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-1080226 | mp-1080226 | CsTlBr3 | # generated using pymatgen
data_CsTlBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86863132
_cell_length_b 5.86863132
_cell_length_c 5.86729503
_cell_angle_alpha 89.99558767
_cell_angle_beta 89.99558767
_cell_angle_gamma 90.00080081
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsTlBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29944001
_cell_length_b 8.29955601
_cell_length_c 5.86729503
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00624002
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.02827968106850382,
5.857633486964367,
0.01107754282661302
],
[
3.026680523664643,
2.9105653001328875,
2.9578736248009334
],
[
3.0143296281307945,
2.907454925542815,
0.009034009931083347
],
[
0.08780933859579856,
2.9635590407901686,
2.905106946525152
... | [
[
5.867295012602028,
0,
-0.000451838548564649
],
[
0.0004519477738603057,
5.868631302024362,
0.00008202451711393224
],
[
0,
0,
5.868631320000001
]
] | [
55,
81,
35,
35,
35
] | [
1,
1,
1
] | -1.445662 | 0 | 0.01193 | 8 | 8 | [
"Br",
"Cs",
"Tl"
] |
mp-40630 | mp-40630 | CaPrMn2O6 | # generated using pymatgen
data_CaPrMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45382800
_cell_length_b 5.50013800
_cell_length_c 7.72145000
_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_CaPrMn2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45382800
_cell_length_b 5.50013800
_cell_length_c 7.72145000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.6729592795959998,
1.1489788282,
2.3402621351258316e-16
],
[
5.399873279595999,
4.3511591718,
3.8607250000000004
],
[
0.04884993739599975,
3.924777473764,
2.433145045040639e-16
],
[
2.775763937396,
1.575360526236,
3.8607250000000004
],
[
0.00172... | [
[
5.453828,
0,
3.3395065016501054e-16
],
[
-3.3678631982843623e-16,
5.500138,
3.3678631982843623e-16
],
[
0,
0,
7.72145
]
] | [
20,
20,
59,
59,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.742862 | 0 | 0 | 31 | 31 | [
"Ca",
"Mn",
"O",
"Pr"
] |
mp-1080443 | mp-1080443 | YCu | # generated using pymatgen
data_YCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44800000
_cell_length_b 5.41755200
_cell_length_c 7.20772700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCu... | # generated using pymatgen
data_YCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44800000
_cell_length_b 5.41755200
_cell_length_c 7.20772700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCu... | [
[
1.1119999999999999,
1.9869034486559998,
4.909499999688
],
[
1.112,
0.721872551344,
1.305636499688
],
[
3.3360000000000003,
3.430648551344,
2.2982270003120004
],
[
3.336,
4.695679448656,
5.902090500312001
],
[
1.1119999999999999,
4.74535840049... | [
[
4.448,
0,
2.723614481303714e-16
],
[
-3.3172938580071707e-16,
5.417552,
3.3172938580071707e-16
],
[
0,
0,
7.207727
]
] | [
39,
39,
39,
39,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.258562 | 0 | 0 | 62 | 62 | [
"Cu",
"Y"
] |
mp-1181552 | mp-1181552 | CsNi2F6 | # generated using pymatgen
data_CsNi2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26618241
_cell_length_b 7.26618241
_cell_length_c 7.26618241
_cell_angle_alpha 120.58665633
_cell_angle_beta 117.93790627
_cell_angle_gamma 91.29755409
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CsNi2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20165600
_cell_length_b 7.49147000
_cell_length_c 10.15892000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.195607065085139,
0.7377410169693595,
7.178672419676368
],
[
4.262931301523405,
5.291623772986015,
7.060672397277635
],
[
7.3568540935959605,
3.0146823949776875,
8.904098059319761
],
[
0,
0,
0
],
[
4.229269183304273,
3.014682394977687,
3... | [
[
6.255169820583376,
0,
3.568851301685521
],
[
2.203368546025169,
6.029364789955375,
3.4043111043831935
],
[
0,
0,
7.266182410885287
]
] | [
55,
55,
28,
28,
28,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.348655 | 1.0151 | 0.009319 | 74 | 74 | [
"Cs",
"F",
"Ni"
] |
mp-1181655 | mp-1181655 | Cs3Sn4Au | # generated using pymatgen
data_Cs3Sn4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74943400
_cell_length_b 7.55143400
_cell_length_c 15.55288500
_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_Cs3Sn4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74943400
_cell_length_b 7.55143400
_cell_length_c 15.55288500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.5045134420659998,
3.775717,
10.801260892110001
],
[
6.244920557934,
0,
3.0248183921100003
],
[
6.244920557934,
0,
12.528066607889999
],
[
3.2747646318939996,
3.775717,
7.7764425
],
[
3.474669368106,
0,
2.1276213598731845e-16
],
[
... | [
[
6.749434,
0,
4.1328363720781585e-16
],
[
-4.623919738536247e-16,
7.551434,
4.623919738536247e-16
],
[
0,
0,
15.552885
]
] | [
55,
55,
55,
55,
55,
55,
50,
50,
50,
50,
50,
50,
50,
50,
79,
79
] | [
1,
1,
1
] | -0.246457 | 0.7296 | 0.042303 | 59 | 59 | [
"Au",
"Cs",
"Sn"
] |
mp-1226100 | mp-1226100 | CoCu2SnSe4 | # generated using pymatgen
data_CoCu2SnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99467169
_cell_length_b 6.99467169
_cell_length_c 6.99467169
_cell_angle_alpha 131.82883054
_cell_angle_beta 131.82883054
_cell_angle_gamma 70.49950515
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_CoCu2SnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70906200
_cell_length_b 5.70906200
_cell_length_c 11.42431400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.085257121028859,
2.5534467891908648,
-2.3298726778331913
],
[
0,
0,
0
],
[
3.6486351906097565,
1.2767233945954324,
1.1674631670978552
],
[
0.5218790514479619,
3.830170183786297,
1.1674631672357614
],
[
-0.018283558065965756,
3.1351321815557... | [
[
5.212013260190653,
0,
-2.3298726779710974
],
[
-1.041499018132935,
5.1068935783817295,
-2.329872677695285
],
[
0,
0,
6.99467169
]
] | [
27,
29,
29,
50,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.471202 | 0 | 0.053684 | 82 | 82 | [
"Co",
"Cu",
"Se",
"Sn"
] |
mp-1087540 | mp-1087540 | CdCu2SiTe4 | # generated using pymatgen
data_CdCu2SiTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43453554
_cell_length_b 7.43453554
_cell_length_c 7.43453554
_cell_angle_alpha 130.97671949
_cell_angle_beta 130.97671949
_cell_angle_gamma 71.85006950
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_CdCu2SiTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16885200
_cell_length_b 6.16885200
_cell_length_c 12.04075599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
3.9179279096760578,
1.3725607924915642,
1.1579461583880266
],
[
0.5279906011901132,
4.117682377474693,
1.157946158819208
],
[
2.2229592554330853,
2.7451215849831283,
-2.559321611396382
],
[
3.844763639419402,
4.747879939739269,
... | [
[
5.61289656391903,
0,
-2.559321611827564
],
[
-1.1669780530528593,
5.490243169966257,
-2.559321610965201
],
[
0,
0,
7.43453554
]
] | [
48,
29,
29,
14,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.386419 | 0.532 | 0 | 121 | 121 | [
"Cd",
"Cu",
"Si",
"Te"
] |
mp-9712 | mp-9712 | Ba3BPO3 | # generated using pymatgen
data_Ba3BPO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57506755
_cell_length_b 5.57506755
_cell_length_c 13.70876000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999470
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba3BPO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57506755
_cell_length_b 5.57506755
_cell_length_c 13.70876000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.7875339983078558,
1.6093833323958044,
8.2001004254
],
[
0,
0,
10.28157
],
[
0,
0,
3.4271899999999986
],
[
-5.629743338802005e-16,
3.218766664791609,
1.3457204254
],
[
-5.629743338802005e-16,
3.218766664791609,
5.508659574600001
],
[... | [
[
5.5750679966157115,
0,
1.5792882295929353e-15
],
[
-2.787533998307857,
4.828149997187413,
3.413744315068888e-16
],
[
0,
0,
13.70876
]
] | [
56,
56,
56,
56,
56,
56,
5,
5,
15,
15,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.495695 | 1.4707 | 0 | 194 | 194 | [
"B",
"Ba",
"O",
"P"
] |
mp-1216055 | mp-1216055 | YbEu(InCu4)2 | # generated using pymatgen
data_YbEu(InCu4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13327845
_cell_length_b 5.13327845
_cell_length_c 8.84097335
_cell_angle_alpha 73.12337855
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_YbEu(InCu4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13327845
_cell_length_b 5.13327845
_cell_length_c 24.98827102
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
4.465609309043613,
2.7365617566247615,
2.96230963110895
],
[
0.8898686571749415,
0.545321771263707,
5.907769466102651
],
[
7.130175538669804,
4.369432655061219,
3.020273772991009
],
[
3.583473019642383,
2.195984463783196,
5.87002632807603
],
[
2.... | [
[
4.912198803501019,
0,
1.4902518445274826
],
[
2.2300448969776983,
4.3768251126765305,
1.4902514337326442
],
[
0,
0,
8.840973760794848
]
] | [
70,
63,
49,
49,
29,
29,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.21762 | 0 | 0.012491 | 160 | 160 | [
"Cu",
"Eu",
"In",
"Yb"
] |
mp-1104660 | mp-1104660 | Bi(PdO2)2 | # generated using pymatgen
data_Bi(PdO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78916825
_cell_length_b 6.17570507
_cell_length_c 6.51858510
_cell_angle_alpha 114.88916922
_cell_angle_beta 95.76740967
_cell_angle_gamma 111.71153415
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Bi(PdO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78916825
_cell_length_b 6.17570507
_cell_length_c 6.79882794
_cell_angle_alpha 100.94315992
_cell_angle_beta 114.77891533
_cell_angle_gamma 111.71153415
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.3345571583617275,
1.1959292098683996,
3.1094028297786522
],
[
-1.1334357630567637,
3.787711354484791,
0.22829246060842667
],
[
0,
0,
0
],
[
1.6005606976524813,
2.4918202821765956,
-1.5904449048064608
],
[
1.6005606976524813,
2.4918202821765... | [
[
5.75986365150086,
0,
-0.5817557416366953
],
[
-2.558742256195897,
4.983640564353191,
-2.5991340679762263
],
[
0,
0,
6.5185851
]
] | [
83,
83,
46,
46,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.148015 | 0 | 0 | 2 | 2 | [
"Bi",
"O",
"Pd"
] |
mp-627119 | mp-627119 | VHO3 | # generated using pymatgen
data_VHO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63413400
_cell_length_b 6.17562233
_cell_length_c 12.14103132
_cell_angle_alpha 93.53318591
_cell_angle_beta 90.02793286
_cell_angle_gamma 106.41795830
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VHO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63413400
_cell_length_b 6.17562233
_cell_length_c 12.14103132
_cell_angle_alpha 93.53318591
_cell_angle_beta 90.02793286
_cell_angle_gamma 106.41795830
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.866757428931223,
5.0192714855006155,
10.155802603745663
],
[
0.022416326145551436,
0.8929352463587847,
1.599782076995811
],
[
0.04206818930149626,
2.5539307695690194,
10.317489431836531
],
[
1.8489517349941913,
3.3548177225080584,
1.441000655661698
]... | [
[
3.634133568126579,
0,
-0.0017717143057432764
],
[
-1.7456767503395012,
5.911520995423931,
-0.3805829302278372
],
[
0,
0,
12.14103132
]
] | [
23,
23,
23,
23,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.917575 | 0.6588 | 0.06923 | 1 | 1 | [
"H",
"O",
"V"
] |
mp-1216683 | mp-1216683 | TiSb4Mo | # generated using pymatgen
data_TiSb4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63818700
_cell_length_b 5.44410345
_cell_length_c 7.46882774
_cell_angle_alpha 87.60669660
_cell_angle_beta 75.90336598
_cell_angle_gamma 109.52025332
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiSb4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.26239018
_cell_length_b 3.63818700
_cell_length_c 8.29393341
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.06719272
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9496690366958807,
4.511508239302957,
7.173771580096348
],
[
4.219440400075761,
3.8784513799689724,
5.60401579759154
],
[
0.9153291422453143,
1.1981857806016283,
3.8238375322585894
],
[
1.902294253214843,
1.532578342783298,
7.3624240296975305
],
[
... | [
[
3.528627820430959,
0,
0.8861096725855441
],
[
1.595964838308723,
5.084426501971621,
1.1134493257147609
],
[
0,
0,
7.46882774
]
] | [
22,
51,
51,
51,
51,
42
] | [
1,
1,
1
