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-1220821 | mp-1220821 | NaBi3(BrO2)2 | # generated using pymatgen
data_NaBi3(BrO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99968526
_cell_length_b 6.99968526
_cell_length_c 5.63169000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 132.53516208
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_NaBi3(BrO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63426800
_cell_length_b 12.81551400
_cell_length_c 5.63169000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.8158450000000013,
3.376423742852283,
0.680213130414713
],
[
5.63169,
0.8334808548876269,
1.8958071508185705
],
[
1.6538461156878153e-15,
4.319750396933837,
2.8258717929723316
],
[
2.815845000000001,
1.7438955474414324,
3.9666053871937748
],
[
5... | [
[
5.63169,
0,
3.448415566145079e-16
],
[
1.9747015471779263e-15,
5.157806225943876,
-2.267600235967161
],
[
0,
0,
6.999685260000001
]
] | [
11,
83,
83,
83,
35,
35,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.692187 | 2.2883 | 0 | 38 | 38 | [
"Bi",
"Br",
"Na",
"O"
] |
mp-1216724 | mp-1216724 | V(FeS2)2 | # generated using pymatgen
data_V(FeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12379147
_cell_length_b 6.12379147
_cell_length_c 5.72705124
_cell_angle_alpha 65.65736306
_cell_angle_beta 65.65736306
_cell_angle_gamma 30.35463060
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V(FeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.82039001
_cell_length_b 3.20650400
_cell_length_c 5.72705124
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.28297773
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.8500604979973163,
3.5465056479319554,
0.6962332710031103
],
[
2.4461918201019968,
5.170354895611338,
2.89379944251039
],
[
0.6159234409239042,
1.6501868647115006,
2.27052742881216
],
[
1.0987935579028743,
0.13146023318469033,
4.050569837183401
],
[... | [
[
3.094661865450854,
0,
-0.8394854695332409
],
[
-0.6403701837699824,
5.178453997663684,
-2.3606473958227925
],
[
0,
0,
6.12379147
]
] | [
23,
26,
26,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.902498 | 0 | 0.062098 | 8 | 8 | [
"Fe",
"S",
"V"
] |
mp-1069801 | mp-1069801 | Ho2AlNi2 | # generated using pymatgen
data_Ho2AlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39567340
_cell_length_b 5.39567340
_cell_length_c 5.39567340
_cell_angle_alpha 135.71045910
_cell_angle_beta 118.94924865
_cell_angle_gamma 78.47152439
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ho2AlNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06777800
_cell_length_b 5.48114000
_cell_length_c 8.35843599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1064826384436535,
1.3523683336613008,
2.676831821292915
],
[
3.7942251431784535,
3.231154234246852,
6.863876103713602
],
[
0,
0,
0
],
[
2.193868296350062,
1.2541480285535969,
5.400588612699358
],
[
2.7068394852720457,
3.329374539354556,
... | [
[
3.7677157882791232,
0,
1.5333413094368264
],
[
1.132991993342985,
4.583522567908153,
2.611693215514583
],
[
0,
0,
5.395673400055108
]
] | [
67,
67,
13,
28,
28
] | [
1,
1,
1
] | -0.556505 | 0 | 0.000596 | 71 | 71 | [
"Al",
"Ho",
"Ni"
] |
mp-866158 | mp-866158 | YLuMg2 | # generated using pymatgen
data_YLuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33364705
_cell_length_b 5.33364705
_cell_length_c 5.33364705
_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_YLuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54291600
_cell_length_b 7.54291600
_cell_length_c 7.54291600
_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
],
[
3.079382560079952,
2.1774522901001263,
5.33364705
],
[
4.6190738401199285,
3.266178435150189,
8.000470575
],
[
1.539691280039976,
1.0887261450500623,
2.6668235249999994
]
] | [
[
4.619073840119929,
0,
2.6668235250000003
],
[
1.5396912800399754,
4.354904580200251,
2.666823525
],
[
0,
0,
5.333647049999999
]
] | [
39,
71,
12,
12
] | [
1,
1,
1
] | -0.075211 | 0 | 0.00314 | 225 | 225 | [
"Y",
"Lu",
"Mg"
] |
mp-1205364 | mp-1205364 | CaTiO3 | # generated using pymatgen
data_CaTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46298438
_cell_length_b 5.46298438
_cell_length_c 7.69697100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.62957377
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68326400
_cell_length_b 7.76815600
_cell_length_c 7.69697100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6307234923087863,
2.8013093605781316,
5.77272825
],
[
2.772234084835905,
2.6613452247917837,
1.9242427500000003
],
[
5.436468403311112,
0.026226204664360965,
5.77272825
],
[
-0.033510826166419844,
5.4364283807055545,
1.9242427500000003
],
[
2.6... | [
[
5.46298438,
0,
3.345113167379494e-16
],
[
-0.06002680285530816,
5.462654585369915,
3.345113167379494e-16
],
[
0,
0,
7.696971
]
] | [
20,
20,
20,
20,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.543417 | 2.1397 | 0.01267 | 63 | 63 | [
"Ca",
"O",
"Ti"
] |
mp-1210753 | mp-1210753 | Li2Al | # generated using pymatgen
data_Li2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33176648
_cell_length_b 5.33176648
_cell_length_c 4.44282200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 128.93304682
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59639200
_cell_length_b 9.62206401
_cell_length_c 4.44282200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
3.332116500000001,
3.1459664395947793,
1.2539839143805664
],
[
1.1107055,
1.0015124695971114,
2.09656118978682
],
[
3.3321165,
1.6966299347776723,
3.551716611293274
],
[
1.1107055000000003,
2.450848974414218,
-0.20117150712588666
],
[
3.332116499... | [
[
4.442822,
0,
2.720443870740721e-16
],
[
1.5878907931191762e-15,
4.147478909191891,
-1.9812213758326134
],
[
0,
0,
5.33176648
]
] | [
3,
3,
3,
3,
13,
13
] | [
1,
1,
1
] | -0.162917 | 0 | 0 | 63 | 63 | [
"Al",
"Li"
] |
mp-1189725 | mp-1189725 | Li2HN | # generated using pymatgen
data_Li2HN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60049200
_cell_length_b 4.91745100
_cell_length_c 7.83922700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_Li2HN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60049200
_cell_length_b 4.91745100
_cell_length_c 7.83922700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0.900123,
0.175734946387,
4.717780075459
],
[
0.9001229999999999,
2.2829905536129997,
0.7981665754590003
],
[
2.700369,
4.741716053613,
3.121446924541001
],
[
2.7003690000000002,
2.634460446387,
7.0410604245410005
],
[
0.9001229999999998,
2.9... | [
[
3.600492,
0,
2.204665501577826e-16
],
[
-3.0110703135569757e-16,
4.917451,
3.0110703135569757e-16
],
[
0,
0,
7.839227
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
1,
1,
1,
1,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.583629 | 2.0831 | 0 | 62 | 62 | [
"H",
"Li",
"N"
] |
mp-1079739 | mp-1079739 | GdSnPt | # generated using pymatgen
data_GdSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56291294
_cell_length_b 7.56291294
_cell_length_c 4.07185500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000819
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56291294
_cell_length_b 7.56291294
_cell_length_c 4.07185500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0359275000000014,
3.863102633299025,
5.3325499628919175
],
[
2.035927500000001,
2.686571558820255,
1.551093324715658
],
[
2.0359275000000028,
6.549674192119278,
0.6792715248456559
],
[
6.403777318007617e-16,
1.6726295964866538,
6.597219951607088
],
... | [
[
4.071855,
0,
2.493292096171073e-16
],
[
2.5075877600117522e-15,
6.549674192119278,
-3.7814555337733844
],
[
0,
0,
7.56291294
]
] | [
64,
64,
64,
50,
50,
50,
78,
78,
78
] | [
1,
1,
1
] | -1.080406 | 0 | 0 | 189 | 189 | [
"Gd",
"Pt",
"Sn"
] |
mp-980648 | mp-980648 | TmThRu2 | # generated using pymatgen
data_TmThRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89568774
_cell_length_b 4.89568774
_cell_length_c 4.89568774
_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_TmThRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92354800
_cell_length_b 6.92354800
_cell_length_c 6.92354800
_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
],
[
2.82652663455735,
1.9986561504998923,
4.89568774
],
[
1.4132633172786746,
0.9993280752499453,
2.44784387
],
[
4.239789951836025,
2.9979842257498386,
7.343531609999999
]
] | [
[
4.239789951836025,
0,
2.4478438700000003
],
[
1.4132633172786748,
3.9973123009997846,
2.44784387
],
[
0,
0,
4.895687739999999
]
] | [
69,
90,
44,
44
] | [
1,
1,
1
] | -0.48109 | 0 | 0 | 225 | 225 | [
"Ru",
"Th",
"Tm"
] |
mp-38695 | mp-38695 | LiTbSe2 | # generated using pymatgen
data_LiTbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05847875
_cell_length_b 7.05847875
_cell_length_c 7.05847875
_cell_angle_alpha 132.20769374
_cell_angle_beta 132.20769374
_cell_angle_gamma 69.90119436
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiTbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71850000
_cell_length_b 5.71850000
_cell_length_c 11.57091200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1009964989727767,
2.5632965042161016,
-2.316451137578463
],
[
0.5373363568695027,
3.844944756324153,
1.212788237473768
],
[
0,
0,
0
],
[
3.664656641076051,
1.2816482521080508,
1.2127882373693053
],
[
3.1595919889662065,
3.8548237010514015,
... | [
[
5.2283167831793245,
0,
-2.3164511376829258
],
[
-1.026323785233771,
5.126593008432204,
-2.316451137474001
],
[
0,
0,
7.05847875
]
] | [
3,
3,
65,
65,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.911955 | 1.5368 | 0.016563 | 141 | 141 | [
"Li",
"Tb",
"Se"
] |
mp-1106263 | mp-1106263 | GdMoC2 | # generated using pymatgen
data_GdMoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44343600
_cell_length_b 5.72744800
_cell_length_c 10.81953600
_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_GdMoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44343600
_cell_length_b 5.72744800
_cell_length_c 10.81953600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.860859,
0.4871194524,
9.321106000752
],
[
0.8608589999999998,
3.3508434523999995,
6.908197999247999
],
[
2.5825769999999997,
5.2403285476,
1.4984299992480004
],
[
2.582577,
2.3766045476,
3.9113380007520004
],
[
0.8608589999999999,
2.3276806... | [
[
3.443436,
0,
2.1084964377343827e-16
],
[
-3.507050430241455e-16,
5.727448,
3.507050430241455e-16
],
[
0,
0,
10.819536
]
] | [
64,
64,
64,
64,
42,
42,
42,
42,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.209785 | 0 | 0.056321 | 62 | 62 | [
"C",
"Gd",
"Mo"
] |
mp-569408 | mp-569408 | K(CoAs)2 | # generated using pymatgen
data_K(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33661033
_cell_length_b 7.33661033
_cell_length_c 7.33661033
_cell_angle_alpha 150.00159243
_cell_angle_beta 150.00159243
_cell_angle_gamma 42.93906535
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_K(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79751200
_cell_length_b 3.79751200
_cell_length_c 13.65508000
_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
],
[
2.6852638044493102,
0.9146660689715079,
2.6854877102672208
],
[
0.7195342639290352,
2.743998206914524,
2.685487709913467
],
[
1.1800247001443622,
1.2680088887437533,
4.404156946540372
],
[
2.224773368233984,
2.3906553871422784,
... | [
[
3.6681285747094483,
0,
-0.9828174545559014
],
[
-0.26333050633110255,
3.658664275886033,
-0.9828174552634098
],
[
0,
0,
7.336610329999999
]
] | [
19,
27,
27,
33,
33
] | [
1,
1,
1
] | -0.405027 | 0 | 0 | 139 | 139 | [
"K",
"Co",
"As"
] |
mp-12076 | mp-12076 | Tm(FeB)2 | # generated using pymatgen
data_Tm(FeB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30619837
_cell_length_b 5.30619837
_cell_length_c 5.30619837
_cell_angle_alpha 141.68466088
_cell_angle_beta 141.68466088
_cell_angle_gamma 55.30409010
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tm(FeB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48265800
_cell_length_b 3.48265800
_cell_length_c 9.40027399
_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
],
[
2.3680755712896233,
0.8164341413086027,
1.510199327182558
],
[
