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-22244 | mp-22244 | GdCrO4 | # generated using pymatgen
data_GdCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05911605
_cell_length_b 6.05911605
_cell_length_c 6.05911605
_cell_angle_alpha 105.91975011
_cell_angle_beta 105.91975011
_cell_angle_gamma 116.83473391
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_GdCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29971000
_cell_length_b 7.29971000
_cell_length_c 6.34665400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.254201922174765,
2.3947595047281536,
-1.6619592973868171
],
[
-1.0320619497936274,
3.5921392570922306,
1.3675987276310508
],
[
3.5404657941431568,
1.197379752364077,
1.3675987275953156
],
[
0,
0,
0
],
[
-0.17649951641756975,
1.6990148153384... | [
[
5.826729666111549,
0,
-1.661959297422552
],
[
-3.3183258217620195,
4.789519009456307,
-1.6619592973510822
],
[
0,
0,
6.059116050000001
]
] | [
64,
64,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.744892 | 0 | 0 | 141 | 141 | [
"Cr",
"Gd",
"O"
] |
mp-1101851 | mp-1101851 | Mg2Si | # generated using pymatgen
data_Mg2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20420300
_cell_length_b 7.00953100
_cell_length_c 8.03950700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mg2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20420300
_cell_length_b 7.00953100
_cell_length_c 8.03950700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
1.05105075,
0.219973101842,
6.708847998895001
],
[
1.0510507499999997,
3.724738601842,
5.3504125011050006
],
[
3.1531522499999993,
6.789557898158,
1.3306590011050006
],
[
3.1531522499999998,
3.284792398158,
2.6890944988950003
],
[
1.05105075,
... | [
[
4.204203,
0,
2.57433187345785e-16
],
[
-4.2920998513370727e-16,
7.009531,
4.2920998513370727e-16
],
[
0,
0,
8.039507
]
] | [
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.072038 | 0 | 0.056689 | 62 | 62 | [
"Mg",
"Si"
] |
mp-1105990 | mp-1105990 | Ho5Ge3C | # generated using pymatgen
data_Ho5Ge3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48555235
_cell_length_b 8.48555235
_cell_length_c 6.43430200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000272
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ho5Ge3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48555235
_cell_length_b 8.48555235
_cell_length_c 6.43430200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
9.37833898633748e-16,
2.4495678996085375,
4.24277629128823
],
[
6.4343020000000015,
4.899135799217073,
2.3257645938871123e-7
],
[
3.2171510000000016,
4.899135799217073,
2.3257645938871123e-7
],
[
3.2171510000000008,
2.4495678996085375,
4.242776291288231
... | [
[
6.434302,
0,
3.9398736745237065e-16
],
[
2.8135016959012426e-15,
7.348703698825609,
-4.24277582613531
],
[
0,
0,
8.48555235
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
32,
32,
32,
32,
32,
32,
6,
6
] | [
1,
1,
1
] | -0.731032 | 0 | 0 | 193 | 193 | [
"C",
"Ge",
"Ho"
] |
mp-1565491 | mp-1565491 | LiV2NiO6 | # generated using pymatgen
data_LiV2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61628737
_cell_length_b 6.92111570
_cell_length_c 6.92134417
_cell_angle_alpha 102.48290220
_cell_angle_beta 72.01964428
_cell_angle_gamma 107.97556286
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiV2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.79422677
_cell_length_b 8.66593121
_cell_length_c 5.61628737
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.31666194
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.487684844933852,
1.7706637305578046,
6.746388477505327
],
[
2.6082662539392634,
4.7138799468958865,
3.4342388687127436
],
[
5.371092555917856,
5.3277146506307504,
6.803460719335208
],
[
1.878641611245978,
1.0469213962854735,
3.4494812448736827
],
[... | [
[
5.342001425309172,
0,
1.7336968000248185
],
[
1.7600959664933482,
6.524256828770416,
1.4959871502666433
],
[
0,
0,
6.92134417
]
] | [
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3,
23,
23,
23,
23,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.176241 | 2.028 | 0.046353 | 5 | 5 | [
"Li",
"Ni",
"O",
"V"
] |
mp-1025497 | mp-1025497 | AlV2C | # generated using pymatgen
data_AlV2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90959013
_cell_length_b 2.90959013
_cell_length_c 13.09717200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000286
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlV2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90959013
_cell_length_b 2.90959013
_cell_length_c 13.09717200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4547950021108318,
0.8399263344965149,
3.2742930000000023
],
[
9.184941699230055e-16,
1.6798526689930298,
9.822879
],
[
1.4547950021108318,
0.8399263344965149,
7.669324105212001
],
[
9.184941699230055e-16,
1.6798526689930298,
5.427847894788003
],
[
... | [
[
2.9095900042216627,
0,
8.24219767256279e-16
],
[
-1.454795002110831,
2.5197790034895453,
1.7816101197676159e-16
],
[
0,
0,
13.097172
]
] | [
13,
13,
23,
23,
23,
23,
6,
6
] | [
1,
1,
1
] | -0.515901 | 0 | 0 | 194 | 194 | [
"Al",
"V",
"C"
] |
mp-1176635 | mp-1176635 | LiMnF3 | # generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06220146
_cell_length_b 5.06220146
_cell_length_c 7.10696800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.18132385
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02918400
_cell_length_b 9.66062000
_cell_length_c 7.10696800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0,
0,
3.553484
],
[
-8.396171462815237e-16,
2.4600865435800046,
5.330226000000001
],
[
1.5145919999408333,
2.3702234563414657,
1.776742
],
[
-8.823845128060641e-16,
3.442581258184031,
3.0780207338320005
],
[
-6.150007... | [
[
3.029183999881668,
0,
8.580979889731241e-16
],
[
-1.5145919999408346,
4.83030999992147,
3.099704407314029e-16
],
[
0,
0,
7.106968
]
] | [
3,
3,
25,
25,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.980362 | 4.49 | 0.06701 | 63 | 63 | [
"F",
"Li",
"Mn"
] |
mp-754099 | mp-754099 | Li2TiFe2O5 | # generated using pymatgen
data_Li2TiFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21465900
_cell_length_b 6.11626479
_cell_length_c 7.99843763
_cell_angle_alpha 103.59405761
_cell_angle_beta 105.26008491
_cell_angle_gamma 90.11251639
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li2TiFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21465900
_cell_length_b 6.11626479
_cell_length_c 7.99843763
_cell_angle_alpha 103.59405761
_cell_angle_beta 105.26008491
_cell_angle_gamma 90.11251639
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.7359884350644623,
0.6426441317523595,
2.759152133959924
],
[
-0.2023248600004083,
2.965566223442144,
-0.7187874308537624
],
[
2.925416231617468,
5.288488315131929,
2.692408055763931
],
[
0,
0,
0
],
[
1.7025867169889464,
1.1074551193497872,
... | [
[
4.066054386682747,
0,
-1.1093025785686201
],
[
-0.4046497200008166,
5.931132446884288,
-1.4375748617075248
],
[
0,
0,
7.99843763
]
] | [
3,
3,
3,
3,
22,
22,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.309074 | 1.237 | 0.072709 | 2 | 2 | [
"Fe",
"Li",
"O",
"Ti"
] |
mp-1219239 | mp-1219239 | Sm2Fe15Si2 | # generated using pymatgen
data_Sm2Fe15Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42615897
_cell_length_b 6.39439002
_cell_length_c 6.39439019
_cell_angle_alpha 82.70331266
_cell_angle_beta 82.73925034
_cell_angle_gamma 82.73925763
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sm2Fe15Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.60013815
_cell_length_b 8.44927493
_cell_length_c 6.42615897
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.69266732
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.666203180269303,
4.166293167867991,
5.32369239409412
],
[
2.4221030965395687,
2.1626129838611767,
2.756322270867213
],
[
3.1475912261969334,
0.01383421880795986,
0.41780834476982065
],
[
0.013242402031615507,
0.011823687691905551,
3.1945969028018206
... | [
[
6.343115140805841,
0,
0.8081547118932864
],
[
0.7157345562173533,
6.302605379480595,
0.8081555404418431
],
[
0,
0,
6.42615897
]
] | [
62,
62,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14
] | [
1,
1,
1
] | -0.144325 | 0 | 0.036624 | 8 | 8 | [
"Fe",
"Si",
"Sm"
] |
mp-1187813 | mp-1187813 | YbCrTeO6 | # generated using pymatgen
data_YbCrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11201719
_cell_length_b 5.11201719
_cell_length_c 10.03486312
_cell_angle_alpha 89.65586386
_cell_angle_beta 89.65586386
_cell_angle_gamma 119.06822369
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_YbCrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18384400
_cell_length_b 8.81241399
_cell_length_c 10.03486312
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.67874744
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
0,
0,
5.01743156
],
[
2.6301617790843954,
1.4597782821039602,
2.5394199488019944
],
[
-0.0021432044363552225,
3.0081055539547683,
7.556851508801994
],
[
0.039626272355703235,
2.983536660740281,
2.5394199488019944
],
[
... | [
[
5.111924980364411,
0,
0.0307041688019942
],
[
-2.483906405716371,
4.4678838360587285,
0.0307041688019942
],
[
0,
0,
10.03486312
]
] | [
70,
70,
24,
24,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.285969 | 0 | 0 | 15 | 15 | [
"Cr",
"O",
"Te",
"Yb"
] |
mp-1218744 | mp-1218744 | Sr2NbFeO6 | # generated using pymatgen
data_Sr2NbFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04567300
_cell_length_b 5.69721400
_cell_length_c 5.69721400
_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_Sr2NbFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69721400
_cell_length_b 5.69721400
_cell_length_c 4.04567300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.0228365,
2.848607,
2.9828988447510895e-16
],
[
2.0228365,
0,
2.848607
],
[
-1.7442687222893721e-16,
2.848607,
2.848607
],
[
0,
0,
0
],
[
2.0228365,
0,
1.2386301224617173e-16
],
[
2.0228365,
2.848607,
2.8486070000000003
... | [
[
4.045673,
0,
2.4772602449234346e-16
],
[
-3.4885374445787443e-16,
5.697214,
3.4885374445787443e-16
],
[
0,
0,
5.697214
]
] | [
38,
38,
41,
26,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.895856 | 1.1662 | 0.02869 | 123 | 123 | [
"Fe",
"Nb",
"O",
"Sr"
] |
mp-1102673 | mp-1102673 | KTeO4 | # generated using pymatgen
data_KTeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08464665
_cell_length_b 7.08464665
_cell_length_c 5.17587072
_cell_angle_alpha 69.64579416
_cell_angle_beta 69.64579416
_cell_angle_gamma 109.00983914
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KTeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22716001
_cell_length_b 11.53614801
_cell_length_c 5.17587072
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.80122068
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.03432233760474374,
1.9353952846033395,
3.6276759333919606
],
[
3.518756776448027,
3.7852272184288283,
-1.3199903017338936
],
[
1.478871291784881,
0.43621462772371133,
0.2661220452795873
],
[
2.0055631470584023,
5.284407875308457,
2.0415635863784796
... | [
[
4.852690850079058,
0,
-1.8002858727747404
],
[
-1.3682564112357738,
5.720622503032168,
-2.9766751455671923
],
[
0,
0,
7.08464665
]
] | [
19,
19,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.458149 | 0.4813 | 0.048397 | 15 | 15 | [
"K",
"O",
"Te"
] |
mp-1183859 | mp-1183859 | CeHoMg2 | # generated using pymatgen
data_CeHoMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39775335
_cell_length_b 5.39775335
_cell_length_c 5.39775335
_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_CeHoMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63357599
_cell_length_b 7.63357599
_cell_length_c 7.63357599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.116394349641704,
2.2036235774830892,
5.39775335
],
[
0,
0,
0
],
[
1.5581971748208518,
1.1018117887415437,
2.698876675
],
[
4.674591524462556,
3.305435366224634,
8.096630025
]
] | [
[
4.674591524462556,
0,
2.6988766750000006
],
[
1.558197174820852,
4.4072471549661785,
2.698876675
],
[
0,
0,
5.3977533499999995
]
] | [
58,
67,
12,
12
] | [
1,
1,
1