] | -0.328638 | 0.0788 | 0.001341 | 8 | 8 | [
"Mo",
"Sb",
"Ti"
] |
mp-20325 | mp-20325 | Ti3InC | # generated using pymatgen
data_Ti3InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24818400
_cell_length_b 4.24818400
_cell_length_c 4.24818400
_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_Ti3InC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24818400
_cell_length_b 4.24818400
_cell_length_c 4.24818400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.124092,
2.124092,
2.6012624688945e-16
],
[
2.124092,
0,
2.124092
],
[
-1.30063123444725e-16,
2.124092,
2.124092
],
[
0,
0,
0
],
[
2.124092,
2.124092,
2.1240920000000005
]
] | [
[
4.248184,
0,
2.6012624688945e-16
],
[
-2.6012624688945e-16,
4.248184,
2.6012624688945e-16
],
[
0,
0,
4.248184
]
] | [
22,
22,
22,
49,
6
] | [
1,
1,
1
] | -0.544741 | 0 | 0 | 221 | 221 | [
"Ti",
"In",
"C"
] |
mp-850956 | mp-850956 | Li2Mn3Cr3O12 | # generated using pymatgen
data_Li2Mn3Cr3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80314500
_cell_length_b 5.11705400
_cell_length_c 5.25815481
_cell_angle_alpha 70.90137648
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li2Mn3Cr3O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11705400
_cell_length_b 8.80314500
_cell_length_c 5.25815481
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.09862352
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
-1.7204430006489813,
4.96872900120786,
4.4015725
],
[
0.8380839993510194,
4.96872900120786,
4.786337179284921e-16
],
[
-0.8602215003244906,
2.48436450060393,
5.8824639613350005
],
[
-0.8602215003244906,
2.48436450060393,
2.920681038665
],
[
-0.86... | [
[
5.117054000000001,
0,
3.133291901082081e-16
],
[
-1.7204430006489813,
4.96872900120786,
3.2196912287438796e-16
],
[
0,
0,
8.803145
]
] | [
3,
3,
25,
25,
25,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.06195 | 0.0755 | 0.074943 | 10 | 10 | [
"Cr",
"Li",
"Mn",
"O"
] |
mp-1173962 | mp-1173962 | Li3Mn2O5 | # generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24173168
_cell_length_b 5.93899991
_cell_length_c 6.50676274
_cell_angle_alpha 75.52026143
_cell_angle_beta 95.68056426
_cell_angle_gamma 70.38762441
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24173168
_cell_length_b 5.93899991
_cell_length_c 6.50676274
_cell_angle_alpha 104.47973857
_cell_angle_beta 95.68056426
_cell_angle_gamma 109.61237559
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.4409957784251286,
1.5999587395003174,
4.552266283779545
],
[
0.3655123179716766,
4.266410872909085,
3.8098085450934964
],
[
3.919740835287639,
0.5075154853292537,
3.421928952477575
],
[
-1.038007280882161,
2.6923433318417698,
5.682771595541476
],
[... | [
[
5.215990603582947,
0,
-0.5188381524618524
],
[
-2.1510043468230378,
5.332893601030333,
-1.48497342434743
],
[
0,
0,
6.50676274
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.150375 | 1.2723 | 0.02164 | 2 | 2 | [
"Li",
"Mn",
"O"
] |
mp-972205 | mp-972205 | V2MoOs | # generated using pymatgen
data_V2MoOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30518004
_cell_length_b 4.30518004
_cell_length_c 4.30518004
_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_V2MoOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08844400
_cell_length_b 6.08844400
_cell_length_c 6.08844400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7283952825057054,
2.636373587203719,
6.4577700600000005
],
[
1.2427984275019022,
0.8787911957345739,
2.1525900200000003
],
[
2.4855968550038035,
1.7575823914691469,
4.305180040000001
],
[
0,
0,
0
]
] | [
[
3.7283952825057054,
0,
2.1525900200000003
],
[
1.242798427501902,
3.5151647829382906,
2.1525900200000003
],
[
0,
0,
4.30518004
]
] | [
23,
23,
42,
76
] | [
1,
1,
1
] | -0.309016 | 0 | 0 | 225 | 225 | [
"V",
"Mo",
"Os"
] |
mp-1114590 | mp-1114590 | Rb2NaInBr6 | # generated using pymatgen
data_Rb2NaInBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95349465
_cell_length_b 7.95349465
_cell_length_c 7.95349465
_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_Rb2NaInBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.24794000
_cell_length_b 11.24794000
_cell_length_c 11.24794000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.295976138587874,
1.6235002970379906,
3.9767473249999994
],
[
6.887928415763621,
4.870500891113972,
11.930241974999998
],
[
4.591952277175746,
3.247000594075981,
7.953494649999998
],
[
0,
0,
0
],
[
3.4009008794264557,
4.931401634256461,
... | [
[
6.887928415763623,
0,
3.9767473249999994
],
[
2.295976138587873,
6.494001188151962,
3.976747324999999
],
[
0,
0,
7.95349465
]
] | [
37,
37,
11,
49,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.679984 | 0.0116 | 0.02698 | 225 | 225 | [
"Br",
"In",
"Na",
"Rb"
] |
mp-1247277 | mp-1247277 | Mn3FeN3 | # generated using pymatgen
data_Mn3FeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62719411
_cell_length_b 6.62067515
_cell_length_c 3.94745800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.15930029
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3FeN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62393463
_cell_length_b 6.62393463
_cell_length_c 3.94745800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9605935000000003,
0.9800333613224462,
4.9135777192520536
],
[
2.9605935000000003,
0.9915279087069444,
1.7100966398703599
],
[
2.960593500000001,
3.75627597918455,
3.3283089417574154
],
[
0.9868645000000018,
4.750050080600728,
-1.584036381437402
],
... | [
[
3.947458,
0,
2.4171209022343066e-16
],
[
2.1938018107986664e-15,
5.730083441923174,
-3.291133812185349
],
[
0,
0,
6.620675150000001
]
] | [
25,
25,
25,
25,
25,
25,
26,
26,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.334614 | 0 | 0.075251 | 194 | 194 | [
"Fe",
"Mn",
"N"
] |
mp-1103986 | mp-1103986 | BaLuFe4O7 | # generated using pymatgen
data_BaLuFe4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39561983
_cell_length_b 6.39561983
_cell_length_c 6.39561983
_cell_angle_alpha 119.79919264
_cell_angle_beta 119.79919264
_cell_angle_gamma 90.34816186
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaLuFe4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41502200
_cell_length_b 6.41502200
_cell_length_c 9.01725000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8537356721866607,
1.3068004687887593,
3.1978099147198638
],
[
0,
0,
0
],
[
1.8901023256025518,
3.106949477756526,
0.06671899045155456
],
[
-0.9042818068925478,
3.3673948111861263,
4.628305215570899
],
[
3.8379487551964258,
0.736131158472458... | [
[
5.549942729371512,
0,
-3.1783783168337094
],
[
-3.6849427699963817,
5.227201875155037,
-0.03886319745312701
],
[
0,
0,
6.39561983
]
] | [
56,
71,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.199338 | 0 | 0.073455 | 82 | 82 | [
"Ba",
"Fe",
"Lu",
"O"
] |
mp-11256 | mp-11256 | ScAu | # generated using pymatgen
data_ScAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41358200
_cell_length_b 3.41358200
_cell_length_c 3.41358200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc... | # generated using pymatgen
data_ScAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41358200
_cell_length_b 3.41358200
_cell_length_c 3.41358200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc... | [
[
1.706791,
1.706791,
1.7067910000000002
],
[
0,
0,
0
]
] | [
[
3.413582,
0,
2.0902161349635102e-16
],
[
-2.0902161349635102e-16,
3.413582,
2.0902161349635102e-16
],
[
0,
0,
3.413582
]
] | [
21,
79
] | [
1,
1,
1
] | -0.8081 | 0 | 0 | 221 | 221 | [
"Sc",
"Au"
] |
mp-752806 | mp-752806 | Mn3OF5 | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88648358
_cell_length_b 5.88648358
_cell_length_c 7.50540006
_cell_angle_alpha 73.67955308
_cell_angle_beta 73.67955308
_cell_angle_gamma 73.85887820
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41102800
_cell_length_b 7.07356400
_cell_length_c 7.50540006
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.58127366
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.6164149862003185,
3.7063742129126402,
8.567790240899976
],
[
2.3373848714499212,
1.8766127046833474,
6.031692936377069
],
[
4.522369982143362,
3.630868440807679,
4.574061891134026
],
[
2.3328505955585057,
1.8729722773629243,
2.435766288171926
],
[
... | [
[
5.649288138746808,
0,
1.6541561180929218
],
[
1.2208268482468616,
5.515798970338296,
1.6541561180929218
],
[
0,
0,
7.50540006
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.725213 | 0 | 0.049362 | 8 | 8 | [
"F",
"Mn",
"O"
] |
mp-10497 | mp-10497 | SrC2 | # generated using pymatgen
data_SrC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17901144
_cell_length_b 4.17901144
_cell_length_c 7.89897176
_cell_angle_alpha 74.51461479
_cell_angle_beta 74.51461479
_cell_angle_gamma 64.01643718
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr... | # generated using pymatgen
data_SrC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08737000
_cell_length_b 4.43009400
_cell_length_c 7.89897176
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.35236807
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
-1.3055749766925788,
3.0353468511531223,
1.7741084585447113
],
[
3.400711968029916,
0.6644908513738432,
4.870641427006971
],
[
1.1551815600143214,
2.1380844105624983,
2.771723428371095
],
[
2.3306918609395892,
0.4570890492832887,
-0.2482115202314383
],... | [
[
4.032567152514307,
0,
-1.0966032902164407
],
[
-1.9374301611769698,
3.699837702526965,
-0.14731585512987702
],
[
0,
0,
7.888669030898
]
] | [
38,
38,
6,
6,
6,
6
] | [
1,
1,
1
] | 0.01901 | 2.4194 | 0.052878 | 15 | 15 | [
"Sr",
"C"
] |
mp-865483 | mp-865483 | Li2GdIn | # generated using pymatgen
data_Li2GdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87010603
_cell_length_b 4.87010603
_cell_length_c 4.87010603
_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_Li2GdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88737000
_cell_length_b 6.88737000
_cell_length_c 6.88737000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4058785137012597,
0.9941062305626243,
2.4350530150000003
],
[
4.217635541103781,
2.9823186916878752,
7.305159044999999
],
[
2.8117570274025208,
1.9882124611252494,
4.87010603
],
[
0,
0,
0
]
] | [
[
4.217635541103779,
0,
2.4350530149999994
],
[
1.4058785137012608,
3.9764249222505006,
2.4350530149999994
],
[
0,
0,
4.87010603
]
] | [
3,
3,
64,
49
] | [
1,
1,
1
] | -0.291541 | 0 | 0 | 225 | 225 | [
"Gd",
"In",
"Li"
] |
mp-17174 | mp-17174 | K3(Cu4S3)2 | # generated using pymatgen
data_K3(Cu4S3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87928576
_cell_length_b 8.87928576
_cell_length_c 9.87058633
_cell_angle_alpha 73.88714559
_cell_angle_beta 73.88714559
_cell_angle_gamma 25.08151136
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_K3(Cu4S3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.33488401
_cell_length_b 3.85599000
_cell_length_c 9.87058633
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.51781184
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.624940117116091e-16,
5.100440694361562,
5.446929796879327
],
[
1.927995001003647,
3.2093080704628294,
1.959386590654303
],
[
1.9279950010036473,
0,
9.87058633
],
[
3.1343611678080373e-16,
8.080898283841128,
1.1555462837723132
],
[
1.92799500100... | [
[
3.8559900020072946,
0,
2.361112906751215e-16
],
[
-1.927995001003647,
8.309748764824391,
-2.4642699424663705
],
[
0,
0,
9.87058633
]
] | [
19,
19,
19,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.670518 | 0 | 0 | 12 | 12 | [
"Cu",
"K",
"S"
] |
mp-1018806 | mp-1018806 | MoSeS | # generated using pymatgen
data_MoSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25635884
_cell_length_b 3.25635884
_cell_length_c 19.49090300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00883453
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MoSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25592400
_cell_length_b 5.64042999
_cell_length_c 19.49090300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.627961998055703,
0.31565538372304586,
5.350977800027727e-16
],
[
-1.1063537145705691e-16,
1.8776935043871545,
9.7454515
],
[
1.627961998055703,
0.9377158459798919,
8.048865848364999
],
[
1.627961998055703,
0.9377158459798919,
11.442037151635
],
[
... | [
[
3.255923996111406,
0,
9.22328202387731e-16
],
[
-1.6279619980557032,
2.8202149967214605,
