],
[
1.3819959896902805,
0.9772187358826113,
2.39368727
]
] | [
[
4.145987969070841,
0,
2.3936872700000005
],
[
1.3819959896902805,
3.9088749435304453,
2.3936872700000005
],
[
0,
0,
4.78737454
]
] | [
68,
49,
46,
46
] | [
1,
1,
1
] | -0.840516 | 0 | 0 | 225 | 225 | [
"Er",
"In",
"Pd"
] |
mp-2763 | mp-2763 | Nd2O3 | # generated using pymatgen
data_Nd2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86010253
_cell_length_b 3.86010253
_cell_length_c 6.09121600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000901
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86010253
_cell_length_b 3.86010253
_cell_length_c 6.09121600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7525160740560337e-16,
2.2286313359645824,
1.5158661049759998
],
[
1.9300510021538353,
1.1143156679822908,
4.575349895024001
],
[
3.7525160740560337e-16,
2.2286313359645824,
3.926958225472
],
[
1.9300510021538353,
1.1143156679822908,
2.1642577745280005
... | [
[
3.8601020043076697,
0,
1.0934779027147017e-15
],
[
-1.930051002153835,
3.342947003946873,
2.3636311038725497e-16
],
[
0,
0,
6.091216
]
] | [
60,
60,
8,
8,
8
] | [
1,
1,
1
] | -3.7518 | 3.9389 | 0.029749 | 164 | 164 | [
"Nd",
"O"
] |
mp-6794 | mp-6794 | LaB2Rh2C | # generated using pymatgen
data_LaB2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86971845
_cell_length_b 5.86971845
_cell_length_c 5.86971845
_cell_angle_alpha 141.14732693
_cell_angle_beta 141.14732693
_cell_angle_gamma 56.11531878
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LaB2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90447400
_cell_length_b 3.90447400
_cell_length_c 10.35975600
_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
],
[
1.1446876904195766,
1.2971337273216426,
3.245754116491311
],
[
2.079521290873717,
2.3564656330732623,
0.02674994629302697
],
[
0.577060828569064,
2.740199520296179,
1.6362520314954616
],
[
2.6471481527242293,
0.9133998400987262,
... | [
[
3.6821918148018113,
0,
-1.2986071938144157
],
[
-0.4579828335085184,
3.6535993603949053,
-1.2986071934012462
],
[
0,
0,
5.869718450000001
]
] | [
57,
5,
5,
45,
45,
6
] | [
1,
1,
1
] | -0.589199 | 0 | 0 | 139 | 139 | [
"La",
"B",
"Rh",
"C"
] |
mp-778 | mp-778 | Fe2P | # generated using pymatgen
data_Fe2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81119655
_cell_length_b 5.81119655
_cell_length_c 3.43058700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000629
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | # generated using pymatgen
data_Fe2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81119655
_cell_length_b 5.81119655
_cell_length_c 3.43058700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | [
[
1.715293500000001,
2.0556738332066016,
1.1868441418670694
],
[
1.7152935000000011,
2.976969686497761,
-1.718754031991954
],
[
1.7152935,
3.4161807803258536e-16,
3.4375087176145995
],
[
6.43278542309242e-32,
1.3978658303775038e-16,
1.4908973420818
],
... | [
[
3.430587,
0,
2.1006286943732606e-16
],
[
1.9267821452397673e-15,
5.032643519704362,
-2.905597722510286
],
[
0,
0,
5.81119655
]
] | [
26,
26,
26,
26,
26,
26,
15,
15,
15
] | [
1,
1,
1
] | -0.457821 | 0 | 0.000504 | 189 | 189 | [
"Fe",
"P"
] |
mp-556856 | mp-556856 | BaCSNCl | # generated using pymatgen
data_BaCSNCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68979500
_cell_length_b 5.91308600
_cell_length_c 8.90497720
_cell_angle_alpha 81.28905267
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaCSNCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91308600
_cell_length_b 4.68979500
_cell_length_c 8.90497720
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.71094733
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5173462499999997,
4.616851884074516,
5.513538693065332