0.524656320390758,
2.4493024239258085,
1.5101993271571041
],
[
1.8051428041696334,
2.037907791593534,
-0.11017700869239347
],
[
1.0875890875107481,
1.2278287736408773... | [
[
3.2897851967390563,
0,
-1.142899857804715
],
[
-0.39705330505867475,
3.2657365652344112,
-1.1428998578556226
],
[
0,
0,
5.30619837
]
] | [
69,
26,
26,
5,
5
] | [
1,
1,
1
] | -0.453101 | 0 | 0 | 139 | 139 | [
"B",
"Fe",
"Tm"
] |
mp-753076 | mp-753076 | LiVCuO4 | # generated using pymatgen
data_LiVCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08910440
_cell_length_b 5.08910440
_cell_length_c 6.39651800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.41617582
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiVCuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80766200
_cell_length_b 8.35864800
_cell_length_c 6.39651800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.4958245947503375,
3.1914511272127837,
1.5991295000000012
],
[
2.8180136844535717,
1.5779737641606997,
4.7973885
],
[
0.6157657408602075,
3.108114966085815,
4.7973885
],
[
2.698072538343702,
1.6613099252876686,
1.5991295000000012
],
[
0,
0,
... | [
[
5.0891044,
0,
3.116177706993356e-16
],
[
-1.7752661207960907,
4.769424891373483,
3.116177706993356e-16
],
[
0,
0,
6.396518
]
] | [
3,
3,
23,
23,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.932162 | 0 | 0.070918 | 63 | 63 | [
"Cu",
"Li",
"O",
"V"
] |
mp-754691 | mp-754691 | V6O7F5 | # generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66284100
_cell_length_b 5.61553780
_cell_length_c 7.80082137
_cell_angle_alpha 86.21893366
_cell_angle_beta 88.68690689
_cell_angle_gamma 88.47852161
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66284100
_cell_length_b 5.61553780
_cell_length_c 7.80082137
_cell_angle_alpha 86.21893366
_cell_angle_beta 88.68690689
_cell_angle_gamma 88.47852161
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.521195515011096,
4.67179264751343,
5.445418968885608
],
[
2.4580188660436146,
2.715126788841769,
0.2727704989966203
],
[
2.319270262688625,
0.9362148828228612,
2.7795565296828086
],
[
0.1419795824239674,
1.9085149439455693,
5.465195232948483
],
[
... | [
[
4.66161653216173,
0,
0.10685269466634477
],
[
0.14065294340833367,
5.601548944403394,
0.37031197144115735
],
[
0,
0,
7.80082137
]
] | [
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.740062 | 0.4107 | 0.04717 | 1 | 1 | [
"F",
"O",
"V"
] |
mp-690542 | mp-690542 | Li4WO5 | # generated using pymatgen
data_Li4WO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20546949
_cell_length_b 5.20546949
_cell_length_c 5.20546949
_cell_angle_alpha 98.72260439
_cell_angle_beta 98.72260439
_cell_angle_gamma 134.16271430
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li4WO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78050801
_cell_length_b 6.78050801
_cell_length_c 4.05426600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.083259053966803,
1.0084075019877394,
2.649671190162639
],
[
2.2620692564465323,
2.0186561085606107,
5.067037273082214
],
[
3.3437823445041337,
2.7758870818871713,
2.5085864385288548
],
[
4.522592546983863,
3.786135688460042,
4.925952521448429
],
[
... | [
[
3.7342171530744546,
0,
1.5788271220506358
],
[
1.8671085766866853,
4.794543190447781,
0.7894135610885081
],
[
0,
0,
5.205469489999999
]
] | [
3,
3,
3,
3,
74,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.337596 | 3.0426 | 0.033066 | 79 | 79 | [
"Li",
"W",
"O"
] |
mp-784630 | mp-784630 | Ni2Mo | # generated using pymatgen
data_Ni2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47834731
_cell_length_b 4.47834731
_cell_length_c 4.47834731
_cell_angle_alpha 145.54241542
_cell_angle_beta 131.81501368
_cell_angle_gamma 60.57570966
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ni2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.65286600
_cell_length_b 3.65622000
_cell_length_c 7.73412799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0.6857144187012569,
1.094451951249729,
2.211251084029913
],
[
1.3852859005385478,
2.211020820817359,
-0.011159708696608968
],
[
0,
0,
0
]
] | [
[
2.5338309518217472,
0,
-0.7857472319284066
],
[
-0.46283063258194207,
3.3054727720670876,
-1.4925087027382897
],
[
0,
0,
4.47834731
]
] | [
28,
28,
42
] | [
1,
1,
1
] | -0.076544 | 0 | 0.006156 | 71 | 71 | [
"Ni",
"Mo"
] |
mp-12957 | mp-12957 | O2 | # generated using pymatgen
data_O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36978970
_cell_length_b 5.36978970
_cell_length_c 4.38982817
_cell_angle_alpha 69.24482968
_cell_angle_beta 69.24482968
_cell_angle_gamma 70.78662064
_symmetry_Int_Tables_number 1
_chemical_formula_structural O2
_... | # generated using pymatgen
data_O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75485600
_cell_length_b 6.22021400
_cell_length_c 4.38982817
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.76698413
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural O2
... | [
[
4.5403170388518665,
3.838808205043348,
4.171451513449074
],
[
1.6298160054768513,
3.548009897225885,
2.6742822272877977
],
[
0.9299233568556585,
1.0446187415789145,
4.521114255227921
],
[
3.840424390230674,
1.3354170493963773,
6.018283541389199
],
[
... | [
[
4.104942522736391,
0,
1.5556472116634086
],
[
1.365297872971134,
4.883426946622262,
1.7671288570135881
],
[
0,
0,
5.369789699999999
]
] | [
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | 0 | 1.369 | 0 | 12 | 12 | [
"O"
] |
mp-777400 | mp-777400 | LiMnVP2(O4F)2 | # generated using pymatgen
data_LiMnVP2(O4F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18030012
_cell_length_b 5.27889320
_cell_length_c 7.38217786
_cell_angle_alpha 108.91940535
_cell_angle_beta 104.57210055
_cell_angle_gamma 97.02430484
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_LiMnVP2(O4F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18030012
_cell_length_b 5.27889320
_cell_length_c 7.55594754
_cell_angle_alpha 112.44892470
_cell_angle_beta 109.34460038
_cell_angle_gamma 82.97569516
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
3.9849662793391563,
2.7447239282982863,
-0.8870309221683799
],
[
1.9870626743437254,
2.4373766955576173,
2.2047075777674943
],
[
3.8986977152809237,
4.858760936265822,
4.325756191138213
],
[
2.078729905649007,
0.5748958906277782,
4.825252562549855
],
... | [
[
5.013659177840323,
0,
-1.3033537438966951
],
[
-1.1119673685078078,
4.868327199212274,
-1.7116168583506164
],
[
0,
0,
7.38217786
]
] | [
3,
25,
23,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.672323 | 1.6293 | 0.002153 | 1 | 1 | [
"F",
"Li",
"Mn",
"O",
"P",
"V"
] |
mp-1080129 | mp-1080129 | SmSnRh | # generated using pymatgen
data_SmSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59116548
_cell_length_b 7.59116548
_cell_length_c 3.99707800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999547
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59116548
_cell_length_b 7.59116548
_cell_length_c 3.99707800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9985390000000016,
3.889144338916955,
5.345766744016295
],
[
1.9985390000000012,
2.6849981111862515,
1.5501840992202036
],
[
1.9985390000000025,
6.574142450103205,
0.6952135972152207
],
[
6.460093753361003e-16,
1.6873391236708388,
6.61697969379659
],
... | [
[
3.997078,
0,
2.447504389321152e-16
],
[
2.5169556006752056e-15,
6.5741424501032055,
-3.7955832597741415
],
[
0,
0,
7.591165480000001
]
] | [
62,
62,
62,
50,
50,
50,
45,
45,
45
] | [
1,
1,
1
] | -0.869985 | 0 | 0 | 189 | 189 | [
"Rh",
"Sm",
"Sn"
] |
mp-768171 | mp-768171 | Li8SbS6 | # generated using pymatgen
data_Li8SbS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45958283
_cell_length_b 7.45958283
_cell_length_c 7.45958276
_cell_angle_alpha 54.82444073
_cell_angle_beta 54.82444073
_cell_angle_gamma 54.82444298
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li8SbS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86862185
_cell_length_b 6.86862185
_cell_length_c 18.95453731
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.36625598423923,
4.4347390079993,
7.547819887012725
],
[
5.177078721225541,
5.093929588266511,
7.192460223220265
],
[
2.494135883416549,
2.9569391435024364,
5.045562589187354
],
[
2.866397325225704,
1.953882265550139,
9.392209869819405
],
[
5.45... | [
[
6.097393731178924,
0,
3.162238733207315
],
[
2.228694233179275,
5.6754852063954395,
3.162238733207315
],
[
0,
0,
7.45958276
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
51,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.259076 | 0 | 0.05958 | 148 | 148 | [
"Li",
"S",
"Sb"
] |
mp-510338 | mp-510338 | Cs2LiVS4 | # generated using pymatgen
data_Cs2LiVS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.22771272
_cell_length_b 12.73297352
_cell_length_c 7.60781166
_cell_angle_alpha 84.79393136
_cell_angle_beta 63.03072993
_cell_angle_gamma 32.17533871
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2LiVS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92952000
_cell_length_b 14.01270800
_cell_length_c 24.76601000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.7442180160562,
7.778615530364528e-16,
5.65062459157383
],
[
6.788873716498619,
3.5031770004008043,
3.4771345047102313
],
[
1.022327850497912,
7.778615530364528e-16,
8.462985098307442
],
[
4.744218015502793,
3.5031770004008043,
12.017111353338676
],
... | [
[
5.7665458665541145,
0,
1.3806361672596066
],
[
2.8832729321702404,
7.0063540008016085,
0.6903180845378334
],
[
0,
0,
12.732973522621664
]
] | [
55,
55,
55,
55,
3,
3,
23,
23,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.459007 | 1.604 | 0 | 70 | 70 | [
"Cs",
"Li",
"S",
"V"
] |
mp-1078804 | mp-1078804 | ThInNi | # generated using pymatgen
data_ThInNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39753145
_cell_length_b 7.39753145
_cell_length_c 4.13607800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999506
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThInNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39753145
_cell_length_b 7.39753145
_cell_length_c 4.13607800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0680390000000015,
3.7378115002447716,
2.158026046151273
],
[
2.068039,
6.446290986391868e-17,
3.08147871315475
],
[
2.068039000000001,
2.668638979654399,
-1.5407395866654598
],
[
4.136078000000001,
1.5710346318342345,
0.9070370869911278
],
[
4.... | [
[
4.136078,
0,
2.5326173418618933e-16
],
[
2.4527535778567497e-15,
6.406450479899171,
-3.698766277359437
],
[
0,
0,
7.39753145
]
] | [
90,
90,
90,
49,
49,
49,
28,
28,
28
] | [
1,
1,
1
] | -0.47556 | 0 | 0 | 189 | 189 | [
"In",
"Ni",
"Th"
] |
mp-1174770 | mp-1174770 | Li6Mn3CoO10 | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02170200
_cell_length_b 5.08062080
_cell_length_c 7.67803481
_cell_angle_alpha 83.23289861
_cell_angle_beta 72.88959905
_cell_angle_gamma 72.11110905
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02170200
_cell_length_b 5.08062080
_cell_length_c 7.67803481
_cell_angle_alpha 83.23289861
_cell_angle_beta 72.88959905
_cell_angle_gamma 72.11110905
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.14189480314923,
2.451422550762714,
6.645958925826009
],
[
4.151559303201292,
2.368540219544886,
5.893862238165554
],
[
2.1964894866676956,
2.4225514693227543,
3.7843592074948917
],
[
5.048376873779867,
2.418013480458991,
3.140212941692399
],
[
... | [
[
4.799439569609959,
0,
1.4774541598527444
],
[
1.4486041135999423,
4.832788992293146,
0.59866884955221
],
[
0,
0,
7.67803481
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.045669 | 0.5697 | 0.04487 | 1 | 1 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-7704 | mp-7704 | Ca(AlSi)2 | # generated using pymatgen
data_Ca(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15534583
_cell_length_b 4.15534583
_cell_length_c 7.10686200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999728
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15534583
_cell_length_b 4.15534583
_cell_length_c 7.10686200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
-6.718827716722143e-16,