1.9939447151405939e-16
],
[
0,
0,
19.490903
]
] | [
42,
42,
34,
34,
16,
16
] | [
1,
1,
1
] | -1.080902 | 0.839 | 0.013738 | 38 | 38 | [
"Mo",
"S",
"Se"
] |
mp-756080 | mp-756080 | LiMn2Fe3O8 | # generated using pymatgen
data_LiMn2Fe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00373992
_cell_length_b 6.00373992
_cell_length_c 6.00373992
_cell_angle_alpha 119.67495970
_cell_angle_beta 119.35738804
_cell_angle_gamma 90.84029119
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_LiMn2Fe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03321200
_cell_length_b 6.06196000
_cell_length_c 8.42808199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.3441378096061216,
1.8094444249837758,
3.6908010725948928
],
[
-1.2880483028140042,
3.6836718048320445,
2.216422256362974
],
[
3.0518689174736378,
1.258562932463925,
0.7522053482302418
],
[
1.3521033335973731,
3.6838784961192146,
0.7058674444612831
],... | [
[
5.216337209388084,
0,
-2.972325544735853
],
[
-3.4378370306077555,
4.921221123100332,
-0.0880467803771204
],
[
0,
0,
6.00373992
]
] | [
3,
25,
25,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.825772 | 0 | 0.070779 | 44 | 44 | [
"Fe",
"Li",
"Mn",
"O"
] |
mp-8658 | mp-8658 | CsNaSe | # generated using pymatgen
data_CsNaSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03830000
_cell_length_b 5.03830000
_cell_length_c 8.22974400
_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_CsNaSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03830000
_cell_length_b 5.03830000
_cell_length_c 8.22974400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.51915,
0,
5.37747932448
],
[
-1.5425344920360272e-16,
2.51915,
2.8522646755200003
],
[
2.51915,
2.51915,
3.0850689840720545e-16
],
[
0,
0,
0
],
[
-1.5425344920360272e-16,
2.51915,
6.6194299915200006
],
[
2.51915,
0,
1.61... | [
[
5.0383,
0,
3.0850689840720545e-16
],
[
-3.0850689840720545e-16,
5.0383,
3.0850689840720545e-16
],
[
0,
0,
8.229744
]
] | [
55,
55,
11,
11,
34,
34
] | [
1,
1,
1
] | -1.244441 | 2.0455 | 0 | 129 | 129 | [
"Cs",
"Na",
"Se"
] |
mp-1247752 | mp-1247752 | Cr3SnS8 | # generated using pymatgen
data_Cr3SnS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25928432
_cell_length_b 6.73292211
_cell_length_c 6.73887915
_cell_angle_alpha 60.18599911
_cell_angle_beta 62.47707527
_cell_angle_gamma 62.40412923
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr3SnS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74387649
_cell_length_b 6.74387649
_cell_length_c 18.40259187
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.061159423545058,
2.788645958769062,
6.751546189161614
],
[
5.137294415926927,
5.567658364662615,
8.30134822532554
],
[
7.03748414726564,
2.7900285520058254,
8.305333911936874
],
[
4.059648085440741,
2.787776263023357,
3.117689578404584
],
[
6.1... | [
[
5.966964463442731,
0,
3.1189060953062437
],
[
2.152859647557798,
5.574972728882909,
3.114059506244843
],
[
0,
0,
7.25928432
]
] | [
24,
24,
24,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.789252 | 0 | 0.040634 | 166 | 166 | [
"Cr",
"S",
"Sn"
] |
mp-1209854 | mp-1209854 | Nd2Sn5 | # generated using pymatgen
data_Nd2Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.89697628
_cell_length_b 17.89697628
_cell_length_c 4.68411600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 165.05458964
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nd2Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65514200
_cell_length_b 35.48995200
_cell_length_c 4.68411600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.303429068347853,
2.3420579999999998,
14.911580602620987
],
[
0.3121764813540922,
2.3420579999999998,
2.3799764520934086
],
[
3.682574734646346,
2.3420579999999998,
10.178300606701887
],
[
0.9330308150555995,
2.3420579999999998,
7.1132564480125104
],
... | [
[
4.615605549701944,
0,
-0.6054192252856035
],
[
1.7933459899742908e-15,
4.684116,
2.868193833117452e-16
],
[
0,
0,
17.89697628
]
] | [
60,
60,
60,
60,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.536461 | 0 | 0.030725 | 65 | 65 | [
"Nd",
"Sn"
] |
mp-1211323 | mp-1211323 | La2Si3Rh | # generated using pymatgen
data_La2Si3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34744078
_cell_length_b 8.34744078
_cell_length_c 4.31663200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000620
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2Si3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34744078
_cell_length_b 8.34744078
_cell_length_c 4.31663200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.158316,
0,
1.3215873904742594e-16
],
[
2.158316000000003,
7.229095320426137,
7.822634229270875e-7
],
[
2.1583160000000015,
3.6145476602130686,
6.2605809761317115
],
[
2.1583160000000015,
3.6145476602130695,
2.086860586131711
],
[
2.308568057200... | [
[
4.316632,
0,
2.643174780948519e-16
],
[
2.7677088065342796e-15,
7.229095320426137,
-4.173719607736577
],
[
0,
0,
8.34744078
]
] | [
57,
57,
57,
57,
14,
14,
14,
14,
14,
14,
45,
45
] | [
1,
1,
1
] | -0.924803 | 0 | 0.001869 | 191 | 191 | [
"La",
"Rh",
"Si"
] |
mp-22048 | mp-22048 | Pt2PbO4 | # generated using pymatgen
data_Pt2PbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74331633
_cell_length_b 6.22796698
_cell_length_c 6.77100812
_cell_angle_alpha 115.82980958
_cell_angle_beta 96.63218414
_cell_angle_gamma 109.58396279
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Pt2PbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74331633
_cell_length_b 6.22796698
_cell_length_c 6.92008433
_cell_angle_alpha 61.72715360
_cell_angle_beta 65.50140807
_cell_angle_gamma 70.41603721
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6438847813649744,
2.5289295152339624,
1.697080623475257
],
[
0,
0,
3.38550406
],
[
1.6438847813649744,
2.5289295152339624,
-1.6884234365247432
],
[
2.852441162033731,
0,
3.053841530089213
],
[
4.290568457455928,
1.2547941311507265,
-0.2... | [
[
5.704882324067462,
0,
-0.6633250598215739
],
[
-2.4171127613375134,
5.057859030467925,
-2.7135218132279126
],
[
0,
0,
6.77100812
]
] | [
78,
78,
78,
78,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.119775 | 0 | 0 | 2 | 2 | [
"O",
"Pb",
"Pt"
] |
mp-1216258 | mp-1216258 | Y2Fe17C | # generated using pymatgen
data_Y2Fe17C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45338657
_cell_length_b 6.45338657
_cell_length_c 6.43247969
_cell_angle_alpha 83.07215197
_cell_angle_beta 83.07215197
_cell_angle_gamma 83.46690205
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2Fe17C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.63167524
_cell_length_b 8.59160200
_cell_length_c 6.43247969
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.30175407
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4747252248171088,
2.164307844296141,
2.71271394355625
],
[
4.605702282855124,
4.209401822975631,
5.250802038306907
],
[
1.4175571702722247,
4.184002589951553,
4.835115492863021
],
[
4.2986962029062745,
0.9555847955753884,
4.869169095714969
],
[
... | [
[
6.385515084023583,
0,
0.7758814819093158
],
[
0.6949124236486507,
6.373709667271772,
0.7342479299538425
],
[
0,
0,
6.45338657
]
] | [
39,
39,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6
] | [
1,
1,
1
] | -0.034068 | 0 | 0.024218 | 12 | 12 | [
"C",
"Fe",
"Y"
] |
mp-9595 | mp-9595 | NbInO4 | # generated using pymatgen
data_NbInO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89693400
_cell_length_b 4.92079300
_cell_length_c 5.22350546
_cell_angle_alpha 89.09648139
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbInO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92079300
_cell_length_b 5.89693400
_cell_length_c 5.22350546
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.90351861
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.06177600031998011,
3.917142000460921,
4.846200609078
],
[
-0.020592000106660038,
1.3057140001536405,
1.0507333909219994
],
[
2.39862049968002,
3.917142000460921,
1.8818118872780003
],
[
2.4398044998933397,
1.3057140001536403,
4.0151221127220005
],
... | [
[
4.920793,
0,
3.0131166983583504e-16
],
[
-0.08236800042664015,
5.222856000614562,
3.1984746209588616e-16
],
[
0,
0,
5.896934
]
] | [
41,
41,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.624674 | 3.0647 | 0 | 13 | 13 | [
"Nb",
"In",
"O"
] |
mp-1097885 | mp-1097885 | LiCoO2 | # generated using pymatgen
data_LiCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81394161
_cell_length_b 5.84753541
_cell_length_c 5.82480419
_cell_angle_alpha 120.45493023
_cell_angle_beta 91.03751537
_cell_angle_gamma 59.37026190
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.00582849
_cell_length_b 5.84753541
_cell_length_c 5.82922520
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.41086660
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.368576523665318,
4.750683778728133,
-2.801586415367134
],
[
4.200107340221509,
2.375263502062683,
-1.3646738619963426
],
[
3.3686049656031978,
4.750660025000442,
0.10537579187967984
],
[
0.8527261260106929,
4.75066477574598,
1.522753186855665
],
[
... | [
[
5.031673846306472,
0,
-2.8346919266738007
],
[
-1.6630484988377898,
4.750745538420133,
-2.873779548149353
],
[
0,
0,
5.81394161
]
] | [
3,
3,
3,
3,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.708498 | 2.0128 | 0.043427 | 12 | 12 | [
"Co",
"Li",
"O"
] |
mp-1029448 | mp-1029448 | Li5OsN4 | # generated using pymatgen
data_Li5OsN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97183000
_cell_length_b 6.63032700
_cell_length_c 6.72486100
_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_Li5OsN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97183000
_cell_length_b 6.63032700
_cell_length_c 6.72486100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7602099444899997,
1.588533524622,
2.019482483161
],
[
3.7602099444899997,
1.588533524622,
4.705378516839
],
[
3.7602099444899992,
5.041793475378,
2.0194824831610005
],
[
3.7602099444899992,
5.041793475378,
4.705378516839
],
[
1.2116200555099998... | [
[
4.97183,
0,
3.0443678477023924e-16
],
[
-4.059904368925137e-16,
6.630327,
4.059904368925137e-16
],
[
0,
0,
6.724861
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
76,
76,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.536757 | 0 | 0 | 59 | 59 | [
"Li",
"Os",
"N"
] |
mp-1114525 | mp-1114525 | Rb2InSbCl6 | # generated using pymatgen
data_Rb2InSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96070148
_cell_length_b 7.96070148
_cell_length_c 7.96070148
_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_Rb2InSbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.25813200
_cell_length_b 11.25813200
_cell_length_c 11.25813200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.298056571208126,
1.6249713850515728,
3.9803507400000004
],
[
6.894169713624378,
4.874914155154716,
11.941052219999998
],
[
4.596113142416252,
3.2499427701031443,
7.960701479999998
],
[
0,
0,
0
],
[
3.3885855287355136,
4.957644698310462,
... | [
[
6.894169713624379,
0,
3.980350739999999
],
[
2.2980565712081247,
6.4998855402062885,
3.9803507399999987
],
[
0,
0,
7.960701479999999
]
] | [
37,
37,
49,
51,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.671079 | 1.2945 | 0.026839 | 225 | 225 | [
"Cl",
"In",
"Rb",
"Sb"
] |
mp-1185920 | mp-1185920 | MgIn2 | # generated using pymatgen
data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57492934
_cell_length_b 6.57492934
_cell_length_c 7.66146876
_cell_angle_alpha 74.91303769
_cell_angle_beta 74.91303769
_cell_angle_gamma 28.64991245
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.74100399
_cell_length_b 3.25355200
_cell_length_c 7.66146876
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.58319215
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6267759986230983,
1.7146505231183777,
-0.2676520415416128
],
[
-1.1171589297988787e-17,
4.421680824424004,
6.21776658062025
],
[
1.626775998623098,
5.802330832295649,
3.7969438932976662
],
[
1.6267759986230983,
2.3941878565452215,
4.289985896292195
]... | [
[
3.253551997246196,
0,
1.9922260196435162e-16
],
[
-1.626775998623098,
6.136331347542381,
-1.7113542209213632
],
[
0,
0,
7.66146876
]
] | [
12,
12,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.022577 | 0 | 0.040629 | 12 | 12 | [
"In",
"Mg"
] |
mp-1221887 | mp-1221887 | Mn2CdO3 | # generated using pymatgen