],
[
1.17244875,
1.2280264786417827,
2.495903488944388
],
[
1.1724487499999998,
2.3025138475733704,
7.177406821573164
],
[
3.51734625,
3.542364515142928,
0.8320353604365578
],
[
3.517346249... | [
[
4.689795,
0,
2.871671217703631e-16
],
[
-3.5789557891530685e-16,
5.844878362716298,
-0.8955350179902782
],
[
0,
0,
8.9049772
]
] | [
56,
56,
6,
6,
16,
16,
7,
7,
17,
17
] | [
1,
1,
1
] | -1.403795 | 4.135 | 0.012641 | 11 | 11 | [
"Ba",
"C",
"S",
"N",
"Cl"
] |
mp-759049 | mp-759049 | LiMn3(O2F)2 | # generated using pymatgen
data_LiMn3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27389574
_cell_length_b 5.58467718
_cell_length_c 4.92738372
_cell_angle_alpha 113.62542352
_cell_angle_beta 63.94105132
_cell_angle_gamma 120.67994574
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_LiMn3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92738372
_cell_length_b 5.27389574
_cell_length_c 5.58467718
_cell_angle_alpha 59.32005426
_cell_angle_beta 66.37457648
_cell_angle_gamma 63.94105132
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.125367840939684,
0.912259568455104,
3.9419822680217136
],
[
2.3385634390405317,
2.911025998666549,
4.0842212619637115
],
[
2.2930138108665425,
1.3083495186718794,
0.971500878922005
],
[
4.822133827269322,
2.9028230254601386,
6.912645542009745
],
[
... | [
[
4.926856414330496,
0,
0.07208464948573994
],
[
2.2822773236281604,
4.117958436953146,
2.376468978541322
],
[
0,
0,
5.380174645611887
]
] | [
3,
25,
25,
25,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.276863 | 0.0088 | 0.079409 | 1 | 1 | [
"F",
"Li",
"Mn",
"O"
] |
mp-864994 | mp-864994 | DyHg3 | # generated using pymatgen
data_DyHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67731662
_cell_length_b 6.67731662
_cell_length_c 5.00461800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000613
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67731662
_cell_length_b 6.67731662
_cell_length_c 5.00461800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2511545000000015,
3.855150309888903,
4.1245746776002424e-7
],
[
3.7534635000000005,
1.9275751549444515,
3.3386585162287346
],
[
3.7534635000000014,
4.820647646523565,
-1.67229670648283
],
[
3.7534635000000005,
1.9241498538941149,
-0.0000031327960453490... | [
[
5.004618,
0,
3.064444707327614e-16
],
[
2.213956170914877e-15,
5.782725464833354,
-3.338657691313798
],
[
0,
0,
6.67731662
]
] | [
66,
66,
80,
80,
80,
80,
80,
80
] | [
1,
1,
1
] | -0.348818 | 0 | 0 | 194 | 194 | [
"Dy",
"Hg"
] |
mp-1216524 | mp-1216524 | Tm2Ga3Cu | # generated using pymatgen
data_Tm2Ga3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34890370
_cell_length_b 4.34890370
_cell_length_c 7.08871800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999549
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tm2Ga3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34890370
_cell_length_b 4.34890370
_cell_length_c 7.08871800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1744519982293924,
1.2554203324106188,
1.9123659871680019
],
[
2.1744519982293924,
1.2554203324106188,
5.239002102516001
],
[
-1.2711648029169201e-15,
2.5108406648212376,
3.713552521224001
],
[
-1.2711648029169201e-15,
2.5108406648212376,
6.759361984284... | [
[
4.348903996458786,
0,
1.2319442377037001e-15
],
[
-2.1744519982293946,
3.7662609972318557,
2.6629354980025414e-16
],
[
0,
0,
7.088718
]
] | [
69,
69,
31,
31,
31,
29
] | [
1,
1,
1
] | -0.586441 | 0 | 0 | 156 | 156 | [
"Cu",
"Ga",
"Tm"
] |
mp-569048 | mp-569048 | MgBIr | # generated using pymatgen
data_MgBIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30786308
_cell_length_b 5.30786308
_cell_length_c 9.48844600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998852