] | -0.009644 | 0 | 0.041312 | 225 | 225 | [
"Ce",
"Ho",
"Mg"
] |
mp-10173 | mp-10173 | Li | # generated using pymatgen
data_Li
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07753879
_cell_length_b 3.07753879
_cell_length_c 4.92294700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001696
_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 3.07753879
_cell_length_b 3.07753879
_cell_length_c 4.92294700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li
... | [
[
1.538769000535972,
0.8884090003386321,
3.6922102500000005
],
[
6.26256898151806e-16,
1.776818000677265,
1.2307367500000004
]
] | [
[
3.0775380010719426,
0,
8.71795562703145e-16
],
[
-1.5387690005359709,
2.665227001015897,
1.884449014212659e-16
],
[
0,
0,
4.922947
]
] | [
3,
3
] | [
1,
1,
1
] | 0.002524 | 0 | 0.002524 | 194 | 194 | [
"Li"
] |
mp-1218839 | mp-1218839 | Sr2EuTa(CuO4)2 | # generated using pymatgen
data_Sr2EuTa(CuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93116348
_cell_length_b 3.93116348
_cell_length_c 11.79691300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.19076256
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Sr2EuTa(CuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55024201
_cell_length_b 5.56875201
_cell_length_c 11.79691300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
1.9741281403814877,
1.9635620322355325,
9.425332391958
],
[
1.9741281403814877,
1.9635620322355325,
2.371580608042
],
[
1.970789940522522,
1.9669113649565024,
5.8984565
],
[
3.856966894637048,
0.07444403020776089,
11.796913
],
[
3.929302394397877... | [
[
3.93116348,
0,
2.407143386353485e-16
],
[
0.013088528162197969,
3.931141691279552,
2.407143386353485e-16
],
[
0,
0,
11.796913
]
] | [
38,
38,
63,
73,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.653425 | 0 | 0.030037 | 38 | 38 | [
"Cu",
"Eu",
"O",
"Sr",
"Ta"
] |
mp-19870 | mp-19870 | GaFe3 | # generated using pymatgen
data_GaFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66050400
_cell_length_b 3.66050400
_cell_length_c 3.66050400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_GaFe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66050400
_cell_length_b 3.66050400
_cell_length_c 3.66050400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
0,
0,
0
],
[
-1.1207061267165207e-16,
1.830252,
1.8302520000000002
],
[
1.8302519999999998,
1.830252,
2.2414122534330414e-16
],
[
1.830252,
0,
1.8302520000000002
]
] | [
[
3.660504,
0,
2.2414122534330414e-16
],
[
-2.2414122534330414e-16,
3.660504,
2.2414122534330414e-16
],
[
0,
0,
3.660504
]
] | [
31,
26,
26,
26
] | [
1,
1,
1
] | -0.135327 | 0 | 0 | 221 | 221 | [
"Ga",
"Fe"
] |
mp-1227566 | mp-1227566 | Bi3PbWClO8 | # generated using pymatgen
data_Bi3PbWClO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89425300
_cell_length_b 3.89425300
_cell_length_c 14.91433600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Bi3PbWClO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89425300
_cell_length_b 3.89425300
_cell_length_c 14.91433600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.9471264999999998,
1.9471265,
2.8449245063360005
],
[
0,
0,
5.4017040411520005
],
[
0,
0,
9.467441520768
],
[
1.9471264999999998,
1.9471265,
12.037464985952
],
[
0,
0,
0.083311480896
],
[
1.9471264999999998,
1.9471265,
7.... | [
[
3.894253,
0,
2.3845422357599887e-16
],
[
-2.3845422357599887e-16,
3.894253,
2.3845422357599887e-16
],
[
0,
0,
14.914336
]
] | [
83,
83,
83,
82,
74,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.808669 | 0.7773 | 0.049072 | 99 | 99 | [
"Bi",
"Cl",
"O",
"Pb",
"W"
] |
mp-971769 | mp-971769 | Tm | # generated using pymatgen
data_Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50476566
_cell_length_b 3.50476566
_cell_length_c 11.30122300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999362
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm... | # generated using pymatgen
data_Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50476566
_cell_length_b 3.50476566
_cell_length_c 11.30122300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm... | [
[
0,
0,
0
],
[
1.7523829989886979,
1.0117386661018857,
8.47591725
],
[
0,
0,
5.6506115
],
[
-7.958362116710231e-16,
2.0234773322037714,
2.8253057500000005
]
] | [
[
3.5047659979773966,
0,
9.92819404434749e-16
],
[
-1.7523829989887,
3.035215998305657,
2.1460500236402803e-16
],
[
0,
0,
11.301223
]
] | [
69,
69,
69,
69
] | [
1,
1,
1
] | 0.010575 | 0 | 0.010575 | 194 | 194 | [
"Tm"
] |
mp-557929 | mp-557929 | Tl(Cu3S2)2 | # generated using pymatgen
data_Tl(Cu3S2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.37206882
_cell_length_b 12.37206882
_cell_length_c 12.37206882
_cell_angle_alpha 161.74223915
_cell_angle_beta 161.74223915
_cell_angle_gamma 25.93203736
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Tl(Cu3S2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92580000
_cell_length_b 3.92580000
_cell_length_c 24.11324400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
2.882035104278077,
0.9686958116624516,
5.5631836214934784
],
[
3.3377667801805275,
1.4363511512671099,
8.399256866828534
],
[
0.4382223152230647,
2.4384320953826966,
2.7271103763327016
],
[
2.426303428375627,
0.5010404720577929,
... | [
[
3.876075660854358,
0,
-0.6228507885936616
],
[
-0.10008656545076607,
3.8747832466498067,
-0.6228507882451022
],
[
0,
0,
12.37206882
]
] | [
81,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.35727 | 0 | 0.01637 | 139 | 139 | [
"Tl",
"Cu",
"S"
] |
mp-188 | mp-188 | AlPt3 | # generated using pymatgen
data_AlPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92280800
_cell_length_b 3.92280800
_cell_length_c 3.92280800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AlPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92280800
_cell_length_b 3.92280800
_cell_length_c 3.92280800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
0,
0,
0
],
[
-1.2010135652174076e-16,
1.961404,
1.9614040000000001
],
[
1.9614039999999997,
1.961404,
2.402027130434815e-16
],
[
1.961404,
0,
1.9614040000000001
]
] | [
[
3.922808,
0,
2.402027130434815e-16
],
[
-2.402027130434815e-16,
3.922808,
2.402027130434815e-16
],
[
0,
0,
3.922808
]
] | [
13,
78,
78,
78
] | [
1,
1,
1
] | -0.68062 | 0 | 0.012065 | 221 | 221 | [
"Al",
"Pt"
] |
mp-1188239 | mp-1188239 | Pr2Ni3Ge5 | # generated using pymatgen
data_Pr2Ni3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93453700
_cell_length_b 8.20450104
_cell_length_c 8.20450104
_cell_angle_alpha 73.24778738
_cell_angle_beta 68.79761177
_cell_angle_gamma 68.79761177
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Pr2Ni3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93453700
_cell_length_b 9.78894799
_cell_length_c 11.75640799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.775705076656341,
6.5738765617203505,
7.146846208962636
],
[
1.0224624851138489,
0.9487369738832556,
5.568769820072727
],
[
2.9186638693704827,
2.9521819785258145,
8.88516040795555
],
[
4.879503692399707,
4.570431557077791,
3.8304556210798135
],
[
... | [
[
5.532820635791595,
0,
2.1463050147934912
],
[
2.2653469259785943,
7.522613535603606,
2.3648099742418713
],
[
0,
0,
8.20450104
]
] | [
59,
59,
59,
59,
28,
28,
28,
28,
28,
28,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.645617 | 0 | 0.010722 | 72 | 72 | [
"Ge",
"Ni",
"Pr"
] |
mp-28978 | mp-28978 | Ba2S3 | # generated using pymatgen
data_Ba2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.15348236
_cell_length_b 9.15348236
_cell_length_c 9.15348236
_cell_angle_alpha 141.10880608
_cell_angle_beta 141.10880608
_cell_angle_gamma 56.17354057
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ba2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09460200
_cell_length_b 6.09460200
_cell_length_c 16.15105601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.801336397138271,
5.442238327050611,
4.44609738969733
],
[
3.901842793426132,
1.165636339785077,
1.8983202753294512
],
[
2.7645561134607797,
3.1335803187891167,
-1.3229955480507458
],
[
1.1487360363453438,
4.559114314544296,
3.2537456321380804
],
[
... | [
[
5.746953835058449,
0,
-2.028964066198601
],
[
-0.7163264734032977,
5.702135983020713,
-2.028964065443294
],
[
0,
0,
9.15348236
]
] | [
56,
56,
56,
56,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.920257 | 1.6239 | 0.063689 | 109 | 109 | [
"Ba",
"S"
] |
mp-1518907 | mp-1518907 | BaSrDySbO6 | # generated using pymatgen
data_BaSrDySbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96222094
_cell_length_b 5.96152796
_cell_length_c 8.42719631
_cell_angle_alpha 90.17553717
_cell_angle_beta 90.16380851
_cell_angle_gamma 90.22469992
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaSrDySbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96152796
_cell_length_b 5.96222094
_cell_length_c 8.42719631
_cell_angle_alpha 90.16380851
_cell_angle_beta 90.17553717
_cell_angle_gamma 90.22469992
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.888308492290067,
3.0062766130426333,
2.1048608607204136
],
[
3.0966261236013763,
2.955873904242618,
6.323553809733706
],
[
5.846810047636564,
5.943173588403785,
2.1140453273479554
],
[
0.13812456825487926,
0.01897692888146723,
6.314369343106166
],
... | [
[
5.961499981774269,
0,
0.0182643140348943
],
[
0.023434634117174308,
5.962150517285252,
-0.01704595358077189
],
[
0,
0,
8.42719631
]
] | [
56,
56,
38,
38,
66,
66,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.08651 | 3.5497 | 0.016179 | 2 | 2 | [
"Ba",
"Dy",
"O",
"Sb",
"Sr"
] |
mp-571271 | mp-571271 | TmPt2 | # generated using pymatgen
data_TmPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41108232
_cell_length_b 5.41108232
_cell_length_c 5.41108232
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TmPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65242600
_cell_length_b 7.65242600
_cell_length_c 7.65242600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
4.686134751088837,
3.31359766004885,
8.11662348
],
[
0,
0,
0
],
[
4.686134751088838,
1.656798830024425,
5.41108232
],
[
2.343067375544419,
1.6567988300244254,
6.7638529
],
[
2.3430673755444182,
1.6567988300244254,
4.05831174
],
[
... | [
[
4.686134751088837,
0,
2.7055411599999997
],
[
1.5620449170296133,
4.418130213398467,
2.7055411599999992
],
[
0,
0,
5.41108232
]
] | [
69,
69,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.105154 | 0 | 0.052451 | 227 | 227 | [
"Tm",
"Pt"
] |
mp-865240 | mp-865240 | Lu2MgIn | # generated using pymatgen
data_Lu2MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21864886
_cell_length_b 5.21864886
_cell_length_c 5.21864886
_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_Lu2MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38028400
_cell_length_b 7.38028400
_cell_length_c 7.38028400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.5194824861907,
3.195756713439282,
7.827973290000001
],
[
1.506494162063567,
1.065252237813095,
2.609324430000002
],
[
0,
0,
0
],
[
3.0129883241271336,
2.1305044756261893,
5.218648860000002
]
] | [
[
4.5194824861907,
0,
2.6093244300000005
],
[
1.506494162063566,
4.261008951252375,
2.6093244300000005
],
[
0,
0,
5.21864886
]
] | [
71,
71,
12,
49
] | [
1,
1,
1
] | -0.262446 | 0 | 0 | 225 | 225 | [
"Lu",
"Mg",
"In"
] |
mp-1298790 | mp-1298790 | Mn2CuO4 | # generated using pymatgen
data_Mn2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96787547
_cell_length_b 5.94030769
_cell_length_c 5.93477466
_cell_angle_alpha 59.12798123
_cell_angle_beta 60.03666593
_cell_angle_gamma 59.83690732
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85911188
_cell_length_b 5.96787547
_cell_length_c 8.44390724
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.8409678572921272,
4.868347705049666,
1.4651294627594156
],
[
-0.8410191835344113,
4.86821625966163,
4.434345787097506
],
[
-3.393305405299938,
4.868279548181795,
2.902220016415033
],
[
-1.6968826233526864,
2.4344659533871362,
2.9359649682955413
],
... | [
[
5.10543382186922,
0,
-2.8746717159777715
],
[
-3.393552026947368,
4.868347705049667,
-0.06742053186659788
],
[
0,
0,