data_Mn2CdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64775805
_cell_length_b 5.63172703
_cell_length_c 5.64775804
_cell_angle_alpha 80.16748326
_cell_angle_beta 60.01918489
_cell_angle_gamma 99.83255881
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn2CdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23672924
_cell_length_b 4.61947988
_cell_length_c 9.78125820
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.9795307877997846,
3.1138833858030335,
-0.004041854005859722
],
[
5.060558952869713,
1.5527137516670275,
1.8678290909675828
],
[
2.528938641821423,
0.7806104833779256,
3.7500397605485256
],
[
1.5520632462110728,
3.885981987490332,
-1.8862561882274755
... | [
[
5.5490026840294675,
0,
-0.9617268599068963
],
[
-1.4679759869355256,
4.666601804071865,
-2.8222411276144586
],
[
0,
0,
5.64775805
]
] | [
25,
25,
25,
25,
48,
48,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.750961 | 0 | 0.023411 | 71 | 71 | [
"Cd",
"Mn",
"O"
] |
mp-862940 | mp-862940 | Er2CuPt | # generated using pymatgen
data_Er2CuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88096578
_cell_length_b 4.88096578
_cell_length_c 4.88096578
_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_Er2CuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90272800
_cell_length_b 6.90272800
_cell_length_c 6.90272800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.227040360482528,
2.9889689032464237,
7.321448670000001
],
[
1.4090134534941758,
0.9963229677488075,
2.4404828899999993
],
[
2.818026906988352,
1.9926459354976158,
4.88096578
],
[
0,
0,
0
]
] | [
[
4.227040360482528,
0,
2.4404828900000006
],
[
1.409013453494176,
3.9852918709952316,
2.4404828900000006
],
[
0,
0,
4.88096578
]
] | [
68,
68,
29,
78
] | [
1,
1,
1
] | -0.798225 | 0 | 0.001791 | 225 | 225 | [
"Cu",
"Er",
"Pt"
] |
mp-1214813 | mp-1214813 | Ba2LuReO6 | # generated using pymatgen
data_Ba2LuReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92323551
_cell_length_b 5.92323551
_cell_length_c 5.92515694
_cell_angle_alpha 60.01223716
_cell_angle_beta 60.01223716
_cell_angle_gamma 60.00427230
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba2LuReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.25912401
_cell_length_b 5.92361800
_cell_length_c 5.92515694
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.25027439
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.7116590952587907,
1.2102191805030111,
2.9644586603044805
],
[
5.12914891734963,
3.626536625562267,
8.88174247674028
],
[
0,
0,
0
],
[
3.4204040063042105,
2.4183779030326393,
5.92310056852238
],
[
5.048454746032902,
3.5694822540739213,
5... | [
[
5.130304845824036,
0,
2.96052209852238
],
[
1.7105031667843844,
4.836755806065279,
2.96052209852238
],
[
0,
0,
5.92515694
]
] | [
56,
56,
71,
75,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.08334 | 0 | 0 | 12 | 12 | [
"Ba",
"Lu",
"O",
"Re"
] |
mp-16523 | mp-16523 | Al3Pd5 | # generated using pymatgen
data_Al3Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07488000
_cell_length_b 5.44614300
_cell_length_c 10.65003400
_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_Al3Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07488000
_cell_length_b 5.44614300
_cell_length_c 10.65003400
_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
],
[
-1.667400398162191e-16,
2.7230715,
5.325017
],
[
2.03744,
0.876159147411,
3.801124935008
],
[
2.0374399999999997,
4.569983852589,
6.848909064992
],
[
2.03744,
3.5992306474110003,
1.5238920649920003
],
[
2.03744,
1... | [
[
4.07488,
0,
2.4951443744547835e-16
],
[
-3.334800796324382e-16,
5.446143,
3.334800796324382e-16
],
[
0,
0,
10.650034
]
] | [
13,
13,
13,
13,
13,
13,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.851622 | 0 | 0.000254 | 55 | 55 | [
"Al",
"Pd"
] |
mp-1218170 | mp-1218170 | SrLaTlCuO5 | # generated using pymatgen
data_SrLaTlCuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80831400
_cell_length_b 3.80831400
_cell_length_c 8.94021800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrLaTlCuO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80831400
_cell_length_b 3.80831400
_cell_length_c 8.94021800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.9041569999999999,
1.904157,
7.006055477008
],
[
1.9041569999999999,
1.904157,
1.7604540872520003
],
[
0,
0,
4.440051987084
],
[
0,
0,
8.864154625256
],
[
0,
0,
6.53060574355
],
[
0,
0,
2.342891409516
],
[
-1.1659... | [
[
3.808314,
0,
2.3319197751240266e-16
],
[
-2.3319197751240266e-16,
3.808314,
2.3319197751240266e-16
],
[
0,
0,
8.940218
]
] | [
38,
57,
81,
29,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.290975 | 0 | 0.023577 | 99 | 99 | [
"Cu",
"La",
"O",
"Sr",
"Tl"
] |
mp-30838 | mp-30838 | ThPd | # generated using pymatgen
data_ThPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58962100
_cell_length_b 5.89789500
_cell_length_c 7.28961800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th... | # generated using pymatgen
data_ThPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58962100
_cell_length_b 5.89789500
_cell_length_c 7.28961800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th... | [
[
1.14740525,
0.8340272298450001,
1.303084824062
],
[
3.4422157499999995,
5.063867770155,
5.986533175938001
],
[
3.4422157499999995,
3.782974729845,
2.3417241759380003
],
[
1.1474052499999998,
2.114920270155,
4.9478938240620005
],
[
1.1474052499999... | [
[
4.589621,
0,
2.8103323334747373e-16
],
[
-3.6114191167285897e-16,
5.897895,
3.6114191167285897e-16
],
[
0,
0,
7.289618
]
] | [
90,
90,
90,
90,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.767126 | 0 | 0 | 62 | 62 | [
"Pd",
"Th"
] |
mp-755798 | mp-755798 | ZrPbO3 | # generated using pymatgen
data_ZrPbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88932500
_cell_length_b 5.92742000
_cell_length_c 8.35430900
_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_ZrPbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88932500
_cell_length_b 5.92742000
_cell_length_c 8.35430900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
4.1771545
],
[
2.9446625,
2.96371,
3.6178347351476227e-16
],
[
2.9446625,
2.96371,
4.1771545
],
[
0.040795354274999814,
3.10515009604,
2.08857725
],
[
2.903867145725,
0.14144009604,
2.08857725
],
[
... | [
[
5.889325,
0,
3.6061715051942433e-16
],
[
-3.629497965101002e-16,
5.92742,
3.629497965101002e-16
],
[
0,
0,
8.354309
]
] | [
40,
40,
40,
40,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.841214 | 2.6368 | 0.034587 | 62 | 62 | [
"O",
"Pb",
"Zr"
] |
mp-756519 | mp-756519 | Li(ReO3)4 | # generated using pymatgen
data_Li(ReO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49665943
_cell_length_b 6.49665943
_cell_length_c 6.49665943
_cell_angle_alpha 109.82835399
_cell_angle_beta 109.57622050
_cell_angle_gamma 109.01016818
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li(ReO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46859600
_cell_length_b 7.49197200
_cell_length_c 7.54432000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.5172347538513467,
2.6580176847444923,
4.336716882621502
],
[
-1.5385113101195975,
2.6580176847444923,
-1.0580977618214642
],
[
3.0344695077026933,
5.316035369488985,
-1.0715553797569966
],
[
1.5172347538513467,
2.6580176847444923,
1.088387167621502
]... | [
[
6.111492127941888,
0,
-2.2036895711140674
],
[
-3.077022620239195,
5.316035369488985,
-2.1161955236429284
],
[
0,
0,
6.49665943
]
] | [
3,
75,
75,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.124601 | 0 | 0.031778 | 71 | 71 | [
"Li",
"O",
"Re"
] |
mp-9544 | mp-9544 | Er2C3 | # generated using pymatgen
data_Er2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05209163
_cell_length_b 7.05209163
_cell_length_c 7.05209163
_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_Er2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14305400
_cell_length_b 8.14305400
_cell_length_c 8.14305400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
1.3271388571653169,
2.298671928799645,
4.4644747000876945
],
[
-1.6621939380297197,
2.8790043520622377,
-0.4645894456266335
],
[
0.6701101617288051,
5.758008704124475,
3.2891260951906873
],
[
1.3271388571653169,
3.4593367753248314,
0.9384288850876947
]... | [
[
6.648775752118879,
0,
-2.350697211042226
],
[
-3.32438787605944,
5.758008704124476,
-2.350697209478887
],
[
0,
0,
7.05209163
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.270531 | 0 | 0.057714 | 220 | 220 | [
"C",
"Er"
] |
mp-1218378 | mp-1218378 | Sr4BrN2Cl | # generated using pymatgen
data_Sr4BrN2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93821000
_cell_length_b 6.81993800
_cell_length_c 7.61064966
_cell_angle_alpha 72.61090836
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr4BrN2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81993800
_cell_length_b 3.93821000
_cell_length_c 7.61064966
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.38909164
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.969105,
1.7520854553921328,
1.839061236737578
],
[
-3.0841613780880117e-16,
5.03681776694362,
0.8250333829403882
],
[
1.9691049999999999,
4.756162586627603,
3.733387808163346
],
[
3.93821,
1.4714302750761163,
4.7474156619605345
],
[
1.969104999... | [
[
3.93821,
0,
2.411458135435049e-16
],
[
-3.9851525663582495e-16,
6.508248042019736,
-2.0382006150990764
],
[
0,
0,
7.61064966
]
] | [
38,
38,
38,
38,
35,
7,
7,
17
] | [
1,
1,
1
] | -1.586501 | 1.8938 | 0.004144 | 10 | 10 | [
"Br",
"Cl",
"N",
"Sr"
] |
mp-1216453 | mp-1216453 | V6SiGe | # generated using pymatgen
data_V6SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73438800
_cell_length_b 4.73438800
_cell_length_c 4.73438800
_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_V6SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73438800
_cell_length_b 4.73438800
_cell_length_c 4.73438800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.4494882775304097e-16,
2.367194,
3.575026332172
],
[
2.367194,
1.1593616678279999,
2.159392555310258e-16
],
[
3.575026332172,
0,
2.367194
],
[
-1.4494882775304097e-16,
2.367194,
1.159361667828
],
[
2.367194,
3.575026332172,
3.6385605548... | [
[
4.734388,
0,
2.8989765550608195e-16
],
[
-2.8989765550608195e-16,
4.734388,
2.8989765550608195e-16
],
[
0,
0,
4.734388
]
] | [
23,
23,
23,
23,
23,
23,
14,
32
] | [
1,
1,
1
] | -0.400299 | 0 | 0 | 200 | 200 | [
"Ge",
"Si",
"V"
] |
mp-635426 | mp-635426 | GdAu | # generated using pymatgen
data_GdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65089200
_cell_length_b 3.65089200
_cell_length_c 3.65089200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd... | # generated using pymatgen
data_GdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65089200
_cell_length_b 3.65089200
_cell_length_c 3.65089200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd... | [
[
0,
0,
0
],
[
1.8254459999999997,
1.825446,
1.8254460000000001
]
] | [
[
3.650892,
0,
2.235526600916339e-16
],
[
-2.235526600916339e-16,
3.650892,
2.235526600916339e-16
],
[
0,
0,
3.650892
]
] | [
64,
79
] | [
1,
1,
1
] | -0.828804 | 0 | 0 | 221 | 221 | [
"Au",
"Gd"
] |
mp-865753 | mp-865753 | YbErPd2 | # generated using pymatgen
data_YbErPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90367522
_cell_length_b 4.90367522
_cell_length_c 4.90367522
_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_YbErPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93484400
_cell_length_b 6.93484400
_cell_length_c 6.93484400
_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
],
[
2.831138208285497,
2.0019170255550067,
4.9036752199999984
],
[
4.246707312428246,
3.0028755383325105,
7.3555128299999994
],
[
1.415569104142748,
1.0009585127775023,
2.4518376099999992
]
] | [
[
4.246707312428247,
0,
2.4518376099999997
],
[
1.4155691041427474,
4.003834051110014,
2.45183761
],
[
0,
0,
4.903675219999999
]
] | [
70,
68,
46,
46
] | [
1,
1,
1
] | -0.897756 | 0 | 0 | 225 | 225 | [
"Yb",
"Er",
"Pd"
] |
mp-1208316 | mp-1208316 | TbGePd2 | # generated using pymatgen
data_TbGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63518500
_cell_length_b 7.11984200
_cell_length_c 7.46478200
_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_TbGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63518500