2.39909000064873,
4.4768469002460005
],
[
2.0776730004189203,
1.1995450003243648,
2.630015099754001
],
[
-6.718827716722143e-16,
2.39909000064873,
1.8751313249760002
],
[
2.0776730004189203,
1.199545000324... | [
[
4.155346000837841,
0,
1.177113720046638e-15
],
[
-2.0776730004189212,
3.5986350009730947,
2.5444154850299006e-16
],
[
0,
0,
7.106862
]
] | [
20,
13,
13,
14,
14
] | [
1,
1,
1
] | -0.271135 | 0 | 0 | 164 | 164 | [
"Ca",
"Al",
"Si"
] |
mp-13378 | mp-13378 | TbZnRh | # generated using pymatgen
data_TbZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06467400
_cell_length_b 6.96257500
_cell_length_c 8.15552700
_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_TbZnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06467400
_cell_length_b 6.96257500
_cell_length_c 8.15552700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0161684999999998,
3.74955551475,
1.5041156890830003
],
[
3.0485055,
3.21301948525,
6.651411310917
],
[
1.0161685,
0.26826801475,
2.5736478109169996
],
[
3.0485054999999996,
6.694306985250001,
5.581879189083
],
[
1.0161685,
0.954548144775,
... | [
[
4.064674,
0,
2.4888950018387345e-16
],
[
-4.2633475937866914e-16,
6.962575,
4.2633475937866914e-16
],
[
0,
0,
8.155527
]
] | [
65,
65,
65,
65,
30,
30,
30,
30,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.728525 | 0 | 0 | 62 | 62 | [
"Rh",
"Tb",
"Zn"
] |
mp-567348 | mp-567348 | TmInPd2 | # generated using pymatgen
data_TmInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76782728
_cell_length_b 4.76782728
_cell_length_c 4.76782728
_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_TmInPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74272600
_cell_length_b 6.74272600
_cell_length_c 6.74272600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.752706363557642,
1.9464573362869682,
4.76782728
],
[
0,
0,
0
],
[
1.3763531817788217,
0.9732286681434839,
2.3839136400000007
],
[
4.129059545336461,
2.9196860044304533,
7.151740919999999
]
] | [
[
4.129059545336462,
0,
2.3839136399999994
],
[
1.3763531817788193,
3.892914672573939,
2.38391364
],
[
0,
0,
4.76782728
]
] | [
69,
49,
46,
46
] | [
1,
1,
1
] | -0.849002 | 0 | 0 | 225 | 225 | [
"In",
"Pd",
"Tm"
] |
mp-1217698 | mp-1217698 | Tb2NiGe4 | # generated using pymatgen
data_Tb2NiGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07765500
_cell_length_b 4.10307900
_cell_length_c 8.47459246
_cell_angle_alpha 75.99058951
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb2NiGe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10307900
_cell_length_b 16.44504801
_cell_length_c 4.07765500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.01941375,
0.4281008187137549,
1.7158183911923413
],
[
3.05824125,
3.57058814528803,
5.83624424714084
],
[
1.0194137499999998,
1.2533140637772178,
5.023254398415066
],
[
1.0194137499999996,
1.8149587701903542,
7.274313668693723
],
[
3.05824125,
... | [
[
4.077655,
0,
2.4968435718886005e-16
],
[
-2.4376821376768566e-16,
3.9810370457409694,
-0.9932780681556481
],
[
0,
0,
8.47459221765685
]
] | [
65,
65,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.68814 | 0 | 0 | 38 | 38 | [
"Ge",
"Ni",
"Tb"
] |
mp-1219054 | mp-1219054 | SmGa2Ni3 | # generated using pymatgen
data_SmGa2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81164215
_cell_length_b 8.81164215
_cell_length_c 4.10834600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000116
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SmGa2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81164215
_cell_length_b 8.81164215
_cell_length_c 4.10834600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.054173000000001,
2.543701953919424,
4.4058211264993306
],
[
2.054173000000002,
5.087403907838848,
1.0299865892013108e-7
],
[
0,
0,
0
],
[
2.0541730000000022,
5.5563379067458465,
5.603689038826838
],
[
2.054173000000001,
2.074767955012424,
... | [
[
4.108346,
0,
2.515636389344916e-16
],
[
2.921621304052568e-15,
7.631105861758271,
-4.405820920502012
],
[
0,
0,
8.81164215
]
] | [
62,
62,
62,
31,
31,
31,
31,
31,
31,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.53693 | 0 | 0 | 189 | 189 | [
"Ga",
"Ni",
"Sm"
] |
mp-6693 | mp-6693 | CaZn(SiO3)2 | # generated using pymatgen
data_CaZn(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74657432
_cell_length_b 6.74657432
_cell_length_c 5.32473472
_cell_angle_alpha 78.02277596
_cell_angle_beta 78.02277596
_cell_angle_gamma 84.79787998
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CaZn(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.96425600
_cell_length_b 9.09827800
_cell_length_c 5.32473472
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.32097936
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.821169668451811,
4.6319878014893305,
3.2642464350024705
],
[
1.689103901936907,
1.959543654214566,
5.199040028559028
],
[
4.031555934915735,
0.6328067943419409,
6.986361828537806
],
[
2.4787176354729827,
5.958724661361955,
1.4769246350236922
],
[
... | [
[
5.208816158694469,
0,
1.1050041010317047
],
[
1.3014574116942486,
6.591531455703897,
0.6117080425297949
],
[
0,
0,
6.74657432
]
] | [
20,
20,
30,
30,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.032985 | 4.0611 | 0.037603 | 15 | 15 | [
"Ca",
"O",
"Si",
"Zn"
] |
mp-1271278 | mp-1271278 | Zn3SbN3 | # generated using pymatgen
data_Zn3SbN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87653980
_cell_length_b 6.64014000
_cell_length_c 5.66595000
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.34083714
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zn3SbN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87653980
_cell_length_b 6.64014000
_cell_length_c 5.66595000
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.34083714
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.892150369803964,
3.6057584855764278,
-4.2323119551507924e-16
],
[
-0.09667962957685151,
0.8010739865981701,
3.32007
],
[
2.8715089051560745,
0.19896431835751757,
4.7733310404000004
],
[
2.8715089051560745,
0.19896431835751763,
1.866808959599999
],
... | [
[
5.66595,
0,
3.469393765814473e-16
],
[
-1.6882900012383693,
5.609368997956516,
-9.420269885578382e-16
],
[
0,
0,
6.64014
]
] | [
30,
30,
30,
30,
30,
30,
51,
51,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.050643 | 1.5349 | 0 | 8 | 8 | [
"N",
"Sb",
"Zn"
] |
mp-1211474 | mp-1211474 | K2Ti(CuS2)2 | # generated using pymatgen
data_K2Ti(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54633000
_cell_length_b 5.54633000
_cell_length_c 12.95464000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_K2Ti(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54633000
_cell_length_b 5.54633000
_cell_length_c 12.95464000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.44057602255,
1.44057602255,
1.7641968149442828e-16
],
[
4.10575397745,
4.10575397745,
5.028098466570656e-16
],
[
4.10575397745,
1.44057602255,
6.47732
],
[
1.4405760225499997,
4.10575397745,
6.47732
],
[
0,
0,
3.23866
],
[
0,
... | [
[
5.54633,
0,
3.39614764075747e-16
],
[
-3.39614764075747e-16,
5.54633,
3.39614764075747e-16
],
[
0,
0,
12.95464
]
] | [
19,
19,
19,
19,
22,
22,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.27836 | 1.7254 | 0 | 132 | 132 | [
"Cu",
"K",
"S",
"Ti"
] |
mp-770456 | mp-770456 | Li6Ti2O7 | # generated using pymatgen
data_Li6Ti2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76870293
_cell_length_b 5.76870293
_cell_length_c 5.13153491
_cell_angle_alpha 72.15520432
_cell_angle_beta 72.15520432
_cell_angle_gamma 60.93870701
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li6Ti2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.94409600
_cell_length_b 5.85035800
_cell_length_c 5.13153491
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.82650846
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.8745766357720384,
1.7352679532612156,
7.4477851995136435
],
[
4.427572184060999,
4.4668975861144755,
5.797861059072999
],
[
2.12926050159743,
3.0920394746452855,
5.917564795345053
],
[
3.698575807003232,
1.7977070410146982,
4.262559727396624
],
[
... | [
[
4.884657275360656,
0,
1.572505591346157
],
[
0.9550251653915229,
4.951160713145844,
2.802118487976663
],
[
0,
0,
5.76870293
]
] | [
3,
3,
3,
3,
3,
3,
22,
22,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.798148 | 2.3823 | 0.019161 | 5 | 5 | [
"Li",
"O",
"Ti"
] |
mp-1217175 | mp-1217175 | Ti5(CuS5)2 | # generated using pymatgen
data_Ti5(CuS5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89017900
_cell_length_b 6.81301233
_cell_length_c 8.33014538
_cell_angle_alpha 107.63223091
_cell_angle_beta 110.62273566
_cell_angle_gamma 90.19715033
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ti5(CuS5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89017900
_cell_length_b 6.81301233
_cell_length_c 8.33014538
_cell_angle_alpha 107.63223091
_cell_angle_beta 110.62273566
_cell_angle_gamma 90.19715033
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.1676847392801184,
1.286138849645198,
-0.002173744910193238
],
[
0.7867612271535787,
2.570428484071478,
2.11946589871523
],
[
1.543373043773315,
5.157119752855668,
4.194018523189357
],
[
3.924296555899855,
3.872830118429388,
2.0723788795639337
],
[
... | [
[
5.512735428569222,
0,
-2.0745979722921493
],
[
-0.8016776455157879,
6.443258602500866,
-2.0637026294286867
],
[
0,
0,
8.33014538
]
] | [
22,
22,
22,
22,
22,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.437387 | 0 | 0.030915 | 2 | 2 | [
"Cu",
"S",
"Ti"
] |
mp-1102246 | mp-1102246 | LaSeCl | # generated using pymatgen
data_LaSeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36597600
_cell_length_b 7.69174200
_cell_length_c 9.18739400
_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_LaSeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36597600
_cell_length_b 7.69174200
_cell_length_c 9.18739400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0914939999999997,
1.9992375806399998,
3.38605999567
],
[
1.0914939999999995,
5.84510858064,
1.2076370043300004
],
[
3.2744819999999994,
5.69250441936,
5.80133400433
],
[
3.274482,
1.8466334193599998,
7.97975699567
],
[
1.0914939999999997,
3... | [
[
4.365976,
0,
2.673389266777082e-16
],
[
-4.70983361008363e-16,
7.691742,
4.70983361008363e-16
],
[
0,
0,
9.187394
]
] | [
57,
57,
57,
57,
34,
34,
34,
34,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.550473 | 1.336 | 0.00902 | 62 | 62 | [
"Cl",
"La",
"Se"
] |
mp-1279131 | mp-1279131 | Co(HO)2 | # generated using pymatgen
data_Co(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17353949
_cell_length_b 5.95478676
_cell_length_c 5.61292516
_cell_angle_alpha 122.64498192
_cell_angle_beta 90.92543890
_cell_angle_gamma 83.69663290
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48682301
_cell_length_b 3.24621630
_cell_length_c 5.08848870
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.83008587
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.5310527365266852,
4.856809571193881,
2.9656771325634588
],
[
1.0555497064399542,
4.857924606388516,
0.13371920215908445
],
[
1.1251416376132137,
2.8460974672906234,
2.048895390496129
],
[
2.7071443760143286,
2.8468341869727927,
-0.781996784049307
],... | [
[
3.173125533500295,
0,
-0.05125664091544236
],
[
-0.601989677906522,
4.977835690332946,
-2.400722547334851
],
[
0,
0,
5.61292516
]
] | [
27,
27,
1,
1,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.238533 | 2.3348 | 0.044197 | 5 | 5 | [
"Co",
"H",
"O"
] |
mp-1112609 | mp-1112609 | Cs2InCuCl6 | # generated using pymatgen
data_Cs2InCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31548493
_cell_length_b 7.31548493
_cell_length_c 7.31548493
_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_Cs2InCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.34565800
_cell_length_b 10.34565800
_cell_length_c 10.34565800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.1117985967940753,
1.4932671082933275,
3.6577424649999997
],
[
6.335395790382226,
4.479801324879979,
10.973227395
],
[
0,
0,
0
],
[
4.223597193588151,