5.939455917534875
]
] | [
25,
25,
25,
25,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.650789 | 0 | 0.057095 | 74 | 74 | [
"Cu",
"Mn",
"O"
] |
mp-561808 | mp-561808 | YbBi2ClO4 | # generated using pymatgen
data_YbBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88872800
_cell_length_b 3.88872800
_cell_length_c 9.11653600
_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_YbBi2ClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88872800
_cell_length_b 3.88872800
_cell_length_c 9.11653600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
1.9443639999999998,
1.944364,
2.5194732385680005
],
[
1.9443639999999998,
1.944364,
6.597062761432
],
[
0,
0,
4.558268
],
[
1.944364,
0,
1.4389358091680002
],
[
-1.1905795744886722e-16,
1.944364,
7.67760019083... | [
[
3.888728,
0,
2.3811591489773445e-16
],
[
-2.3811591489773445e-16,
3.888728,
2.3811591489773445e-16
],
[
0,
0,
9.116536
]
] | [
70,
83,
83,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.087611 | 0 | 0.033139 | 123 | 123 | [
"Bi",
"Cl",
"O",
"Yb"
] |
mp-1113610 | mp-1113610 | Cs2DyAgCl6 | # generated using pymatgen
data_Cs2DyAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68490014
_cell_length_b 7.68490014
_cell_length_c 7.68490014
_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_Cs2DyAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.86809000
_cell_length_b 10.86809000
_cell_length_c 10.86809000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.2184395822621967,
1.5686736722702526,
3.8424500700000026
],
[
6.6553187467865875,
4.706021016810753,
11.52735021
],
[
0,
0,
0
],
[
4.436879164524393,
3.1373473445405025,
7.684900140000001
],
[
3.298939454561326,
4.746637115533174,
5.713... | [
[
6.655318746786589,
0,
3.842450069999999
],
[
2.2184395822621945,
6.274694689081002,
3.8424500700000004
],
[
0,
0,
7.684900139999999
]
] | [
55,
55,
66,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.217991 | 3.8325 | 0 | 225 | 225 | [
"Ag",
"Cl",
"Cs",
"Dy"
] |
mp-1067744 | mp-1067744 | YTlSe2 | # generated using pymatgen
data_YTlSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17407651
_cell_length_b 8.17407651
_cell_length_c 8.17407614
_cell_angle_alpha 29.71493588
_cell_angle_beta 29.71493588
_cell_angle_gamma 29.71493948
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YTlSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19191771
_cell_length_b 4.19191771
_cell_length_c 23.42270700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.967538834098117,
1.7937367787285772,
5.161909726744295
],
[
0,
0,
0
],
[
4.542393888120983,
2.7456621247791606,
7.3995140611868155
],
[
1.392683780075251,
0.8418114326779935,
2.924305392301779
]
] | [
[
4.051767823587119,
0,
1.0748716567442964
],
[
1.8833098446091154,
3.5874735574571543,
1.0748716567442964
],
[
0,
0,
8.17407614
]
] | [
39,
81,
34,
34
] | [
1,
1,
1
] | -1.625565 | 1.4457 | 0 | 166 | 166 | [
"Se",
"Tl",
"Y"
] |
mp-1519349 | mp-1519349 | KBaCeBiO6 | # generated using pymatgen
data_KBaCeBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17160451
_cell_length_b 6.17160451
_cell_length_c 6.17160451
_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_KBaCeBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72796680
_cell_length_b 8.72796680
_cell_length_c 8.72796680
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.3447662877706135,
3.7793204859398513,
9.257406765000002
],
[
1.7815887625902052,
1.2597734953132858,
3.0858022550000004
],
[
3.563177525180409,
2.5195469906265684,
6.171604510000002
],
[
0,
0,
0
],
[
2.6557628448462034,
3.802825138251648,
... | [
[
5.344766287770613,
0,
3.0858022550000013
],
[
1.7815887625902045,
5.039093981253134,
3.085802255000001
],
[
0,
0,
6.17160451
]
] | [
19,
56,
58,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.61836 | 1.5341 | 0.006786 | 216 | 216 | [
"Ba",
"Bi",
"Ce",
"K",
"O"
] |
mp-1079264 | mp-1079264 | Nb(SBr)2 | # generated using pymatgen
data_Nb(SBr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65337333
_cell_length_b 6.65337333
_cell_length_c 7.18731449
_cell_angle_alpha 80.26956232
_cell_angle_beta 80.26956232
_cell_angle_gamma 119.29473836
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nb(SBr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72417200
_cell_length_b 11.48281401
_cell_length_c 7.18731449
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.54012539
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-2.228865199356758,
4.848933283893407,
-1.124506577583912
],
[
5.290662324606685,
0.6992040013760885,
-1.124506577583912
],
[
2.6472910304335913,
4.797030459589711,
3.0717006477844966
],
[
0.4145060948163349,
0.751106825679784,
1.86660068704768
],
[
... | [
[
6.557656717557409,
0,
-1.124506577583912
],
[
-3.4958595923074824,
5.548137285269496,
-1.124506577583912
],
[
0,
0,
7.18731449
]
] | [
41,
41,
16,
16,
16,
16,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.259805 | 1.5097 | 0.003836 | 12 | 12 | [
"Br",
"Nb",
"S"
] |
mp-1079915 | mp-1079915 | PrAu | # generated using pymatgen
data_PrAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83369600
_cell_length_b 5.92193100
_cell_length_c 7.59265300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | # generated using pymatgen
data_PrAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83369600
_cell_length_b 5.92193100
_cell_length_c 7.59265300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | [
[
1.2084239999999997,
2.10708226911,
5.2172383603790005
],
[
1.208424,
0.8538832308900001,
1.4209118603790003
],
[
3.6252719999999994,
3.81484873089,
2.3754146396210007
],
[
3.6252719999999994,
5.06804776911,
6.171741139621001
],
[
1.20842399999999... | [
[
4.833696,
0,
2.959785167225682e-16
],
[
-3.626136921960742e-16,
5.921931,
3.626136921960742e-16
],
[
0,
0,
7.592653
]
] | [
59,
59,
59,
59,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.793714 | 0 | 0 | 62 | 62 | [
"Au",
"Pr"
] |
mp-1225089 | mp-1225089 | GaFe2Co4Si | # generated using pymatgen
data_GaFe2Co4Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95213021
_cell_length_b 6.95213021
_cell_length_c 6.95213046
_cell_angle_alpha 33.56129835
_cell_angle_beta 33.56129835
_cell_angle_gamma 33.56130174
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_GaFe2Co4Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01427784
_cell_length_b 4.01427784
_cell_length_c 19.66331005
_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,
0
],
[
1.4033913567002734,
0.859410701489866,
2.2981935970061476
],
[
4.186873844741212,
2.563963480877492,
6.971849171787229
],
[
4.871709283243803,
2.9833439350884055,
4.7007927931690645
],
[
2.1175365556540204,
1.2967399065389316,
... | [
[
3.8433378620272576,
0,
1.1589561543966893
],
[
1.7469273394142286,
3.4233741823673576,
1.1589561543966893
],
[
0,
0,
6.95213046
]
] | [
31,
26,
26,
27,
27,
27,
27,
14
] | [
1,
1,
1
] | -0.304849 | 0 | 0 | 166 | 166 | [
"Co",
"Fe",
"Ga",
"Si"
] |
mp-555549 | mp-555549 | BaMo(PO4)2 | # generated using pymatgen
data_BaMo(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97787392
_cell_length_b 4.97787392
_cell_length_c 7.98541635
_cell_angle_alpha 86.27425093
_cell_angle_beta 86.27425093
_cell_angle_gamma 65.14874420
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaMo(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38964200
_cell_length_b 5.36011400
_cell_length_c 7.98541635
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.42251469
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0,
0,
3.992708175
],
[
4.453076262107638,
2.8535517870167517,
6.091944097363177
],
[
2.5896654132037105,
1.6594695290768189,
2.5404044235426
],
[
2.6315492957426345,
3.2020833972160263,
2.7858485762733354
],
[
2.19153... | [
[
4.967353264564335,
0,
0.32346608545288846
],
[
2.0753884107470135,
4.51302131609357,
0.32346608545288846
],
[
0,
0,
7.98541635
]
] | [
56,
42,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.812598 | 2.1366 | 0.000835 | 12 | 12 | [
"Ba",
"Mo",
"O",
"P"
] |
mp-571561 | mp-571561 | Sm(NiSn)2 | # generated using pymatgen
data_Sm(NiSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10263951
_cell_length_b 6.10263951
_cell_length_c 6.10263951
_cell_angle_alpha 137.77606311
_cell_angle_beta 137.77606311
_cell_angle_gamma 61.24614190
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm(NiSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39624000
_cell_length_b 4.39624000
_cell_length_c 10.50309400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0.5667410114732832,
3.041495648068288,
1.4678306664044265
],
[
2.923018313910633,
1.0138318826894293,
1.4678306659340896
],
[
1.2748579381932998,
1.4814679215712252,
3.301817833918053
],
[
2.214901387190616,
2.573859609186493,
... | [
[
4.101156965129308,
0,
-1.583489089301078
],
[
-0.6113976397453916,
4.055327530757718,
-1.5834890883604045
],
[
0,
0,
6.1026395099999995
]
] | [
62,
28,
28,
50,
50
] | [
1,
1,
1
] | -0.463833 | 0 | 0.054934 | 139 | 139 | [
"Ni",
"Sm",
"Sn"
] |
mp-2947 | mp-2947 | SmB2Rh3 | # generated using pymatgen
data_SmB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47831392
_cell_length_b 5.47831392
_cell_length_c 3.13594600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999902
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmB2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47831392
_cell_length_b 5.47831392
_cell_length_c 3.13594600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.2109403091684833e-15,
3.1629060476513815,
-5.4099059991825854e-8
],
[
3.1359460000000006,
1.5814530238256914,
2.7391569329504697
],
[
1.567973000000001,
2.3721795357385367,
1.369578439425704
],
[
1.5679730000000005,
2.372179535... | [
[
3.135946,
0,
1.920213115599473e-16
],
[
1.8164104637527247e-15,
4.7443590714770725,
-2.739157041148591
],
[
0,
0,
5.478313920000001
]
] | [
62,
5,
5,
45,
45,
45
] | [
1,
1,
1
] | -0.675637 | 0 | 0 | 191 | 191 | [
"Sm",
"B",
"Rh"
] |
mp-1217965 | mp-1217965 | TaB2Mo | # generated using pymatgen
data_TaB2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60613886
_cell_length_b 4.60613886
_cell_length_c 3.12805000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.78231200
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaB2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24259400
_cell_length_b 8.62273999
_cell_length_c 3.12805000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.12805,
0.4434562536263432,
1.1792435243120656
],
[
1.5640250000000002,
1.6938201767421104,
-0.10191446709001648
],
[
3.12805,
1.3365785445688494,
3.5542436949041836
],
[
1.5640250000000004,
2.5963178449171926,
2.2980168050461427
]
] | [
[
3.12805,
0,
1.9153782100364392e-16
],
[
4.880788759135376e-16,
3.0350848923848015,
-1.1413481168786137
],
[
0,
0,
4.60613886
]
] | [
73,
5,
5,
42
] | [
1,
1,
1
] | -0.663258 | 0 | 0 | 38 | 38 | [
"B",
"Mo",
"Ta"
] |
mp-1224508 | mp-1224508 | Hf4(Ru4C)3 | # generated using pymatgen
data_Hf4(Ru4C)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08195200
_cell_length_b 4.08195200
_cell_length_c 15.97956300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Hf4(Ru4C)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08195200
_cell_length_b 4.08195200
_cell_length_c 15.97956300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
14.098145231943
],
[
0,
0,
1.8814177680570001
],
[
0,
0,
5.960552774193
],
[
0,
0,
10.019010225807001
],
[
2.040976,
2.040976,
14.127084220536
],
[
2.040976,
2.040976,
1.8524787794640003
],
[
2.040976,
2.... | [
[
4.081952,
0,
2.4994747255365685e-16
],
[
-2.4994747255365685e-16,
4.081952,
2.4994747255365685e-16
],
[
0,
0,
15.979563
]
] | [
72,
72,
72,
72,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
6,
6,
6
] | [
1,
1,
1
] | -0.353675 | 0 | 0.029887 | 123 | 123 | [
"C",
"Hf",
"Ru"
] |
mp-2760 | mp-2760 | Nb6C5 | # generated using pymatgen
data_Nb6C5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51006217
_cell_length_b 5.51006217
_cell_length_c 5.51213825
_cell_angle_alpha 80.28765697
_cell_angle_beta 80.28765697
_cell_angle_gamma 119.86766447