_cell_length_b 7.11984200
_cell_length_c 7.46478200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8251206932549996,
5.339881500000001,
3.94427883707
],
[
4.810064306745,
1.7799605,
3.5205031629300003
],
[
3.6427131932549996,
1.7799605,
7.25289416293
],
[
1.9924718067449996,
5.339881500000001,
0.21188783707000045
],
[
4.81667437875,
5.33... | [
[
5.635185,
0,
3.4505556364265885e-16
],
[
-4.359645857867445e-16,
7.119842,
4.359645857867445e-16
],
[
0,
0,
7.464782
]
] | [
65,
65,
65,
65,
32,
32,
32,
32,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.911338 | 0 | 0 | 62 | 62 | [
"Ge",
"Pd",
"Tb"
] |
mp-754286 | mp-754286 | Co3OF5 | # generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67268700
_cell_length_b 5.70857747
_cell_length_c 7.52107598
_cell_angle_alpha 71.89066929
_cell_angle_beta 71.55612191
_cell_angle_gamma 70.37802197
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67268700
_cell_length_b 5.70857747
_cell_length_c 7.52107598
_cell_angle_alpha 71.89066929
_cell_angle_beta 71.55612191
_cell_angle_gamma 70.37802197
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
3.76053799
],
[
2.408387026149241,
1.5879144059413863,
2.4526344563835067
],
[
2.2373435308563483,
1.6883436285987838,
6.23005178196066
],
[
4.573000132027899,
3.54588906319241,
4.860128098099769
],
[
4.40195663... | [
[
5.38130378212946,
0,
1.794699808995414
],
[
1.429039880754788,
5.234232691791194,
1.7744040910650145
],
[
0,
0,
7.52107598
]
] | [
27,
27,
27,
27,
27,
27,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.087652 | 0.6745 | 0.05217 | 2 | 2 | [
"Co",
"F",
"O"
] |
mp-1017567 | mp-1017567 | Hf2SN2 | # generated using pymatgen
data_Hf2SN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59001012
_cell_length_b 3.59001012
_cell_length_c 6.42489400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000224
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf2SN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59001012
_cell_length_b 3.59001012
_cell_length_c 6.42489400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
8.918754629454034e-17,
2.0726933325676127,
1.90472407524
],
[
1.7950049992254582,
1.0363466662838063,
4.520169924760001
],
[
0,
0,
0
],
[
8.918754629454034e-17,
2.0726933325676127,
4.0778352475420006
],
[
1.7950049992254582,
1.036346666283806... | [
[
3.590009998450916,
0,
1.0169670644584414e-15
],
[
-1.7950049992254578,
3.1090399988514186,
2.1982472011823029e-16
],
[
0,
0,
6.424894
]
] | [
72,
72,
16,
7,
7
] | [
1,
1,
1
] | -1.996268 | 1.0769 | 0 | 164 | 164 | [
"Hf",
"N",
"S"
] |
mp-616481 | mp-616481 | NbFeTe2 | # generated using pymatgen
data_NbFeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32666400
_cell_length_b 7.52804300
_cell_length_c 8.12422100
_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_NbFeTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32666400
_cell_length_b 7.52804300
_cell_length_c 8.12422100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1633319999999996,
3.7640215,
5.717737373369
],
[
-2.3047984409484096e-16,
3.7640215,
1.6556268733690003
],
[
-2.3047984409484096e-16,
3.7640215,
6.468594126631
],
[
3.1633319999999996,
3.7640215,
2.4064836266310006
],
[
0.8996389674719997,
... | [
[
6.326664,
0,
3.873964408440395e-16
],
[
-4.609596881896819e-16,
7.528043,
4.609596881896819e-16
],
[
0,
0,
8.124221
]
] | [
41,
41,
41,
41,
26,
26,
26,
26,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.536504 | 0 | 0.020328 | 53 | 53 | [
"Fe",
"Nb",
"Te"
] |
mp-8972 | mp-8972 | K2TaCuSe4 | # generated using pymatgen
data_K2TaCuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.03645240
_cell_length_b 12.55419607
_cell_length_c 7.48871514
_cell_angle_alpha 84.91470317
_cell_angle_beta 62.98391137
_cell_angle_gamma 32.10138546
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_K2TaCuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77350800
_cell_length_b 13.81991400
_cell_length_c 24.43558800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.609136304212869,
0,
5.600849103960496
],
[
1.0096648556139143,
7.671593361965379e-16,
8.280926778585723
],
[
6.628466013246854,
3.454978500628525,
3.331408557800405
],
[
4.609136302019026,
3.454978500628525,
11.877947136095408
],
[
0,
0,
... | [
[
5.618801159826782,
0,
1.327579814812995
],
[
2.809400575525706,
6.90995700125705,
0.6637899039430958
],
[
0,
0,
12.554196067733223
]
] | [
19,
19,
19,
19,
73,
73,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.188994 | 2.0545 | 0 | 70 | 70 | [
"Cu",
"K",
"Se",
"Ta"
] |
mp-1212407 | mp-1212407 | HfBi | # generated using pymatgen
data_HfBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76893677
_cell_length_b 5.76893677
_cell_length_c 14.35201100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.07879347
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84394200
_cell_length_b 10.87872399
_cell_length_c 14.35201100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.446598236967556e-16,
4.36130220677813,
10.76400825
],
[
1.9219709987435283,
1.0780597903909164,
3.5880027500000007
],
[
4.757794018987819e-16,
0.7548093856231542,
12.765295719872999
],
[
1.921970998743528,
4.684552611545892,
1.586715280127003
],
[
... | [
[
3.8439419974870552,
0,
1.0889001453532791e-15
],
[
-1.9219709987435274,
5.439361997169047,
3.5324549749319853e-16
],
[
0,
0,
14.352011
]
] | [
72,
72,
72,
72,
72,
72,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.173121 | 0 | 0 | 63 | 63 | [
"Bi",
"Hf"
] |
mp-9586 | mp-9586 | NbSnS2 | # generated using pymatgen
data_NbSnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35743028
_cell_length_b 3.35743028
_cell_length_c 17.58302900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000561
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbSnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35743028
_cell_length_b 3.35743028
_cell_length_c 17.58302900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-7.903836842536332e-16,
1.9384133307327274,
4.395757250000001
],
[
1.6787149976531461,
0.9692066653663636,
13.18727175
],
[
0,
0,
0
],
[
0,
0,
8.7915145
],
[
0,
0,
11.623683313146
],
[
0,
0,
2.832168813146001
],
[
... | [
[
3.3574299953062927,
0,
9.510825117268938e-16
],
[
-1.678714997653147,
2.9076199960990907,
2.0558331228812012e-16
],
[
0,
0,
17.583029
]
] | [
41,
41,
50,
50,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.108898 | 0 | 0 | 194 | 194 | [
"Nb",
"Sn",
"S"
] |
mp-1223512 | mp-1223512 | KMg3AlSi3(O5F)2 | # generated using pymatgen
data_KMg3AlSi3(O5F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36457500
_cell_length_b 5.36400826
_cell_length_c 10.36830850
_cell_angle_alpha 85.27290350
_cell_angle_beta 99.92957531
_cell_angle_gamma 119.96465557
_symmetry_Int_Tables_number 1
_chemical_formula_st... | # generated using pymatgen
data_KMg3AlSi3(O5F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36457500
_cell_length_b 5.36400826
_cell_length_c 10.36830850
_cell_angle_alpha 85.27290350
_cell_angle_beta 99.92957531
_cell_angle_gamma 119.96465557
_symmetry_Int_Tables_number 1
_chemical_formula_st... | [
[
1.337930805371501,
2.3446568900799707,
10.509104828838675
],
[
5.267665124210518,
3.0691030992680552,
6.151372821172023
],
[
2.655239046412571,
1.499466583710201,
5.685310690063973
],
[
0.013727298785895306,
0.019026175550731397,
5.238668119414949
],
... | [
[
5.345762718665594,
0,
0.44204702133738644
],
[
2.612072396654169,
4.593475507178176,
0.925054317441172
],
[
0,
0,
10.3683085
]
] | [
19,
12,
12,
12,
13,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -3.329463 | 0 | 0 | 1 | 1 | [
"Al",
"F",
"K",
"Mg",
"O",
"Si"
] |
mp-777547 | mp-777547 | Li2VPHO5 | # generated using pymatgen
data_Li2VPHO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39541700
_cell_length_b 5.59800283
_cell_length_c 7.72747880
_cell_angle_alpha 108.39463079
_cell_angle_beta 108.84468729
_cell_angle_gamma 94.12203239
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2VPHO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39541700
_cell_length_b 5.59800283
_cell_length_c 7.72747880
_cell_angle_alpha 108.39463079
_cell_angle_beta 108.84468729
_cell_angle_gamma 94.12203239
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.244795130528222,
0.6795480844898251,
5.390007432076887
],
[
3.6147861342593606,
2.2191927786131984,
4.0534523268917155
],
[
0.46333731125861455,
2.9923452985061645,
0.16477917133326567
],
[
1.8333283149897535,
4.531989992629538,
-1.1717759338519058
]... | [
[
5.106209830353422,
0,
-1.742740879273529
],
[
-1.028086384835447,
5.2115380771193625,
-1.7665064225014897
],
[
0,
0,
7.7274788
]
] | [
3,
3,
3,
3,
23,
23,
15,
15,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.373816 | 2.6784 | 0.078847 | 2 | 2 | [
"H",
"Li",
"O",
"P",
"V"
] |
mp-1521910 | mp-1521910 | SrEuNbVO6 | # generated using pymatgen
data_SrEuNbVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67592072
_cell_length_b 5.67592072
_cell_length_c 5.67592072
_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_SrEuNbVO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02696406
_cell_length_b 8.02696406
_cell_length_c 8.02696406
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.9154915333864615,
3.475777396122627,
8.51388108
],
[
1.6384971777954869,
1.1585924653742081,
2.8379603599999994
],
[
0,
0,
0
],
[
3.2769943555909746,
2.3171849307484176,
5.675920720000001
],
[
2.4567883927922445,
3.4771313272776636,
4.2... | [
[
4.915491533386462,
0,
2.8379603600000007
],
[
1.6384971777954862,
4.634369861496837,
2.8379603600000003
],
[
0,
0,
5.67592072
]
] | [
38,
63,
41,
23,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.093694 | 0 | 0.010711 | 216 | 216 | [
"Eu",
"Nb",
"O",
"Sr",
"V"
] |
mp-6528 | mp-6528 | Cs2NaAlF6 | # generated using pymatgen
data_Cs2NaAlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.75842515
_cell_length_b 10.75842515
_cell_length_c 10.75842512
_cell_angle_alpha 33.92177672
_cell_angle_beta 33.92177672
_cell_angle_gamma 33.92177364
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Cs2NaAlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27687027
_cell_length_b 6.27687027
_cell_length_c 30.38907861
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.9151992885306492,
1.1743720803935063,
4.4787625104649225
],
[
6.811354416477139,
4.176622508309658,
9.941825308303926
],
[
5.481497444263592,
3.361173740948005,
3.5438096529742613
],
[
3.245056260744197,
1.9898208477551589,
10.876778165794583
],
[
... | [
[
6.0038525056336765,
0,
1.8310813493844234
],
[
2.722701199374112,
5.3509945887031645,
1.8310813493844234
],
[
0,
0,
10.75842512
]
] | [
55,
55,
55,
55,
11,
11,
13,
13,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.413595 | 6.7438 | 0 | 166 | 166 | [
"Al",
"Cs",
"F",
"Na"
] |
mp-14447 | mp-14447 | Ba2SiSe4 | # generated using pymatgen
data_Ba2SiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12572800
_cell_length_b 7.07032900
_cell_length_c 9.30405178
_cell_angle_alpha 71.59136806
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba2SiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07032900
_cell_length_b 7.12572800
_cell_length_c 9.30405178
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.40863194
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.819635525825361,
5.344296,
7.021765689677209
],
[
1.8888937556749028,
1.781432,
0.04953284656866615
],
[
5.26393471160984,
5.344296,
2.487134605396197
],
[
1.4445945698904223,
1.781432,
4.584163930849678
],
[
1.3761004859263044,
5.344296,
... | [
[
6.708529281500263,
0,
-2.2327532437541247
],
[
-4.3632499933973352e-16,
7.125728,
4.3632499933973352e-16
],
[
0,
0,
9.30405178
]
] | [
56,
56,
56,
56,
14,
14,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.724804 | 2.2784 | 0 | 11 | 11 | [
"Ba",
"Se",
"Si"
] |
mp-761288 | mp-761288 | MnBO3 | # generated using pymatgen
data_MnBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66533687
_cell_length_b 5.66534183
_cell_length_c 5.66533696
_cell_angle_alpha 48.97987158
_cell_angle_beta 48.97983222
_cell_angle_gamma 48.97986325
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MnBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69694439
_cell_length_b 4.69694439
_cell_length_c 14.92249099