2.9865342165866537,
7.315484929999999
],
[
3.1750342835163754,
4.469426105011558,
5.49... | [
[
6.3353957903822264,
0,
3.657742464999999
],
[
2.1117985967940736,
5.973068433173305,
3.6577424650000006
],
[
0,
0,
7.315484929999999
]
] | [
55,
55,
49,
29,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.694234 | 0.0005 | 0.041148 | 225 | 225 | [
"Cl",
"Cs",
"Cu",
"In"
] |
mp-3536 | mp-3536 | MgAl2O4 | # generated using pymatgen
data_MgAl2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77758142
_cell_length_b 5.77758142
_cell_length_c 5.77758142
_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_MgAl2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17073400
_cell_length_b 8.17073400
_cell_length_c 8.17073400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6678440940509898,
1.179343868865388,
2.8887907099999994
],
[
3.33568818810198,
2.3586877377307776,
5.77758142
],
[
5.837454329178466,
4.127703541028861,
7.221976774999999
],
[
3.33568818810198,
4.127703541028861,
8.666372130000001
],
[
5.837454... | [
[
5.00353228215297,
0,
2.8887907100000003
],
[
1.6678440940509902,
4.717375475461556,
2.8887907100000003
],
[
0,
0,
5.77758142
]
] | [
12,
12,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.374314 | 5.1222 | 0 | 227 | 227 | [
"Mg",
"Al",
"O"
] |
mp-573755 | mp-573755 | CsTeAu | # generated using pymatgen
data_CsTeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53540700
_cell_length_b 6.35026300
_cell_length_c 7.32789400
_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_CsTeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53540700
_cell_length_b 6.35026300
_cell_length_c 7.32789400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7677035,
1.58756575,
2.1175928244380002
],
[
2.7677034999999997,
4.76269725,
5.210301175562
],
[
-2.9163109712602004e-16,
4.76269725,
2.1119137065880005
],
[
-9.721036570867336e-17,
1.58756575,
5.2159802934120005
],
[
0,
0,
0
],
[
... | [
[
5.535407,
0,
3.3894592322639265e-16
],
[
-3.8884146283469342e-16,
6.350263,
3.8884146283469342e-16
],
[
0,
0,
7.327894
]
] | [
55,
55,
52,
52,
79,
79
] | [
1,
1,
1
] | -0.853664 | 1.2977 | 0.001417 | 51 | 51 | [
"Cs",
"Te",
"Au"
] |
mp-1247738 | mp-1247738 | Lu2MnCoO6 | # generated using pymatgen
data_Lu2MnCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53314000
_cell_length_b 5.19279142
_cell_length_c 7.55139973
_cell_angle_alpha 90.53340685
_cell_angle_beta 89.99814066
_cell_angle_gamma 90.00208468
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Lu2MnCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19279142
_cell_length_b 5.53314000
_cell_length_c 9.12461567
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.15215566
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.46392007323752,
3.1821420090927726,
5.670030808172932
],
[
0.1331679688536369,
0.41538941873084567,
5.681483970438609
],
[
2.7288459748868954,
2.350997984391511,
1.9298911431024948
],
[
5.059603271837169,
5.117750574753439,
1.9184380291794794
],
[
... | [
[
5.192566390394653,
0,
0.04834266200224409
],
[
0.00019965772976179283,
5.5331399934842835,
0.0001795592731823474
],
[
0,
0,
7.55139973
]
] | [
71,
71,
71,
71,
25,
25,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.854784 | 0 | 0.055355 | 14 | 14 | [
"Co",
"Lu",
"Mn",
"O"
] |
mp-626495 | mp-626495 | FeHO2 | # generated using pymatgen
data_FeHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05306356
_cell_length_b 5.02606123
_cell_length_c 6.78333884
_cell_angle_alpha 81.30660144
_cell_angle_beta 81.21270226
_cell_angle_gamma 103.13683810
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13250729
_cell_length_b 3.94775499
_cell_length_c 6.74068486
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.63260660
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8597618327495087,
0.1750933677576072,
3.6980626132241836
],
[
-0.17127091159710267,
4.651872716975451,
1.5536624341824796
],
[
0.7356889325450857,
2.5885764101241358,
3.6919633488700683
],
[
2.952801988607319,
2.2383896746089222,
1.5597616985365954
]... | [
[
4.968318360780625,
0,
-0.7596737152483519
],
[
-1.2798274396282194,
4.826966084733057,
-0.7719400773449836
],
[
0,
0,
6.78333884
]
] | [
26,
26,
26,
26,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.494819 | 1.6201 | 0.054914 | 11 | 11 | [
"Fe",
"H",
"O"
] |
mp-11452 | mp-11452 | HfOs | # generated using pymatgen
data_HfOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25883500
_cell_length_b 3.25883500
_cell_length_c 3.25883500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf... | # generated using pymatgen
data_HfOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25883500
_cell_length_b 3.25883500
_cell_length_c 3.25883500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf... | [
[
0,
0,
0
],
[
1.6294175,
1.6294175,
1.6294175000000002
]
] | [
[
3.258835,
0,
1.9954609258496823e-16
],
[
-1.9954609258496823e-16,
3.258835,
1.9954609258496823e-16
],
[
0,
0,
3.258835
]
] | [
72,
76
] | [
1,
1,
1
] | -0.708803 | 0 | 0 | 221 | 221 | [
"Hf",
"Os"
] |
mp-1215548 | mp-1215548 | Yb4Y | # generated using pymatgen
data_Yb4Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.75319328
_cell_length_b 15.75319328
_cell_length_c 15.75319346
_cell_angle_alpha 13.67887682
_cell_angle_beta 13.67887682
_cell_angle_gamma 13.67887480
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb4Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75201428
_cell_length_b 3.75201428
_cell_length_c 46.81062986
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3510702483883272,
1.953296593347137,
3.5670569894914537
],
[
1.1149935868102254,
0.6499157025334725,
6.457007052903812
],
[
4.44618263022266,
2.5916237921869834,
10.189822293958235
],
[
2.2101059686445588,
1.2882429013733196,
13.07977235737059
],
[... | [
[
3.725314357583117,
0,
0.4468179434310217
],
[
1.8358618594497684,
3.241539494720456,
0.4468179434310217
],
[
0,
0,
15.75319346
]
] | [
70,
70,
70,
70,
39
] | [
1,
1,
1
] | 0.057028 | 0 | 0.057028 | 166 | 166 | [
"Y",
"Yb"
] |
mp-1185495 | mp-1185495 | LuBiPd2 | # generated using pymatgen
data_LuBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86280162
_cell_length_b 4.86280162
_cell_length_c 4.86280162
_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_LuBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87704000
_cell_length_b 6.87704000
_cell_length_c 6.87704000
_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
],
[
2.8075398243227485,
1.985230448229903,
4.862801619999999
],
[
4.2113097364841225,
2.977845672344855,
7.294202429999999
],
[
1.403769912161374,
0.9926152241149522,
2.43140081
]
] | [
[
4.2113097364841225,
0,
2.4314008099999995
],
[
1.4037699121613731,
3.970460896459807,
2.43140081
],
[
0,
0,
4.862801619999999
]
] | [
71,
83,
46,
46
] | [
1,
1,
1
] | -0.735845 | 0 | 0.076521 | 225 | 225 | [
"Bi",
"Lu",
"Pd"
] |
mp-1223086 | mp-1223086 | La2YC6 | # generated using pymatgen
data_La2YC6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22672566
_cell_length_b 4.22672566
_cell_length_c 10.11130282
_cell_angle_alpha 82.49266706
_cell_angle_beta 82.49266706
_cell_angle_gamma 53.87165361
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2YC6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53637400
_cell_length_b 3.82934800
_cell_length_c 10.11130282
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.42715296
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9146740006406586,
1.2333334489463559,
6.595705182864305
],
[
-1.0391192968333504e-15,
2.4941684065828063,
2.963362910592914
],
[
0,
0,
0
],
[
-1.2725210528693867e-15,
1.966212498769366,
8.617326825943321
],
[
1.9146740006406584,
3.232541794... | [
[
3.829348001281318,
0,
2.3447993862952406e-16
],
[
-1.91467400064066,
3.7275018555291615,
-0.552234726542783
],
[
0,
0,
10.11130282
]
] | [
57,
57,
39,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.165496 | 0 | 0.028005 | 12 | 12 | [
"C",
"La",
"Y"
] |
mp-1187989 | mp-1187989 | Yb3Mg | # generated using pymatgen
data_Yb3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34831435
_cell_length_b 7.34831435
_cell_length_c 6.00606700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000313
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34831435
_cell_length_b 7.34831435
_cell_length_c 6.00606700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.504550250000001,
5.282249806692653,
-1.8008106934625718
],
[
4.504550250000001,
5.282249806692653,
1.800811270588578
],
[
4.50455025,
2.1631537893725103,
1.181705097567033e-7
],
[
1.5015167500000015,
4.2006729120063975,
3.674157404477748
],
[
1... | [
[
6.006067,
0,
3.677655363507273e-16
],
[
2.4364347714294826e-15,
6.363826701378908,
-3.674156827351742
],
[
0,
0,
7.34831435
]
] | [
70,
70,
70,
70,
70,
70,
12,
12
] | [
1,
1,
1
] | 0.000045 | 0 | 0.03173 | 194 | 194 | [
"Mg",
"Yb"
] |
mp-1102449 | mp-1102449 | SmAlAu | # generated using pymatgen
data_SmAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56998900
_cell_length_b 7.42474100
_cell_length_c 7.78104900
_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_SmAlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56998900
_cell_length_b 7.42474100
_cell_length_c 7.78104900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.14249725,
0.057445221117,
2.3635558821419997
],
[
1.1424972499999997,
3.769815721117,
1.5269686178580004
],
[
3.4274917499999993,
7.367295778883,
5.417493117858001
],
[
3.4274917499999993,
3.6549252788830002,
6.254080382142001
],
[
1.14249725,
... | [
[
4.569989,
0,
2.7983112004943066e-16
],
[
-4.546342650074059e-16,
7.424741,
4.546342650074059e-16
],
[
0,
0,
7.781049
]
] | [
62,
62,
62,
62,
13,
13,
13,
13,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.763601 | 0 | 0 | 62 | 62 | [
"Al",
"Au",
"Sm"
] |
mp-753920 | mp-753920 | Tm2SeO2 | # generated using pymatgen
data_Tm2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78368000
_cell_length_b 3.78368000
_cell_length_c 6.75352100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tm2SeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78368000
_cell_length_b 3.78368000
_cell_length_c 6.75352100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8918400000000004,
1.0922543332637016,
1.404205593362002
],
[
-2.1403915676880096e-16,
2.1845086665274036,
5.349315406638001
],
[
0,
0,
3.3767605
],
[
1.8918400000000004,
1.0922543332637016,
5.905886579290001
],
[
-2.1403915676880096e-16,
2.... | [
[
3.783680000000001,
0,
1.0718293108126356e-15
],
[
-1.8918400000000015,
3.2767629997911047,
2.316835800498929e-16
],
[
0,
0,
6.753521
]
] | [
69,
69,
34,
8,
8
] | [
1,
1,
1
] | -3.521177 | 2.1129 | 0 | 164 | 164 | [
"Tm",
"Se",
"O"
] |
mp-1285181 | mp-1285181 | Li2CrNiO4 | # generated using pymatgen
data_Li2CrNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12710931
_cell_length_b 5.76286700
_cell_length_c 5.12711925
_cell_angle_alpha 89.99963043
_cell_angle_beta 68.43970542
_cell_angle_gamma 89.99989023
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2CrNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76666973
_cell_length_b 8.47907563
_cell_length_c 5.76286700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.5635532961149665,
0.000009536763473535379,
4.3224161933118275
],
[
6.069143112342369,
2.384157489756616,
1.440459877303006
],
[
3.505590866695726,
2.3841765632835634,
5.762828264640398
],
[
7.011218673624947,
4.768381736857547,
2.881413657703257
],
... | [
[
5.1271093099905904,
0,
-0.000009822761706161114
],
[
1.8841144907436662,
4.768381736857548,
-0.00003307101286035067
],
[
0,
0,
5.762867
]
] | [
3,
3,
3,
3,
24,
24,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.917179 | 0 | 0.079577 | 21 | 21 | [
"Cr",
"Li",
"Ni",
"O"
] |
mp-755817 | mp-755817 | Li8MnO6 | # generated using pymatgen
data_Li8MnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40003800
_cell_length_b 5.86014695
_cell_length_c 5.40002047
_cell_angle_alpha 117.43494996
_cell_angle_beta 59.99992772
_cell_angle_gamma 117.43490275