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb6C5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52108000
_cell_length_b 9.53733800
_cell_length_c 5.51213825
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.67778032
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.657936905891903,
1.2070364304092,
3.563009367043286
],
[
1.8301486572593577,
3.357550066874443,
0.09001492667269573
],
[
3.3207838757009096,
2.573148700248735,
2.737534096856574
],
[
2.124937799569082,
0.3792760566457958,
0.9154901968594066
],
[
... | [
[
5.43108727067174,
0,
-0.9295569781420093
],
[
-2.943001707520479,
4.564586497283643,
-0.9295569781420093
],
[
0,
0,
5.51213825
]
] | [
41,
41,
41,
41,
41,
41,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.545454 | 0 | 0 | 12 | 12 | [
"Nb",
"C"
] |
mp-1164 | mp-1164 | ThC | # generated using pymatgen
data_ThC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78627680
_cell_length_b 3.78627680
_cell_length_c 3.78627680
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThC... | # generated using pymatgen
data_ThC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35460400
_cell_length_b 5.35460400
_cell_length_c 5.35460400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThC... | [
[
0,
0,
0
],
[
2.186007929706435,
1.545741030822986,
3.7862768000000004
]
] | [
[
3.2790118945596523,
0,
1.8931384000000004
],
[
1.0930039648532175,
3.091482061645971,
1.8931384000000002
],
[
0,
0,
3.7862767999999996
]
] | [
90,
6
] | [
1,
1,
1
] | -0.276342 | 0 | 0 | 225 | 225 | [
"Th",
"C"
] |
mp-1207018 | mp-1207018 | TbFeSi2 | # generated using pymatgen
data_TbFeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95061500
_cell_length_b 4.28490200
_cell_length_c 7.95105298
_cell_angle_alpha 76.90624843
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbFeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28490200
_cell_length_b 3.95061500
_cell_length_c 7.95105298
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.09375157
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.96296125,
1.6868191615379946,
5.927600966481235
],
[
0.9876537499999999,
2.4866782963340963,
1.052728510795568
],
[
2.96296125,
0.48882088975326876,
2.9953565501950656
],
[
0.9876537499999998,
3.684676568118822,
3.9849729270817376
],
[
2.962961... | [
[
3.950615,
0,
2.41905400720676e-16
],
[
-2.555530151516336e-16,
4.173497457872091,
-0.9707235027231977
],
[
0,
0,
7.95105298
]
] | [
65,
65,
26,
26,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.686485 | 0 | 0 | 11 | 11 | [
"Fe",
"Si",
"Tb"
] |
mp-28235 | mp-28235 | Tl(CuO)2 | # generated using pymatgen
data_Tl(CuO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15367891
_cell_length_b 6.15367891
_cell_length_c 6.15367891
_cell_angle_alpha 126.05821366
_cell_angle_beta 119.61614236
_cell_angle_gamma 85.25083164
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tl(CuO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58185200
_cell_length_b 6.18934800
_cell_length_c 9.05571400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.011134016282877,
1.8193934779234047,
8.6137687780072
],
[
1.5475829942985235,
3.2904729132897645,
3.1125580031391746
],
[
4.0713403805266335,
5.10986639121317,
7.383696884821175
],
[
4.974753260109533,
8.41632692399999e-18,
5.6084203373509025
],
[
... | [
[
4.974753260109533,
0,
2.531580882051404
],
[
1.5839637504718669,
5.10986639121317,
3.0410669884959747
],
[
0,
0,
6.153678910598997
]
] | [
81,
81,
29,
29,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.832048 | 0 | 0 | 74 | 74 | [
"Cu",
"O",
"Tl"
] |
mp-1095172 | mp-1095172 | CsNdS2 | # generated using pymatgen
data_CsNdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25109366
_cell_length_b 4.25109366
_cell_length_c 16.14580700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999464
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsNdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25109366
_cell_length_b 4.25109366
_cell_length_c 16.14580700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.125547002204089,
1.2271850013349614,
12.109355250000002
],
[
9.259955797762988e-17,
2.4543700026699224,
4.036451750000001
],
[
0,
0,
8.0729035
],
[
0,
0,
0
],
[
2.125547002204089,
1.2271850013349614,
1.511118368744001
],
[
9.259... | [
[
4.251094004408179,
0,
1.2042369219766324e-15
],
[
-2.12554700220409,
3.681555004004885,
2.6030441217973036e-16
],
[
0,
0,
16.145807
]
] | [
55,
55,
60,
60,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.047144 | 2.2669 | 0 | 194 | 194 | [
"Cs",
"Nd",
"S"
] |
mp-1216719 | mp-1216719 | U2TeSe | # generated using pymatgen
data_U2TeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07142803
_cell_length_b 7.07142803
_cell_length_c 7.07142794
_cell_angle_alpha 35.32055733
_cell_angle_beta 35.32055733
_cell_angle_gamma 35.32055612
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U2TeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29055405
_cell_length_b 4.29055405
_cell_length_c 19.87005996
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5407249291299023,
0.9497158014248723,
2.232118311287286
],
[
4.3845932304626825,
2.702700134892053,
7.4425820470239685
],
[
2.962659079796292,
1.8262079681584626,
4.837350179155628
],
[
0,
0,
0
]
] | [
[
4.088349026948353,
0,
1.3016362091556262
],
[
1.8369691326442317,
3.6524159363169253,
1.3016362091556262
],
[
0,
0,
7.07142794
]
] | [
92,
92,
52,
34
] | [
1,
1,
1
] | -0.941179 | 0 | 0.044978 | 166 | 166 | [
"Se",
"Te",
"U"
] |
mp-557399 | mp-557399 | KSnSO4F | # generated using pymatgen
data_KSnSO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24680100
_cell_length_b 7.21004542
_cell_length_c 7.37187217
_cell_angle_alpha 106.92953166
_cell_angle_beta 102.57797973
_cell_angle_gamma 109.87224821
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_KSnSO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24680100
_cell_length_b 7.21004542
_cell_length_c 7.37187217
_cell_angle_alpha 106.92953166
_cell_angle_beta 102.57797973
_cell_angle_gamma 109.87224821
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.204038097531337,
2.1082967503006222,
-0.6935898320315568
],
[
-0.08674465080810102,
4.112537604350987,
4.605576188648621
],
[
2.456672596011343,
5.86118303727178,
2.0656884244036267
],
[
0.6606208507118931,
0.3596513173798281,
1.8462979322134374
],
... | [
[
6.096881074485823,
0,
-1.3603543278049266
],
[
-2.9795876277625872,
6.2208343546516085,
-2.0995314855780087
],
[
0,
0,
7.37187217
]
] | [
19,
19,
50,
50,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.260416 | 4.0022 | 0 | 2 | 2 | [
"F",
"K",
"O",
"S",
"Sn"
] |
mp-770778 | mp-770778 | VCrO3 | # generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12699320
_cell_length_b 5.50420760
_cell_length_c 9.07178531
_cell_angle_alpha 85.16912755
_cell_angle_beta 73.64462869
_cell_angle_gamma 117.82293285
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VCrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12699320
_cell_length_b 5.49904402
_cell_length_c 9.07178531
_cell_angle_alpha 69.70608321
_cell_angle_beta 73.64462869
_cell_angle_gamma 62.27918246
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
2.542272279413054,
2.5684368761801992,
1.4802860246119776
],
[
5.107551511442523,
4.4021724907035304,
2.932839913926473
],
[
2.561152547994424,
4.399089957923674,
7.353004668241997
],
[
2.5684042486538536,
2.0734582465809415,
4.403114182876925
],
[
... | [
[
5.126992821067233,
0,
0.0019711852516434694
],
[
2.5573924646303747,
4.642368644362866,
1.4654836320500395
],
[
0,
0,
8.82791841019375
]
] | [
23,
23,
23,
23,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.437595 | 1.3901 | 0.012973 | 1 | 1 | [
"Cr",
"O",
"V"
] |
mp-1185132 | mp-1185132 | LaPr3 | # generated using pymatgen
data_LaPr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46467519
_cell_length_b 6.46467519
_cell_length_c 6.46467519
_cell_angle_alpha 131.69641663
_cell_angle_beta 131.69641663
_cell_angle_gamma 70.70892849
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaPr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29011400
_cell_length_b 5.29011400
_cell_length_c 10.54502200
_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
],
[
3.3776399121344878,
1.182115067223296,
1.0678586914750006
],
[
0.4788351697137616,
3.546345201669889,
1.0678586916971438
],
[
1.9282375409241246,
2.364230134446592,
4.300196286586072
]
] | [
[
4.82704228334485,
0,
-2.1644789036360708
],
[
-0.970567201496601,
4.728460268893185,
-2.1644789031917844
],
[
0,
0,
6.46467519
]
] | [
57,
59,
59,
59
] | [
1,
1,
1
] | 0.017328 | 0 | 0.017328 | 139 | 139 | [
"La",
"Pr"
] |
mp-24595 | mp-24595 | Ca2B5H2ClO10 | # generated using pymatgen
data_Ca2B5H2ClO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32379200
_cell_length_b 6.54845524
_cell_length_c 6.64597949
_cell_angle_alpha 73.86830226
_cell_angle_beta 61.91677229
_cell_angle_gamma 61.51572718
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ca2B5H2ClO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32379200
_cell_length_b 6.54845524
_cell_length_c 6.64597949
_cell_angle_alpha 73.86830226
_cell_angle_beta 61.91677229
_cell_angle_gamma 61.51572718
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.173350418401757,
2.5948017810804593,
6.438433174265293
],
[
5.571223120518366,
0.03023801459909336,
9.617055234406157
],
[
4.164708722296362,
2.7298507490554074,
3.3043857840364717
],
[
3.067883019706393,
1.8893074423625695,
7.8390381758332595
],
[... | [
[
5.579258504363603,
0,
2.9769480681984377
],
[
2.569018282211937,
5.742122027932655,
1.8194630285539968
],
[
0,
0,
6.64597949
]
] | [
20,
20,
5,
5,
5,
5,
5,
1,
1,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.773064 | 5.025 | 0.00401 | 1 | 1 | [
"B",
"Ca",
"Cl",
"H",
"O"
] |
mp-568890 | mp-568890 | Tl2CdGeTe4 | # generated using pymatgen
data_Tl2CdGeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07341712
_cell_length_b 7.07341712
_cell_length_c 7.07341712
_cell_angle_alpha 104.95391532
_cell_angle_beta 104.95391532
_cell_angle_gamma 118.94147096
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Tl2CdGeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61656000
_cell_length_b 8.61656000
_cell_length_c 7.18628600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.6134898250225023,
5.51882432638349,
0.7988500958559541
],
[
-2.0152115577043843,
2.759412163191745,
2.6240890720964183
],
[
1.4017217326818825,
2.759412163191745,
-1.8252389762404646
],
[
0,
0,
0
],
[
2.5097041694620823,
0.2801079286855939... | [
[
6.8338665807725345,
0,
-1.8252389766737656
],
[
-4.0304231154087695,
5.51882432638349,
-1.8252389758071634
],
[
0,
0,
7.07341712
]
] | [
81,
81,
48,
32,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.47813 | 0.431 | 0.003375 | 121 | 121 | [
"Cd",
"Ge",
"Te",
"Tl"
] |
mp-28660 | mp-28660 | Ca2Cu6P5 | # generated using pymatgen
data_Ca2Cu6P5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.64465905
_cell_length_b 12.64465905
_cell_length_c 12.64465905
_cell_angle_alpha 161.76358859
_cell_angle_beta 161.76358859
_cell_angle_gamma 25.90144764
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ca2Cu6P5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00764400
_cell_length_b 4.00764400
_cell_length_c 24.64603800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.502170508334964,
2.567479038257547,
2.9451915659953625
],
[
1.3528937479193968,
1.3882052910471534,
8.42924627203463
],
[
2.9422677358844043,
0.9889220712482464,
5.687230928658543
],
[
3.6987400412329907,
1.7651388720358498,
10.40045498602695
],
[
... | [
[
3.957001416107573,
0,
-0.6350985962583628
],
[
-0.10193330478510142,
3.9556882849929855,
-0.6350985965907365
],
[
0,
0,
12.64465905
]
] | [
20,
20,
29,
29,
29,
29,
29,
29,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.466392 | 0 | 0 | 139 | 139 | [
"Ca",
"Cu",
"P"
] |
mp-1219784 | mp-1219784 | Rb2Ti(WO4)3 | # generated using pymatgen
data_Rb2Ti(WO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32216065
_cell_length_b 7.32216065