_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
],
[
2.984058495412211,
1.962240204428739,
4.779705089114338
],
[
1.4920173114721238,
0.9811122532535519,
2.3898787484324924
],
[
4.4760996793522985,
2.9433681556039266,
7.1695314297961845
],
[
4.504295348624336,
0.9811554225380495,
... | [
[
4.274381752380491,
0,
1.9470364495968369
],
[
1.693735238443931,
3.924480408857478,
1.9470367686318364
],
[
0,
0,
5.66533696
]
] | [
25,
25,
5,
5,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.384671 | 0 | 0.041916 | 167 | 167 | [
"B",
"Mn",
"O"
] |
mp-1077033 | mp-1077033 | YbSe2 | # generated using pymatgen
data_YbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99300600
_cell_length_b 3.99300600
_cell_length_c 8.82319900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99300600
_cell_length_b 3.99300600
_cell_length_c 8.82319900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
-1.222505504219044e-16,
1.996503,
6.276223791068
],
[
1.996503,
0,
2.5469752089320004
],
[
0,
0,
0
],
[
1.9965029999999997,
1.996503,
2.445011008438088e-16
],
[
-1.222505504219044e-16,
1.996503,
3.2517105826590003
],
[
1.996503,
... | [
[
3.993006,
0,
2.445011008438088e-16
],
[
-2.445011008438088e-16,
3.993006,
2.445011008438088e-16
],
[
0,
0,
8.823199
]
] | [
70,
70,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.521368 | 0 | 0.026479 | 129 | 129 | [
"Se",
"Yb"
] |
mp-976330 | mp-976330 | LiZr2Ir | # generated using pymatgen
data_LiZr2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67905992
_cell_length_b 4.67905992
_cell_length_c 4.67905992
_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_LiZr2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61719000
_cell_length_b 6.61719000
_cell_length_c 6.61719000
_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
],
[
4.052184756549584,
2.865327319976969,
7.0185898799999995
],
[
1.3507282521831945,
0.9551091066589888,
2.3395299599999992
],
[
2.7014565043663894,
1.9102182133179795,
4.67905992
]
] | [
[
4.052184756549583,
0,
2.3395299599999997
],
[
1.3507282521831956,
3.820436426635959,
2.3395299599999997
],
[
0,
0,
4.67905992
]
] | [
3,
40,
40,
77
] | [
1,
1,
1
] | -0.474546 | 0 | 0.027366 | 225 | 225 | [
"Li",
"Zr",
"Ir"
] |
mp-27775 | mp-27775 | U(BiO3)2 | # generated using pymatgen
data_U(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92658221
_cell_length_b 3.92658221
_cell_length_c 9.55756400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000347
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_U(BiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92658221
_cell_length_b 3.92658221
_cell_length_c 9.55756400
_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,
4.778782
],
[
1.9632910020272814,
1.1335066677864558,
1.5278243932200004
],
[
-8.114465397410995e-16,
2.267013335572912,
8.02973960678
],
[
0,
0,
2.7726971042199993
],
[
0,
0,
6.784866895779999
],
[
1.9632910020272814,
1... | [
[
3.926582004054563,
0,
1.1123101539387842e-15
],
[
-1.9632910020272827,
3.4005200033593677,
2.4043381675327205e-16
],
[
0,
0,
9.557564
]
] | [
92,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.552848 | 1.4173 | 0 | 164 | 164 | [
"Bi",
"O",
"U"
] |
mp-1220488 | mp-1220488 | Nb6BiTe8 | # generated using pymatgen
data_Nb6BiTe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.81492407
_cell_length_b 10.81492407
_cell_length_c 3.62747900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000040
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Nb6BiTe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.81492407
_cell_length_b 10.81492407
_cell_length_c 3.62747900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.7217591608430016,
3.6037741467845197,
7.62676018379158
],
[
2.7217591608430007,
0.9591344881530234,
4.715036528114274
],
[
2.721759160843002,
4.803080945932095,
3.8805732360949854
],
[
0.9057198391570022,
5.7622248000840655,
-2.2192980834045732
],
... | [
[
3.627479,
0,
2.221190273162121e-16
],
[
3.585837040216384e-15,
9.365998946868586,
-5.407461969612995
],
[
0,
0,
10.81492407
]
] | [
41,
41,
41,
41,
41,
41,
83,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.584236 | 0 | 0.071882 | 147 | 147 | [
"Bi",
"Nb",
"Te"
] |
mp-1094425 | mp-1094425 | Mg5Zn | # generated using pymatgen
data_Mg5Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19925421
_cell_length_b 6.19925421
_cell_length_c 6.19925327
_cell_angle_alpha 50.18567208
_cell_angle_beta 50.18567208
_cell_angle_gamma 50.18566985
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mg5Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25803591
_cell_length_b 5.25803591
_cell_length_c 16.21529882
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6290719635092727,
1.4836806808934764,
0.7546513905331218
],
[
5.513578767209265,
3.650973274483116,
6.823698586322677
],
[
5.009053909830428,
4.384010521802075,
3.7050678455459596
],
[
2.8412563523811034,
2.9003298409085994,
2.229859618039542
],
[
... | [
[
4.7617923932043436,
0,
2.2298596180395407
],
[
1.85879491625823,
4.384010521802075,
2.2298596180395407
],
[
0,
0,
6.19925327
]
] | [
12,
12,
12,
12,
12,
30
] | [
1,
1,
1
] | 0.001715 | 0 | 0.055489 | 155 | 155 | [
"Mg",
"Zn"
] |
mp-1183232 | mp-1183232 | AlNi3 | # generated using pymatgen
data_AlNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05937588
_cell_length_b 5.05937588
_cell_length_c 4.06015400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999838
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05937588
_cell_length_b 5.05937588
_cell_length_c 4.06015400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0150385000000015,
2.921032073932994,
-8.259023703937006e-8
],
[
3.0451155,
1.460516036966497,
2.529687898704882
],
[
3.045115500000001,
3.6580318344428795,
-1.2765211129594545
],
[
3.0451155,
1.447032552913222,
-4.091388227380772e-8
],
[
3.0451... | [
[
4.060154,
0,
2.486127300072661e-16
],
[
1.6775057950232293e-15,
4.38154811089949,
-2.5296880638853554
],
[
0,
0,
5.05937588
]
] | [
13,
13,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.421434 | 0 | 0.012662 | 194 | 194 | [
"Al",
"Ni"
] |
mp-22168 | mp-22168 | Mn(InS2)2 | # generated using pymatgen
data_Mn(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63784077
_cell_length_b 7.63784077
_cell_length_c 7.63784077
_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_Mn(InS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.80153800
_cell_length_b 10.80153800
_cell_length_c 10.80153800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.409709424586998,
3.1181354371876955,
7.637840770000001
],
[
2.2048547122934994,
1.559067718593849,
3.8189203850000006
],
[
4.409709424586996,
5.456737015078465,
11.456761155
],
[
7.716991493027244,
5.456737015078465,
9.547300962500001
],
[
6.61... | [
[
6.614564136880497,
0,
3.8189203850000006
],
[
2.204854712293497,
6.236270874375388,
3.818920385000002
],
[
0,
0,
7.637840769999999
]
] | [
25,
25,
49,
49,
49,
49,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.855461 | 0 | 0 | 227 | 227 | [
"In",
"Mn",
"S"
] |
mp-980938 | mp-980938 | Tb3Al2 | # generated using pymatgen
data_Tb3Al2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28120800
_cell_length_b 8.28120800
_cell_length_c 7.60762000
_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_Tb3Al2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28120800
_cell_length_b 8.28120800
_cell_length_c 7.60762000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.60762,
5.813673014656,
5.8136730146560005
],
[
-1.5109294107928204e-16,
2.467534985344,
2.4675349853440003
],
[
3.8038099999999995,
6.608138985344,
1.6730690146560003
],
[
3.80381,
1.6730690146559999,
6.608138985344
],
[
1.901905,
6.7927439... | [
[
7.60762,
0,
4.658323741064694e-16
],
[
-5.070777435136727e-16,
8.281208,
5.070777435136727e-16
],
[
0,
0,
8.281208
]
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.314474 | 0 | 0.021314 | 136 | 136 | [
"Al",
"Tb"
] |
mp-1802 | mp-1802 | NbS2 | # generated using pymatgen
data_NbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95318289
_cell_length_b 6.95318289
_cell_length_c 6.95318306
_cell_angle_alpha 28.13664149
_cell_angle_beta 28.13664149
_cell_angle_gamma 28.13664432
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb... | # generated using pymatgen
data_NbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38034185
_cell_length_b 3.38034185
_cell_length_c 20.02100511
_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
],
[
3.583627965349244,
2.155665550175283,
6.559067215823788
],
[
1.2318465308805413,
0.7409946443654702,
2.0374944707204925
]
] | [
[
3.278953603762319,
0,
0.8216893132721398
],
[
1.536520892467466,
2.896660194540754,
0.8216893132721398
],
[
0,
0,
6.95318306
]
] | [
41,
16,
16
] | [
1,
1,
1
] | -1.309982 | 0 | 0.039191 | 166 | 166 | [
"Nb",
"S"
] |
mp-22440 | mp-22440 | LuSiIr | # generated using pymatgen
data_LuSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17505100
_cell_length_b 6.71123700
_cell_length_c 7.42335900
_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_LuSiIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17505100
_cell_length_b 6.71123700
_cell_length_c 7.42335900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.13128825,
3.3943222037789997,
6.031991399271
],
[
1.0437627499999995,
6.672533296221,
2.320311899271
],
[
3.13128825,
0.038703703779,
5.103047100729
],
[
1.0437627499999997,
3.3169147962209995,
1.3913676007290001
],
[
1.0437627499999997,
4.... | [
[
4.175051,
0,
2.556481421713478e-16
],
[
-4.1094474551846425e-16,
6.711237,
4.1094474551846425e-16
],
[
0,
0,
7.423359
]
] | [
71,
71,
71,
71,
14,
14,
14,
14,
77,
77,
77,
77
] | [
1,
1,
1
] | -1.118638 | 0 | 0 | 62 | 62 | [
"Lu",
"Si",
"Ir"
] |
mp-1188992 | mp-1188992 | Sm5Ge3 | # generated using pymatgen
data_Sm5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74665600
_cell_length_b 8.74665661
_cell_length_c 6.60935900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999769
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74665631
_cell_length_b 8.74665631
_cell_length_c 6.60935900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
9.666914508232147e-16,
2.524942156827834,
4.373328101534973
],
[
6.609359000000002,
5.049884313655668,
-4.06930054448966e-7
],
[
3.304679500000002,
5.049884313655668,
-4.069300548930552e-7
],
[
3.304679500000001,
2.524942156827834,
4.373328101534973
],... | [
[
6.609359,
0,
4.047065171882876e-16
],
[
2.9000743524696437e-15,
7.574826470483502,
-4.373328915395081
],
[
0,
0,
8.74665661
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.740271 | 0 | 0 | 193 | 193 | [
"Ge",
"Sm"
] |
mp-569302 | mp-569302 | Gd(SiRu)2 | # generated using pymatgen
data_Gd(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66257321
_cell_length_b 5.66257321
_cell_length_c 5.66257321
_cell_angle_alpha 136.50480672
_cell_angle_beta 136.50480672
_cell_angle_gamma 63.20085421
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Gd(SiRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19617600
_cell_length_b 4.19617600
_cell_length_c 9.64588800
_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
],
[
1.2037925479765763,
1.4133615132948167,
3.0176976274830847
],
[
2.0735099849561243,
2.4344885795276796,
-0.4646458987849611
],
[
0.5092201117619428,
2.885887569616872,
1.2765258643885093
],
[
2.7680824211707575,
0.961962523205623... | [
[
3.897513575875166,
0,
-1.5547607407298334
],
[
-0.620211042942465,
3.8478500928224966,
-1.5547607405720425
],
[
0,
0,
5.662573209999999
]
] | [
64,
14,
14,
44,
44
] | [
1,
1,
1
] | -0.876944 | 0 | 0 | 139 | 139 | [
"Gd",
"Ru",
"Si"
] |
mp-1226540 | mp-1226540 | CeUB8 | # generated using pymatgen
data_CeUB8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10838723
_cell_length_b 7.10838723
_cell_length_c 4.01070400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.70013061
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CeUB8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.99117000
_cell_length_b 10.11400999
_cell_length_c 4.01070400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.010704,
5.768167731763989,
5.698110284390395
],
[
4.010704,
1.339688798899444,
1.3234175699944568
],
[
4.010704,
2.2121710801818493,
4.869017824181003
],
[
-2.997742758282269e-16,
4.895685450481584,