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgBIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30786308
_cell_length_b 5.30786308
_cell_length_c 9.48844600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.980898000765836,
2.298372000606795,
3.1628153333333353
],
[
0,
0,
1.581410829482
],
[
0,
0,
4.744223
],
[
0,
0,
7.907035170517999
],
[
2.220446049250313e-15,
4.59674400121359,
6.325630666666667
],
[
1.3269660002552794,
2.298... | [
[
5.307864001021113,
0,
1.5035954980605277e-15
],
[
-2.6539320005105544,
4.59674400121359,
3.2501287656172056e-16
],
[
0,
0,
9.488446
]
] | [
12,
12,
12,
12,
12,
12,
5,
5,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.454074 | 0 | 0 | 180 | 180 | [
"B",
"Ir",
"Mg"
] |
mp-1261 | mp-1261 | EuZn | # generated using pymatgen
data_EuZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76625900
_cell_length_b 3.76625900
_cell_length_c 3.76625900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu... | # generated using pymatgen
data_EuZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76625900
_cell_length_b 3.76625900
_cell_length_c 3.76625900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu... | [
[
0,
0,
0
],
[
1.8831294999999997,
1.8831295,
1.8831295000000001
]
] | [
[
3.766259,
0,
2.3061685145549557e-16
],
[
-2.3061685145549557e-16,
3.766259,
2.3061685145549557e-16
],
[
0,
0,
3.766259
]
] | [
63,
30
] | [
1,
1,
1
] | -0.255728 | 0 | 0 | 221 | 221 | [
"Eu",
"Zn"
] |
mp-867801 | mp-867801 | La2AgSn | # generated using pymatgen
data_La2AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52371170
_cell_length_b 5.52371170
_cell_length_c 5.52371170
_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_La2AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81170800
_cell_length_b 7.81170800
_cell_length_c 7.81170800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5945582184604423,
1.1275229292701192,
2.76185585
],
[
4.7836746553813265,
3.3825687878103574,
8.28556755
],
[
3.1891164369208846,
2.2550458585402384,
5.5237117
],
[
0,
0,
0
]
] | [
[
4.783674655381327,
0,
2.7618558500000003
],
[
1.5945582184604417,
4.510091717080477,
2.7618558500000003
],
[
0,
0,
5.5237117
]
] | [
57,
57,
47,
50
] | [
1,
1,
1
] | -0.541016 | 0 | 0.028672 | 225 | 225 | [
"La",
"Ag",
"Sn"
] |
mp-22712 | mp-22712 | YPd2Pb | # generated using pymatgen
data_YPd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88702851
_cell_length_b 4.88702851
_cell_length_c 4.88702851
_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_YPd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91130200
_cell_length_b 6.91130200
_cell_length_c 6.91130200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.821527225785875,
1.995121034655659,
4.8870285099999995
],
[
1.410763612892937,
0.9975605173278284,
2.4435142549999993
],
[
4.2322908386788125,
2.9926815519834893,
7.330542765000001
],
[
0,
0,
0
]
] | [
[
4.232290838678813,
0,
2.4435142550000006
],
[
1.4107636128929366,
3.9902420693113188,
2.443514255
],
[
0,
0,
4.8870285099999995
]
] | [
39,
46,
46,
82
] | [
1,
1,
1
] | -0.70039 | 0 | 0.005851 | 225 | 225 | [
"Y",
"Pd",
"Pb"
] |
mp-1189208 | mp-1189208 | Cu5(PO6)2 | # generated using pymatgen
data_Cu5(PO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57176200
_cell_length_b 5.74383398
_cell_length_c 8.42696699
_cell_angle_alpha 76.07325972
_cell_angle_beta 89.60108006
_cell_angle_gamma 84.52623614
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Cu5(PO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57176200
_cell_length_b 5.74383398
_cell_length_c 8.42696699
_cell_angle_alpha 103.92674028
_cell_angle_beta 89.60108006
_cell_angle_gamma 95.47376386
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.26914599377190684,
2.7744707704101006,
4.904699507276316