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li8MnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40003067
_cell_length_b 5.40003067
_cell_length_c 14.88594501
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0266982081046265,
2.276248817330144,
3.914073774730436
],
[
1.8042860034992922,
3.406308952542089,
5.946306158061984
],
[
2.5183727659769413,
0.43542168928600844,
5.265395079368086
],
[
4.305396446457391,
2.9356543075386012,
3.4267534356300344
],
[... | [
[
4.792713193402075,
0,
2.488033489974298
],
[
1.7505618305457644,
4.461562076418721,
2.48802112909594
],
[
0,
0,
5.860157823593092
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
25,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.078989 | 1.7967 | 0.030015 | 148 | 148 | [
"Li",
"Mn",
"O"
] |
mp-754830 | mp-754830 | Mn6O7F5 | # generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67097100
_cell_length_b 5.61875789
_cell_length_c 7.72329965
_cell_angle_alpha 85.77222850
_cell_angle_beta 88.94257971
_cell_angle_gamma 88.14898234
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67097100
_cell_length_b 5.61875789
_cell_length_c 7.72329965
_cell_angle_alpha 85.77222850
_cell_angle_beta 88.94257971
_cell_angle_gamma 88.14898234
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.424401068986484,
2.803947164059355,
7.970549858575895
],
[
2.654566995595399,
4.71899049708174,
5.47611287505787
],
[
2.263593742999481,
0.953648733953512,
2.8004842930312885
],
[
0.09457353733751356,
1.837618286489662,
5.436984551111625
],
[
4... | [
[
4.670175546380131,
0,
0.08620005124155468
],
[
0.1738753518652769,
5.600770148489831,
0.4142237707280628
],
[
0,
0,
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]
] | [
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25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.21579 | 0 | 0.074413 | 1 | 1 | [
"F",
"Mn",
"O"
] |
mp-1113614 | mp-1113614 | Cs2AlAgF6 | # generated using pymatgen
data_Cs2AlAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26518104
_cell_length_b 6.26518104
_cell_length_c 6.26518104
_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_Cs2AlAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86030400
_cell_length_b 8.86030400
_cell_length_c 8.86030400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8086019799828696,
1.2788747245133034,
3.13259052
],
[
5.42580593994861,
3.83662417353991,
9.39777156
],
[
0,
0,
0
],
[
3.6172039599657406,
2.557749449026607,
6.26518104
],
[
2.566315779496694,
4.043929766383516,
4.444989318354001
],
... | [
[
5.425805939948609,
0,
3.132590519999999
],
[
1.8086019799828696,
5.115498898053214,
3.1325905200000004
],
[
0,
0,
6.26518104
]
] | [
55,
55,
13,
47,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.039053 | 3.4975 | 0 | 225 | 225 | [
"Ag",
"Al",
"Cs",
"F"
] |
mp-1080141 | mp-1080141 | Cs2Ni3S4 | # generated using pymatgen
data_Cs2Ni3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88206699
_cell_length_b 5.88206699
_cell_length_c 7.93044496
_cell_angle_alpha 101.03074815
_cell_angle_beta 101.03074815
_cell_angle_gamma 118.95132915
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Cs2Ni3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97505400
_cell_length_b 10.13378399
_cell_length_c 14.69239799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.8990064723950552,
1.645991142395921,
4.611764520214897
],
[
1.7540883076123082,
3.21156065719777,
1.067780872345244
],
[
0,
0,
0
],
[
2.8866968519452225,
1.088058616687287e-16,
-0.5627248916490669
],
[
4.213244241948904,
2.4287758997968454,... | [
[
5.773393703890445,
0,
-1.125449783298134
],
[
-3.1202989238830825,
4.857551799593692,
-1.1254497832981343
],
[
0,
0,
7.930444959156409
]
] | [
55,
55,
28,
28,
28,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.961903 | 1.0289 | 0.005608 | 69 | 69 | [
"Cs",
"Ni",
"S"
] |
mp-10194 | mp-10194 | LuSbPt | # generated using pymatgen
data_LuSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62060765
_cell_length_b 4.62060765
_cell_length_c 4.62060765
_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_LuSbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53452601
_cell_length_b 6.53452601
_cell_length_c 6.53452601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.667709070547145,
1.8863551740167477,
4.620607649999999
],
[
0,
0,
0
],
[
4.001563605820717,
2.8295327610251206,
6.930911474999999
]
] | [
[
4.001563605820716,
0,
2.3103038249999996
],
[
1.3338545352735731,
3.7727103480334945,
2.3103038249999996
],
[
0,
0,
4.62060765
]
] | [
71,
51,
78
] | [
1,
1,
1
] | -1.268374 | 0.1807 | 0 | 216 | 216 | [
"Lu",
"Sb",
"Pt"
] |
mp-27445 | mp-27445 | As(IF2)3 | # generated using pymatgen
data_As(IF2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07160600
_cell_length_b 8.28710990
_cell_length_c 10.61324471
_cell_angle_alpha 90.43256108
_cell_angle_beta 101.66374192
_cell_angle_gamma 97.79991023
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_As(IF2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07160600
_cell_length_b 8.28710990
_cell_length_c 10.61324471
_cell_angle_alpha 90.43256108
_cell_angle_beta 101.66374192
_cell_angle_gamma 97.79991023
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.3882613220928866,
6.36630334103895,
7.825646698757774
],
[
2.396666489819658,
1.8387954622013682,
1.497552222914175
],
[
3.726318990389021,
6.307817396769453,
3.9191499003388923
],
[
1.0586088215235232,
1.8972814064708652,
5.404049021333057
],
[
... | [
[
5.946233061506866,
0,
-1.2274818929331248
],
[
-1.161305249594321,
8.205098803240318,
-0.06256389539492681
],
[
0,
0,
10.61324471
]
] | [
33,
33,
53,
53,
53,
53,
53,
53,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.729417 | 1.3464 | 0 | 2 | 2 | [
"As",
"F",
"I"
] |
mp-865028 | mp-865028 | AcTlTe2 | # generated using pymatgen
data_AcTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75943423
_cell_length_b 5.75943423
_cell_length_c 5.75943423
_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_AcTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14507000
_cell_length_b 8.14507000
_cell_length_c 8.14507000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.325210903070445,
2.3512791784365557,
5.759434230000001
],
[
0,
0,
0
],
[
1.662605451535222,
1.1756395892182765,
2.879717115
],
[
4.987816354605667,
3.526918767654833,
8.639151345000002
]
] | [
[
4.987816354605667,
0,
2.8797171150000005
],
[
1.6626054515352224,
4.70255835687311,
2.8797171150000005
],
[
0,
0,
5.75943423
]
] | [
89,
81,
52,
52
] | [
1,
1,
1
] | -1.253612 | 0.9108 | 0 | 225 | 225 | [
"Ac",
"Tl",
"Te"
] |
mp-42227 | mp-42227 | Cs2ZrTlOF5 | # generated using pymatgen
data_Cs2ZrTlOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81961677
_cell_length_b 6.81961677
_cell_length_c 6.81961677
_cell_angle_alpha 119.61822145
_cell_angle_beta 119.61822145
_cell_angle_gamma 90.66254167
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Cs2ZrTlOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85893200
_cell_length_b 6.85893200
_cell_length_c 9.58847200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.02942619986945226,
4.174710273175904,
-0.050577771329729515
],
[
1.9903166969429917,
1.3854187735381003,
3.398659168694324
],
[
-3.8472593116962965,
5.472578765123373,
6.612671744893489
],
[
3.9164142301068248,
2.8621868436893387,
0.08808150682036027
... | [
[
5.928550639430885,
0,
-3.3703798296321783
],
[
-3.9217809941470794,
5.578582999275608,
-0.07885711004810587
],
[
0,
0,
6.81961677
]
] | [
55,
55,
40,
81,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.170855 | 4.2386 | 0.016829 | 107 | 107 | [
"Cs",
"F",
"O",
"Tl",
"Zr"
] |
mp-931 | mp-931 | ThP | # generated using pymatgen
data_ThP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14167008
_cell_length_b 4.14167008
_cell_length_c 4.14167008
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThP... | # generated using pymatgen
data_ThP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85720600
_cell_length_b 5.85720600
_cell_length_c 5.85720600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThP... | [
[
2.3911943355826186,
1.6908297298253305,
4.141670079999999
],
[
0,
0,
0
]
] | [
[
3.586791503373929,
0,
2.07083504
],
[
1.1955971677913086,
3.381659459650662,
2.0708350400000004
],
[
0,
0,
4.14167008
]
] | [
90,
15
] | [
1,
1,
1
] | -1.553483 | 0 | 0 | 225 | 225 | [
"Th",
"P"
] |
mp-1226338 | mp-1226338 | CrNi3 | # generated using pymatgen
data_CrNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31154279
_cell_length_b 8.31154279
_cell_length_c 8.31154287
_cell_angle_alpha 17.30817166
_cell_angle_beta 17.30817166
_cell_angle_gamma 17.30817821
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CrNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50125307
_cell_length_b 2.50125307
_cell_length_c 24.55538415
_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
],
[
0.9220810235308216,
0.5405860606867448,
2.2532494177508267
],
[
1.8402606943895377,
1.0788848854164068,
4.532131658155162
],
[
2.7584403652482536,
1.6171837101460687,
6.811013898559501
]
] | [
[
2.4727757502882346,
0,
0.3763602231551619
],
[
1.2077456384908407,
2.1577697708328136,
0.3763602231551619
],
[
0,
0,
8.31154287
]
] | [
24,
28,
28,
28
] | [
1,
1,
1
] | 0.054795 | 0 | 0.068634 | 166 | 166 | [
"Cr",
"Ni"
] |
mp-1228784 | mp-1228784 | Ba10IBr4N5 | # generated using pymatgen
data_Ba10IBr4N5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20880384
_cell_length_b 4.20880384
_cell_length_c 40.31737107
_cell_angle_alpha 92.99196495
_cell_angle_beta 92.99196495
_cell_angle_gamma 60.00000250
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba10IBr4N5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20880392
_cell_length_b 4.20880392
_cell_length_c 120.73223100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.541897635754243,
0.8918363540298992,
10.817055360169011
],
[
4.05630756969173,
2.346175563080209,
3.0275449128321674
],
[
0.29727463915773317,
0.1719441837021165,
34.6298122210429
],
[
2.8116845730952202,
1.626283392752426,
26.84022113896392
],
[
... | [
[
4.203066669772583,
0,
0.2196823457757849
],
[
2.0957920897937514,
3.643271187670653,
0.2196823457757849
],
[
0,
0,
40.31737107
]
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
53,
35,
35,
35,
35,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.367165 | 1.1259 | 0 | 166 | 166 | [
"Ba",
"Br",
"I",
"N"
] |
mp-6968 | mp-6968 | Cs2KCuF6 | # generated using pymatgen
data_Cs2KCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44874738
_cell_length_b 6.44874738
_cell_length_c 6.44874738
_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_Cs2KCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11990601
_cell_length_b 9.11990601
_cell_length_c 9.11990601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.861593017889447,
1.3163450467591569,
3.22437369
],
[
5.584779053668342,
3.9490351402774726,
9.673121069999999
],
[
3.7231860357788946,
2.632690093518315,
6.44874738
],
[
0,
0,
0
],
[
4.790117118935839,
1.12382168560035,
4.60076853579768... | [
[
5.584779053668342,
0,
3.2243736899999993
],
[
1.8615930178894469,
5.26538018703663,
3.2243736900000006
],
[
0,
0,
6.4487473799999995
]
] | [
55,
55,
19,
29,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.576901 | 0.9406 | 0 | 225 | 225 | [
"Cs",
"K",
"Cu",
"F"
] |
mp-756362 | mp-756362 | LiCrO2 | # generated using pymatgen
data_LiCrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91869894
_cell_length_b 5.91868855
_cell_length_c 5.91868709
_cell_angle_alpha 119.86643727
_cell_angle_beta 60.13370063
_cell_angle_gamma 89.76838800
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37591611
_cell_length_b 8.37591611
_cell_length_c 8.37591611
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.705941732146937,
2.41813753457092,
-0.012196309364429102
],
[
2.566257500159759,
0.00047391040919710444,
-1.4737576312044467
],
[
0.860269742385317,
2.417803862956281,
-1.4856968772521983
],
[
3.42625121915465,
2.4179779524943545,
-0.00037399786454514... | [
