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-1222015 | mp-1222015 | MgCdAu2 | # generated using pymatgen
data_MgCdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21493000
_cell_length_b 3.21493000
_cell_length_c 7.32372500
_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_MgCdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21493000
_cell_length_b 3.21493000
_cell_length_c 7.32372500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.607465,
1.607465,
3.6618625
],
[
1.607465,
1.607465,
1.9685768669914e-16
],
[
0,
0,
5.3425841502499996
],
[
0,
0,
1.9811408497499996
]
] | [
[
3.21493,
0,
1.9685768669914e-16
],
[
-1.9685768669914e-16,
3.21493,
1.9685768669914e-16
],
[
0,
0,
7.323725
]
] | [
12,
48,
79,
79
] | [
1,
1,
1
] | -0.401489 | 0 | 0 | 123 | 123 | [
"Au",
"Cd",
"Mg"
] |
mp-36515 | mp-36515 | Pr2USe4 | # generated using pymatgen
data_Pr2USe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70755838
_cell_length_b 7.70755838
_cell_length_c 7.70755838
_cell_angle_alpha 109.33885962
_cell_angle_beta 109.33885962
_cell_angle_gamma 109.73626823
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pr2USe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91445400
_cell_length_b 8.91445400
_cell_length_c 8.87078600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6539304029589643,
4.723212456585165,
-1.301017773855375
],
[
-0.9043580377882324,
3.1367563522166155,
5.129605917204575
],
[
0.4740658171593642,
3.9299844044008903,
1.2758267272831667
],
[
4.084746202430766,
0.7859968808801778,
0.0003693207075673538
... | [
[
7.27267150121923,
0,
-2.5523920950469656
],
[
-3.6184793088387983,
6.287975047041424,
-2.602774189283068
],
[
0,
0,
7.707558380000001
]
] | [
59,
59,
59,
59,
92,
92,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.851886 | 0 | 0.050122 | 122 | 122 | [
"Pr",
"Se",
"U"
] |
mp-2337 | mp-2337 | HfCo2 | # generated using pymatgen
data_HfCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86483384
_cell_length_b 4.86483384
_cell_length_c 4.86483384
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HfCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87991400
_cell_length_b 6.87991400
_cell_length_c 6.87991400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
1.4043565635434003,
0.9930300492853751,
2.4324169200000005
],
[
2.808713127086801,
1.9860600985707493,
4.864833839999999
],
[
4.915247972401901,
3.475605172498813,
8.51345922
],
[
4.213069690630202,
1.4895450739280622,
7.29725076
],
[
4.915247972... | [
[
4.213069690630202,
0,
2.4324169199999996
],
[
1.4043565635433994,
3.9721201971415003,
2.432416919999999
],
[
0,
0,
4.86483384
]
] | [
72,
72,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.369197 | 0 | 0 | 227 | 227 | [
"Hf",
"Co"
] |
mp-22126 | mp-22126 | U2S3 | # generated using pymatgen
data_U2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80407400
_cell_length_b 10.44537900
_cell_length_c 10.50978400
_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_U2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80407400
_cell_length_b 10.44537900
_cell_length_c 10.50978400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9510184999999998,
3.313493571759,
10.401596283504
],
[
2.8530554999999995,
7.1318854282410005,
0.1081877164960006
],
[
2.8530554999999995,
8.536183071759,
5.363079716496001
],
[
0.9510184999999999,
1.909195928241,
5.1467042835039996
],
[
0.9510... | [
[
3.804074,
0,
2.329323523909834e-16
],
[
-6.395949979115491e-16,
10.445379,
6.395949979115491e-16
],
[
0,
0,
10.509784
]
] | [
92,
92,
92,
92,
92,
92,
92,
92,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.776438 | 0 | 0 | 62 | 62 | [
"S",
"U"
] |
mp-8181 | mp-8181 | Li2CeN2 | # generated using pymatgen
data_Li2CeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59128162
_cell_length_b 3.59128162
_cell_length_c 5.47157000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999291
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2CeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59128162
_cell_length_b 3.59128162
_cell_length_c 5.47157000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.4651717618741367e-15,
2.0734273359762527,
3.3143980559300004
],
[
1.7956410024304046,
1.036713667988126,
2.157171944070001
],
[
0,
0,
0
],
[
-1.4651717618741367e-15,
2.0734273359762527,
1.234884104870001
],
[
1.7956410024304046,
1.03671366... | [
[
3.591282004860809,
0,
1.0173273945481067e-15
],
[
-1.7956410024304057,
3.1101410039643786,
2.1990257703848606e-16
],
[
0,
0,
5.47157
]
] | [
3,
3,
58,
7,
7
] | [
1,
1,
1
] | -1.131878 | 1.2874 | 0 | 164 | 164 | [
"Li",
"Ce",
"N"
] |
mp-1225929 | mp-1225929 | CsBa2Co2F9 | # generated using pymatgen
data_CsBa2Co2F9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96310093
_cell_length_b 7.96310093
_cell_length_c 7.96310101
_cell_angle_alpha 44.31315379
_cell_angle_beta 44.31315379
_cell_angle_gamma 44.31315708
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CsBa2Co2F9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00639180
_cell_length_b 6.00639180
_cell_length_c 21.50508234
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.690840862658545,
1.084437469878008,
3.810828984761327
],
[
7.876398528825927,
5.051605908625208,
4.546885897111308
],
[
6.251483826521775,
4.009450832148245,
8.537260160463312
],
[
3.070008569519939,
1.9689802861751173,
8.387047400553758
],
[
4... | [
[
5.562859652017758,
0,
2.265244490806161
],
[
2.3202158417513927,
5.055888245969545,
2.265244490806161
],
[
0,
0,
7.96310101
]
] | [
55,
56,
56,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.192941 | 0 | 0.026348 | 160 | 160 | [
"Ba",
"Co",
"Cs",
"F"
] |
mp-1218000 | mp-1218000 | Ta4C3 | # generated using pymatgen
data_Ta4C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.41286404
_cell_length_b 10.41286404
_cell_length_c 10.41286403
_cell_angle_alpha 17.31660285
_cell_angle_beta 17.31660285
_cell_angle_gamma 17.31660409
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ta4C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13513389
_cell_length_b 3.13513389
_cell_length_c 30.76300447
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.890526089944707,
1.6946460797166383,
1.8436713314763273
],
[
1.7314065875375528,
1.0150821319942498,
9.455597833842411
],
[
3.646265196471911,
2.1377177816535617,
7.293603996847966
],
[
0.9488372711266816,
0.5562805218736574,
4.181858895910794
],
[... | [
[
3.0994048801207477,
0,
0.47196734486093495
],
[
1.5137673832334029,
2.704592191139914,
0.47196734486093495
],
[
0,
0,
10.41286403
]
] | [
73,
73,
73,
73,
6,
6,
6
] | [
1,
1,
1
] | -0.552441 | 0 | 0.032997 | 160 | 160 | [
"C",
"Ta"
] |
mp-1176628 | mp-1176628 | LiMnF4 | # generated using pymatgen
data_LiMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55489000
_cell_length_b 4.64081200
_cell_length_c 5.33779772
_cell_angle_alpha 84.89122534
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64081200
_cell_length_b 5.55489000
_cell_length_c 5.33779772
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.10877466
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.963920500435388,
3.987444748162173,
3.5848704810600007
],
[
2.2015775001451297,
1.329148249387391,
1.9700195189400005
],
[
-0.35648549956461223,
3.9874447481621735,
0.8594136965700002
],
[
-0.11882849985487073,
1.329148249387391,
4.69547630343
],
[... | [
[
4.640812,
0,
2.8416777806223137e-16
],
[
-0.47531399941948294,
5.316592997549564,
3.2684584461470203e-16
],
[
0,
0,
5.55489
]
] | [
3,
3,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.918131 | 2.0991 | 0.017476 | 13 | 13 | [
"F",
"Li",
"Mn"
] |
mp-1205563 | mp-1205563 | Ho2MgCu2 | # generated using pymatgen
data_Ho2MgCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68233500
_cell_length_b 7.68233500
_cell_length_c 3.61785700
_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_Ho2MgCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68233500
_cell_length_b 7.68233500
_cell_length_c 3.61785700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8089284999999997,
5.199596386375,
1.3584288863750005
],
[
1.8089284999999997,
2.482738613625,
6.323906113625
],
[
1.8089285,
1.358428886375,
2.482738613625
],
[
1.8089284999999995,
6.323906113625,
5.199596386375001
],
[
0,
0,
0
],
[... | [
[
3.617857,
0,
2.215298497411423e-16
],
[
-4.704073483863841e-16,
7.682335,
4.704073483863841e-16
],
[
0,
0,
7.682335
]
] | [
67,
67,
67,
67,
12,
12,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.23527 | 0 | 0 | 127 | 127 | [
"Cu",
"Ho",
"Mg"
] |
mp-11014 | mp-11014 | K2TeOF4 | # generated using pymatgen
data_K2TeOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83890020
_cell_length_b 7.83890020