2.1525100302038482
],
[
0.8057103265600002,
... | [
[
4.010704,
0,
2.455847907963743e-16
],
[
-4.352306874537792e-16,
7.107856530663433,
-0.08685937561514945
],
[
0,
0,
7.10838723
]
] | [
58,
58,
92,
92,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.557245 | 0 | 0.010638 | 65 | 65 | [
"B",
"Ce",
"U"
] |
mp-865011 | mp-865011 | Mn2NbAl | # generated using pymatgen
data_Mn2NbAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25531063
_cell_length_b 4.25531063
_cell_length_c 4.25531063
_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_Mn2NbAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01791801
_cell_length_b 6.01791801
_cell_length_c 6.01791801
_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
],
[
2.4567949104970253,
1.7372267645367834,
4.255310630000001
],
[
1.228402368857988,
0.8686116450451017,
2.127655315000001
],
[
3.685216933792915,
2.605831460688725,
6.3829659450000005
]
] | [
[
3.685207106573964,
0,
2.1276553150000006
],
[
1.228402368857988,
3.4744465801804068,
2.127655315
],
[
0,
0,
4.255310629999999
]
] | [
25,
25,
41,
13
] | [
1,
1,
1
] | -0.256541 | 0 | 0 | 225 | 225 | [
"Mn",
"Nb",
"Al"
] |
mp-1187606 | mp-1187606 | TmLuCu2 | # generated using pymatgen
data_TmLuCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80984922
_cell_length_b 4.80984922
_cell_length_c 4.80984922
_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_TmLuCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80215400
_cell_length_b 6.80215400
_cell_length_c 6.80215400
_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
],
[
2.7769677419285124,
1.9636127214539465,
4.80984922
],
[
1.3884838709642564,
0.9818063607269739,
2.4049246100000006
],
[
4.1654516128927686,
2.9454190821809187,
7.214773830000001
]
] | [
[
4.165451612892768,
0,
2.4049246100000006
],
[
1.388483870964256,
3.9272254429078903,
2.4049246100000006
],
[
0,
0,
4.80984922
]
] | [
69,
71,
29,
29
] | [
1,
1,
1
] | -0.296939 | 0 | 0 | 225 | 225 | [
"Cu",
"Lu",
"Tm"
] |
mp-754228 | mp-754228 | Li4Ni3SbO8 | # generated using pymatgen
data_Li4Ni3SbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98462998
_cell_length_b 5.98462998
_cell_length_c 5.98463033
_cell_angle_alpha 59.97152309
_cell_angle_beta 59.97152309
_cell_angle_gamma 59.97152488
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li4Ni3SbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98205401
_cell_length_b 5.98205401
_cell_length_c 14.66244406
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.4547311115220203,
2.4423384014491756,
5.982054920323556
],
[
0.8640542480735411,
2.4423384014491756,
4.487185042661777
],
[
4.318785359595561,
4.884676802898352,
7.476924797985334
],
[
0,
0,
2.992315165
],
[
4.318785359595561,
4.88467680289... | [
[
5.181353726896958,
0,
2.989739755323556
],
[
1.7281084961470825,
4.884676802898352,
2.989739755323556
],
[
0,
0,
5.98463033
]
] | [
3,
3,
3,
3,
28,
28,
28,
51,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.78598 | 0 | 0.024267 | 166 | 166 | [
"Li",
"Ni",
"O",
"Sb"
] |
mp-850979 | mp-850979 | V3(O2F)2 | # generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72063024
_cell_length_b 4.72063024
_cell_length_c 9.14123090
_cell_angle_alpha 89.91690612
_cell_angle_beta 89.91690612
_cell_angle_gamma 85.75588480
_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 6.91860201
_cell_length_b 6.42420001
_cell_length_c 9.14123090
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.11339158
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.053579757581083,
4.692461086227557,
3.0002435633310047
],
[
0,
0,
0
],
[
0.016391216158098947,
0.01521993273430337,
6.1546796312330265
],
[
2.758479947333961,
2.5613645041588073,
1.520478845886288
],
[
2.5349854868695907,
2.3538405094809303... | [
[
4.72062527564621,
0,
0.006846147282014979
],
[
0.34934569809297195,
4.707681018961861,
0.006846147282014979
],
[
0,
0,
9.1412309
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.706094 | 1.0194 | 0.022687 | 12 | 12 | [
"F",
"O",
"V"
] |
mp-998743 | mp-998743 | TlGeCl3 | # generated using pymatgen
data_TlGeCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19568800
_cell_length_b 5.74354500
_cell_length_c 8.34712334
_cell_angle_alpha 70.25346803
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlGeCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74354500
_cell_length_b 7.19568800
_cell_length_c 8.34712334
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.74653197
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.562965589645245,
1.798922,
1.3197430472412857
],
[
1.8428386732059836,
5.3967659999999995,
5.086867618550044
],
[
5.259133981591549,
1.798922,
5.414384450213438
],
[
0.1466702812596792,
5.3967659999999995,
0.9922262155778916
],
[
4.540059304351... | [
[
5.405804262851229,
0,
-1.9405126742086707
],
[
-4.4060881384315096e-16,
7.195688,
4.4060881384315096e-16
],
[
0,
0,
8.34712334
]
] | [
81,
81,
32,
32,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.28583 | 3.4586 | 0 | 11 | 11 | [
"Cl",
"Ge",
"Tl"
] |
mp-1214615 | mp-1214615 | Ba2Sm2Ti2Cu2O11 | # generated using pymatgen
data_Ba2Sm2Ti2Cu2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92194300
_cell_length_b 3.92194300
_cell_length_c 16.12893100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Ba2Sm2Ti2Cu2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92194300
_cell_length_b 3.92194300
_cell_length_c 16.12893100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
1.9609714999999999,
1.9609715,
4.289134362968
],
[
1.9609714999999999,
1.9609715,
11.839796637032
],
[
1.9609714999999999,
1.9609715,
8.0644655
],
[
1.9609714999999999,
1.9609715,
2.401497470694184e-16
],
[
0,
0,
1.9887778369550002
],
... | [
[
3.921943,
0,
2.401497470694184e-16
],
[
-2.401497470694184e-16,
3.921943,
2.401497470694184e-16
],
[
0,
0,
16.128931
]
] | [
56,
56,
62,
62,
22,
22,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.026395 | 0 | 0.034169 | 123 | 123 | [
"Ba",
"Cu",
"O",
"Sm",
"Ti"
] |
mp-1113449 | mp-1113449 | Rb2TlAuBr6 | # generated using pymatgen
data_Rb2TlAuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96291614
_cell_length_b 7.96291614
_cell_length_c 7.96291614
_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_Rb2TlAuBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.26126400
_cell_length_b 11.26126400
_cell_length_c 11.26126400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.298695888481708,
1.6254234506310528,
3.9814580700000004
],
[
6.8960876654451235,
4.876270351893154,
11.944374210000001
],
[
4.597391776963416,
3.2508469012621033,
7.962916140000001
],
[
0,
0,
0
],
[
3.4138208483348467,
4.924668960559146,
... | [
[
6.8960876654451235,
0,
3.981458070000001
],
[
2.2986958884817077,
6.501693802524205,
3.9814580700000004
],
[
0,
0,
7.96291614
]
] | [
37,
37,
81,
79,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.257566 | 0 | 0.049866 | 225 | 225 | [
"Au",
"Br",
"Rb",
"Tl"
] |
mp-1188606 | mp-1188606 | La5Pb3S | # generated using pymatgen
data_La5Pb3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.68669976
_cell_length_b 9.68669976
_cell_length_c 7.14751900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999835
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La5Pb3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.68669976
_cell_length_b 9.68669976
_cell_length_c 7.14751900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7868797500000007,
2.012562600189486,
8.524746162381197
],
[
1.7868797500000024,
6.3763656102815975,
3.6813961567126956
],
[
1.786879750000003,
8.388928210471084,
-2.5194430422614658
],
[
5.360639250000003,
6.376365610281597,
6.005303236035016
],
[
... | [
[
7.147519,
0,
4.3765931325974456e-16
],
[
3.211758796415486e-15,
8.388928210471084,
-4.843350121583786
],
[
0,
0,
9.68669976
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
82,
82,
82,
82,
82,
82,
16,
16
] | [
1,
1,
1
] | -1.055794 | 0 | 0 | 193 | 193 | [
"La",
"Pb",
"S"
] |
mp-1187430 | mp-1187430 | Ti2IrRu | # generated using pymatgen
data_Ti2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38546353
_cell_length_b 4.38546353
_cell_length_c 4.38546353
_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_Ti2IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20198200
_cell_length_b 6.20198200
_cell_length_c 6.20198200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7979228243501795,
2.685536983521177,
6.578195294999999
],
[
1.265974274783393,
0.8951789945070587,
2.1927317649999987
],
[
2.5319485495667866,
1.7903579890141172,
4.385463529999998
],
[
0,
0,
0
]
] | [
[
3.79792282435018,
0,
2.1927317649999996
],
[
1.2659742747833926,
3.5807159780282367,
2.1927317649999996
],
[
0,
0,
4.38546353
]
] | [
22,
22,
77,
44
] | [
1,
1,
1
] | -0.794055 | 0 | 0.016314 | 225 | 225 | [
"Ir",
"Ru",
"Ti"
] |
mp-568572 | mp-568572 | WSe6ICl6 | # generated using pymatgen
data_WSe6ICl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90495800
_cell_length_b 7.81549839
_cell_length_c 8.42619154
_cell_angle_alpha 92.66872345
_cell_angle_beta 97.22040527
_cell_angle_gamma 96.92512084
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_WSe6ICl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90495800
_cell_length_b 7.81549839
_cell_length_c 8.42619154
_cell_angle_alpha 92.66872345
_cell_angle_beta 97.22040527
_cell_angle_gamma 96.92512084
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9271177539763578,
3.8716160748825326,
3.597216194889178
],
[
5.497356216035737,
7.596807629813008,
5.034257331820557
],
[
5.962786810942316,
5.8499034838974096,
-0.13822352809920052
],
[
5.617006663329137,
1.6101973823114955,
0.1837197854106212
],
... | [
[
6.850201699128826,
0,
-0.8678603937365408
],
[
-0.9959661911761107,
7.743232149765065,
-0.36389875648510306
],
[
0,
0,
8.42619154
]
] | [
74,
34,
34,
34,
34,
34,
34,
53,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.693818 | 0 | 0.015818 | 2 | 2 | [
"Cl",
"I",
"Se",
"W"
] |
mp-865103 | mp-865103 | DyGa3 | # generated using pymatgen
data_DyGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26933889
_cell_length_b 6.26933889
_cell_length_c 4.58108100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000939
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26933889
_cell_length_b 6.26933889
_cell_length_c 4.58108100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1452702500000014,
3.619604153295946,
5.932039830038623e-7
],
[
3.435810750000001,
1.8098020766479737,
3.134669741601992
],
[
3.4358107500000017,
4.621972082457809,
-1.736157857320886
],
[
3.4358107500000004,
1.61486286556599,
-0.000002870015344281309
... | [
[
4.581081,
0,
2.805103091642378e-16
],
[
2.0786854745722263e-15,
5.429406229943918,
-3.1346685551940254
],
[
0,
0,
6.26933889
]
] | [
66,
66,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.531192 | 0 | 0.006295 | 194 | 194 | [
"Dy",
"Ga"
] |
mp-1219887 | mp-1219887 | Pr(AlFe)6 | # generated using pymatgen
data_Pr(AlFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63701225
_cell_length_b 6.63701225
_cell_length_c 6.63701225
_cell_angle_alpha 135.55124889
_cell_angle_beta 98.78493307
_cell_angle_gamma 97.66593294
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pr(AlFe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02069600
_cell_length_b 8.63971800
_cell_length_c 8.73771200
_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
],
[
3.116482108685393,
4.002944651819381,
5.646595613685227
],
[
3.8288704831020355,
2.1406115876205254,
3.903061886962606
],
[
6.166177405493631,
4.060159591077285,
4.81963624763237
],
[
5.426882449173685,
2.083396648362622,
6.6... | [
[
4.647707262879889,
0,
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],
[
2.2976453289075387,
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],
[
0,
0,
6.637012249941792
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] | [
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13,
13,
13,
13,
13,
13,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.334476 | 0 | 0 | 71 | 71 | [
"Al",
"Fe",
"Pr"
] |
mp-1206734 | mp-1206734 | LiInPt | # generated using pymatgen
data_LiInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43983484
_cell_length_b 4.43983484
_cell_length_c 2.92060200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001248