],
[
0,
0,
0
],
[
0.26914599377190684,
2.7744707704101006,
0.6912160122763155
],
[
0.2628320734795908,
0.23236747596338672,
2.8431005128011533
],
[
4.847111104285225,
5.31657406485681... | [
[
4.571651190221002,
0,
0.03183048216580421
],
[
0.5382919875438137,
5.548941540820201,
1.382432024552631
],
[
0,
0,
8.42696699
]
] | [
29,
29,
29,
29,
29,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.47372 | 0 | 0.055345 | 2 | 2 | [
"Cu",
"O",
"P"
] |
mp-1207154 | mp-1207154 | Tb2CoGe6 | # generated using pymatgen
data_Tb2CoGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06980900
_cell_length_b 3.99567100
_cell_length_c 10.94731159
_cell_angle_alpha 100.51514894
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tb2CoGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99567100
_cell_length_b 21.52693999
_cell_length_c 4.06980900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.055021389303111,
2.0349045,
5.511816690733823
],
[
0.44463953318199795,
2.0349045,
2.3955246732323285
],
[
2.179539462393044,
5.5744192859505236e-33,
0.7951003387858413
],
[
1.9648234439264984,
2.0349045,
-0.3616963056643146
],
[
1.508366770802... | [
[
3.928570459547081,
0,
-0.729191939488527
],
[
-2.4920392824955455e-16,
4.069809,
2.4920392824955455e-16
],
[
0,
0,
10.94731159
]
] | [
65,
65,
27,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.480482 | 0 | 0.029646 | 38 | 38 | [
"Co",
"Ge",
"Tb"
] |
mp-1223957 | mp-1223957 | K4MgCu3F12 | # generated using pymatgen
data_K4MgCu3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.09257011
_cell_length_b 9.09257011
_cell_length_c 4.10176700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 127.09103696
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_K4MgCu3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10123800
_cell_length_b 16.28094800
_cell_length_c 4.10176700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.0508835000000003,
0.914944594295713,
6.346366081140326
],
[
2.0508835000000007,
2.742375034294486,
0.9263581111181454
],
[
2.050883500000001,
4.510570666752804,
4.557218264106793
],
[
2.0508835000000016,
6.338001106751576,
-0.8627897059153871
],
[
... | [
[
4.101767,
0,
2.5116079136991206e-16
],
[
2.7768400886046435e-15,
7.25294570104729,
-3.608993734775063
],
[
0,
0,
9.09257011
]
] | [
19,
19,
19,
19,
12,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.651192 | 0 | 0.005674 | 65 | 65 | [
"Cu",
"F",
"K",
"Mg"
] |
mp-571634 | mp-571634 | Yb5Pb3 | # generated using pymatgen
data_Yb5Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.45733357
_cell_length_b 9.45733357
_cell_length_c 6.83011000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999699
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb5Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.45733357
_cell_length_b 9.45733357
_cell_length_c 6.83011000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7075275000000025,
8.190291372101084,
2.1992079180956803
],
[
5.122582500000001,
2.1905753303821567,
8.192604236603318
],
[
1.7075275000000016,
5.999716041718929,
5.993395688124561
],
[
1.7075275000000003,
2.1905753303821576,
1.2647291032355172
],
[... | [
[
6.83011,
0,
4.1822361746621645e-16
],
[
3.1357093182317674e-15,
8.190291372101086,
-4.72866721527212
],
[
0,
0,
9.45733357
]
] | [
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.504619 | 0 | 0.044914 | 193 | 193 | [
"Pb",
"Yb"
] |
mp-554332 | mp-554332 | SrCrF6 | # generated using pymatgen
data_SrCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79317106
_cell_length_b 4.79317106
_cell_length_c 4.79317158
_cell_angle_alpha 98.32803334
_cell_angle_beta 98.32803334
_cell_angle_gamma 98.32802872
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrCrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25287832