_cell_length_c 6.72101500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.51154506
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2TeOF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43772800
_cell_length_b 14.29507200
_cell_length_c 6.72101500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5062129973141007,
1.68025375,
5.5650837137354
],
[
3.363729402773265,
5.04076125,
-0.36968839044991675
],
[
4.405227412878365,
1.68025375,
1.9429736299511038
],
[
1.464714987209002,
5.04076125,
3.25242169333438
],
[
0.6458286726848129,
1.68... | [
[
5.869942400087363,
0,
-2.643504876714516
],
[
2.5731867654018514e-15,
6.721015,
4.115434753385674e-16
],
[
0,
0,
7.8389002
]
] | [
19,
19,
19,
19,
52,
52,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.608076 | 4.9389 | 0.005203 | 63 | 63 | [
"F",
"K",
"O",
"Te"
] |
mp-7088 | mp-7088 | Ta2C | # generated using pymatgen
data_Ta2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12505250
_cell_length_b 3.12505250
_cell_length_c 4.97079000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001063
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Ta2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12505250
_cell_length_b 3.12505250
_cell_length_c 4.97079000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
1.5625259989451605,
0.9021249993688777,
3.7160184510900005
],
[
-1.1565015604028935e-16,
1.8042499987377554,
1.2547715489100004
],
[
0,
0,
0
]
] | [
[
3.1250519978903206,
0,
8.852551825610071e-16
],
[
-1.5625259989451605,
2.7063749981066327,
1.913542770646217e-16
],
[
0,
0,
4.97079
]
] | [
73,
73,
6
] | [
1,
1,
1
] | -0.59766 | 0 | 0 | 164 | 164 | [
"Ta",
"C"
] |
mp-1215307 | mp-1215307 | ZrAlMo | # generated using pymatgen
data_ZrAlMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31883871
_cell_length_b 5.31883871
_cell_length_c 8.88974300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.25473950
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrAlMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29834600
_cell_length_b 9.22430000
_cell_length_c 8.88974300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.649173000679006,
1.524177210964587,
7.235210702069001
],
[
1.2003295517460365e-15,
3.045421094528279,
6.091723059979
],
[
1.2003295517460365e-15,
3.045421094528279,
2.7980199400210006
],
[
2.649173000679006,
1.524177210964587,
1.6545322979310009
],
... | [
[
5.298346001358011,
0,
1.5008992681945722e-15
],
[
-2.649173000679004,
4.612150001405837,
3.2568494006912684e-16
],
[
0,
0,
8.889743
]
] | [
40,
40,
40,
40,
13,
13,
13,
13,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.343617 | 0 | 0.012947 | 38 | 38 | [
"Al",
"Mo",
"Zr"
] |
mp-12641 | mp-12641 | Ba2HoNbO6 | # generated using pymatgen
data_Ba2HoNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03814602
_cell_length_b 6.03814602
_cell_length_c 6.03814602
_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_Ba2HoNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53922799
_cell_length_b 8.53922799
_cell_length_c 8.53922799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7430626150266335,
1.232531395118089,
3.01907301
],
[
5.229187845079902,
3.6975941853542684,
9.057219029999999
],
[
3.4861252300532684,
2.4650627902361784,
6.038146019999999
],
[
0,
0,
0
],
[
4.401327228323461,
1.1707717119715118,
4.4529... | [
[
5.229187845079902,
0,
3.019073009999999
],
[
1.7430626150266328,
4.930125580472358,
3.019073009999999
],
[
0,
0,
6.03814602
]
] | [
56,
56,
67,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.470264 | 2.8596 | 0 | 225 | 225 | [
"Ba",
"Ho",
"Nb",
"O"
] |
mp-1113328 | mp-1113328 | CsRb2YF6 | # generated using pymatgen
data_CsRb2YF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07844859
_cell_length_b 7.07844859
_cell_length_c 7.07844859
_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_CsRb2YF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.01043800
_cell_length_b 10.01043800
_cell_length_c 10.01043800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.0867441988814255,
2.8897645360038426,
7.078448589999999
],
[
2.043372099440711,
1.444882268001922,
3.5392242949999995
],
[
6.130116298322139,
4.334646804005763,
10.617672885
],
[
0,
0,
0
],
[
2.936713947595197,
4.516152914512164,
5.0865... | [
[
6.1301162983221404,
0,
3.539224294999999
],
[
2.043372099440712,
5.779529072007683,
3.5392242950000004
],
[
0,
0,
7.078448589999999
]
] | [
55,
37,
37,
39,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.487253 | 5.5117 | 0.057471 | 225 | 225 | [
"Cs",
"F",
"Rb",
"Y"
] |
mp-1027471 | mp-1027471 | TeMo2SeS2 | # generated using pymatgen
data_TeMo2SeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30807836
_cell_length_b 3.30807836
_cell_length_c 37.56258600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000718
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_TeMo2SeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30807836
_cell_length_b 3.30807836
_cell_length_c 37.56258600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.6540390004943,
0.9549600003690732,
25.066565390208005
],
[
1.6540390004943,
0.9549600003690732,
28.888558515708006
],
[
1.6540390004943,
0.9549600003690732,
34.035271361670006
],
[
1.6540390004943,
0.9549600003690732,
19.920528670794003
],
[
-3... | [
[
3.3080780009885995,
0,
9.371022295527241e-16
],
[
-1.6540390004943006,
2.8648800011072204,
2.0256137874513128e-16
],
[
0,
0,
37.562586
]
] | [
52,
52,
42,
42,
42,
42,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.934698 | 0 | 0.052189 | 156 | 156 | [
"Mo",
"S",
"Se",
"Te"
] |
mp-1077831 | mp-1077831 | EuScGe | # generated using pymatgen
data_EuScGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62288949
_cell_length_b 8.62288949
_cell_length_c 8.62288949
_cell_angle_alpha 150.56342148
_cell_angle_beta 150.56342148
_cell_angle_gamma 42.11498567
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuScGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38157800
_cell_length_b 4.38157800
_cell_length_c 16.09411200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.666882319755029,
2.857719832961014,
1.5294571436928133
],
[
1.2784958507854818,
1.369982815546073,
4.867006298239846
],
[
-0.1462129025788094,
2.1138513242535435,
-0.5566065120984635
],
[
2.118901987849065,
7.36975249553832e-18,
-0.5566065119352064
]... | [
[
4.23780397569813,
0,
-1.1132130238704128
],
[
-0.29242580515761885,
4.227702648507087,
-1.113213024196927
],
[
0,
0,
8.62288949
]
] | [
63,
63,
21,
21,
32,
32
] | [
1,
1,
1
] | -0.639177 | 0 | 0.039485 | 139 | 139 | [
"Eu",
"Ge",
"Sc"
] |
mp-1245527 | mp-1245527 | CdGeN2 | # generated using pymatgen
data_CdGeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61982705
_cell_length_b 4.96220962
_cell_length_c 8.77968153
_cell_angle_alpha 89.99999443
_cell_angle_beta 141.36456802
_cell_angle_gamma 116.19906511
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdGeN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96220880
_cell_length_b 4.96220880
_cell_length_c 8.77968153
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.3046419501295818,
3.23997096515287,
0.6191420936071204
],
[
1.6872343152405995,
2.159980643435247,
-2.19077092221273
],
[
3.0698266803516177,
1.0799903217176234,
0.6191431119674191
],
[
0,
0,
0
],
[
2.8787924215340315,
4.075995793155769,
... | [
[
4.452419045462636,
0,
-2.1907699038524315
],
[
-1.077950414981437,
4.319961286870494,
-2.1907719405730286
],
[
0,
0,
5.61982705
]
] | [
48,
48,
32,
32,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.132813 | 0.7351 | 0.011726 | 122 | 122 | [
"Cd",
"Ge",
"N"
] |
mp-16246 | mp-16246 | CdSbAu | # generated using pymatgen
data_CdSbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72665528
_cell_length_b 4.72665528
_cell_length_c 4.72665528
_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_CdSbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68450000
_cell_length_b 6.68450000
_cell_length_c 6.68450000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7289356982745665,
1.9296489376719905,
4.726655279999998
],
[
0,
0,
0
],
[
4.093403547411849,
2.894473406507987,
7.089982919999999
]
] | [
[
4.0934035474118495,
0,
2.3633276399999996
],
[
1.364467849137282,
3.859297875343983,
2.36332764
],
[
0,
0,
4.726655279999999
]
] | [
48,
51,
79
] | [
1,
1,
1
] | -0.181693 | 0 | 0 | 216 | 216 | [
"Cd",
"Sb",
"Au"
] |
mp-8530 | mp-8530 | Ca(Mo3S4)2 | # generated using pymatgen
data_Ca(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55515506
_cell_length_b 6.55515506
_cell_length_c 6.55515544
_cell_angle_alpha 89.72762135
_cell_angle_beta 89.72762135
_cell_angle_gamma 89.72762445
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.24832801