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43983484
_cell_length_b 4.43983484
_cell_length_c 2.92060200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.920602000000001,
2.563339517674116,
5.583391901331533e-7
],
[
1.4603010000000005,
1.2816697588370578,
2.219917699169595
],
[
0,
0,
0
]
] | [
[
2.920602,
0,
1.7883529454416792e-16
],
[
1.4720882163134437e-15,
3.845009276511174,
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],
[
0,
0,
4.43983484
]
] | [
3,
49,
78
] | [
1,
1,
1
] | -0.510701 | 0 | 0.032497 | 187 | 187 | [
"In",
"Li",
"Pt"
] |
mp-1215775 | mp-1215775 | Zn3InCuS5 | # generated using pymatgen
data_Zn3InCuS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36507502
_cell_length_b 6.71898455
_cell_length_c 10.26313057
_cell_angle_alpha 70.91654512
_cell_angle_beta 89.99477802
_cell_angle_gamma 90.00623433
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zn3InCuS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36507502
_cell_length_b 6.71898455
_cell_length_c 10.26313057
_cell_angle_alpha 109.08345488
_cell_angle_beta 90.00522198
_cell_angle_gamma 90.00623433
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.225057545032117,
0.833745168898376,
5.855537802434544
],
[
3.18106951740692,
3.401075032681355,
2.9383355983657067
],
[
3.1461957748242892,
5.921581975034242,
0.023385380915159633
],
[
0.012202369538309388,
4.2131422176141315,
8.778724588570897
],
... | [
[
6.365074993563821,
0,
0.0005801176751481411
],
[
0.0009313023066882408,
6.3497316829523545,
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],
[
0,
0,
10.26313057
]
] | [
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30,
49,
49,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.917764 | 1.609 | 0.012155 | 1 | 1 | [
"Cu",
"In",
"S",
"Zn"
] |
mp-1102937 | mp-1102937 | BrNO | # generated using pymatgen
data_BrNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26161900
_cell_length_b 6.49286800
_cell_length_c 7.95445650
_cell_angle_alpha 55.46090296
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Br... | # generated using pymatgen
data_BrNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49286800
_cell_length_b 6.26161900
_cell_length_c 7.95445650
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.53909704
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
3.941814392879999,
4.544359708057321,
4.86808324125741
],
[
0.8110048928799994,
4.777429291141283,
2.5796916497957887
],
[
2.3198046071199996,
1.6701662914084154,
0.09710001944472328
],
[
5.45061410712,
1.437096708324452,
2.3854916109063433
],
[
... | [
[
6.261619,
0,
3.834135832915125e-16
],
[
-3.80529968673186e-16,
6.214525999465736,
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],
[
0,
0,
6.845875013060393
]
] | [
35,
35,
35,
35,
7,
7,
7,
7,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.299685 | 1.3158 | 0.043455 | 14 | 14 | [
"Br",
"N",
"O"
] |
mp-12569 | mp-12569 | PrB4 | # generated using pymatgen
data_PrB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27020900
_cell_length_b 7.27020900
_cell_length_c 4.14410600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | # generated using pymatgen
data_PrB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27020900
_cell_length_b 7.27020900
_cell_length_c 4.14410600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | [
[
4.144106,
1.3295176602480003,
4.964622160248001
],
[
4.144106,
4.964622160248,
5.940691339752002
],
[
4.144106,
2.3055868397520007,
1.3295176602480006
],
[
4.144106,
5.940691339752001,
2.305586839752001
],
[
2.072053,
2.3718039033240013,
... | [
[
4.144106,
0,
2.5375330741136707e-16
],
[
-4.45171909049114e-16,
7.270209,
4.45171909049114e-16
],
[
0,
0,
7.270209
]
] | [
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59,
59,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.543194 | 0 | 0 | 127 | 127 | [
"B",
"Pr"
] |
mp-1176459 | mp-1176459 | Mn3OF5 | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88107400
_cell_length_b 5.88577448
_cell_length_c 7.59184303
_cell_angle_alpha 73.48838487
_cell_angle_beta 72.89562546
_cell_angle_gamma 71.03543075
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88107400
_cell_length_b 5.88577448
_cell_length_c 7.59184303
_cell_angle_alpha 73.48838487
_cell_angle_beta 72.89562546
_cell_angle_gamma 71.03543075
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.400096767812481,
1.932636711290982,
2.3967460959139446
],
[
4.830384888580713,
3.7239267034994605,
4.8349445210380635
],
[
2.318273184304765,
1.8216497323326117,
6.174755131112611
],
[
4.6168398983328105,
3.6487976424535287,
8.620532979353706
],
[
... | [
[
5.620957402123433,
0,
1.7297020775236966
],
[
1.4865366351410159,
5.443740384459979,
1.6727942755767669
],
[
0,
0,
7.59184303
]
] | [
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25,
25,
25,
25,
25,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.72566 | 0 | 0.048915 | 1 | 1 | [
"F",
"Mn",
"O"
] |
mp-1078825 | mp-1078825 | SrCd2Pd | # generated using pymatgen
data_SrCd2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81639313
_cell_length_b 5.81639313
_cell_length_c 8.23798300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.06376996
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrCd2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53933200
_cell_length_b 10.71056400
_cell_length_c 8.23798300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0558522401665273e-15,
0.676222168609232,
6.17848725
],
[
2.2696659999271964,
4.679059830640264,
2.0594957500000013
],
[
8.126303386005411e-16,
3.7515999623182408,
4.570136401012001
],
[
2.2696659999271964,
1.6036820369312557,
3.6678465989880005
],
... | [
[
4.539331999854392,
0,
1.2858881007256625e-15
],
[
-2.2696659999271955,
5.355281999249496,
3.5615136146185775e-16
],
[
0,
0,
8.237983
]
] | [
38,
38,
48,
48,
48,
48,
46,
46
] | [
1,
1,
1
] | -0.488721 | 0 | 0 | 63 | 63 | [
"Cd",
"Pd",
"Sr"
] |
mp-10912 | mp-10912 | BaPr2FeS5 | # generated using pymatgen
data_BaPr2FeS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79457240
_cell_length_b 8.79457240
_cell_length_c 8.79457240
_cell_angle_alpha 126.28914881
_cell_angle_beta 126.28914881
_cell_angle_gamma 79.41342297
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaPr2FeS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94573400
_cell_length_b 7.94573400
_cell_length_c 13.53176401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.9534582546601227,
5.138868049333472,
-0.9868319221353081
],
[
1.3178194182200407,
1.7129560164444906,
2.6025801592882307
],
[
5.326488018894881,
2.316444124686016,
-4.221701377450923
],
[
3.1690195285166856,
5.742356157574999,
-5.384118122052057
],
... | [
[
7.08878055416115,
0,
-3.589412081896145
],
[
-1.8175028812809861,
6.851824065777964,
-3.5894120809509333
],
[
0,
0,
8.7945724
]
] | [
56,
56,
59,
59,
59,
59,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.964228 | 0 | 0.030719 | 140 | 140 | [
"Ba",
"Fe",
"Pr",
"S"
] |
mp-1646508 | mp-1646508 | CaLaFeWO6 | # generated using pymatgen
data_CaLaFeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61682870
_cell_length_b 8.00098889
_cell_length_c 5.80025014
_cell_angle_alpha 89.80916813
_cell_angle_beta 91.52265997
_cell_angle_gamma 89.27214746
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaLaFeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61682870
_cell_length_b 5.80025014
_cell_length_c 8.00098889
_cell_angle_alpha 90.19083187
_cell_angle_beta 90.72785254
_cell_angle_gamma 91.52265997
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.8678762902173083,
3.207323438079339,
5.938438917537417
],
[
-0.04514355757300647,
5.492031584229622,
1.9583576630307231
],
[
5.519632979296738,
0.27591718239481655,
5.955418207493143
],
[
2.5967013992369856,
2.613736501570012,
1.976404089739833
],
... | [
[
5.616375492715226,
0,
-0.07135103342979385
],
[
-0.1543838590568726,
5.7981629939861,
-0.019318535215565032
],
[
0,
0,
8.000988889999999
]
] | [
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20,
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57,
26,
26,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.788166 | 2.471 | 0.034483 | 1 | 1 | [
"Ca",
"Fe",
"La",
"O",
"W"
] |
mp-1217572 | mp-1217572 | TbDy3Al8 | # generated using pymatgen
data_TbDy3Al8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.64105006
_cell_length_b 9.64105006
_cell_length_c 9.64105046
_cell_angle_alpha 33.55568928
_cell_angle_beta 33.55568928
_cell_angle_gamma 33.55569064
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbDy3Al8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56600195
_cell_length_b 5.56600195
_cell_length_c 27.26916770
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.298058594612454,
3.8567350801433795,
8.033784363837377
],
[
2.4231310069050735,
1.4838500178623708,
1.604022513835188
],
[
5.3292976299732935,
3.2634960144107277,
11.24696554296936
],
[
1.452230658639541,
0.8893008601771334,
4.824299589121247
],
[
... | [
[
5.32906370741058,
0,
1.6066913529034426
],
[
2.4223262432144033,
4.746709973136698,
1.6066913529034428
],
[
0,
0,
9.64105046
]
] | [
65,
66,
66,
66,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.528777 | 0 | 0 | 160 | 160 | [
"Al",
"Dy",
"Tb"
] |
mp-13094 | mp-13094 | YAl2Ni | # generated using pymatgen
data_YAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52979943
_cell_length_b 5.52979943
_cell_length_c 6.87132700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.01817975
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YAl2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05172400
_cell_length_b 10.29068800
_cell_length_c 6.87132700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0258620003246817,
4.522006156914658,
5.1534952500000015
],
[
6.209318721185195e-17,
0.6233378443809582,
1.7178317499999993
],
[
-5.920368035132913e-16,
3.5153710565011833,
0.37644564969500044
],
[
2.025862000324682,
1.6299729447944336,
6.49488135030500... | [
[
4.051724000649365,
0,
1.1477599964106434e-15
],
[
-2.025862000324684,
5.1453440012956175,
3.386025585938179e-16
],
[
0,
0,
6.871327
]
] | [
39,
39,
13,
13,
13,
13,
28,
28
] | [
1,
1,
1
] | -0.646908 | 0 | 0 | 63 | 63 | [
"Y",
"Al",
"Ni"
] |
mp-1094617 | mp-1094617 | MgGa | # generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05794865
_cell_length_b 5.05794865
_cell_length_c 5.05794844
_cell_angle_alpha 35.80240469
_cell_angle_beta 35.80240469
_cell_angle_gamma 35.80240490
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10938996
_cell_length_b 3.10938996
_cell_length_c 14.18593236
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1419629865502428,
1.3227845617314513,
3.484727690622546
],
[
0,
0,
0
]
] | [
[
2.9588580532447226,
0,
0.9557534706225476
],
[
1.3250679198557624,
2.6455691234629026,
0.9557534706225476
],
[
0,
0,
5.05794844
]
] | [
12,
31
] | [
1,
1,
1
] | -0.086493 | 0 | 0.061826 | 166 | 166 | [
"Ga",
"Mg"
] |
mp-560569 | mp-560569 | KPrPdO3 | # generated using pymatgen
data_KPrPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01153948
_cell_length_b 7.01153948
_cell_length_c 7.59068081
_cell_angle_alpha 75.52654551
_cell_angle_beta 75.52654551
_cell_angle_gamma 33.05952983
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KPrPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.44353400
_cell_length_b 3.98975400
_cell_length_c 7.59068081
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.11194974
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9948770008581451,
1.860084768111403,
3.7896854604411803
],
[
-2.4880057346657215e-16,
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2.0485912744665082
],
[
-2.1476569237938053e-16,
4.5482582651741685,
5.758405225415629
],
[
1.9948770008581451,
1.941058462236029,
0.07987150949205... | [
[
3.9897540017162907,
0,
2.4430197337935995e-16
],
[
-1.9948770008581458,
6.489316727410195,
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],
[
0,
0,
7.59068081
]
] | [
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46,
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8,
8,
8,
8
] | [
1,
1,
1
] | -2.264415 | 0.6648 | 0.007944 | 12 | 12 | [
"K",
"O",
"Pd",
"Pr"
] |
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