_cell_length_c 7.32355425
_cell_angle_alpha 60.57940289
_cell_angle_beta 60.57940289
_cell_angle_gamma 60.61150472
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Rb2Ti(WO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.64310000
_cell_length_b 7.38973400
_cell_length_c 7.32355425
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.67839709
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.051570804491361,
1.0707818390103538,
5.485786942867523
],
[
7.117709244492005,
5.382261073391565,
9.031305598318578
],
[
4.231388442751606,
3.020050272502084,
10.920323395593051
],
[
3.1790148398954288,
0.009384369333630025,
9.119489291975274
],
[
... | [
[
6.377874904520961,
0,
3.5967691455930506
],
[
2.096811898265653,
6.023343603100344,
3.5967691455930515
],
[
0,
0,
7.32355425
]
] | [
37,
37,
22,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.492751 | 2.8232 | 0 | 5 | 5 | [
"O",
"Rb",
"Ti",
"W"
] |
mp-1018682 | mp-1018682 | DyZnGa | # generated using pymatgen
data_DyZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41758986
_cell_length_b 4.41758986
_cell_length_c 7.17484300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999788
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41758986
_cell_length_b 4.41758986
_cell_length_c 7.17484300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.5874215
],
[
0,
0,
0
],
[
2.208795000778158,
1.2752483337989173,
1.793710750000001
],
[
-9.036323541861612e-16,
2.550496667597835,
5.38113225
],
[
2.208795000778158,
1.2752483337989173,
5.381132250000001
],
[
-9.0363235418... | [
[
4.417590001556316,
0,
1.2514013993839053e-15
],
[
-2.208795000778159,
3.8257450013967524,
2.704993640997402e-16
],
[
0,
0,
7.174843
]
] | [
66,
66,
30,
30,
31,
31
] | [
1,
1,
1
] | -0.568732 | 0 | 0 | 194 | 194 | [
"Dy",
"Ga",
"Zn"
] |
mp-20376 | mp-20376 | Ce(BO2)3 | # generated using pymatgen
data_Ce(BO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45891795
_cell_length_b 6.45891795
_cell_length_c 6.53386414
_cell_angle_alpha 62.09207514
_cell_angle_beta 62.09207514
_cell_angle_gamma 78.78598834
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce(BO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98304800
_cell_length_b 8.19812400
_cell_length_c 6.53386414
_cell_angle_alpha 90.00000000
_cell_angle_beta 127.27553273
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.51727914850503,
1.1535460946774891,
4.656575807673974
],
[
1.0106835987801939,
4.551373217087424,
7.923507877673975
],
[
4.400617534226564,
1.2665890708401109,
7.923507877673975
],
[
1.1273452130586603,
4.438330240924802,
4.656575807673974
],
[
... | [
[
5.7077516052466155,
0,
3.0231097726739744
],
[
-0.17978885796139166,
5.704919311764914,
3.0231097726739744
],
[
0,
0,
6.53386414
]
] | [
58,
58,
5,
5,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.124731 | 0.0425 | 0.031794 | 15 | 15 | [
"B",
"Ce",
"O"
] |
mp-1105562 | mp-1105562 | Pr(Co2B)6 | # generated using pymatgen
data_Pr(Co2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98439403
_cell_length_b 5.98439403
_cell_length_c 5.98439494
_cell_angle_alpha 103.96571171
_cell_angle_beta 103.96571171
_cell_angle_gamma 103.96570565
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Pr(Co2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42932856
_cell_length_b 9.42932856
_cell_length_c 7.45520343
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
-0.8290628608285114,
4.773332953135363,
1.5479167227553814
],
[
4.111157935422686,
2.7529046528717855,
-1.178132393462966
],
[
2.657968823311296,
0.7324763526082072,
4.273965838973727
],
[
-0.1511153368190391,
2.7529046528717855,... | [
[
5.807497312047434,
0,
-1.4442807472446184
],
[
-1.8474547134437866,
5.505809305743571,
-1.4442807472446184
],
[
0,
0,
5.98439494
]
] | [
59,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.341091 | 0 | 0 | 166 | 166 | [
"B",
"Co",
"Pr"
] |
mp-1183556 | mp-1183556 | CaYCd2 | # generated using pymatgen
data_CaYCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35392263
_cell_length_b 5.35392263
_cell_length_c 5.35392263
_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_CaYCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57159000
_cell_length_b 7.57159000
_cell_length_c 7.57159000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0910886716509283,
2.18572976097329,
5.35392263
],
[
0,
0,
0
],
[
1.5455443358254652,
1.0928648804866465,
2.6769613150000007
],
[
4.636633007476393,
3.278594641459934,
8.030883945
]
] | [
[
4.6366330074763935,
0,
2.6769613150000002
],
[
1.5455443358254644,
4.371459521946578,
2.676961315
],
[
0,
0,
5.353922629999999
]
] | [
20,
39,
48,
48
] | [
1,
1,
1
] | -0.353982 | 0 | 0.000939 | 225 | 225 | [
"Ca",
"Cd",
"Y"
] |
mp-1211198 | mp-1211198 | Li3SiO4 | # generated using pymatgen
data_Li3SiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27655976
_cell_length_b 5.27655976
_cell_length_c 6.25485100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.81838089
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3SiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45034600
_cell_length_b 7.47400000
_cell_length_c 6.25485100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.341708445637276,
0.9378193607792259,
1.5637127499999997
],
[
0.9515771969801012,
4.338713889916908,
4.691138250000001
],
[
0.9522399360486524,
4.33804904672732,
1.5637127499999997
],
[
4.341045706568726,
0.9384842039688146,
4.691138250000001
],
[
... | [
[
5.276559759999999,
0,
3.230961010296862e-16
],
[
0.016725882617379055,
5.276533250696135,
3.230961010296863e-16
],
[
0,
0,
6.254851
]
] | [
3,
3,
3,
3,
3,
3,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.525797 | 0 | 0.072737 | 63 | 63 | [
"Li",
"O",
"Si"
] |
mp-762326 | mp-762326 | Li2CuF5 | # generated using pymatgen
data_Li2CuF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02213100
_cell_length_b 5.63130401
_cell_length_c 7.49394077
_cell_angle_alpha 97.41396510
_cell_angle_beta 106.14392682
_cell_angle_gamma 115.16119358
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2CuF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02213100
_cell_length_b 5.63130401
_cell_length_c 7.49394077
_cell_angle_alpha 97.41396510
_cell_angle_beta 106.14392682
_cell_angle_gamma 115.16119358
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.18648255767805622,
4.657398849623955,
0.127253796226782
],
[
-0.6866041278526805,
2.391070939299887,
5.1558763003422845
],
[
2.8078230496421,
2.495446961664486,
0.2150068060116041
],
[
1.934736364111363,
0.22911905134041752,
5.2436293101271065
],
[... | [
[
4.8240896102052915,
0,
-1.3964094005234844
],
[
-2.7028706884158717,
4.886517900964373,
-0.7266482631226269
],
[
0,
0,
7.49394077
]
] | [
3,
3,
3,
3,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.455272 | 0.5456 | 0.006552 | 2 | 2 | [
"Cu",
"F",
"Li"
] |
mp-1080568 | mp-1080568 | PrNiSb2 | # generated using pymatgen
data_PrNiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43124200
_cell_length_b 4.43124200
_cell_length_c 9.79752700
_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_PrNiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43124200
_cell_length_b 4.43124200
_cell_length_c 9.79752700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.356676582886829e-16,
2.215621,
7.269627868622001
],
[
2.215621,
0,
2.5278991313780006
],
[
2.215621,
2.215621,
4.8987635
],
[
0,
0,
4.8987635
],
[
2.215621,
2.215621,
2.713353165773658e-16
],
[
0,
0,
0
],
[
-1.3... | [
[
4.431242,
0,
2.713353165773658e-16
],
[
-2.713353165773658e-16,
4.431242,
2.713353165773658e-16
],
[
0,
0,
9.797527
]
] | [
59,
59,
28,
28,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.825345 | 0 | 0 | 129 | 129 | [
"Ni",
"Pr",
"Sb"
] |
mp-753337 | mp-753337 | Li2VNiO4 | # generated using pymatgen
data_Li2VNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88963945
_cell_length_b 5.89864885
_cell_length_c 5.89277632
_cell_angle_alpha 60.45182610
_cell_angle_beta 89.00692257
_cell_angle_gamma 119.19302263
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2VNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93593270
_cell_length_b 5.96589604
_cell_length_c 8.25891234
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.8703325636179409,
2.4108998751760886,
-1.4530265689141166
],
[
1.7004405223962042,
2.4108998751760886,
0.05995216198073994
],
[
2.570773086014145,
5.469480267260663e-17,
1.5129787308948566
],
[
1.7004405223962042,
2.4108998751760886,
-2.88937226301926... | [
[
5.14154617202829,
0,
-2.8726913882102867
],
[
-1.7406651272358817,
4.821799750352177,
-2.9060531378282333
],
[
0,
0,
5.89864885
]
] | [
3,
3,
3,
3,
23,
23,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.145063 | 1.676 | 0.041217 | 74 | 74 | [
"Li",
"Ni",
"O",
"V"
] |
mp-7882 | mp-7882 | Ba(AgSn)2 | # generated using pymatgen
data_Ba(AgSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74328562
_cell_length_b 6.74328562
_cell_length_c 6.74328562
_cell_angle_alpha 137.30360382
_cell_angle_beta 137.30360382
_cell_angle_gamma 61.97125344
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba(AgSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90958200
_cell_length_b 4.90958200
_cell_length_c 11.56199001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0.6192613563282398,
3.3892798488760914,
1.5843838383192936
],
[
3.2548955404652364,
1.1297599496253639,
1.5843838387889972
],
[
2.426210127401399,
2.8300712690105287,
-0.5358126824194472
],
[
1.447946769392078,
1.6889685294909267... | [
[
4.572712632533736,
0,
-1.7872589709761513
],
[
-0.6985557357402588,
4.5190397985014545,
-1.7872589719155578
],
[
0,
0,
6.74328562
]
] | [
56,
47,
47,
50,
50
] | [
1,
1,
1
] | -0.398396 | 0 | 0 | 139 | 139 | [
"Ba",
"Ag",
"Sn"
] |
mp-1236 | mp-1236 | NdAg | # generated using pymatgen
data_NdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76307200
_cell_length_b 3.76307200
_cell_length_c 3.76307200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd... | # generated using pymatgen
data_NdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76307200
_cell_length_b 3.76307200
_cell_length_c 3.76307200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd... | [
[
1.8815359999999999,
1.881536,
1.8815360000000003
],
[
0,
0,
0
]
] | [
[
3.763072,
0,
2.3042170398805144e-16
],
[
-2.3042170398805144e-16,
3.763072,
2.3042170398805144e-16
],
[
0,
0,
3.763072
]
] | [
60,
47
] | [
1,
1,
1
] | -0.255366 | 0 | 0 | 221 | 221 | [
"Ag",
"Nd"
] |
mp-997004 | mp-997004 | CaAgO2 | # generated using pymatgen
data_CaAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77066445
_cell_length_b 5.77066445
_cell_length_c 3.45858700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.13494293
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93488600
_cell_length_b 9.22548800
_cell_length_c 3.45858700
_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
],
[
3.458587,
2.771678555372415,
2.0834968090247923
],
[
1.7292935,
0,
2.885332225
],
[
1.7292934999999998,
2.771678555372415,
-0.8018354159752079
],
[
2.993873957745,
1.3858392776862074,
3.9270806295123966
],
[
1.7292934... | [
[
3.458587,
0,
2.1177737495613235e-16
],
[
-3.394327271102188e-16,
5.54335711074483,
-1.603670831950416
],
[
0,
0,
5.77066445
]
] | [
20,
20,
47,
47,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.905569 | 0 | 0 | 67 | 67 | [
"Ca",
"Ag",
"O"
] |
mp-1104259 | mp-1104259 | V2CuS4 | # generated using pymatgen
data_V2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94402600
_cell_length_b 6.96446237
_cell_length_c 6.96446237
_cell_angle_alpha 60.54848320
_cell_angle_beta 60.09702109
_cell_angle_gamma 60.09702109
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98307300
_cell_length_b 6.98307300
_cell_length_c 9.82269200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6122678974999082,
1.4435163983037467,
2.681434463460747
],
[
3.394015184156883,
1.4435163983037467,
4.281202553916321
],
[
3.5170365773309875,
1.3173956552637454,
7.813346480215214
],
[
4.588392714329078,
4.3234885355038015,