_cell_length_b 9.24832801
_cell_length_c 11.40770891
_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
],
[
1.4833191493510538,
2.7340412374645857,
3.6849947998448926
],
[
2.751412036159734,
3.66492442432404,
1.5008206667984074
],
[
2.914172974528,
5.084640749298546,
3.8589643312375284
],
[
5.102776153968969,
3.820966380673824,
2.9... | [
[
6.555080988179795,
0,
0.031162462152671985
],
[
0.031014315140227622,
6.55500761813841,
0.031162462152671985
],
[
0,
0,
6.55515544
]
] | [
20,
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.143831 | 0 | 0.01725 | 148 | 148 | [
"Ca",
"Mo",
"S"
] |
mp-755675 | mp-755675 | Li4AlCr3O8 | # generated using pymatgen
data_Li4AlCr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07750464
_cell_length_b 5.91570673
_cell_length_c 5.85155662
_cell_angle_alpha 119.64187088
_cell_angle_beta 90.00106798
_cell_angle_gamma 73.41573531
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li4AlCr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.28308054
_cell_length_b 5.85155662
_cell_length_c 5.07750464
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.17116263
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
4.003780397302636,
5.010949528156374,
4.343913564010013
],
[
-0.4301958914959986,
2.506294260019522,
7.361308314565731
],
[
1.7913187595628408,
3.762493824452971,
8.810356114485689
],
[
2.212652454447938,
1.253147130009761,
1.4506304141892585
],
[
... | [
[
4.86631374954336,
0,
1.4491528077558888
],
[
-0.861941891573085,
5.012207592262032,
2.894053576678925
],
[
0,
0,
5.915711622022497
]
] | [
3,
3,
3,
3,
13,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.569129 | 3.1284 | 0.008058 | 12 | 12 | [
"Al",
"Cr",
"Li",
"O"
] |
mp-1748 | mp-1748 | NdS | # generated using pymatgen
data_NdS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06865424
_cell_length_b 4.06865424
_cell_length_c 4.06865424
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdS... | # generated using pymatgen
data_NdS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75394601
_cell_length_b 5.75394601
_cell_length_c 5.75394601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdS... | [
[
0,
0,
0
],
[
2.3490386207035114,
1.661021137968547,
4.068654239999999
]
] | [
[
3.5235579310552683,
0,
2.0343271199999995
],
[
1.174519310351755,
3.322042275937095,
2.03432712
],
[
0,
0,
4.068654239999999
]
] | [
60,
16
] | [
1,
1,
1
] | -2.275679 | 0 | 0 | 225 | 225 | [
"Nd",
"S"
] |
mp-1185499 | mp-1185499 | LuAg3 | # generated using pymatgen
data_LuAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85717446
_cell_length_b 4.85717446
_cell_length_c 4.85717446
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LuAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86908200
_cell_length_b 6.86908200
_cell_length_c 6.86908200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
0
],
[
4.206436472972964,
2.9743997546696055,
7.285761690000001
],
[
1.4021454909909876,
0.9914665848898682,
2.42858723
],
[
2.804290981981976,
1.9829331697797363,
4.857174460000001
]
] | [
[
4.206436472972963,
0,
2.4285872300000007
],
[
1.4021454909909878,
3.9658663395594744,
2.4285872300000007
],
[
0,
0,
4.85717446
]
] | [
71,
47,
47,
47
] | [
1,
1,
1
] | -0.22165 | 0 | 0.050596 | 225 | 225 | [
"Ag",
"Lu"
] |
mp-1223874 | mp-1223874 | In4GeSb2Te | # generated using pymatgen
data_In4GeSb2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56344900
_cell_length_b 6.56344900
_cell_length_c 8.03348127
_cell_angle_alpha 65.88899159
_cell_angle_beta 65.88899159
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_In4GeSb2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56344900
_cell_length_b 6.56344900
_cell_length_c 13.11448001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.11254174276069498,
0.13787843041392037,
-0.08725514293512728
],
[
0.7377704827436794,
4.264182904158454,
1.309740535015944
],
[
2.3059679008777825,
2.8251138373960694,
-2.542367146553199
],
[
4.02998755660465,
1.5769474971763056,
1.3097409078982516
]... | [
[
5.990825590743056,
0,
-2.6812071007102576
],
[
-1.1999804687518518,
5.869415112763164,
-2.681207915153625
],
[
0,
0,
8.033481677221694
]
] | [
49,
49,
49,
49,
32,
51,
51,
52
] | [
1,
1,
1
] | -0.22035 | 0.0001 | 0.014878 | 121 | 121 | [
"Ge",
"In",
"Sb",
"Te"
] |
mp-12510 | mp-12510 | LaSnPd | # generated using pymatgen
data_LaSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73637810
_cell_length_b 7.73637810
_cell_length_c 4.22911400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000088
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73637810
_cell_length_b 7.73637810
_cell_length_c 4.22911400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.229114,
6.877708919652446e-17,
4.5300903511017
],
[
4.229114000000002,
3.9231732907042414,
-2.265045115295232
],
[
4.229114000000001,
2.7767266177662258,
1.6031439170966106
],
[
2.1145570000000005,
1.660697490412667,
-0.9588041261279667
],
[
2.... | [
[
4.229114,
0,
2.5895854616646297e-16
],
[
2.5651027075513565e-15,
6.699899908470467,
-3.868188947096922
],
[
0,
0,
7.7363781000000005
]
] | [
57,
57,
57,
50,
50,
50,
46,
46,
46
] | [
1,
1,
1
] | -0.944098 | 0 | 0 | 189 | 189 | [
"La",
"Pd",
"Sn"
] |
mp-556850 | mp-556850 | BaMnF4 | # generated using pymatgen
data_BaMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01688916
_cell_length_b 8.01688916
_cell_length_c 6.09806100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.02801076
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaMnF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28106400
_cell_length_b 15.45168399
_cell_length_c 6.09806100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6504241488736292,
0.326386518903,
2.3475819125233937
],
[
3.4752190246178736,
3.375417018903,
4.526251094522126
],
[
2.4075231995341397,
3.065348911236,
0.6726066513015806
],
[
1.7181199739573625,
0.016318411236000002,
6.201226355743939
],
[
0.... | [
[
4.125643173491502,
0,
-1.1430561529544796
],
[
9.80643001320976e-16,
6.098061,
3.733985442327654e-16
],
[
0,
0,
8.01688916
]
] | [
56,
56,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.560062 | 2.3195 | 0.006088 | 36 | 36 | [
"Ba",
"F",
"Mn"
] |
mp-600000 | mp-600000 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14285242
_cell_length_b 7.14285242
_cell_length_c 7.14285242
_cell_angle_alpha 136.53537334
_cell_angle_beta 103.97057995
_cell_angle_gamma 91.87832883
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28957800
_cell_length_b 8.79804801
_cell_length_c 9.93459001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | [
[
2.088880080455218,
4.9879538323218595,
1.9023263904838223
],
[
4.115679822356769,
3.6765823705295952,
3.960412333750199
],
[
4.984518733050111,
1.598542711084796,
8.923555231753312
],
[
2.9577189911485586,
2.90991417287706,
6.865469288486934
],
[
... | [
[
4.913615408460955,
0,
1.9585757762411513
],
[
2.1597834050443736,
6.586496543406655,
1.724453426708578
],
[
0,
0,
7.142852419287404
]
] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.256908 | 5.563 | 0.010271 | 74 | 74 | [
"O",
"Si"
] |
mp-1523090 | mp-1523090 | Sr2ZrGeO6 | # generated using pymatgen
data_Sr2ZrGeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67501493
_cell_length_b 5.67501493
_cell_length_c 5.67501493
_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_Sr2ZrGeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02568308
_cell_length_b 8.02568308
_cell_length_c 8.02568308
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.914707096235968,
3.475222715294099,
8.512522395
],
[
1.638235698745322,
1.1584075717646982,
2.837507464999999
],
[
3.276471397490645,
2.3168151435293995,
5.675014929999999
],
[
0,
0,
0
],
[
2.4218475415836522,
3.525435791280658,
4.19476... | [
[
4.9147070962359685,
0,
2.837507465
],
[
1.6382356987453217,
4.633630287058799,
2.8375074650000003
],
[
0,
0,
5.67501493
]
] | [
38,
38,
40,
32,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.160476 | 4.0575 | 0.042498 | 225 | 225 | [
"Ge",
"O",
"Sr",
"Zr"
] |
mp-601842 | mp-601842 | Fe9Co7 | # generated using pymatgen
data_Fe9Co7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69971800
_cell_length_b 5.69971800
_cell_length_c 5.69971800
_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_Fe9Co7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69971800
_cell_length_b 5.69971800
_cell_length_c 5.69971800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.274748601974,
4.274748601974,
4.274748601974
],
[
1.4249693980259996,
4.274748601974,
4.274748601974
],
[
1.4249693980259999,
1.4249693980259999,
1.424969398026
],
[
4.274748601974,
1.4249693980259999,
4.274748601974
],
[