_cell_length_b 7.25287832
_cell_length_c 6.99697635
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9696790565349103,
2.3370532760868357,
1.7023412974171763
],
[
0,
0,
0
],
[
1.0992700027359072,
1.3043000851709585,
4.039288124719657
],
[
0.5815598198664884,
4.316780454473099,
0.502626516275736
],
[
3.3577982932033326,
0.35732609770057266,... | [
[
4.742627267131578,
0,
-0.6942444925828237
],
[
-0.8032691540617573,
4.674106552173671,
-0.6942444925828237
],
[
0,
0,
4.79317158
]
] | [
38,
24,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.231553 | 0 | 0 | 166 | 166 | [
"Cr",
"F",
"Sr"
] |
mp-867197 | mp-867197 | LiGaNi2 | # generated using pymatgen
data_LiGaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02408105
_cell_length_b 4.02408105
_cell_length_c 4.02408105
_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_LiGaNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69091000
_cell_length_b 5.69091000
_cell_length_c 5.69091000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3233042774583725,
1.6428242093505265,
4.0240810499999995
],
[
0,
0,
0
],
[
1.1616521387291865,
0.8214121046752638,
2.0120405249999993
],
[
3.4849564161875595,
2.4642363140257904,
6.036121575
]
] | [
[
3.4849564161875586,
0,
2.0120405249999997
],
[
1.1616521387291872,
3.285648418701054,
2.0120405249999997
],
[
0,
0,
4.02408105
]
] | [
3,
31,
28,
28
] | [
1,
1,
1
] | -0.339272 | 0 | 0 | 225 | 225 | [
"Li",
"Ga",
"Ni"
] |
mp-1185069 | mp-1185069 | LaLuTl2 | # generated using pymatgen
data_LaLuTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46787572
_cell_length_b 5.46787572
_cell_length_c 5.46787572
_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_LaLuTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73274400
_cell_length_b 7.73274400
_cell_length_c 7.73274400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1568795188374175,
2.232250915158864,
5.4678757199999986
],
[
0,
0,
0
],
[
4.735319278256127,
3.348376372738296,
8.20181358
],
[
1.578439759418709,
1.116125457579431,
2.7339378599999993
]
] | [
[
4.735319278256129,
0,
2.7339378599999997
],
[
1.578439759418708,
4.464501830317728,
2.73393786
],
[
0,
0,
5.467875719999999
]
] | [
57,
71,
81,
81
] | [
1,
1,
1
] | -0.344979 | 0 | 0.01083 | 225 | 225 | [
"La",
"Lu",
"Tl"
] |
mp-755803 | mp-755803 | Li2AlFeO4 | # generated using pymatgen
data_Li2AlFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35259929
_cell_length_b 5.35259787
_cell_length_c 6.39983300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.41539218
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2AlFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53100100
_cell_length_b 7.60823700
_cell_length_c 6.39983300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.621792252024217,
3.658937398298201,
3.1999165000000005
],
[
1.6761922217735632,
1.6933832699973521,
2.0739040802862225e-16
],
[
0.9481755619600464,
4.35971139107747,
4.799874750000001
],
[
4.3498089118377345,
0.9926092772180837,
1.5999582500000002
],... | [
[
5.35259787,
0,
3.2775209243092203e-16
],
[
-0.054613396202220325,
5.352320668295554,
3.2775217938084477e-16
],
[
0,
0,
6.399833
]
] | [
3,
3,
3,
3,
13,
13,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.490793 | 3.122 | 0.023118 | 20 | 20 | [
"Al",
"Fe",
"Li",
"O"
] |
mp-780704 | mp-780704 | V3(O2F)2 | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60694466
_cell_length_b 5.60694466
_cell_length_c 7.54967454
_cell_angle_alpha 70.01634858
_cell_angle_beta 70.01634858
_cell_angle_gamma 69.76867341
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.19884599
_cell_length_b 6.41346600
_cell_length_c 7.54967454
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.62100639