5.9504251949875275
],
[... | [
[
6.019573585600562,
0,
3.4618247986020303
],
[
2.0359085133840544,
5.712507611196731,
3.4243348872877135
],
[
0,
0,
6.96446237
]
] | [
23,
23,
23,
23,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.047339 | 0 | 0.055852 | 119 | 119 | [
"Cu",
"S",
"V"
] |
mp-1070599 | mp-1070599 | CsYbCl3 | # generated using pymatgen
data_CsYbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42572500
_cell_length_b 5.42572500
_cell_length_c 5.42572500
_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_CsYbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42572500
_cell_length_b 5.42572500
_cell_length_c 5.42572500
_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
],
[
2.7128625,
2.7128625,
2.7128625000000004
],
[
2.7128625,
2.7128625,
3.3222983771518864e-16
],
[
2.7128625,
0,
2.7128625
],
[
-1.6611491885759432e-16,
2.7128625,
2.7128625
]
] | [
[
5.425725,
0,
3.3222983771518864e-16
],
[
-3.3222983771518864e-16,
5.425725,
3.3222983771518864e-16
],
[
0,
0,
5.425725
]
] | [
55,
70,
17,
17,
17
] | [
1,
1,
1
] | -2.700903 | 5.3852 | 0 | 221 | 221 | [
"Cl",
"Cs",
"Yb"
] |
mp-22511 | mp-22511 | Ce2MgGe2 | # generated using pymatgen
data_Ce2MgGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43768700
_cell_length_b 7.43768700
_cell_length_c 4.35896700
_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_Ce2MgGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43768700
_cell_length_b 7.43768700
_cell_length_c 4.35896700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1794835,
2.396214496164,
6.115057996164
],
[
2.1794834999999995,
6.115057996164,
5.041472503836001
],
[
2.1794835,
1.3226290038360002,
2.3962144961640006
],
[
2.1794834999999995,
5.041472503836,
1.3226290038360007
],
[
0,
0,
0
],
[
... | [
[
4.358967,
0,
2.66909749206947e-16
],
[
-4.55426978880494e-16,
7.437687,
4.55426978880494e-16
],
[
0,
0,
7.437687
]
] | [
58,
58,
58,
58,
12,
12,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.653861 | 0 | 0 | 127 | 127 | [
"Ce",
"Mg",
"Ge"
] |
mp-19862 | mp-19862 | EuSi2 | # generated using pymatgen
data_EuSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11587362
_cell_length_b 4.11587362
_cell_length_c 4.22719300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999384
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11587362
_cell_length_b 4.11587362
_cell_length_c 4.22719300
_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
],
[
-6.704220143195224e-16,
2.3763006687063153,
2.1135965000000003
],
[
2.057937001611134,
1.1881503343531574,
2.1135965000000008
]
] | [
[
4.115874003222268,
0,
1.1659322131536931e-15
],
[
-2.0579370016111347,
3.5644510030594727,
2.520245727214015e-16
],
[
0,
0,
4.227193
]
] | [
63,
14,
14
] | [
1,
1,
1
] | -0.448429 | 0 | 0.011523 | 191 | 191 | [
"Eu",
"Si"
] |
mp-7249 | mp-7249 | Ba3Nb2ZnO9 | # generated using pymatgen
data_Ba3Nb2ZnO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87142730
_cell_length_b 5.87142730
_cell_length_c 7.21180700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999215
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba3Nb2ZnO9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87142730
_cell_length_b 5.87142730
_cell_length_c 7.21180700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-5.873608265191024e-16,
3.389869998109886,
4.799796513429001
],
[
2.9357139983303675,
1.694934999054943,
2.4120104865710013
],
[
0,
0,
0
],
[
2.9357139983303675,
1.694934999054943,
5.933406032145001
],
[
-5.873608265191024e-16,
3.389869998109... | [
[
5.871427996660736,
0,
1.6632401849910375e-15
],
[
-2.935713998330369,
5.084804997164828,
3.595212324685693e-16
],
[
0,
0,
7.211807
]
] | [
56,
56,
56,
41,
41,
30,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.07131 | 2.7269 | 0 | 164 | 164 | [
"Ba",
"Nb",
"O",
"Zn"
] |
mp-977463 | mp-977463 | MgMnRh2 | # generated using pymatgen
data_MgMnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34855821
_cell_length_b 4.34855821
_cell_length_c 4.34855821
_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_MgMnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14979000
_cell_length_b 6.14979000
_cell_length_c 6.14979000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.510641253130257,
1.7752914552150967,
4.34855821
],
[
0,
0,
0
],
[
3.7659618796953858,
2.662937182822645,
6.522837314999999
],
[
1.25532062656513,
0.8876457276075476,
2.1742791050000014
]
] | [
[
3.765961879695386,
0,
2.1742791049999997
],
[
1.255320626565128,
3.5505829104301934,
2.1742791049999997
],
[
0,
0,
4.34855821
]
] | [
12,
25,
45,
45
] | [
1,
1,
1
] | -0.323568 | 0 | 0 | 225 | 225 | [
"Mg",
"Mn",
"Rh"
] |
mp-1013548 | mp-1013548 | Ca3SbN | # generated using pymatgen
data_Ca3SbN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87420100
_cell_length_b 4.87420100
_cell_length_c 4.87420100
_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_Ca3SbN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87420100
_cell_length_b 4.87420100
_cell_length_c 4.87420100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.4922936632627072e-16,
2.4371005,
2.4371005
],
[
2.4371005,
0,
2.4371005
],
[
2.4371005,
2.4371005,
2.9845873265254145e-16
],
[
0,
0,
0
],
[
2.4371005,
2.4371005,
2.4371005000000006
]
] | [
[
4.874201,
0,
2.9845873265254145e-16
],
[
-2.9845873265254145e-16,
4.874201,
2.9845873265254145e-16
],
[
0,
0,
4.874201
]
] | [
20,
20,
20,
51,
7
] | [
1,
1,
1
] | -1.203127 | 0.7798 | 0 | 221 | 221 | [
"Ca",
"Sb",
"N"
] |
mp-29641 | mp-29641 | GeSb4Te7 | # generated using pymatgen
data_GeSb4Te7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32424386
_cell_length_b 4.32424386
_cell_length_c 24.30222300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999793
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_GeSb4Te7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32424386
_cell_length_b 4.32424386
_cell_length_c 24.30222300
_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,
12.1511115
],
[
6.541343764692506e-16,
2.496603330574646,
1.9914699659580024
],
[
2.1621219976485553,
1.2483016652873227,
15.871417307955003
],
[
2.1621219976485553,
1.2483016652873227,
22.310753034042005
],
[
6.541343764692506e-16,
2.4... | [
[
4.324243995297109,
0,
1.2249586279138238e-15
],
[
-2.1621219976485535,
3.7449049958619685,
2.647835700940798e-16
],
[
0,
0,
24.302223
]
] | [
32,
51,
51,
51,
51,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.366026 | 0.5218 | 0.003847 | 164 | 164 | [
"Ge",
"Sb",
"Te"
] |
mp-758265 | mp-758265 | LiCu2F6 | # generated using pymatgen
data_LiCu2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67194100
_cell_length_b 4.67194100
_cell_length_c 9.06660600
_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_LiCu2F6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67194100
_cell_length_b 4.67194100
_cell_length_c 9.06660600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3359705,
2.3359705,
2.8607387957276425e-16
],
[
0,
0,
4.533303
],
[
2.3359705,
2.3359705,
6.06274876614
],
[
2.3359705,
2.3359705,
3.0038572338600003
],
[
0,
0,
7.53716023386
],
[
0,
0,
1.52944576614
],
[
3.22232... | [
[
4.671941,
0,
2.8607387957276425e-16
],
[
-2.8607387957276425e-16,
4.671941,
2.8607387957276425e-16
],
[
0,
0,
9.066606
]
] | [
3,
3,
29,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.106953 | 0 | 0 | 136 | 136 | [
"Cu",
"F",
"Li"
] |
mp-1228820 | mp-1228820 | CsHgBrCl2 | # generated using pymatgen
data_CsHgBrCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44250700
_cell_length_b 5.44250700
_cell_length_c 5.61260700
_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_CsHgBrCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44250700
_cell_length_b 5.44250700
_cell_length_c 5.61260700
_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
],
[
2.7212535,
2.7212535,
2.8063035000000003
],
[
2.7212535,
2.7212535,
3.3325743884435317e-16
],
[
2.7212535,
0,
2.8063035
],
[
-1.6662871942217659e-16,
2.7212535,
2.8063035
]
] | [
[
5.442507,
0,
3.3325743884435317e-16
],
[
-3.3325743884435317e-16,
5.442507,
3.3325743884435317e-16
],
[
0,
0,
5.612607
]
] | [
55,
80,
35,
17,
17
] | [
1,
1,
1
] | -1.448062 | 0 | 0.041569 | 123 | 123 | [
"Br",
"Cl",
"Cs",
"Hg"
] |
mp-12602 | mp-12602 | PrZn5 | # generated using pymatgen
data_PrZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41942636
_cell_length_b 5.41942636
_cell_length_c 4.27547200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000434
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41942636
_cell_length_b 5.41942636
_cell_length_c 4.27547200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.1377360000000016,
4.693360696445588,
3.555093607599299e-7
],
[
4.275472000000001,
3.1289071309637255,
2.3700624060689945e-7
],
[
4.275472000000001,
1.564453565481863,
2.709713298503121
],
[
2.1377360000000007,
2.346680348222794... | [
[
4.275472,
0,
2.617971549822066e-16
],
[
1.796885385518557e-15,
4.6933606964455885,
-2.70971282449064
],
[
0,
0,
5.419426360000001
]
] | [
59,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.304948 | 0 | 0.007805 | 191 | 191 | [
"Pr",
"Zn"
] |
mp-38971 | mp-38971 | Eu(YS2)2 | # generated using pymatgen
data_Eu(YS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32026000
_cell_length_b 7.32026000
_cell_length_c 7.32026000
_cell_angle_alpha 109.27287947
_cell_angle_beta 109.27287947
_cell_angle_gamma 109.86863539
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Eu(YS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.47338600
_cell_length_b 8.47338600
_cell_length_c 8.41120000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.714778572133237,
2.984740582604045,
2.4161807566587923
],
[
0.8828385466732778,
4.477110873906069,
-1.2439492435887827
],
[
5.18745189654985,
1.4899347429866179,
3.6710955801511838
],
[
2.1781040761512487,
3.7309257282550568,
2.4271463369333577
],
... | [
[
6.910012809746268,
0,
-2.4161807571539407
],
[
-3.4295571442664747,
5.969481165208091,
-2.4878984866824165
],
[
0,
0,
7.320260000000001
]
] | [
63,
63,
39,
39,
39,
39,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.358318 | 0.4536 | 0.021692 | 122 | 122 | [
"Eu",
"S",
"Y"
] |
mp-27840 | mp-27840 | Cr3Se4 | # generated using pymatgen
data_Cr3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91890700
_cell_length_b 6.91890700
_cell_length_c 6.43459467
_cell_angle_alpha 63.86083131
_cell_angle_beta 63.86083131
_cell_angle_gamma 30.84184850
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.33963000
_cell_length_b 3.67958800
_cell_length_c 6.43459467
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.19407456
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3825872118335083,
2.861669001436632,
-1.9066062075512986
],
[
0.6750710070739389,
1.2461996167456242,
2.4473385221237733
],
[
2.0901034165930774,
4.477138386127641,
0.6583560627736285
],
[
2.6621353765200357,
2.9917661975799446,
2.732146577764408
],
... | [
[
3.54711679536733,
0,
-0.978432564849891
],
[
-0.7819423717003137,
5.723338002873265,
-2.8347798502527066
],
[
0,
0,
6.918907
]
] | [
24,
24,
24,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.766725 | 0 | 0.005077 | 12 | 12 | [
"Cr",
"Se"
] |
mp-753827 | mp-753827 | Li3Mn4CuO8 | # generated using pymatgen
data_Li3Mn4CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99346200
_cell_length_b 5.99346200
_cell_length_c 6.15734625
_cell_angle_alpha 59.29034648
_cell_angle_beta 59.29034648
_cell_angle_gamma 61.78355708
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3Mn4CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.28644201
_cell_length_b 6.15430401
_cell_length_c 6.15734625
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.52055139
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.9464853846769969,
2.4682514597191028,
1.4308598217637558
],
[
2.6388615359889265,
0,
1.5857610174535834
],
[
-2.4134818142027497e-17,
3.5199503410004426e-17,
3.0059041370859543
],
[
3.585346920665923,
2.4682514597191028,
0.010716702131385092
],
[
... | [
[
5.277723071977854,
0,
-2.840286239264741