[
5.132619263590276,
0,
-2.9473875969955334
],
[
-3.4125070905718617,
4.835820502014651,
-0.0239190752630178
],
[
0,
0,
5.91868709
]
] | [
3,
3,
3,
3,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.407066 | 3.0611 | 0.001556 | 227 | 227 | [
"Cr",
"Li",
"O"
] |
mp-2825 | mp-2825 | ErPd3 | # generated using pymatgen
data_ErPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10978700
_cell_length_b 4.10978700
_cell_length_c 4.10978700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_ErPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10978700
_cell_length_b 4.10978700
_cell_length_c 4.10978700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
0,
0,
0
],
[
2.0548935,
0,
2.0548935
],
[
-1.2582593736818507e-16,
2.0548935,
2.0548935
],
[
2.0548935,
2.0548935,
2.5165187473637014e-16
]
] | [
[
4.109787,
0,
2.5165187473637014e-16
],
[
-2.5165187473637014e-16,
4.109787,
2.5165187473637014e-16
],
[
0,
0,
4.109787
]
] | [
68,
46,
46,
46
] | [
1,
1,
1
] | -0.916261 | 0 | 0 | 221 | 221 | [
"Er",
"Pd"
] |
mp-10418 | mp-10418 | RbSbO2 | # generated using pymatgen
data_RbSbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20979984
_cell_length_b 6.20979984
_cell_length_c 5.67690963
_cell_angle_alpha 68.68928354
_cell_angle_beta 68.68928354
_cell_angle_gamma 98.35085067
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbSbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11925400
_cell_length_b 9.39809400
_cell_length_c 5.67690963
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.77362465
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.975704219749331,
1.9579259463297356,
2.1224504722128845
],
[
-0.4612222302550961,
3.5240189194855893,
1.1223394269261946
],
[
1.0867838428044507,
0.46515398575416184,
5.0905764865188505
],
[
1.4276981466897851,
5.016790880061163,
-1.8457865873797719
... | [
[
5.288741111196538,
0,
-2.0631336374375624
],
[
-2.7742591217023027,
5.481944865815325,
-0.9018763034233583
],
[
0,
0,
6.20979984
]
] | [
37,
37,
51,
51,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.864374 | 2.2766 | 0 | 15 | 15 | [
"O",
"Rb",
"Sb"
] |
mp-1208590 | mp-1208590 | TaInSe2 | # generated using pymatgen
data_TaInSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48543676
_cell_length_b 3.48543676
_cell_length_c 8.79727300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001448
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaInSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48543676
_cell_length_b 3.48543676
_cell_length_c 8.79727300
_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
],
[
0,
0,
4.3986365
],
[
3.8911703499494857e-16,
2.012317998438133,
7.125184118163
],
[
3.8911703499494857e-16,
2.012317998438133,
1.672088881837001
]
] | [
[
3.4854359971594255,
0,
9.873436608584599e-16
],
[
-1.742717998579712,
3.018476997657199,
2.1342144858822604e-16
],
[
0,
0,
8.797273
]
] | [
73,
49,
34,
34
] | [
1,
1,
1
] | -0.86271 | 0 | 0.013025 | 187 | 187 | [
"In",
"Se",
"Ta"
] |
mp-756546 | mp-756546 | ScVO3 | # generated using pymatgen
data_ScVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40277200
_cell_length_b 7.81713000
_cell_length_c 5.10902500
_cell_angle_alpha 89.99944111
_cell_angle_beta 90.00002182
_cell_angle_gamma 90.00006846
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_ScVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10902500
_cell_length_b 5.40277200
_cell_length_c 7.81713000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0.09660462238521131,
5.071528048676012,
1.9542719831216981
],
[
2.651112789694314,
3.032619145773615,
5.862817446189102
],
[
2.4578897164833813,
2.370152854222136,
1.9542457223009198
],
[
5.012402992823656,
0.3312277430037389,
5.8627990024291226
],
[... | [
[
5.109024999756939,
0,
-0.000049835834443803056
],
[
-0.000002057479244912043,
5.4027719999957515,
0.000006455515124289313
],
[
0,
0,
7.817129999999999
]
] | [
21,
21,
21,
21,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.202248 | 1.5093 | 0.049392 | 62 | 62 | [
"O",
"Sc",
"V"
] |
mp-1023940 | mp-1023940 | MoSe2 | # generated using pymatgen
data_MoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32694845
_cell_length_b 3.32694845
_cell_length_c 25.45142300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000887
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32694845
_cell_length_b 3.32694845
_cell_length_c 25.45142300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.6048370032965363e-16,
1.9208146690287076,
21.588558725598
],
[
1.663474001978001,
0.9604073345143538,
3.8628642744020025
],
[
1.663474001978001,
0.9604073345143538,
19.915967560307
],
[
-1.6048370032965363e-16,
1.9208146690287076,
2.190247657688004
... | [
[
3.3269480039560015,
0,
9.424476663432516e-16
],
[
-1.6634740019780014,
2.8812220035430616,
2.0371683851103738e-16
],
[
0,
0,
25.451423
]
] | [
42,
42,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.987351 | 1.4242 | 0.000371 | 164 | 164 | [
"Mo",
"Se"
] |
mp-33392 | mp-33392 | Sr(CeS2)2 | # generated using pymatgen
data_Sr(CeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52804781
_cell_length_b 7.52804781
_cell_length_c 7.52804781
_cell_angle_alpha 109.49661837
_cell_angle_beta 109.49661837
_cell_angle_gamma 109.42043709
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sr(CeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68991601
_cell_length_b 8.68991601
_cell_length_c 8.69808801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.6603156532145156,
1.536896434209498,
3.7640239048195063
],
[
5.320631306429031,
3.073792868418996,
-3.6098810207984057e-10
],
[
3.1077170608875195,
5.379137519733243,
-2.5023835463819046
],
[
2.6641271287492887,
0.005163972018943359,
-0.005392775661943... | [
[
7.096398514417596,
0,
-2.512495167176975
],
[
-3.55153441597713,
6.147585736837992,
-2.5030574763680256
],
[
0,
0,
7.52804781
]
] | [
38,
38,
58,
58,
58,
58,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.322668 | 0 | 0.024825 | 122 | 122 | [
"Ce",
"S",
"Sr"
] |
mp-972170 | mp-972170 | TbY3 | # generated using pymatgen
data_TbY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21271621
_cell_length_b 6.21271621
_cell_length_c 6.21271621
_cell_angle_alpha 131.94074165
_cell_angle_beta 131.94074165
_cell_angle_gamma 70.32263513
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05974800
_cell_length_b 5.05974800
_cell_length_c 10.15821200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
3.2362799573066225,
1.1322558048900362,
1.045983142810297
],
[
0.4663499783690331,
3.3967674146701086,
1.0459831432756759
],
[
1.8513149678378278,
2.2645116097800724,
-2.0603749619570135
]
] | [
[
4.621244946775417,
0,
-2.0603749624223924
],
[
-0.9186150110997612,
4.529023219560144,
-2.0603749614916342
],
[
0,
0,
6.21271621
]
] | [
65,
39,
39,
39
] | [
1,
1,
1
] | 0.025768 | 0 | 0.025768 | 139 | 139 | [
"Tb",
"Y"
] |
mp-1079298 | mp-1079298 | NaTl | # generated using pymatgen
data_NaTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30398187
_cell_length_b 5.30398187
_cell_length_c 10.33023300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999834
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30398187
_cell_length_b 5.30398187
_cell_length_c 10.33023300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6519910015408157,
1.5311276674049115,
5.972827088037001
],
[
-6.403759745840189e-16,
3.0622553348098234,
4.357405911963001
],
[
-6.403759745840189e-16,
3.0622553348098234,
0.807710588036999
],
[
2.6519910015408157,
1.5311276674049115,
9.522522411963001... | [
[
5.303982003081631,
0,
1.5024958175441914e-15
],
[
-2.6519910015408166,
4.593383002214734,
3.247752209915547e-16
],
[
0,
0,
10.330233
]
] | [
11,
11,
11,
11,
81,
81,
81,
81
] | [
1,
1,
1
] | -0.050378 | 0 | 0.0623 | 194 | 194 | [
"Na",
"Tl"
] |
mp-1185385 | mp-1185385 | LiLuTl2 | # generated using pymatgen
data_LiLuTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13458660
_cell_length_b 5.13458660
_cell_length_c 5.13458660
_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_LiLuTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26140201
_cell_length_b 7.26140201
_cell_length_c 7.26140201
_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
],
[
2.9644549556874455,
2.096186201688657,
5.1345866
],
[
4.446682433531167,
3.1442793025329867,
7.701879899999999
],
[
1.4822274778437223,
1.048093100844329,
2.5672932999999984
]
] | [
[
4.446682433531167,
0,
2.5672933000000002
],
[
1.4822274778437223,
4.192372403377316,
2.5672933
],
[
0,
0,
5.134586599999999
]
] | [
3,
71,
81,
81
] | [
1,
1,
1
] | -0.283863 | 0 | 0 | 225 | 225 | [
"Li",
"Lu",
"Tl"
] |
mp-19943 | mp-19943 | YCuSb2 | # generated using pymatgen
data_YCuSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31963100
_cell_length_b 4.31963100
_cell_length_c 9.85199000
_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_YCuSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31963100
_cell_length_b 4.31963100
_cell_length_c 9.85199000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3225055694119201e-16,
2.1598155,
7.37811590304
],
[
2.1598155,
0,
2.4738740969600004
],
[
2.1598155,
2.1598155,
4.925995
],
[
0,
0,
4.925995
],
[
2.1598155,
2.1598155,
2.6450111388238403e-16
],
[
0,
0,
0
],
[
-1... | [
[
4.319631,
0,
2.6450111388238403e-16
],
[
-2.6450111388238403e-16,
4.319631,
2.6450111388238403e-16
],
[
0,
0,
9.85199
]
] | [
39,
39,
29,
29,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.71188 | 0 | 0 | 129 | 129 | [
"Y",
"Cu",
"Sb"
] |
mp-560959 | mp-560959 | KTl2MoF6 | # generated using pymatgen
data_KTl2MoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55260156
_cell_length_b 6.55260156
_cell_length_c 6.55260156
_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_KTl2MoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.26677799
_cell_length_b 9.26677799
_cell_length_c 9.26677799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.783146274558363,
2.6750883849608433,
6.552601560000002
],
[
1.8915731372791822,
1.3375441924804234,
3.2763007800000032
],
[
5.674719411837544,
4.012632577441264,
9.82890234
],
[
0,
0,
0
],
[
4.818090251450471,
1.2114565765436784,
4.7600... | [
[
5.674719411837544,
0,
3.2763007799999997
],
[
1.891573137279181,
5.350176769921684,
3.276300780000001
],
[
0,
0,
6.55260156
]
] | [
19,
81,
81,
42,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.540305 | 2.5946 | 0 | 225 | 225 | [
"K",
"Tl",
"Mo",
"F"
] |
mp-775296 | mp-775296 | TiMnO4 | # generated using pymatgen
data_TiMnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78243660
_cell_length_b 3.78244205
_cell_length_c 9.54131888
_cell_angle_alpha 90.00007058
_cell_angle_beta 90.00003338
_cell_angle_gamma 89.99997849
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiMnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78243932
_cell_length_b 3.78243932
_cell_length_c 9.54131888
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.100004257010951e-7,
1.8912182999995457,
2.38528091159902
],
[
1.8912134601158852,
0.000003782436600107858,
7.156053619532251
],
[
1.8912444296512911,
1.8912182999995457,
4.77064646713956
],
[
0.0000014199937513979332,
3.7824176878160913,
9.541268969803... | [
[
3.78244204999713,
0,
-0.000004659414047949923
],
[
0.0000014200008514021903,
3.7824365999990914,
-0.000002203613159427089
],
[
0,
0,
9.54131888
]
] | [
22,
22,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.600586 | 0.2933 | 0.053143 | 119 | 119 | [
"Ti",
"Mn",
"O"
] |
mp-11240 | mp-11240 | DyAu | # generated using pymatgen
data_DyAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60669200
_cell_length_b 3.60669200
_cell_length_c 3.60669200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy... | # generated using pymatgen
data_DyAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60669200
_cell_length_b 3.60669200
_cell_length_c 3.60669200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy... | [
[
1.803346,
1.803346,
1.8033460000000001
],
[
0,
0,
0
]
] | [
[
3.606692,
0,
2.2084619066551826e-16