4.274748601974,
4.... | [
[
5.699718,
0,
3.4900707023712765e-16
],
[
-3.4900707023712765e-16,
5.699718,
3.4900707023712765e-16
],
[
0,
0,
5.699718
]
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.067774 | 0 | 0 | 221 | 221 | [
"Fe",
"Co"
] |
mp-753398 | mp-753398 | WOF3 | # generated using pymatgen
data_WOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49500300
_cell_length_b 5.55847300
_cell_length_c 9.54624300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO... | # generated using pymatgen
data_WOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49500300
_cell_length_b 5.55847300
_cell_length_c 9.54624300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO... | [
[
0.7700697204199997,
3.420762102822,
1.0863242684280003
],
[
1.9774317795799998,
2.137710897178,
5.859445768428
],
[
3.5175712204199994,
4.916947397178,
8.459918731572001
],
[
4.724933279579999,
0.641525602822,
3.6867972315720006
],
[
0.7096961224... | [
[
5.495003,
0,
3.3647189176275513e-16
],
[
-3.403583083798493e-16,
5.558473,
3.403583083798493e-16
],
[
0,
0,
9.546243
]
] | [
74,
74,
74,
74,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.611924 | 2.3593 | 0 | 19 | 19 | [
"F",
"O",
"W"
] |
mp-1104783 | mp-1104783 | Mn(AlS2)2 | # generated using pymatgen
data_Mn(AlS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18292503
_cell_length_b 7.18292503
_cell_length_c 7.18292503
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mn(AlS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.15818999
_cell_length_b 10.15818999
_cell_length_c 10.15818999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.2205955494591,
4.398625296041388,
10.774387545
],
[
0,
0,
0
],
[
3.11029777472955,
2.199312648020694,
8.978656287499998
],
[
3.110297774729549,
2.199312648020695,
5.387193772499999
],
[
4.147063699639398,
5.1317295120482855,
7.18292503
... | [
[
6.220595549459102,
0,
3.591462514999999
],
[
2.0735318498196986,
5.864833728055183,
3.5914625150000004
],
[
0,
0,
7.182925029999999
]
] | [
25,
25,
13,
13,
13,
13,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.236242 | 0 | 0 | 227 | 227 | [
"Al",
"Mn",
"S"
] |
mp-1185038 | mp-1185038 | LaSmTl2 | # generated using pymatgen
data_LaSmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56228720
_cell_length_b 5.56228720
_cell_length_c 5.56228720
_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_LaSmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86626200
_cell_length_b 7.86626200
_cell_length_c 7.86626200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.211388012230009,
2.2707942404690282,
5.5622872
],
[
0,
0,
0
],
[
4.817082018345014,
3.4061913607035414,
8.3434308
],
[
1.605694006115005,
1.1353971202345148,
2.7811435999999996
]
] | [
[
4.8170820183450145,
0,
2.7811436000000005
],
[
1.605694006115004,
4.541588480938055,
2.7811436000000005
],
[
0,
0,
5.5622872
]
] | [
57,
62,
81,
81
] | [
1,
1,
1
] | -0.40303 | 0 | 0.000104 | 225 | 225 | [
"La",
"Sm",
"Tl"
] |
mp-1102437 | mp-1102437 | ThCo3 | # generated using pymatgen
data_ThCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97016239
_cell_length_b 4.97016200
_cell_length_c 8.94755234
_cell_angle_alpha 73.87471418
_cell_angle_beta 73.87471568
_cell_angle_gamma 60.00000258
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_ThCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97016239
_cell_length_b 4.97016239
_cell_length_c 25.42480501
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9516810443833557,
0.5800944512735691,
5.655829030648056
],
[
6.010701037447334,
3.6638055792597473,
6.052535342908681
],
[
0,
0,
0
],
[
4.029979921369403,
2.456462703473355,
8.401406482786799
],
[
2.9430359289473014,
0.34797009520351757,
... | [
[
4.774619305458736,
0,
1.3804060251189605
],
[
2.1877627763719527,
4.243900030533315,
1.3804060084377776
],
[
0,
0,
8.94755234
]
] | [
90,
90,
90,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.17801 | 0 | 0.026515 | 166 | 166 | [
"Co",
"Th"
] |
mp-567172 | mp-567172 | Cs2NaYbCl6 | # generated using pymatgen
data_Cs2NaYbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73445984
_cell_length_b 7.73445984
_cell_length_c 7.73445984
_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_Cs2NaYbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.93817800
_cell_length_b 10.93817800
_cell_length_c 10.93817800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
6.698238705990523,
4.736370011012105,
11.60168976
],
[
2.232746235330172,
1.5787900036707023,
3.867229919999999
],
[
4.465492470660348,
3.1575800073414033,
7.734459839999998
],
[
0,
0,
0
],
[
5.599303336423365,
1.5541293038133657,
5.77064... | [
[
6.6982387059905255,
0,
3.8672299199999993
],
[
2.2327462353301732,
6.315160014682807,
3.8672299200000007
],
[
0,
0,
7.7344598399999995
]
] | [
55,
55,
11,
70,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.204794 | 0 | 0.070801 | 225 | 225 | [
"Cl",
"Cs",
"Na",
"Yb"
] |
mp-757064 | mp-757064 | TiMn5O12 | # generated using pymatgen
data_TiMn5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08281479
_cell_length_b 5.08281479
_cell_length_c 9.71485909
_cell_angle_alpha 89.99607377
_cell_angle_beta 89.99607377
_cell_angle_gamma 120.07770242
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_TiMn5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07684400
_cell_length_b 8.80713800
_cell_length_c 9.71485909
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00786170
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
5.076843952183094,
1.4682555903189252,
4.858126151279448
],
[
2.538421976091547,
1.4678563333962422,
0.0003483031397242337
],
[
5.076843952183094,
2.935712666792484,
0.0006966062794484675
],
[
2.5384219760915476,
2.93531340986980... | [
[
5.0768439521830935,
0,
0.0006966062794480219
],
[
2.5384219760915485,
4.403569000188726,
0.0003483031397246794
],
[
0,
0,
9.71485909
]
] | [
22,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.033745 | 1.4181 | 0.054718 | 12 | 12 | [
"Mn",
"O",
"Ti"
] |
mp-22326 | mp-22326 | Mg4As6Rh7 | # generated using pymatgen
data_Mg4As6Rh7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07348765
_cell_length_b 7.07348765
_cell_length_c 7.07348765
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Mg4As6Rh7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16776000
_cell_length_b 8.16776000
_cell_length_c 8.16776000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.6672370283081654,
2.8877392406497266,
1.178914608071986
],
[
3.334474056616331,
5.775478481299453,
-1.1789146088560285
],
[
5.001711084924497,
2.887739240649726,
-3.536743825784041
],
[
-4.440892098500626e-16,
5.775478481299453,
-3.5367438250000003
]... | [
[
6.668948113232663,
0,
-2.357829217712055
],
[
-3.334474056616332,
5.775478481299453,
-2.3578292161439727
],
[
0,
0,
7.07348765
]
] | [
12,
12,
12,
12,
33,
33,
33,
33,
33,
33,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.640512 | 0 | 0 | 229 | 229 | [
"As",
"Mg",
"Rh"
] |
mp-1185120 | mp-1185120 | K3Tl | # generated using pymatgen
data_K3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16886346
_cell_length_b 7.16886346
_cell_length_c 7.16886346
_cell_angle_alpha 131.31127926
_cell_angle_beta 131.31127926
_cell_angle_gamma 71.31898595
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91029600
_cell_length_b 5.91029600
_cell_length_c 11.64934400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
3.7630033388271333,
1.3176855939790333,
1.1480902516202272
],
[
0.5194531072024342,
3.9530567819371,
1.1480902514554585
],
[
2.141228223014784,
2.6353711879580666,
-2.436341478462157
],
[
0,
0,
0
]
] | [
[
5.384778454639483,
0,
-2.436341478297388
],
[
-1.1023220086099155,
5.270742375916133,
-2.436341478626926
],
[
0,
0,
7.16886346
]
] | [
19,
19,
19,
81
] | [
1,
1,
1
] | 0.016371 | 0 | 0.079257 | 139 | 139 | [
"K",
"Tl"
] |
mp-1213025 | mp-1213025 | ErSbRh | # generated using pymatgen
data_ErSbRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50734400
_cell_length_b 7.17315900
_cell_length_c 7.89480500
_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_ErSbRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50734400
_cell_length_b 7.17315900
_cell_length_c 7.89480500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1268359999999997,
3.676365931203,
1.5298316284850002
],
[
3.380508,
3.496793068797,
6.364973371515
],
[
3.3805079999999994,
7.083372568797,
5.477234128485001
],
[
1.126836,
0.089786431203,
2.417570871515
],
[
1.1268359999999997,
4.898327913... | [
[
4.507344,
0,
2.7599522011280136e-16
],
[
-4.392293104562515e-16,
7.173159,
4.392293104562515e-16
],
[
0,
0,
7.894805
]
] | [
68,
68,
68,
68,
51,
51,
51,
51,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.986485 | 0 | 0 | 62 | 62 | [