],
[
-3.38475230262386,
4.9365029194382055,
-0.3098023913796559
],
[
0,
0,
6.0118082741719086
]
] | [
3,
3,
3,
25,
25,
25,
25,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.930807 | 0 | 0.074027 | 12 | 12 | [
"Cu",
"Li",
"Mn",
"O"
] |
mp-20954 | mp-20954 | DyTiSi | # generated using pymatgen
data_DyTiSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03691400
_cell_length_b 4.03691400
_cell_length_c 7.56440300
_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_DyTiSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03691400
_cell_length_b 4.03691400
_cell_length_c 7.56440300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2359484521332847e-16,
2.018457,
2.6050215407370003
],
[
2.018457,
0,
4.959381459263001
],
[
0,
0,
0
],
[
2.018457,
2.018457,
2.4718969042665694e-16
],
[
-1.2359484521332847e-16,
2.018457,
5.771609231388
],
[
2.018457,
0,
... | [
[
4.036914,
0,
2.4718969042665694e-16
],
[
-2.4718969042665694e-16,
4.036914,
2.4718969042665694e-16
],
[
0,
0,
7.564403
]
] | [
66,
66,
22,
22,
14,
14
] | [
1,
1,
1
] | -0.628807 | 0 | 0.000546 | 129 | 129 | [
"Dy",
"Si",
"Ti"
] |
mp-989526 | mp-989526 | Cs2KTlF6 | # generated using pymatgen
data_Cs2KTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76494149
_cell_length_b 6.76494149
_cell_length_c 6.76494149
_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_Cs2KTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.56707200
_cell_length_b 9.56707200
_cell_length_c 9.56707200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.85861118545535,
4.142663697570836,
10.147412234999997
],
[
1.9528703951517836,
1.3808878991902789,
3.382470744999999
],
[
3.9057407903035672,
2.7617757983805573,
6.764941489999998
],
[
0,
0,
0
],
[
4.959087835522119,
1.2721181211468575,
... | [
[
5.858611185455352,
0,
3.382470744999999
],
[
1.9528703951517823,
5.5235515967611155,
3.382470745
],
[
0,
0,
6.764941489999998
]
] | [
55,
55,
19,
81,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.731826 | 3.929 | 0 | 225 | 225 | [
"Cs",
"F",
"K",
"Tl"
] |
mp-20630 | mp-20630 | Ho(MnSn)6 | # generated using pymatgen
data_Ho(MnSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45538972
_cell_length_b 5.45538972
_cell_length_c 8.99316200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999656
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ho(MnSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45538972
_cell_length_b 5.45538972
_cell_length_c 8.99316200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
-1.3638475009140387,
2.3622530015899965,
2.2354122920160004
],
[
-1.3638475009140387,
2.3622530015899965,
6.757749707984
],
[
2.7276950018280797,
1.2583400173006262e-16,
6.757749707984001
],
[
1.3638475009140405,
2.36225300158999... | [
[
5.455390003656159,
0,
1.5453862133776963e-15
],
[
-2.727695001828078,
4.724506003179994,
3.340462779349688e-16
],
[
0,
0,
8.993162
]
] | [
67,
25,
25,
25,
25,
25,
25,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.138356 | 0 | 0 | 191 | 191 | [
"Ho",
"Mn",
"Sn"
] |
mp-1176621 | mp-1176621 | LiMnF4 | # generated using pymatgen
data_LiMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62709786
_cell_length_b 4.62709786
_cell_length_c 3.18756600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 92.79295897
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38228600
_cell_length_b 6.70123600
_cell_length_c 3.18756600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.5937829999999997,
2.310800741356975,
2.2008165688599948
],
[
-8.680452147857481e-17,
1.4176254172061942,
3.1386276660740124
],
[
3.187566,
3.2039760655077556,
1.2630054716459775
],
[
1.593783,
0.9754259657386408,
0.92899988... | [
[
3.187566,
0,
1.951821249485466e-16
],
[
-2.82991473137015e-16,
4.62160148271395,
-0.22546472228001072
],
[
0,
0,
4.62709786
]
] | [
3,
25,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.919268 | 1.3524 | 0.01634 | 65 | 65 | [
"F",
"Li",
"Mn"
] |
mp-625403 | mp-625403 | Nd(HO)3 | # generated using pymatgen
data_Nd(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70944200
_cell_length_b 6.52242100
_cell_length_c 6.54571285
_cell_angle_alpha 61.00502949
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52242100
_cell_length_b 3.70944200
_cell_length_c 6.54571285
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.99497051
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7820815000000003,
1.8779155592305354,
3.3274989977390965
],
[
0.9273604999999994,
3.8269999393053054,
0.05658217608378279
],
[
2.7820815000000003,
1.6264428840550755,
0.08794711171643446
],
[
2.7820815,
4.862670298909502,
1.959222746952338
],
[
... | [
[
3.709442,
0,
2.2713781359613784e-16
],
[
-3.4932532523440223e-16,
5.704915498535841,
-3.1616316761771204
],
[
0,
0,
6.54571285
]
] | [
60,
60,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.210551 | 3.8984 | 0 | 11 | 11 | [
"H",
"Nd",
"O"
] |
mp-24412 | mp-24412 | K2NaAlH6 | # generated using pymatgen
data_K2NaAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74650690
_cell_length_b 5.74650690
_cell_length_c 5.74650690
_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_K2NaAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.12678799
_cell_length_b 8.12678799
_cell_length_c 8.12678799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.976620958422561,
3.5190024270956886,
8.61976035
],
[
1.6588736528075188,
1.1730008090318966,
2.8732534499999995
],
[
3.3177473056150406,
2.3460016180637924,
5.746506899999999
],
[
0,
0,
0
],
[
2.38322415105323,
3.6676169375967937,
7.365... | [
[
4.976620958422562,
0,
2.8732534500000004
],
[
1.6588736528075205,
4.692003236127585,
2.87325345
],
[
0,
0,
5.746506899999999
]
] | [
19,
19,
11,
13,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.342497 | 2.3908 | 0 | 225 | 225 | [
"Al",
"H",
"K",
"Na"
] |
mp-753510 | mp-753510 | Sb3O4F | # generated using pymatgen
data_Sb3O4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36741500
_cell_length_b 5.67027000
_cell_length_c 9.46993605
_cell_angle_alpha 87.58511989
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sb3O4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67027000
_cell_length_b 5.36741500
_cell_length_c 9.46993605
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.41488011
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5752504238599996,
4.644557405245683,
1.6038315393453824
],
[
3.79216457614,
1.8119402290787208,
1.7232903251625393
],
[
4.4237160947,
4.248925764250443,
4.555779846274264
],
[
0.9436989052999998,
1.4163085880834818,
4.675238632091421
],
[
1.575... | [
[
5.367415,
0,
3.2865937997227456e-16
],
[
-3.4689555580026846e-16,
5.665234352333925,
-0.23891757163431374
],
[
0,
0,
9.46993605
]
] | [
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.898323 | 2.6375 | 0.021998 | 13 | 13 | [
"F",
"O",
"Sb"
] |
mp-1185333 | mp-1185333 | LiAu3 | # generated using pymatgen
data_LiAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67770992
_cell_length_b 5.67770992
_cell_length_c 4.88188600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999904
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67770992
_cell_length_b 5.67770992
_cell_length_c 4.88188600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6614145000000002,
1.6390136912014603,
2.8388549325380636
],
[
1.2204715000000013,
3.278027382402922,
-5.4923874590564284e-8
],
[
1.2204715000000002,
0.8285902594773692,
1.4351604003051586
],
[
3.6614145000000002,
1.657185435995812,
0.000002811088551956... | [
[
4.881886,
0,
2.9892930318511375e-16
],
[
1.88252295457399e-15,
4.917041073604382,
-2.8388550423858114
],
[
0,
0,
5.67770992
]
] | [
3,
3,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.350108 | 0 | 0.016059 | 194 | 194 | [
"Au",
"Li"
] |
mp-754401 | mp-754401 | Al2O3 | # generated using pymatgen
data_Al2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59784556
_cell_length_b 5.59784556
_cell_length_c 4.96874100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.67862873
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Al2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54032800
_cell_length_b 9.72873400
_cell_length_c 4.96874100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
0.3421524740010021,
4.792249348600596,
0.9992722889879405
],
[
0.3421524740010009,
1.5856950246746375,
0.966455896473066
],
[
2.8265229740010014,
3.228690870270918,
1.8896889472211411
],
[
2.826522974001,
0.022136546344960154,
1.8568725547062659
],
[... | [
[
4.968741,
0,
3.042476380721109e-16
],
[
1.843220714194396e-15,
4.814385894945556,
-2.7417007163057927
],
[
0,
0,
5.59784556
]
] | [
13,
13,
13,
13,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.380951 | 4.2347 | 0.0456 | 36 | 36 | [
"Al",
"O"
] |
mp-780415 | mp-780415 | NaEuO2 | # generated using pymatgen
data_NaEuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92029428
_cell_length_b 5.92029428
_cell_length_c 5.92029403
_cell_angle_alpha 34.58169865
_cell_angle_beta 34.58169865
_cell_angle_gamma 34.58169882
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaEuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51928795
_cell_length_b 3.51928795
_cell_length_c 16.68210981
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.438780737098991,
1.4990830694296366,
4.006157936491156
],
[
3.706883312091302,
2.2785672893732425,
5.8527519974497695
],
[
1.1706781621066804,
0.7195988494860307,
2.1595638755325437
]
] | [
[
3.3602453094835334,
0,
1.0460109214911555
],
[
1.5173161647144493,
2.9981661388592733,
1.0460109214911555
],
[
0,
0,
5.92029403
]
] | [
11,
63,
8,
8
] | [
1,
1,
1
] | -2.606408 | 0 | 0.02067 | 166 | 166 | [
"Eu",
"Na",
"O"
] |
mp-866052 | mp-866052 | Gd2PdRu | # generated using pymatgen
data_Gd2PdRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93330724
_cell_length_b 4.93330724
_cell_length_c 4.93330724
_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_Gd2PdRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97675001
_cell_length_b 6.97675001
_cell_length_c 6.97675001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4241231315045648,
1.007007123531499,
2.466653619999999
],
[
4.272369394513696,
3.021021370594497,
7.39996086
],
[
0,
0,
0
],
[
2.8482462630091305,
2.0140142470629976,
4.93330724
]
] | [
[
4.272369394513695,
0,
2.4666536199999998
],
[
1.4241231315045648,
4.028028494125996,
2.46665362
],
[
0,
0,
4.93330724
]
] | [
64,
64,
46,
44
] | [
1,
1,
1
] | -0.579385 | 0 | 0 | 225 | 225 | [
"Gd",
"Pd",
"Ru"
] |
mp-865224 | mp-865224 | Th2BiTe | # generated using pymatgen
data_Th2BiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51124541
_cell_length_b 5.51124541
_cell_length_c 5.51124541
_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_Th2BiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79407800
_cell_length_b 7.79407800
_cell_length_c 7.79407800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.772878531550384,
3.3749347754389665,
8.266868115
],
[
1.5909595105167942,
1.1249782584796553,
2.755622704999998
],
[
3.1819190210335893,
2.2499565169593105,
5.511245409999999
],
[
0,
0,
0
]
] | [
[
4.7728785315503846,
0,
2.7556227049999995
],
[
1.5909595105167933,
4.499913033918623,
2.755622705
],
[
0,
0,
5.511245409999999
]
] | [
90,
90,
83,
52
] | [
1,
1,
1
] | -0.947282 | 0 | 0 | 225 | 225 | [
"Th",
"Bi",
"Te"
] |
mp-1214598 | mp-1214598 | Ba2NdDyTi2Cu2O11 | # generated using pymatgen
data_Ba2NdDyTi2Cu2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91282600
_cell_length_b 3.91282600
_cell_length_c 16.02111400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_st... | # generated using pymatgen
data_Ba2NdDyTi2Cu2O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91282600
_cell_length_b 3.91282600
_cell_length_c 16.02111400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_st... | [
[
1.9564129999999997,
1.956413,
4.298096400578
],
[
1.9564129999999997,
1.956413,
11.723017599422
],
[
1.9564129999999997,
1.956413,
2.3959149182602706e-16
],
[
1.9564129999999997,
1.956413,
8.010557
],
[
0,
0,
2.014639064386
],
[