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1307245858346104,
1.6341165378952567,
2.321063811568678
],
[
4.421508990214584,
3.3909877472653536,
5.096673238434813
],
[
2.2424499357308956,
1.7198020568879144,
6.407014150122352
],
[
4.3481512814123375,
3.334727522019537,
8.610859927933562
],
[
... | [
[
5.269351494145203,
0,
1.9161845556866992
],
[
1.3663526037514326,
5.089120329789027,
1.916184555686699
],
[
0,
0,
7.54967454
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.696963 | 0.9327 | 0.031818 | 8 | 8 | [
"F",
"O",
"V"
] |
mp-1207797 | mp-1207797 | Y3Ga9Cu2 | # generated using pymatgen
data_Y3Ga9Cu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15454085
_cell_length_b 8.15454085
_cell_length_c 8.15454085
_cell_angle_alpha 150.13919605
_cell_angle_beta 104.23297350
_cell_angle_gamma 83.50578939
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Y3Ga9Cu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20196200
_cell_length_b 10.01472400
_cell_length_c 12.16696200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.4051601313402706,
5.287092166052276,
7.28908925900742
],
[
3.2947241924296184,
2.4451747746621106,
3.952986601032142
],
[
0,
0,
0
],
[
1.4353134336013331,
0.2313803559339372,
2.771732381939204
],
[
4.264570890168556,
7.50088658478045,
8... | [
[
4.060101683419129,
0,
1.0826167269190605
],
[
1.6397826403507603,
7.732266940714387,
2.004918283685994
],
[
0,
0,
8.154540849434508
]
] | [
39,
39,
39,
31,
31,
31,
31,
31,
31,
31,
31,
31,
29,
29
] | [
1,
1,
1
] | -0.494047 | 0 | 0 | 71 | 71 | [
"Cu",
"Ga",
"Y"
] |
mp-10518 | mp-10518 | KVP2S7 | # generated using pymatgen
data_KVP2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53624858
_cell_length_b 6.53624858
_cell_length_c 6.62362285
_cell_angle_alpha 84.66665163
_cell_angle_beta 84.66665163
_cell_angle_gamma 96.99982094
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KVP2S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66211400
_cell_length_b 9.79070800
_cell_length_c 6.62362285
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.06384091
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.680868603818655,
0.7245083547303461,
2.7042663205465
],
[
2.842093761329218,
3.2112189028644282,
-0.6075451044534996
],
[
5.611439288050648,
4.201405266076263,
5.115667653973857
],
[
2.22509070841096,
0.3356231536409352,
0.29286498711914416
],
[
... | [
[
6.507951632088748,
0,
-0.6075451044534996
],
[
-0.8567284173315158,
6.45131388668566,
-0.6075451044534996
],
[
0,
0,
6.62362285
]
] | [
19,
23,
15,
15,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.901608 | 0 | 0.002354 | 5 | 5 | [
"K",
"P",
"S",
"V"
] |
mp-1189887 | mp-1189887 | Dy3Os | # generated using pymatgen
data_Dy3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33161800
_cell_length_b 7.38516500
_cell_length_c 9.09830800
_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_Dy3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33161800
_cell_length_b 7.38516500
_cell_length_c 9.09830800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
2.0948727998619994,
4.98585782447,
0.5761321574840005
],
[
1.070936200138,
1.29327532447,
3.9730218425159998
],
[
4.2367452001379995,
2.39930717553,
5.125286157484
],
[
5.260681799862,
6.09188967553,
8.522175842516
],
[
4.2367452001379995,
2.... | [
[
6.331618,
0,
3.876997858561883e-16
],
[
-4.522109339212532e-16,
7.385165,
4.522109339212532e-16
],
[
0,
0,
9.098308
]
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.256723 | 0 | 0 | 62 | 62 | [
"Dy",
"Os"
] |
mp-3467 | mp-3467 | SmB2Ru3 | # generated using pymatgen
data_SmB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54557986
_cell_length_b 5.54557986