"Er",
"Rh",
"Sb"
] |
mp-1018124 | mp-1018124 | Ti2Rh | # generated using pymatgen
data_Ti2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38775841
_cell_length_b 5.38775841
_cell_length_c 5.38775841
_cell_angle_alpha 146.87052351
_cell_angle_beta 146.87052351
_cell_angle_gamma 47.55553160
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07208400
_cell_length_b 3.07208400
_cell_length_c 9.86084999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
1.7762360604061942,
1.9409951031919321,
0.583928284021486
],
[
0.9078365697807654,
0.9920451316814635,
3.0521368668003204
],
[
0,
0,
0
]
] | [
[
2.9445870290835514,
0,
-0.8758466294667994
],
[
-0.2605143988965925,
2.9330402348733955,
-0.8758466297113949
],
[
0,
0,
5.38775841
]
] | [
22,
22,
45
] | [
1,
1,
1
] | -0.621462 | 0 | 0 | 139 | 139 | [
"Ti",
"Rh"
] |
mp-22729 | mp-22729 | La3(GePd)4 | # generated using pymatgen
data_La3(GePd)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.06560435
_cell_length_b 13.06560435
_cell_length_c 13.06560435
_cell_angle_alpha 161.33004096
_cell_angle_beta 160.46700711
_cell_angle_gamma 27.14843813
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_La3(GePd)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23864600
_cell_length_b 4.43272200
_cell_length_c 25.40127800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.540043726482019,
2.830855413386552,
3.285272797487118
],
[
3.51886350292592,
1.535875238257576,
8.340859515100354
],
[
0,
0,
0
],
[
2.231355837016409,
2.4005796086267974,
0.5085050381008257
],
[
1.827551392391531,
1.96615104301733,
11.1... | [
[
4.182513068768201,
0,
-0.6875349746764732
],
[
-0.12360583936026188,
4.366730651644128,
-0.7519370627360517
],
[
0,
0,
13.065604349999997
]
] | [
57,
57,
57,
32,
32,
32,
32,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.911322 | 0 | 0 | 71 | 71 | [
"Ge",
"La",
"Pd"
] |
mp-8858 | mp-8858 | RbCuF3 | # generated using pymatgen
data_RbCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88909177
_cell_length_b 5.88909177
_cell_length_c 5.88909177
_cell_angle_alpha 117.47574314
_cell_angle_beta 117.47574314
_cell_angle_gamma 94.43073769
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11233800
_cell_length_b 6.11233800
_cell_length_c 8.00026599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.8247722487850381,
1.2142494928412049,
1.3585341013481897
],
[
-2.4743167463551137,
3.642748478523615,
4.07560230404457
],
[
0.9628749869971236,
2.4284989856824097,
-1.5860117835416527
],
[
2.6124194845671993,
3.6433263917204287e-16,
1.5860117837619674... | [
[
5.2248389691343995,
0,
-2.7170682024760655
],
[
-3.2990889951401523,
4.8569979713648195,
-0.4549553646072408
],
[
0,
0,
5.88909177
]
] | [
37,
37,
29,
29,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.338637 | 0 | 0 | 140 | 140 | [
"Cu",
"F",
"Rb"
] |
mp-758748 | mp-758748 | Co3OF5 | # generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71390200
_cell_length_b 4.71760400
_cell_length_c 9.52587200
_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_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71390200
_cell_length_b 4.71760400
_cell_length_c 9.52587200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6902781807000005,
0.136164204252,
2.343020209426616e-16
],
[
3.5518544484699994,
4.666210422024,
3.2262509065760003
],
[
3.5518544484699994,
4.666210422024,
6.299621093424001
],
[
1.16204755153,
2.307408422024,
1.536685093424
],
[
1.16204755153... | [
[
4.713902,
0,
2.886432497897153e-16
],
[
-2.888699319122375e-16,
4.717604,
2.888699319122375e-16
],
[
0,
0,
9.525872
]
] | [
27,
27,
27,
27,
27,
27,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.084084 | 1.1399 | 0.055738 | 31 | 31 | [
"Co",
"F",
"O"
] |
mp-227 | mp-227 | SmCu5 | # generated using pymatgen
data_SmCu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07985210
_cell_length_b 5.07985210
_cell_length_c 4.09271800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000136
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmCu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07985210
_cell_length_b 5.07985210
_cell_length_c 4.09271800
_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
],
[
4.0927180000000005,
2.9328539371858864,
6.961562354209542e-8
],
[
4.0927180000000005,
1.4664269685929436,
2.5399260848078113
],
[
2.0463590000000007,
2.1996404528894145,
1.2699630772117172
],
[
2.0463590000000003,
2.1996404528894... | [
[
4.092718,
0,
2.5060669992563783e-16
],
[
1.6842949173651822e-15,
4.399280905778829,
-2.539925945576565
],
[
0,
0,
5.0798521
]
] | [
62,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.174634 | 0 | 0 | 191 | 191 | [
"Sm",
"Cu"
] |
mp-8137 | mp-8137 | NpSO | # generated using pymatgen
data_NpSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79542600
_cell_length_b 3.79542600
_cell_length_c 6.69705100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np... | # generated using pymatgen
data_NpSO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79542600
_cell_length_b 3.79542600
_cell_length_c 6.69705100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np... | [
[
1.897713,
0,
5.381006810939001
],
[
-1.1620140755751606e-16,
1.897713,
1.3160441890610002
],
[
-1.1620140755751606e-16,
1.897713,
4.229489073795
],
[
1.897713,
0,
2.467561926205
],
[
0,
0,
0
],
[
1.8977129999999998,
1.897713,
... | [
[
3.795426,
0,
2.324028151150321e-16
],
[
-2.324028151150321e-16,
3.795426,
2.324028151150321e-16
],
[
0,
0,
6.697051
]
] | [
93,
93,
16,
16,
8,
8
] | [
1,
1,
1
] | -2.652552 | 0 | 0 | 129 | 129 | [
"Np",
"S",
"O"
] |
mp-1216607 | mp-1216607 | TmGePd | # generated using pymatgen
data_TmGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62284935
_cell_length_b 5.62284935
_cell_length_c 6.92053709
_cell_angle_alpha 52.13753861
_cell_angle_beta 52.13753861
_cell_angle_gamma 45.62752981
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.36594800
_cell_length_b 4.36037400
_cell_length_c 6.92053709
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.74819381
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.429098402276608,
3.5879108651656813,
3.0969835613561427
],
[
2.37998615571419,
1.5632331180046501,
5.596913279851224
],
[
3.5717222272215685,
0.5555405762969546,
2.7571252290245556
],
[
2.2373623307692303,
4.595603406873378,
5.9367716121828105
],
[... | [
[
4.020679430583201,
0,
1.687305046585751
],
[
1.7884051274075958,
5.15114398317033,
1.3725004836814274
],
[
0,
0,
5.634091310940186
]
] | [
69,
69,
32,
32,
46,
46
] | [
1,
1,
1
] | -0.905637 | 0 | 0.073526 | 12 | 12 | [
"Ge",
"Pd",
"Tm"
] |
mp-1216560 | mp-1216560 | Tl4Sn | # generated using pymatgen
data_Tl4Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.17086496
_cell_length_b 15.17086496
_cell_length_c 15.17086520
_cell_angle_alpha 12.99082167
_cell_angle_beta 12.99082167
_cell_angle_gamma 12.99081902
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tl4Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43236636
_cell_length_b 3.43236636
_cell_length_c 45.12264283
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.071960750756706,
1.7889244052893991,
3.3602666388809035
],
[
1.0220259586961733,
0.5951661914627373,
6.194267318438148
],
[
4.071372022416737,
2.3709211688722482,
9.753161937375245
],
[
2.0214372303562054,
1.1771629550455873,
12.587162616932481
],
... | [
[
3.410334059106181,
0,
0.3882820279066943
],
[
1.6830639220067296,
2.966087360334986,
0.3882820279066943
],
[
0,
0,
15.1708652
]
] | [
81,
81,
81,
81,
50
] | [
1,
1,
1
] | 0.022078 | 0 | 0.022078 | 166 | 166 | [
"Sn",
"Tl"
] |
mp-556646 | mp-556646 | RbFeF4 | # generated using pymatgen
data_RbFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95223100
_cell_length_b 3.95223100
_cell_length_c 6.55527300
_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_RbFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95223100
_cell_length_b 3.95223100
_cell_length_c 6.55527300
_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
],
[
1.9761154999999997,
1.9761155,
3.2776365000000003
],
[
1.9761154999999997,
1.9761155,
5.19629935437
],
[
1.9761154999999997,
1.9761155,
1.3589736456300001
],
[
1.9761155,
0,
3.2776365
],
[
-1.2100217609102357e-16,
... | [
[
3.952231,
0,
2.4200435218204714e-16
],
[
-2.4200435218204714e-16,
3.952231,
2.4200435218204714e-16
],
[
0,
0,
6.555273
]
] | [
37,
26,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.810305 | 2.7234 | 0.016083 | 123 | 123 | [
"Rb",
"Fe",
"F"
] |
mp-1222952 | mp-1222952 | LaCe(SiPd)4 | # generated using pymatgen
data_LaCe(SiPd)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24298300
_cell_length_b 4.24298300