0... | [
[
3.912826,
0,
2.3959149182602706e-16
],
[
-2.3959149182602706e-16,
3.912826,
2.3959149182602706e-16
],
[
0,
0,
16.021114
]
] | [
56,
56,
60,
66,
22,
22,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.042936 | 0 | 0.024964 | 123 | 123 | [
"Ba",
"Cu",
"Dy",
"Nd",
"O",
"Ti"
] |
mp-1103017 | mp-1103017 | NiBiSe | # generated using pymatgen
data_NiBiSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23738800
_cell_length_b 6.23738800
_cell_length_c 6.23738800
_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_NiBiSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23738800
_cell_length_b 6.23738800
_cell_length_c 6.23738800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6570931073479997,
4.580294892652,
1.4616008926520005
],
[
4.775787107348,
4.775787107348,
4.775787107348001
],
[
1.461600892652,
1.657093107348,
4.580294892652001
],
[
4.580294892652,
1.461600892652,
1.6570931073480004
],
[
2.388919604,
5.5... | [
[
6.237388,
0,
3.8192986246200555e-16
],
[
-3.8192986246200555e-16,
6.237388,
3.8192986246200555e-16
],
[
0,
0,
6.237388
]
] | [
28,
28,
28,
28,
83,
83,
83,
83,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.385153 | 0 | 0.024556 | 198 | 198 | [
"Bi",
"Ni",
"Se"
] |
mp-1079513 | mp-1079513 | K2As2Pt | # generated using pymatgen
data_K2As2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81648365
_cell_length_b 7.81648365
_cell_length_c 6.32690700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 130.50941111
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2As2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54372800
_cell_length_b 14.19751001
_cell_length_c 6.32690700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.581726750000001,
2.491214144738747,
5.405028713011634
],
[
4.7451802500000015,
3.451652749202357,
-0.3276524484812875
],
[
1.5817267500000018,
4.730664676382575,
2.447338294604104
],
[
4.7451802500000015,
1.2122022175585305,
2.6300379699262426
],
[... | [
[
6.326907,
0,
3.874113203026492e-16
],
[
2.275267417203214e-15,
5.942866893941106,
-2.739107385469655
],
[
0,
0,
7.816483650000001
]
] | [
19,
19,
19,
19,
33,
33,
33,
33,
78,
78
] | [
1,
1,
1
] | -0.499497 | 0.4389 | 0 | 63 | 63 | [
"As",
"K",
"Pt"
] |
mp-1188684 | mp-1188684 | Tb6RuBr10 | # generated using pymatgen
data_Tb6RuBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38210900
_cell_length_b 9.23488043
_cell_length_c 9.28342437
_cell_angle_alpha 108.83180617
_cell_angle_beta 97.11563640
_cell_angle_gamma 105.91514368
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tb6RuBr10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38210900
_cell_length_b 9.23488043
_cell_length_c 9.28342437
_cell_angle_alpha 108.83180617
_cell_angle_beta 97.11563640
_cell_angle_gamma 105.91514368
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.7668666583893369,
0.3609577461292056,
6.718827358765226
],
[
3.6342820633572077,
7.875949426733868,
-1.3307793973224074
],
[
6.281356543199439,
2.4654216335383383,
-0.9124389068056431
],
[
-1.880207821452894,
5.771485539324736,
6.300486868248461
],
... | [
[
7.325253246021004,
0,
-0.9144387183074381
],
[
-2.9241045242744588,
8.236907172863074,
-2.980937690249745
],
[
0,
0,
9.28342437
]
] | [
65,
65,
65,
65,
65,
65,
44,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.88598 | 0 | 0 | 2 | 2 | [
"Br",
"Ru",
"Tb"
] |
mp-1218436 | mp-1218436 | SrAlSi5N7O2 | # generated using pymatgen
data_SrAlSi5N7O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93742200
_cell_length_b 6.80448568
_cell_length_c 6.86298414
_cell_angle_alpha 75.32170240
_cell_angle_beta 69.49518429
_cell_angle_gamma 69.07919226
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_SrAlSi5N7O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93742200
_cell_length_b 6.80448568
_cell_length_c 6.86298414
_cell_angle_alpha 75.32170240
_cell_angle_beta 69.49518429
_cell_angle_gamma 69.07919226
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.314840021389862,
0.06565065067556365,
7.334587825736999
],
[
4.843538405343085,
3.3146536958449766,
3.3458932788108915
],
[
2.153927590167868,
2.092333139333799,
3.4167962453227916
],
[
5.864078295304716,
4.154292950434153,
7.385567085874237
],
[
... | [
[
4.624600524983031,
0,
1.7295103325538896
],
[
1.9492639954306294,
6.2871720623983585,
1.7241991483701833
],
[
0,
0,
6.86298414
]
] | [
38,
13,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
8,
8
] | [
1,
1,
1
] | -1.781298 | 3.6163 | 0.018362 | 1 | 1 | [
"Al",
"N",
"O",
"Si",
"Sr"
] |
mp-21297 | mp-21297 | LiSn4Ru | # generated using pymatgen
data_LiSn4Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38612371
_cell_length_b 7.38612371
_cell_length_c 7.38612371
_cell_angle_alpha 125.91694547
_cell_angle_beta 125.91694547
_cell_angle_gamma 80.02468870
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiSn4Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71599800
_cell_length_b 6.71599800
_cell_length_c 11.31415200
_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
],
[
2.2116229003139356,
2.8875907516066883,
-3.0533356144106865
],
[
3.886874809928958,
1.1698323156539077,
2.5931167178334023
],
[
2.0316185900686747,
4.057423067260596,
1.615673760690004
],
[
1.176327157099287,
0.13100999240039515,... | [
[
5.98178658812435,
0,
-3.0533356140409036
],
[
-1.5585407874964783,
5.775181503213377,
-3.0533356147804693
],
[
0,
0,
7.38612371
]
] | [
3,
3,
50,
50,
50,
50,
50,
50,
50,
50,
44,
44
] | [
1,
1,
1
] | -0.256287 | 0 | 0 | 140 | 140 | [
"Li",
"Sn",
"Ru"
] |
mp-1189947 | mp-1189947 | Lu3Os | # generated using pymatgen
data_Lu3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28959900
_cell_length_b 8.84813300
_cell_length_c 6.16079900
_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_Lu3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16079900
_cell_length_b 7.28959900
_cell_length_c 8.84813300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
2.052297684478,
4.924947849187,
0.5483807389410005
],
[
1.028101815522,
1.2801483491869998,
3.8756857610590005
],
[
4.108501315522,
2.3646511508129997,
4.972447238941
],
[
5.132697184478,
6.009450650813,
8.299752261059004
],
[
4.108501315521999,
... | [
[
6.160799,
0,
3.772401387770107e-16
],
[
-4.463592041208874e-16,
7.289599,
4.463592041208874e-16
],
[
0,
0,
8.848133
]
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
76,
76,
76,
76
] | [
1,
1,
1
] | -0.337129 | 0 | 0 | 62 | 62 | [
"Lu",
"Os"
] |
mp-775434 | mp-775434 | CrBiO4 | # generated using pymatgen
data_CrBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14323713
_cell_length_b 6.14323713
_cell_length_c 6.14323713
_cell_angle_alpha 106.03681455
_cell_angle_beta 106.03681455
_cell_angle_gamma 116.58276592
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CrBiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39103200
_cell_length_b 7.39103200
_cell_length_c 6.45776600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.035082140687876,
3.647267813826824,
1.3745189404587765
],
[
1.2780016775625438,
2.4315118758845493,
4.446137505732495
],
[
0,
0,
0
],
[
3.591085495812963,
1.215755937942275,
1.3745189410062146
],
[
-2.075804495092093,
3.680472540003903,
... | [
[
5.904169314063383,
0,
-1.6970996237200657
],
[
-3.348165958938296,
4.8630237517690995,
-1.6970996248149424
],
[
0,
0,
6.143237129999999
]
] | [
24,
24,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.735555 | 0.021 | 0.052431 | 141 | 141 | [
"Bi",
"Cr",
"O"
] |
mvc-5988 | mvc-5988 | Ca2MoWO6 | # generated using pymatgen
data_Ca2MoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60569200
_cell_length_b 5.62752861
_cell_length_c 5.71474260
_cell_angle_alpha 60.58340427
_cell_angle_beta 60.67811640
_cell_angle_gamma 60.79860257
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2MoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60569200
_cell_length_b 5.62752861
_cell_length_c 5.71474260
_cell_angle_alpha 60.58340427
_cell_angle_beta 60.67811640
_cell_angle_gamma 60.79860257
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.406276750104906,
3.3795285902424355,
4.1337127289625055
],
[
4.077764458646155,
1.25517508367362,
7.09021899669396
],
[
2.443751799278146,
0,
4.229968416141814
],
[
0.7982688050973842,
2.3173518369580277,
1.3819974466864184
],
[
2.5147247592924... | [
[
4.887503598556292,
0,
2.7451942322836276
],
[
1.5965376101947684,
4.634703673916055,
2.763994893372837
],
[
0,
0,
5.7147426
]
] | [
20,
20,
42,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.637374 | 1.8178 | 0.024618 | 2 | 2 | [
"Ca",
"Mo",
"O",
"W"
] |
mp-1215462 | mp-1215462 | ZnCu | # generated using pymatgen
data_ZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.59115508
_cell_length_b 2.59115508
_cell_length_c 4.14074600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.90206392
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97607800
_cell_length_b 4.24255800
_cell_length_c 4.14074600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn... | [
[
0.8545455571285792,
1.2182002923316648,
2.070373
],
[
0,
0,
0
]
] | [
[
2.59115508,
0,
1.586624887408202e-16
],
[
-0.8820639657428417,
2.43640058466333,
1.586624887408202e-16
],
[
0,
0,
4.140746
]
] | [
30,
29
] | [
1,
1,
1
] | -0.052447 | 0 | 0.038271 | 65 | 65 | [
"Cu",
"Zn"
] |
mp-5496 | mp-5496 | Al5C3N | # generated using pymatgen
data_Al5C3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34566175
_cell_length_b 3.34566175
_cell_length_c 20.97145600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999513
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Al5C3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34566175
_cell_length_b 3.34566175
_cell_length_c 20.97145600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6728309981371199,
0.9658093322922165,
15.728592
],
[
2.4215370587453398e-17,
1.9316186645844333,
5.242864000000001
],
[
0,
0,
3.24659110336
],
[
0,
0,
13.73231910336
],
[
2.4215370587453398e-17,
1.9316186645844333,
1.0292580890240024
... | [
[
3.3456619962742393,
0,
9.477489089137145e-16
],
[
-1.6728309981371192,
2.8974279968766496,
2.0486269765836163e-16
],
[
0,
0,
20.971456
]
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
6,
6,
6,
6,
6,
6,
7,
7
] | [
1,
1,
1
] | -0.370659 | 1.783 | 0.053049 | 194 | 194 | [
"Al",
"C",
"N"
] |
mp-1009654 | mp-1009654 | CaGe2 | # generated using pymatgen
data_CaGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06636801
_cell_length_b 4.06636801
_cell_length_c 4.97074800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000015
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06636801
_cell_length_b 4.06636801
_cell_length_c 4.97074800
_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
],
[
6.673618694845087e-16,
2.34771866697187,
1.956560974020001
],
[
2.033184000390265,
1.1738593334859349,
3.014187025980001
]
] | [
[
4.066368000780529,
0,
1.151908304028657e-15
],
[
-2.0331840003902646,
3.5215780004578057,
2.489932283800846e-16
],
[
0,
0,
4.970748
]
] | [
20,
32,
32
] | [
1,
1,
1
] | -0.461078 | 0 | 0.018038 | 164 | 164 | [
"Ca",
"Ge"
] |
mp-1079634 | mp-1079634 | Tb2SnAu2 | # generated using pymatgen
data_Tb2SnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90995000
_cell_length_b 7.90995000
_cell_length_c 3.85080200
_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_Tb2SnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90995000
_cell_length_b 7.90995000
_cell_length_c 3.85080200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9254009999999997,
5.319488834700001,
1.3645138347000008
],
[
1.9254009999999997,
2.5904611653000007,
6.545436165300001
],
[
1.925401,
1.3645138347000003,
2.5904611653000007
],
[
1.9254009999999995,
6.545436165300001,
5.319488834700002
],
[
3.85... | [
[
3.850802,
0,
2.3579361717251127e-16
],
[
-4.843447474457803e-16,
7.90995,
4.843447474457803e-16
],
[
0,
0,
7.90995
]
] | [
65,
65,
65,
65,
50,
50,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.841578 | 0 | 0.004586 | 127 | 127 | [
"Au",
"Sn",
"Tb"
] |
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