_cell_length_c 3.04485300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999836
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54557986
_cell_length_b 5.54557986
_cell_length_c 3.04485300
_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
],
[
3.044853000000001,
3.2017420778946826,
-9.16447413058441e-8
],
[
6.129044750732456e-16,
1.6008710389473413,
2.7727898841776293
],
[
1.5224265000000008,
2.4013065584210116,
1.386394896266444
],
[
1.5224265000000003,
2.401306558421... | [
[
3.044853,
0,
1.8644347401621077e-16
],
[
1.8387134252197364e-15,
4.802613116842023,
-2.772790067467112
],
[
0,
0,
5.54557986
]
] | [
62,
5,
5,
44,
44,
44
] | [
1,
1,
1
] | -0.435965 | 0 | 0.002655 | 191 | 191 | [
"Sm",
"B",
"Ru"
] |
mp-1225491 | mp-1225491 | DySbPd | # generated using pymatgen
data_DySbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66846463
_cell_length_b 4.66846463
_cell_length_c 4.66846463
_cell_angle_alpha 90.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DySbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60220600
_cell_length_b 6.60220600
_cell_length_c 6.60220600
_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
],
[
2.6953393108327464,
1.9058927042885105,
4.668464630000001
],
[
1.3476696554163734,
0.9529463521442553,
2.334232315
]
] | [
[
4.04300896624912,
0,
2.334232315000001
],
[
1.3476696554163732,
3.811785408577021,
2.3342323150000004
],
[
0,
0,
4.66846463
]
] | [
66,
51,
46
] | [
1,
1,
1
] | -1.124705 | 0.2299 | 0 | 216 | 216 | [
"Dy",
"Pd",
"Sb"
] |
mp-972914 | mp-972914 | Sc2AlCd | # generated using pymatgen
data_Sc2AlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91430021
_cell_length_b 4.91430021
_cell_length_c 4.91430021
_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_Sc2AlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94987001
_cell_length_b 6.94987001
_cell_length_c 6.94987001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.2559088236832014,
3.0093819893380536,
7.371450315000001
],
[
1.418636274561069,
1.0031273297793508,
2.4571501049999998
],
[
2.837272549122134,
2.0062546595587025,
4.91430021
],
[
0,
0,
0
]
] | [
[
4.2559088236832014,
0,
2.4571501050000006
],
[
1.418636274561067,
4.012509319117405,
2.457150105
],
[
0,
0,
4.9143002099999995
]
] | [
21,
21,
13,
48
] | [
1,
1,
1
] | -0.360213 | 0 | 0.008243 | 225 | 225 | [
"Sc",
"Al",
"Cd"
] |
mp-1113018 | mp-1113018 | Cs2LiDyCl6 | # generated using pymatgen
data_Cs2LiDyCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51026032
_cell_length_b 7.51026032
_cell_length_c 7.51026032
_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_Cs2LiDyCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.62111200
_cell_length_b 10.62111200
_cell_length_c 10.62111200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.1680254087180826,
1.5330254682892919,
3.75513016
],
[
6.5040762261542495,
4.599076404867878,
11.26539048
],
[
4.336050817436165,
3.066050936578584,
7.51026032
],
[
0,
0,
0
],
[
3.2491286229786254,
4.603191045224765,
5.627655855325281
... | [
[
6.504076226154249,
0,
3.7551301599999998
],
[
2.168025408718083,
6.13210187315717,
3.755130160000001
],
[
0,
0,
7.51026032
]
] | [
55,
55,
3,
66,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.490995 | 5.1491 | 0 | 225 | 225 | [
"Cl",
"Cs",
"Dy",
"Li"
] |
mp-1220601 | mp-1220601 | Nb6Te8Pb | # generated using pymatgen
data_Nb6Te8Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.77753020
_cell_length_b 10.77753020
_cell_length_c 3.67436500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000122
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nb6Te8Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.77753020
_cell_length_b 10.77753020
_cell_length_c 3.67436500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.9216813909650017,