_cell_length_c 9.95616300
_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_LaCe(SiPd)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24298300
_cell_length_b 4.24298300
_cell_length_c 9.95616300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.1214915,
2.1214915,
4.9780815
],
[
0,
0,
0
],
[
2.1214915,
2.1214915,
1.1710837167120003
],
[
0,
0,
6.171188249268001
],
[
0,
0,
3.784974750732
],
[
2.1214915,
2.1214915,
8.785079283288
],
[
-1.2990388874466584e-... | [
[
4.242983,
0,
2.5980777748933167e-16
],
[
-2.5980777748933167e-16,
4.242983,
2.5980777748933167e-16
],
[
0,
0,
9.956163
]
] | [
57,
58,
14,
14,
14,
14,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.89247 | 0 | 0.004169 | 123 | 123 | [
"Ce",
"La",
"Pd",
"Si"
] |
mp-865279 | mp-865279 | Tm2AgOs | # generated using pymatgen
data_Tm2AgOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88778653
_cell_length_b 4.88778653
_cell_length_c 4.88778653
_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_Tm2AgOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91237400
_cell_length_b 6.91237400
_cell_length_c 6.91237400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.23294730325539,
2.993145742537196,
7.3316797949999994
],
[
1.4109824344184634,
0.9977152475123985,
2.443893264999999
],
[
2.821964868836926,
1.9954304950247979,
4.88778653
],
[
0,
0,
0
]
] | [
[
4.23294730325539,
0,
2.4438932650000003
],
[
1.4109824344184634,
3.990860990049594,
2.4438932650000003
],
[
0,
0,
4.88778653
]
] | [
69,
69,
47,
76
] | [
1,
1,
1
] | -0.342489 | 0 | 0.005635 | 225 | 225 | [
"Ag",
"Os",
"Tm"
] |
mp-1207104 | mp-1207104 | Cs2KHoCl6 | # generated using pymatgen
data_Cs2KHoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99796035
_cell_length_b 7.99796035
_cell_length_c 7.99796035
_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_Cs2KHoCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.31082400
_cell_length_b 11.31082400
_cell_length_c 11.31082400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.926436841560679,
4.89773046012789,
11.996940525000001
],
[
2.3088122805202267,
1.6325768200426318,
3.9989801750000002
],
[
0,
0,
0
],
[
4.6176245610404525,
3.2651536400852605,
7.99796035
],
[
3.5434542651529783,
4.784259840827647,
6.137... | [
[
6.92643684156068,
0,
3.9989801750000007
],
[
2.308812280520225,
6.530307280170518,
3.9989801750000002
],
[
0,
0,
7.997960349999999
]
] | [
55,
55,
19,
67,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.522151 | 5.2609 | 0 | 225 | 225 | [
"Cl",
"Cs",
"Ho",
"K"
] |
mp-1232131 | mp-1232131 | Dy2MgS4 | # generated using pymatgen
data_Dy2MgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91264792
_cell_length_b 7.91264792
_cell_length_c 7.91264792
_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_Dy2MgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.19017400
_cell_length_b 11.19017400
_cell_length_c 11.19017400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
7.994646461575781,
5.6530687261692725,
13.847133860000001
],
[
6.852554109922099,
2.422743739786831,
11.86897188
],
[
7.994646461575781,
5.6530687261692725,
9.8908099
],
[
4.568369406614731,
5.6530687261692725,
11.86897188
],
[
4.568369406614732,... | [
[
6.852554109922099,
0,
3.956323960000001
],
[
2.2841847033073646,
6.460649972764883,
3.9563239600000006
],
[
0,
0,
7.9126479199999995
]
] | [
66,
66,
66,
66,
12,
12,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.169226 | 1.771 | 0.003003 | 227 | 227 | [
"Dy",
"Mg",
"S"
] |
mp-22898 | mp-22898 | KI | # generated using pymatgen
data_KI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08080547
_cell_length_b 5.08080547
_cell_length_c 5.08080547
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KI
_... | # generated using pymatgen
data_KI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18534400
_cell_length_b 7.18534400
_cell_length_c 7.18534400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KI
_... | [
[
0,
0,
0
],
[
2.9334044058046223,
2.074230147306943,
5.08080547
]
] | [
[
4.400106608706933,
0,
2.540402735
],
[
1.4667022029023111,
4.148460294613886,
2.540402735
],
[
0,
0,
5.080805469999999
]
] | [
19,
53
] | [
1,
1,
1
] | -1.680462 | 4.0433 | 0 | 225 | 225 | [
"K",
"I"
] |
mp-851 | mp-851 | ErPd | # generated using pymatgen
data_ErPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48101200
_cell_length_b 3.48101200
_cell_length_c 3.48101200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er... | # generated using pymatgen
data_ErPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48101200
_cell_length_b 3.48101200
_cell_length_c 3.48101200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er... | [
[
0,
0,
0
],
[
1.740506,
1.740506,
1.7405060000000003
]
] | [
[
3.481012,
0,
2.1315051017967634e-16
],
[
-2.1315051017967634e-16,
3.481012,
2.1315051017967634e-16
],
[
0,
0,
3.481012
]
] | [
68,
46
] | [
1,
1,
1
] | -0.931144 | 0 | 0 | 221 | 221 | [
"Er",
"Pd"
] |
mp-1299496 | mp-1299496 | Mg2CoWO6 | # generated using pymatgen
data_Mg2CoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18106195
_cell_length_b 5.32837743
_cell_length_c 7.78690572
_cell_angle_alpha 89.98886117
_cell_angle_beta 90.27091629
_cell_angle_gamma 90.03301255
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg2CoWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18106195
_cell_length_b 5.32837743
_cell_length_c 9.33261899
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.45013516
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.029502963411878625,
0.25622030986159994,
5.6890804401811295
],
[
2.560200873089556,
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],
[
5.1545455759775,
5.07216146616281,
2.0722837590376075
],
[
2.623894283075198,
2.4058898471477987,
1.782294048951177
],
[
... | [
[
5.181004032080252,
0,
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],
[
0.0030652282600259783,
5.328376447647963,
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],
[
0,
0,
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]
] | [
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27,
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74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.352302 | 2.4333 | 0.055659 | 14 | 14 | [
"Co",
"Mg",
"O",
"W"
] |
mp-985805 | mp-985805 | AlAg2 | # generated using pymatgen
data_AlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10979643
_cell_length_b 5.10979643
_cell_length_c 4.56911300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.16051651
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09739400
_cell_length_b 8.85757600
_cell_length_c 4.56911300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
1.1422782500000013,
3.6524587037657166,
-2.101931847166557
],
[
3.4268347500000003,
0.7655798025704659,
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],
[
1.1422782500000008,
2.1106825520940604,
0.4254526965078361
],
[
1.1422782500000002,
0.6926026425228042,
3.07109772439132
],... | [
[
4.569113,
0,
2.79777480519628e-16
],
[
1.6914763936012679e-15,
4.418038506336182,
-2.5425108376726646
],
[
0,
0,
5.10979643
]
] | [
13,
13,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.075477 | 0 | 0 | 63 | 63 | [
"Al",
"Ag"
] |
mp-780671 | mp-780671 | SrTaNO2 | # generated using pymatgen
data_SrTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73254073
_cell_length_b 5.73254073
_cell_length_c 8.19214288
_cell_angle_alpha 89.84763255
_cell_angle_beta 89.84763255
_cell_angle_gamma 88.93542023
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18200200
_cell_length_b 8.03137200
_cell_length_c 8.19214288
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.21350608
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.032222358310176065,
0.024989478223197043,
2.047383811597058
],
[
2.967500826849605,
2.8819803544706835,
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],
[
2.9023902806450623,
2.8180680444553445,
6.159853529104467
],
[
5.813403579466816,
5.699779016936007,
6.175248280382338
],
... | [
[
5.732520459893464,
0,
0.01524460598969792
],
[
0.10646673448754825,
5.731531702568235,
0.01524460598969792
],
[
0,
0,
8.19214288
]
] | [
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73,
73,
73,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.746545 | 0.7384 | 0.00364 | 5 | 5 | [
"N",
"O",
"Sr",
"Ta"
] |
mp-752701 | mp-752701 | LiCuF3 | # generated using pymatgen
data_LiCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17456400
_cell_length_b 5.28325390
_cell_length_c 7.91884247
_cell_angle_alpha 88.59963804
_cell_angle_beta 87.06488842
_cell_angle_gamma 85.81429906
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCuF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17456400