],
[
-2.2084619066551826e-16,
3.606692,
2.2084619066551826e-16
],
[
0,
0,
3.606692
]
] | [
66,
79
] | [
1,
1,
1
] | -0.865418 | 0 | 0.018197 | 221 | 221 | [
"Au",
"Dy"
] |
mp-5566 | mp-5566 | KCuF3 | # generated using pymatgen
data_KCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06858400
_cell_length_b 4.06858400
_cell_length_c 4.06858400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06858400
_cell_length_b 4.06858400
_cell_length_c 4.06858400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
2.034292,
2.034292,
2.0342920000000007
],
[
0,
0,
0
],
[
2.034292,
0,
1.2456445931655338e-16
],
[
0,
0,
2.034292
],
[
-1.2456445931655338e-16,
2.034292,
1.2456445931655338e-16
]
] | [
[
4.068584,
0,
2.4912891863310675e-16
],
[
-2.4912891863310675e-16,
4.068584,
2.4912891863310675e-16
],
[
0,
0,
4.068584
]
] | [
19,
29,
9,
9,
9
] | [
1,
1,
1
] | -2.359869 | 0 | 0 | 221 | 221 | [
"K",
"Cu",
"F"
] |
mp-1180557 | mp-1180557 | LiTb5Sn3 | # generated using pymatgen
data_LiTb5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.24900003
_cell_length_b 9.24900003
_cell_length_c 6.63488700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000025
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiTb5Sn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.24900003
_cell_length_b 9.24900003
_cell_length_c 6.63488700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.3174435,
0,
2.0313482818135963e-16
],
[
0,
0,
0
],
[
4.976165250000001,
2.2153054794999503,
7.969992821517512
],
[
4.976165250000002,
5.794563485904897,
3.3454928221349736
],
[
4.97616525,
1.0917347910725842e-16,
2.5580144362971597
],... | [
[
6.634887,
0,
4.0626965636271926e-16
],
[
3.0666333603455385e-15,
8.009868965404847,
-4.624499980050352
],
[
0,
0,
9.24900003
]
] | [
3,
3,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.579963 | 0 | 0.061868 | 193 | 193 | [
"Li",
"Sn",
"Tb"
] |
mp-27725 | mp-27725 | AuI | # generated using pymatgen
data_AuI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60530200
_cell_length_b 4.60530200
_cell_length_c 15.00921400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Au... | # generated using pymatgen
data_AuI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60530200
_cell_length_b 4.60530200
_cell_length_c 15.00921400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Au... | [
[
3.4539765,
1.1513255,
11.2569105
],
[
1.1513255,
1.1513255,
3.7523035
],
[
3.4539765,
3.4539765,
3.7523035000000005
],
[
1.1513254999999998,
3.4539765,
11.2569105
],
[
-1.409967088351726e-16,
2.302651,
9.195680132166
],
[
-1.40996... | [
[
4.605302,
0,
2.819934176703452e-16
],
[
-2.819934176703452e-16,
4.605302,
2.819934176703452e-16
],
[
0,
0,
15.009214
]
] | [
79,
79,
79,
79,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.265866 | 2.0942 | 0 | 138 | 138 | [
"Au",
"I"
] |
mp-1147708 | mp-1147708 | P2S3 | # generated using pymatgen
data_P2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68837500
_cell_length_b 10.65268600
_cell_length_c 25.80630600
_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_P2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68837500
_cell_length_b 10.65268600
_cell_length_c 25.80630600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1288995772499995,
9.082267029879999,
12.267208201242
],
[
0.7847120772499995,
6.896761970119999,
13.539097798758
],
[
0.7847120772499997,
3.7559240298799996,
13.539097798757998
],
[
3.12889957725,
1.5704189701199998,
12.267208201242
],
[
4.6014... | [
[
4.688375,
0,
2.870801718476236e-16
],
[
-6.52288890611091e-16,
10.652686,
6.52288890611091e-16
],
[
0,
0,
25.806306
]
] | [
15,
15,
15,
15,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.448055 | 2.5027 | 0.026662 | 31 | 31 | [
"P",
"S"
] |
mp-23314 | mp-23314 | Pr4Bi3 | # generated using pymatgen
data_Pr4Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46573088
_cell_length_b 8.46573088
_cell_length_c 8.46573088
_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_Pr4Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.77538401
_cell_length_b 9.77538401
_cell_length_c 9.77538401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4239049416316014,
5.930377317877416,
-1.8117990386404996
],
[
-1.9953919047031736,
3.4561201591913635,
4.024441967957481
],
[
3.4239049416316027,
0.9818630005053116,
2.421066401359501
],
[
1.1337577355494874,
2.4958094119604727e-16,
8.064886988385158
... | [
[
7.981567618812693,
0,
-2.8219102945844807
],
[
-3.9907838094063477,
6.912240318382728,
-2.82191029270776
],
[
0,
0,
8.46573088
]
] | [
59,
59,
59,
59,
59,
59,
59,
59,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.841883 | 0 | 0.010746 | 220 | 220 | [
"Bi",
"Pr"
] |
mp-18888 | mp-18888 | Sr2CdWO6 | # generated using pymatgen
data_Sr2CdWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82887700
_cell_length_b 6.06382400
_cell_length_c 8.33515900
_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_Sr2CdWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82887700
_cell_length_b 6.06382400
_cell_length_c 8.33515900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9144384999999997,
4.791657980096001,
6.3677614102760005
],
[
2.9144384999999997,
4.791657980096001,
1.9673975897240006
],
[
-7.789770221297308e-17,
1.2721660199040001,
6.134977089724001
],
[
-7.789770221297308e-17,
1.2721660199040001,
2.200181910276
... | [
[
5.828877,
0,
3.5691577803368137e-16
],
[
-3.71302132609645e-16,
6.063824,
3.71302132609645e-16
],
[
0,
0,
8.335159
]
] | [
38,
38,
38,
38,
48,
48,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.544599 | 3.5238 | 0.078261 | 59 | 59 | [
"Cd",
"O",
"Sr",
"W"
] |
mp-755778 | mp-755778 | V4CrCoO12 | # generated using pymatgen
data_V4CrCoO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75527080
_cell_length_b 6.75527080
_cell_length_c 5.81198409
_cell_angle_alpha 75.27768360
_cell_angle_beta 75.27768360
_cell_angle_gamma 84.48882039
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_V4CrCoO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.00163400
_cell_length_b 9.08306400
_cell_length_c 5.81198409
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.07766614
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.162425520228352,
2.5619705638114443,
3.1046488725290757
],
[
3.0930543193325266,
1.3065396243222722,
3.4902711506537756
],
[
1.3611919032865551,
5.180123461122827,
4.6427111197854645
],
[
3.8285322408312017,
3.98556324605095,
6.548257893127419
],
[... | [
[
5.621169922306575,
0,
1.4770266642715075
],
[
1.6045513172935615,
6.529792364009381,
0.6487760279394729
],
[
0,
0,
6.755270800000001
]
] | [
23,
23,
23,
23,
24,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.204474 | 0.1369 | 0.065514 | 5 | 5 | [
"Co",
"Cr",
"O",
"V"
] |
mp-1217154 | mp-1217154 | TiFe3Bi3PbO12 | # generated using pymatgen
data_TiFe3Bi3PbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45139400
_cell_length_b 6.00198362
_cell_length_c 9.69780998
_cell_angle_alpha 84.28633053
_cell_angle_beta 105.52190151
_cell_angle_gamma 114.75664477
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_TiFe3Bi3PbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45139400
_cell_length_b 6.00198362
_cell_length_c 9.69780998
_cell_angle_alpha 84.28633053
_cell_angle_beta 105.52190151
_cell_angle_gamma 114.75664477
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
4.975379744889287,
2.7909741427856054,
1.4524822524083347
],
[
1.840358181552854,
1.400029489811839,
2.837387192713178
],
[
2.99916257165121,
4.187771893998178,
8.045916426709647
],
[
3.771710164204747,
0.01687806819886507,
6.00565435133207
],
[
... | [
[
5.252572011936016,
0,
1.4588296002831957
],
[
2.4426011827739753,
5.449812140414716,
0.597540350811442
],
[
0,
0,
9.69780998
]
] | [
22,
26,
26,
26,
83,
83,
83,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.910035 | 2.0919 | 0.030913 | 1 | 1 | [
"Bi",
"Fe",
"O",
"Pb",
"Ti"
] |
mp-1187911 | mp-1187911 | ZnGaCo2 | # generated using pymatgen
data_ZnGaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07148549
_cell_length_b 4.07148549
_cell_length_c 4.07148549
_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_ZnGaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75795000
_cell_length_b 5.75795000
_cell_length_c 5.75795000
_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
],
[
2.3506732436531546,
1.6621769909409225,
4.07148549
],
[
1.1753366218265773,
0.8310884954704612,
2.0357427449999994
],
[
3.5260098654797325,
2.4932654864113846,
6.107228235
]
] | [
[
3.5260098654797325,
0,
2.0357427450000003
],
[
1.1753366218265773,
3.324353981881846,
2.035742745
],
[
0,
0,
4.07148549
]
] | [
30,
31,
27,
27
] | [
1,
1,
1
] | -0.17733 | 0 | 0 | 225 | 225 | [
"Co",
"Ga",
"Zn"
] |
mp-1112124 | mp-1112124 | Cs2RbPrCl6 | # generated using pymatgen
data_Cs2RbPrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34556697
_cell_length_b 8.34556697
_cell_length_c 8.34556697
_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_Cs2RbPrCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.80241399
_cell_length_b 11.80241399
_cell_length_c 11.80241399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.409157668334774,
1.7035317242270884,
4.172783484999998
],
[
7.227473005004323,
5.11059517268127,
12.518350454999998
],
[
4.8183153366695475,
3.40706344845418,
8.34556697
],
[
0,
0,
0
],
[
3.5340126569416257,
5.223341716317515,
6.1210894... | [
[
7.227473005004324,
0,
4.172783485000001
],
[
2.409157668334774,
6.81412689690836,
4.172783485
],
[
0,
0,
8.345566969999998
]
] | [
55,
55,
37,
59,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.474441 | 4.8665 | 0.030319 | 225 | 225 | [
"Cl",
"Cs",
"Pr",
"Rb"
] |
mp-1184354 | mp-1184354 | Gd2IrAu | # generated using pymatgen
data_Gd2IrAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01985428
_cell_length_b 5.01985428
_cell_length_c 5.01985428
_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_Gd2IrAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09914600
_cell_length_b 7.09914600
_cell_length_c 7.09914600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.347321329776043,
3.0740203922815583,
7.529781419999999
],
[
1.449107109925349,
1.0246734640938517,
2.5099271400000003
],
[
0,
0,
0
],
[
2.898214219850696,
2.049346928187705,
5.01985428
]
] | [
[
4.347321329776043,
0,
2.5099271399999994
],
[
1.4491071099253467,
4.098693856375412,
2.5099271399999994
],
[
0,
0,
5.01985428
]
] | [
64,
64,
77,
79
] | [
1,
1,
1
] | -0.784132 | 0 | 0 | 225 | 225 | [
"Au",
"Gd",
"Ir"
] |
mp-979934 | mp-979934 | YErHg2 | # generated using pymatgen
data_YErHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25776742
_cell_length_b 5.25776742
_cell_length_c 5.25776742
_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_YErHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43560599
_cell_length_b 7.43560599
_cell_length_c 7.43560599
_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
],
[
3.035573435273444,
2.1464745608715967,
5.2577674199999995
],
[
4.553360152910166,
3.219711841307394,
7.886651129999999
],
[
1.517786717636722,
1.0732372804357984,
2.62888371
]
] | [
[
4.553360152910166,
0,
2.6288837099999993
],
[
1.5177867176367212,
4.292949121743192,
2.6288837099999993
],
[
0,
0,
5.2577674199999995
]
] | [
39,
68,
80,
80
] | [
1,
1,
1
] | -0.49326 | 0 | 0.007373 | 225 | 225 | [
"Y",
"Er",
"Hg"
] |
mp-1079305 | mp-1079305 | TbPt | # generated using pymatgen
data_TbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57581100
_cell_length_b 5.57984300
_cell_length_c 7.06742900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | # generated using pymatgen
data_TbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57581100
_cell_length_b 5.57984300
_cell_length_c 7.06742900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb... | [
[
1.1439527499999997,
1.995223520411,
4.831138980962
],
[
1.14395275,
0.794697979589,
1.297424480962
],
[
3.43185825,
3.584619479589,
2.2362900190380004
],
[
3.4318582499999994,
4.785145020411001,
5.770004519038