4.56688173390142,
-1.533858000821309
],
[
0.9216813909650021,
5.7218138991665315,
2.2006694021377813
],
[
0.9216813909650031,
8.378543357568706,
-0.6667948375393313
],
[
2.7526836090350018,
4.766733094609496,
6.922623299562128
],
... | [
[
3.674365,
0,
2.2498996680745323e-16
],
[
3.573438558027731e-15,
9.333614828510914,
-5.388764901259178
],
[
0,
0,
10.7775302
]
] | [
41,
41,
41,
41,
41,
41,
52,
52,
52,
52,
52,
52,
52,
52,
82
] | [
1,
1,
1
] | -0.614415 | 0 | 0.04192 | 147 | 147 | [
"Nb",
"Pb",
"Te"
] |
mp-1218810 | mp-1218810 | Sr2La2Cr3MoO12 | # generated using pymatgen
data_Sr2La2Cr3MoO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58340388
_cell_length_b 9.67951149
_cell_length_c 5.58340892
_cell_angle_alpha 74.25884222
_cell_angle_beta 60.33664740
_cell_angle_gamma 74.25875930
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Sr2La2Cr3MoO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.65429891
_cell_length_b 5.61179300
_cell_length_c 9.67951149
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.28810362
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
2.897364326607231,
1.7737553110614293,
4.872981371392847
],
[
1.0116623418458577,
0.6193160598827495,
1.4815330737082835
],
[
6.811182440485044,
4.1697797261712655,
11.062394019700225
],
[
4.915891718367277,
3.0094966063924775,
8.000887377638767
],
[... | [
[
5.374007935726186,
0,
1.5147401077250933
],
[
2.443965277138338,
4.786133169622019,
1.5147336976252894
],
[
0,
0,
9.67951149
]
] | [
38,
38,
57,
57,
24,
24,
24,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.945082 | 1.4531 | 0.000635 | 12 | 12 | [
"Cr",
"La",
"Mo",
"O",
"Sr"
] |
mp-1104856 | mp-1104856 | La3Pt4 | # generated using pymatgen
data_La3Pt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27198080
_cell_length_b 8.27198080
_cell_length_c 8.27198134
_cell_angle_alpha 114.59046088
_cell_angle_beta 114.59046088
_cell_angle_gamma 114.59046094
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La3Pt4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.92117823
_cell_length_b 13.92117823
_cell_length_c 5.86799863
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9639838286278206,
5.205636746510643,
-2.547497339913968
],
[
0.8924359701399973,
6.09921630962737,
1.321386851581622
],
[
4.461991935437539,
2.616325396649138,
-0.5549144655245039
],
[
0.8868109460751015,
1.7549524798829337,
5.989712043160754
],
[
... | [
[
5.701588244336624,
0,
-1.3875516103395387
],
[
-2.8507934696337025,
6.960589226393576,
-3.4422144864136746
],
[
0,
0,
8.2719808
]
] | [
57,
57,
57,
57,
57,
57,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.141907 | 0 | 0 | 148 | 148 | [
"La",
"Pt"
] |
mp-1219394 | mp-1219394 | Sm2GeRu3 | # generated using pymatgen
data_Sm2GeRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21497258
_cell_length_b 5.21497258
_cell_length_c 5.21497243
_cell_angle_alpha 64.97424411
_cell_angle_beta 64.97424411
_cell_angle_gamma 64.97424173
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm2GeRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60202805
_cell_length_b 5.60202805
_cell_length_c 12.27254216
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.282310534181066,
1.6797816611596865,
3.584287283429546
],
[
3.8477914614061453,
2.8319763835976315,
6.042819238599146
],
[
0,
0,
0
],
[
3.767412468869756,
4.511758044757318,
3.309100569021519
],
[
0.7023614710761508,
2.255879022378659,
... | [
[
4.725379053434909,
0,
2.206067046014346
],
[
1.4047229421523015,
4.511758044757318,
2.206067046014346
],
[
0,
0,
5.21497243
]
] | [
62,
62,
32,
44,
44,
44
] | [
1,
1,
1
] | -0.398152 | 0 | 0.054754 | 166 | 166 | [
"Ge",
"Ru",
"Sm"
] |
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