_cell_length_b 5.28325390
_cell_length_c 7.91884247
_cell_angle_alpha 88.59963804
_cell_angle_beta 87.06488842
_cell_angle_gamma 85.81429906
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.149791388826777,
0.2503470289271815,
6.086394416229802
],
[
2.72973332590543,
2.8136673370458825,
6.261161509620012
],
[
2.817550038742165,
2.454356503010965,
2.051759061786805
],
[
0.3974919758208185,
5.017676811129666,
2.226526155177015
],
[
... | [
[
5.167775829260031,
0,
0.2649633344668656
],
[
0.3795075353875639,
5.2680238400568475,
0.1291147669399511
],
[
0,
0,
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]
] | [
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3,
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29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.336172 | 0.0357 | 0.017969 | 2 | 2 | [
"Cu",
"F",
"Li"
] |
mp-26342 | mp-26342 | SbP2O7 | # generated using pymatgen
data_SbP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51481400
_cell_length_b 5.05766500
_cell_length_c 7.21217411
_cell_angle_alpha 71.61613954
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SbP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05766500
_cell_length_b 8.51481400
_cell_length_c 7.21217411
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.38386046
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.5738667967702015,
4.944150464111994,
3.8323134258640006
],
[
3.3569437959988764,
1.8999495365967498,
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],
[
0.8256262160307305,
3.57828027107055,
1.1125455972399994
],
[
0.8998299377273427,
0.6358305782658439,
6.162239010312
],
[
... | [
[
5.057664999999999,
0,
3.0969266267047987e-16
],
[
-2.2745880007713244,
6.8441000007087425,
4.416182969352456e-16
],
[
0,
0,
8.514814
]
] | [
51,
51,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.35318 | 0 | 0.034502 | 4 | 4 | [
"O",
"P",
"Sb"
] |
mp-1070369 | mp-1070369 | NdSi3Ir | # generated using pymatgen
data_NdSi3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78799677
_cell_length_b 5.78799677
_cell_length_c 5.78799677
_cell_angle_alpha 136.78476889
_cell_angle_beta 136.78476889
_cell_angle_gamma 62.76937553
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NdSi3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26283800
_cell_length_b 4.26283800
_cell_length_c 9.88231000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3379604625522674,
3.9100381154893418,
2.6394561488773034
],
[
1.3831636742950975,
1.620217718911772,
3.492116481005429
],
[
0.5691606178388461,
2.98796935546285,
1.4369775685954127
],
[
2.861680618874231,
1.0308679418140563,
1.4369775685385096
],
[... | [
[
3.963277918735952,
0,
-1.5697821302414876
],
[
-0.621762083334818,
3.9142028272975873,
-1.5697821301276818
],
[
0,
0,
5.78799677
]
] | [
60,
14,
14,
14,
77
] | [
1,
1,
1
] | -0.812315 | 0 | 0 | 107 | 107 | [
"Ir",
"Nd",
"Si"
] |
mp-20077 | mp-20077 | USe2 | # generated using pymatgen
data_USe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14405300
_cell_length_b 7.49801300
_cell_length_c 9.07604700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural US... | # generated using pymatgen
data_USe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14405300
_cell_length_b 7.49801300
_cell_length_c 9.07604700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural US... | [
[
1.0360132499999997,
5.649100468369,
1.1801856195510005
],
[
3.1080397500000005,
1.848912531631,
7.895861380449001
],
[
1.0360132499999999,
1.9000939683690001,
3.3578378804490003
],
[
3.10803975,
5.597919031631,
5.718209119551001
],
[
1.03601325,
... | [
[
4.144053,
0,
2.5375006209734934e-16
],
[
-4.591208810207621e-16,
7.498013,
4.591208810207621e-16
],
[
0,
0,
9.076047
]
] | [
92,
92,
92,
92,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.417586 | 0 | 0.034121 | 62 | 62 | [
"Se",
"U"
] |
mp-1210506 | mp-1210506 | Na3HoBr6 | # generated using pymatgen
data_Na3HoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73985600
_cell_length_b 7.40018100
_cell_length_c 13.17443899
_cell_angle_alpha 55.93292514
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na3HoBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40018100
_cell_length_b 7.73985600
_cell_length_c 13.17443899
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.06707486
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.7000840693315444,
3.8699279999999994,
10.92039037535597
],
[
1.1692379169151784e-15,
7.739856,
5.456745982364912
],
[
3.582976408537203,
0.464755133232,
2.664420947116549
],
[
3.8171917301258884,
7.275100866767999,
8.26286783886556
],
[
0.11710... | [
[
7.40016813866309,
0,
0.0137968212522865
],
[
-4.739294938130718e-16,
7.739856,
4.739294938130718e-16
],
[
0,
0,
10.913491964729825
]
] | [
11,
11,
11,
11,
11,
11,
67,
67,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.014889 | 4.5049 | 0 | 14 | 14 | [
"Br",
"Ho",
"Na"
] |
mp-1214750 | mp-1214750 | Ba(InPt)2 | # generated using pymatgen
data_Ba(InPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72840032
_cell_length_b 6.72840032
_cell_length_c 6.72840067
_cell_angle_alpha 139.80059047
_cell_angle_beta 139.80059954
_cell_angle_gamma 58.15618681
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba(InPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62449450
_cell_length_b 4.62449450
_cell_length_c 11.76068000
_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
],
[
3.111741355347471,
1.075932219273798,
1.7749708150692982
],
[
0.649535747781613,
3.227796657821393,
1.7749704762917256
],
[
1.4426528780135726,
1.6507124257253687,
3.9422990384039664
],
[
2.3186242251155114,
2.653016451369822,
... | [
[
4.3428441591304,
0,
-1.5892291755419168
],
[
-0.581567056001316,
4.303728877095191,
-1.58922985309706
],
[
0,
0,
6.72840032
]
] | [
56,
49,
49,
78,
78
] | [
1,
1,
1
] | -0.665262 | 0 | 0 | 139 | 139 | [
"Ba",
"In",
"Pt"
] |
mp-1286995 | mp-1286995 | LiVO2 | # generated using pymatgen
data_LiVO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06747123
_cell_length_b 5.34143173
_cell_length_c 4.07088501
_cell_angle_alpha 112.40561270
_cell_angle_beta 90.00203946
_cell_angle_gamma 112.36762722
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiVO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06917812
_cell_length_b 4.06917812
_cell_length_c 9.00083913
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
1.9569074858604418,
2.306027634497221,
3.25439126877494
],
[
0.862839707154407,
3.2217440780697544,
5.945957009008187
],
[
3.061014110215913,
1.3689973443152932,
5.940099278996433
],
[
0.39200029190698576,
0.4439630478567874,
1.7213408908955141
],
[
... | [
[
3.7613484499086933,
0,
1.5480891593339132
],
[
-0.6382042073252446,
3.7093363399571175,
1.5510074375929304
],
[
0,
0,
5.341048629067857
]
] | [
3,
3,
23,
23,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.470189 | 0.6682 | 0.023592 | 141 | 141 | [
"Li",
"O",
"V"
] |
mp-1103818 | mp-1103818 | Nd3Zn11 | # generated using pymatgen
data_Nd3Zn11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45842900
_cell_length_b 8.28645089
_cell_length_c 8.28645089
_cell_angle_alpha 66.37257213
_cell_angle_beta 74.39409091
_cell_angle_gamma 74.39409091
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd3Zn11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45842900
_cell_length_b 9.07139200
_cell_length_c 13.13367200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.41788288924764,
2.2495746708218083,
4.336295909821691
],
[
2.263086243527391,
5.214473900527444,
8.470664999293746
],
[
0,
0,
0
],
[
3.8141814343629985,
5.227856939615873,
11.203938013652326
],
[
1.8667876984120333,
2.236191631733379,
1... | [
[
4.294068244262278,
0,
1.1994027937516554
],
[
1.386900888512753,
7.4640485713492515,
3.3211072253637814
],
[
0,
0,
8.28645089
]
] | [
60,
60,
60,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.332735 | 0 | 0 | 71 | 71 | [
"Nd",
"Zn"
] |
mp-1112937 | mp-1112937 | Cs2TbAgCl6 | # generated using pymatgen
data_Cs2TbAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69939865
_cell_length_b 7.69939865
_cell_length_c 7.69939865
_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_Cs2TbAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.88859399
_cell_length_b 10.88859399
_cell_length_c 10.88859399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.2226249415878705,
1.571633168231137,
3.849699325
],
[
6.6678748247636115,
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11.549097975
],
[
0,
0,
0
],
[
4.445249883175741,
3.143266336462274,
7.69939865
],
[
3.307705992821186,
4.751996333996338,
5.7291148360663495
... | [
[
6.6678748247636115,
0,
3.849699325000001