],
[
1.1439527499999997,
4.71430... | [
[
4.575811,
0,
2.8018761473266244e-16
],
[
-3.4166684348473824e-16,
5.579843,
3.4166684348473824e-16
],
[
0,
0,
7.067429
]
] | [
65,
65,
65,
65,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.266683 | 0 | 0 | 62 | 62 | [
"Pt",
"Tb"
] |
mp-1063005 | mp-1063005 | Li | # generated using pymatgen
data_Li
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90528798
_cell_length_b 4.90528798
_cell_length_c 2.88920800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999976
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li
... | # generated using pymatgen
data_Li
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90528798
_cell_length_b 4.90528798
_cell_length_c 2.88920800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li
... | [
[
0,
0,
0
],
[
1.4446040000000004,
1.4160346712773555,
2.452643984068528
],
[
1.444604000000001,
2.83206934255471,
-1.1862944223051564e-8
]
] | [
[
2.889208,
0,
1.769129664635463e-16
],
[
1.626415805714338e-15,
4.248104013832065,
-2.452644007794417
],
[
0,
0,
4.905287980000001
]
] | [
3,
3,
3
] | [
1,
1,
1
] | 0.018578 | 0 | 0.018578 | 191 | 191 | [
"Li"
] |
mvc-12187 | mvc-12187 | Ca(NiO2)2 | # generated using pymatgen
data_Ca(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08574862
_cell_length_b 6.08574862
_cell_length_c 6.08574862
_cell_angle_alpha 118.19705869
_cell_angle_beta 118.19705869
_cell_angle_gamma 93.15222506
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25083400
_cell_length_b 6.25083400
_cell_length_c 8.36657000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.10014746948807673,
3.755685394757032,
-0.16732448110471304
],
[
0,
0,
0
],
[
0.05007373474403837,
1.877842697378516,
2.959212069447644
],
[
2.7318431809696015,
1.8778426973785165,
-1.5214371551652908
],
[
2.731843180969602,
1.87784269737851... | [
[
5.363538892451127,
0,
-2.8755498292258683
],
[
-3.4421626356499826,
5.00758052634271,
-0.33464896198903793
],
[
0,
0,
6.08574862
]
] | [
20,
20,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.605286 | 0.6569 | 0.056769 | 88 | 88 | [
"Ca",
"Ni",
"O"
] |
mp-600663 | mp-600663 | CeGaNi | # generated using pymatgen
data_CeGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49801000
_cell_length_b 6.70780400
_cell_length_c 7.40596400
_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_CeGaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49801000
_cell_length_b 6.70780400
_cell_length_c 7.40596400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.373507499999999,
4.557154589324,
3.9124522857760002
],
[
1.1245025,
1.203252589324,
7.196493714224
],
[
1.1245024999999997,
2.150649410676,
3.493511714224
],
[
3.373507499999999,
5.504551410676,
0.20947028577600055
],
[
1.1245024999999995,
... | [
[
4.49801,
0,
2.754236774516393e-16
],
[
-4.1073453489539063e-16,
6.707804,
4.1073453489539063e-16
],
[
0,
0,
7.405964
]
] | [
58,
58,
58,
58,
31,
31,
31,
31,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.564161 | 0 | 0.049712 | 62 | 62 | [
"Ce",
"Ga",
"Ni"
] |
mp-755142 | mp-755142 | La2MgO4 | # generated using pymatgen
data_La2MgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83200331
_cell_length_b 6.83200331
_cell_length_c 5.67019600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.87345129
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2MgO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57143400
_cell_length_b 12.47654600
_cell_length_c 5.67019600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7003976699733819,
2.7615952492519997,
1.5684550419920988
],
[
1.8432286073764368,
5.5966932492520005,
4.127685351799524
],
[
3.244023947323197,
0.073502750748,
0.4325921257837227
],
[
4.386854884726251,
2.9086007507479996,
2.991822435591148
],
[
... | [
[
5.0872525546996314,
0,
-2.2717258324167515
],
[
2.170873492238079e-15,
5.670196,
3.471993690969063e-16
],
[
0,
0,
6.832003309999999
]
] | [
57,
57,
57,
57,
12,
12,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.569738 | 3.3784 | 0.069898 | 64 | 64 | [
"La",
"Mg",
"O"
] |
mp-1027524 | mp-1027524 | Mo3W(SeS)4 | # generated using pymatgen
data_Mo3W(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25276155
_cell_length_b 3.25276155
_cell_length_c 36.86233600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999076
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Mo3W(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25276155
_cell_length_b 3.25276155
_cell_length_c 36.86233600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
33.400630888575996
],
[
1.6263810021444816,
0.9389913345371018,
26.474972063232002
],
[
1.6263810021444816,
0.9389913345371018,
12.623433238528
],
[
0,
0,
19.549276375552
],
[
0,
0,
24.776650519039997
],
[
0,
0,
10.9... | [
[
3.2527620042889644,
0,
9.214324830045267e-16
],
[
-1.6263810021444833,
2.8169740036113056,
1.9917420102985416e-16
],
[
0,
0,
36.862336
]
] | [
42,
42,
42,
74,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.068623 | 0.679 | 0.059251 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-1187724 | mp-1187724 | U3Pt | # generated using pymatgen
data_U3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79898240
_cell_length_b 4.79898240
_cell_length_c 4.79898240
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3... | # generated using pymatgen
data_U3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78678600
_cell_length_b 6.78678600
_cell_length_c 6.78678600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3... | [
[
1.3853468902381376,
0.9795881803830823,
2.399491199999999
],
[
4.156040670714414,
2.9387645411492493,
7.198473599999999
],
[
2.770693780476276,
1.9591763607661663,
4.798982399999999
],
[
0,
0,
0
]
] | [
[
4.156040670714415,
0,
2.3994911999999995
],
[
1.3853468902381372,
3.9183527215323326,
2.3994912
],
[
0,
0,
4.798982399999999
]
] | [
92,
92,
92,
78
] | [
1,
1,
1
] | -0.22802 | 0 | 0.044008 | 225 | 225 | [
"Pt",
"U"
] |
mp-1186976 | mp-1186976 | Sc3Sn | # generated using pymatgen
data_Sc3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39940139
_cell_length_b 6.39940139
_cell_length_c 5.17522200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999372
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39940139
_cell_length_b 6.39940139
_cell_length_c 5.17522200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.8814165000000016,
4.609373850608559,
-1.5842619109320921
],
[
3.8814165000000007,
1.865346887751356,
0.000002995246228575793
],
[
3.8814165000000016,
4.609373850608559,
1.5842672998972176
],
[
1.293805500000001,
0.9326706728534168,
4.783961998487031
... | [
[
5.175222,
0,
3.168909528588482e-16
],
[
2.1218098190586043e-15,
5.542044523461976,
-3.1997013024450625
],
[
0,
0,
6.399401390000001
]
] | [
21,
21,
21,
21,
21,
21,
50,
50
] | [
1,
1,
1
] | -0.450918 | 0 | 0.004864 | 194 | 194 | [
"Sc",
"Sn"
] |
mp-1185150 | mp-1185150 | La3Nd | # generated using pymatgen
data_La3Nd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47856079
_cell_length_b 6.47856079
_cell_length_c 6.47856079
_cell_angle_alpha 132.10188189
_cell_angle_beta 132.10188189
_cell_angle_gamma 70.06816305
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La3Nd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25961000
_cell_length_b 5.25961000
_cell_length_c 10.60943000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.368021913539879,
1.1780811248520462,
1.1042770930518042
],
[
0.49047988480512594,
3.5342433745561386,
1.1042770933269603
],
[
1.9292508991725021,
2.356162249704093,
-2.135003301810617
],
[
0,
0,
0
]
] | [
[
4.806792927907256,
0,
-2.135003302085774
],
[
-0.9482911295622504,
4.712324499408185,
-2.1350033015354626
],
[
0,
0,
6.47856079
]
] | [
57,
57,
57,
60
] | [
1,
1,
1
] | 0.020502 | 0 | 0.020502 | 139 | 139 | [
"La",
"Nd"
] |
mp-1215692 | mp-1215692 | YbGe2Pt | # generated using pymatgen
data_YbGe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40156300
_cell_length_b 8.90755300
_cell_length_c 9.48810491
_cell_angle_alpha 62.00423643
_cell_angle_beta 76.58799664
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbGe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40156300
_cell_length_b 8.90755300
_cell_length_c 16.16719799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6667182463022008,
1.5835621698052813,
2.795755666900262
],
[
2.617870807217683,
6.218197504072195,
1.4901112073774285
],
[
-0.7487424410939781,
5.912103265027286,
6.317959341425913
],
[
-0.23468512135148206,
1.8896564088501893,
8.473742777359432
],
... | [
[
4.281520531722396,
0,
-1.0209499397172086
],
[
-0.9970427977363372,
7.801759673877474,
-4.181262022206978
],
[
0,
0,
9.488105380900311
]
] | [
70,
70,
70,
70,
32,
32,
32,
32,
32,
32,
32,
32,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.812986 | 0 | 0 | 44 | 44 | [
"Ge",
"Pt",
"Yb"
] |
mp-25202 | mp-25202 | La2MoO6 | # generated using pymatgen
data_La2MoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22355100
_cell_length_b 5.64176200
_cell_length_c 9.37118887
_cell_angle_alpha 58.16126922
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2MoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64176200
_cell_length_b 6.22355100
_cell_length_c 9.37118887
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.83873078
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.433477206241917,
2.5939075977390003,
5.562399535588767
],
[
2.9968095911023283,
5.7056830977390005,
5.685863503576435
],
[
2.6233816071271696,
0.5178679022610002,
1.8129785225337003
],
[
0.1867139919875812,
3.629643402261,
1.9364424905213689
],
[
... | [
[
5.620191198229496,
0,
-0.4928786463093214
],
[
-3.8108259057401543e-16,
6.223551,
3.8108259057401543e-16
],
[
0,
0,
7.991720672419456
]
] | [
57,
57,
57,
57,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.118542 | 2.5174 | 0.059205 | 14 | 14 | [
"La",
"Mo",
"O"
] |
mp-1229098 | mp-1229098 | Cs3BAsP | # generated using pymatgen
data_Cs3BAsP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08696449
_cell_length_b 7.08696449
_cell_length_c 10.07694025
_cell_angle_alpha 75.68402468
_cell_angle_beta 75.68402468
_cell_angle_gamma 89.18208963
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs3BAsP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.09376200
_cell_length_b 9.95069000
_cell_length_c 10.07694025
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.31749195
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.802528003499713,
5.810082616551645,
12.664529597740426
],
[
0.9600806775703523,
1.7710678121857348,
5.957736918428989
],
[
1.7209329911190212,
1.0472944871823078,
0.9192667934289894
],
[
5.563099139393942,
5.0865767664342725,
7.626059472740428
],
[... | [
[
6.866891741467009,
0,
1.7523879403525806
],
[
-0.3427917057212237,
6.858330411661173,
1.7523879403525802
],
[
0,
0,
10.07694025
]
] | [
55,
55,
55,
55,
55,
55,
5,
5,
33,
33,
15,
15
] | [
1,
1,
1
] | -0.365893 | 1.8444 | 0.001788 | 9 | 9 | [
"As",
"B",
"Cs",
"P"
] |
mp-1227020 | mp-1227020 | CaZnAg | # generated using pymatgen
data_CaZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83953439
_cell_length_b 5.83953439
_cell_length_c 7.35415167
_cell_angle_alpha 51.91984615
_cell_angle_beta 51.91984615
_cell_angle_gamma 47.02803525
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.70926801
_cell_length_b 4.65963800
_cell_length_c 7.35415167
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.26925899
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5170890627612597,
4.252991082145854,
3.629305115779056
],
[
2.753850694640059,
1.0866487420660709,
5.417090959272913
],
[
2.243468265097265,
4.19600110630204,
6.612594907208238
],
[
4.027471492304054,
1.1436387179098857,
2.4338011678437312
],
[
... | [
[
4.285444076558444,
0,
1.8295342004023254
],
[
1.9854956808428754,
5.339639824211926,
1.2830492356246415
],
[
0,
0,
5.9338126390250014
]
] | [
20,
20,
30,
30,
47,
47
] | [
1,
1,
1
] | -0.31758 | 0 | 0 | 12 | 12 | [
"Ag",
"Ca",
"Zn"
] |
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