],
[
2.2226249415878705,
6.286532672924548,
3.8496993250000004
],
[
0,
0,
7.699398649999999
]
] | [
55,
55,
65,
47,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.216794 | 3.8468 | 0 | 225 | 225 | [
"Ag",
"Cl",
"Cs",
"Tb"
] |
mp-1039141 | mp-1039141 | MgAl | # generated using pymatgen
data_MgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01474800
_cell_length_b 3.01474800
_cell_length_c 4.23242000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | # generated using pymatgen
data_MgAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01474800
_cell_length_b 3.01474800
_cell_length_c 4.23242000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | [
[
1.507374,
1.507374,
2.11621
],
[
0,
0,
0
]
] | [
[
3.014748,
0,
1.8460007442179424e-16
],
[
-1.8460007442179424e-16,
3.014748,
1.8460007442179424e-16
],
[
0,
0,
4.23242
]
] | [
12,
13
] | [
1,
1,
1
] | -0.000756 | 0 | 0.024543 | 123 | 123 | [
"Mg",
"Al"
] |
mp-1223971 | mp-1223971 | InCuSe2 | # generated using pymatgen
data_InCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16120461
_cell_length_b 5.85374300
_cell_length_c 4.16120461
_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_InCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16120461
_cell_length_b 4.16120461
_cell_length_c 5.85374300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.080602305,
2.080602305,
2.9268715000000003
],
[
0,
0,
0
],
[
2.0806023049999998,
4.16120461,
1.2810097031480012
],
[
-1.2740014765584276e-16,
2.080602305,
4.572733296851999
]
] | [
[
4.16120461,
0,
2.548002953116855e-16
],
[
-2.548002953116855e-16,
4.16120461,
2.548002953116855e-16
],
[
0,
0,
5.853743
]
] | [
49,
29,
34,
34
] | [
1,
1,
1
] | -0.66526 | 0 | 0.003353 | 115 | 115 | [
"Cu",
"In",
"Se"
] |
mp-1218073 | mp-1218073 | Ta3Mn8Si | # generated using pymatgen
data_Ta3Mn8Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75431203
_cell_length_b 4.75431203
_cell_length_c 7.81025100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000037
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ta3Mn8Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75431203
_cell_length_b 4.75431203
_cell_length_c 7.81025100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.3771560017056412,
1.372451667724489,
4.359299405901002
],
[
2.3771560017056412,
1.372451667724489,
7.297961016408001
],
[
-2.499597567229758e-16,
2.7449033354489782,
0.6210399185160009
],
[
0,
0,
3.8780395495319997
],
[
0,
0,
7.74594920... | [
[
4.754312003411282,
0,
1.3467869793440654e-15
],
[
-2.3771560017056412,
4.117355003173467,
2.911176504843628e-16
],
[
0,
0,
7.810251
]
] | [
73,
73,
73,
25,
25,
25,
25,
25,
25,
25,
25,
14
] | [
1,
1,
1
] | -0.197477 | 0 | 0.060907 | 156 | 156 | [
"Mn",
"Si",
"Ta"
] |
mp-1238852 | mp-1238852 | TiCrAgS4 | # generated using pymatgen
data_TiCrAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26312951
_cell_length_b 7.26312951
_cell_length_c 7.36626441
_cell_angle_alpha 59.62609451
_cell_angle_beta 59.62609451
_cell_angle_gamma 60.00248214
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiCrAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.57995201
_cell_length_b 7.26340200
_cell_length_c 7.36626441
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.72327929
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.194578913344099,
2.8494112155915365,
-3.4118387348718078
],
[
-1.0984331343943088,
5.723623545024688,
5.433255407024998
],
[
1.0795273188268995,
2.9891438873001266,
-1.831362649166689
],
[
-2.0906965803249733,
2.9965783023323618,
3.56762732193987
],
... | [
[
6.345817666352517,
0,
-3.533220687197607
],
[
-4.208131341204893,
5.919120248595294,
-0.09325436649902068
],
[
0,
0,
7.2738689603503985
]
] | [
22,
22,
24,
24,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.106155 | 0 | 0.003829 | 5 | 5 | [
"Ag",
"Cr",
"S",
"Ti"
] |
mp-19201 | mp-19201 | CaMnO3 | # generated using pymatgen
data_CaMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33344400
_cell_length_b 5.39895300
_cell_length_c 7.57146500
_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_CaMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33344400
_cell_length_b 5.39895300
_cell_length_c 7.57146500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.71069624578,
2.935880455011,
1.8928662500000004
],
[
5.289469754220001,
0.23640395501099998,
1.8928662500000004
],
[
2.62274775422,
2.4630725449889996,
5.67859875
],
[
0.043974245779999685,
5.1625490449889995,
5.67859875
],
[
-1.65295262754925e... | [
[
5.333444,
0,
3.265792561515828e-16
],
[
-3.3059052550985e-16,
5.398953,
3.3059052550985e-16
],
[
0,
0,
7.571465
]
] | [
20,
20,
20,
20,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.500438 | 0.4686 | 0.035074 | 62 | 62 | [
"Ca",
"Mn",
"O"
] |
mp-984772 | mp-984772 | Ce3Zn | # generated using pymatgen
data_Ce3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69490774
_cell_length_b 5.69490774
_cell_length_c 5.69490774
_cell_angle_alpha 132.64017847
_cell_angle_beta 132.64017847
_cell_angle_gamma 69.21979454
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce3Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57445400
_cell_length_b 4.57445400
_cell_length_c 9.37425399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
2.940546563744087,
1.0277725559675142,
1.0102310106843209
],
[
0.4430380089364471,
3.0833176679025422,
1.0102310101985852
],
[
1.691792286340267,
2.0555451119350283,
-1.837222859558547
],
[
0,
0,
0
]
] | [
[
4.189300841147907,
0,
-1.8372228590728112
],
[
-0.8057162684673729,
4.111090223870057,
-1.8372228600442826
],
[
0,
0,
5.69490774
]
] | [
58,
58,
58,
30
] | [
1,
1,
1
] | -0.053187 | 0 | 0.057753 | 139 | 139 | [
"Ce",
"Zn"
] |
mp-23111 | mp-23111 | Mg2VBiO6 | # generated using pymatgen
data_Mg2VBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47334694
_cell_length_b 7.47334694
_cell_length_c 5.52008200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.14706434
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mg2VBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01466800
_cell_length_b 12.61621000
_cell_length_c 5.52008200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.1400615,
1.4714602503314593,
2.2863032268794568
],
[
1.3800205000000005,
5.2935631983902525,
2.01129620680762
],
[
4.1400615,
4.070129002759276,
3.9371529901399738
],
[
1.3800204999999999,
2.694894445962435,
0.36044644354710287
],
[
4.1400615,
... | [
[
5.520082,
0,
3.38007537616546e-16
],
[
-4.142382156316916e-16,
6.765023448721711,
-3.1757475063129235
],
[
0,
0,
7.47334694
]
] | [
12,
12,
12,
12,
23,
23,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.52933 | 3.1906 | 0.007835 | 63 | 63 | [
"Bi",
"Mg",
"O",
"V"
] |
mp-1078233 | mp-1078233 | H3CCl | # generated using pymatgen
data_H3CCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13776384
_cell_length_b 4.13776384
_cell_length_c 7.65165500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 103.54085064
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_H3CCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12101200
_cell_length_b 6.50073800
_cell_length_c 7.65165500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
1.3633092238022113,
1.7306181038849073,
1.0440989313700009
],
[
1.8056444539588052,
2.292129273860061,
4.869926431370001
],
[
2.7799310912527404,
2.0750618253569426,
7.6253715650750005
],
[
1.3664926863210174,
3.1885100265482165,
7.6253715650750005
],
... | [
[
4.13776384,
0,
2.5336496211418305e-16
],
[
-0.9688101622389833,
4.0227473777449685,
2.5336496211418305e-16
],
[
0,
0,
7.651655
]
] | [
1,
1,
1,
1,
1,
1,
6,
6,
17,
17
] | [
1,
1,
1
] | -0.374338 | 5.5813 | 0.079326 | 36 | 36 | [
"C",
"Cl",
"H"
] |
mp-1215858 | mp-1215858 | Yb2NiSb2 | # generated using pymatgen
data_Yb2NiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83897708
_cell_length_b 7.83897708
_cell_length_c 7.83897725
_cell_angle_alpha 33.83452218
_cell_angle_beta 33.83452218
_cell_angle_gamma 33.83451707
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb2NiSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56213436
_cell_length_b 4.56213436
_cell_length_c 22.14964672
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.320988719231675,
3.87470061495145,
2.734621680189998
],
[
3.20500264507936,
1.9646334254682067,
5.140463973882323
],
[
2.363720224883101,
1.4489360155100834,
7.906454056985021
],
[
4.734052130349706,
2.901924922737064,
7.952192809676278
],
[
1.... | [
[
4.3647126813556545,
0,
1.3275377110056874
],
[
1.9804702202799562,
3.8895313981726813,
1.3275377110056876
],
[
0,
0,
7.83897725
]
] | [
70,
70,
28,
51,
51
] | [
1,
1,
1
] | -0.757923 | 0 | 0.077813 | 160 | 160 | [
"Ni",
"Sb",
"Yb"
] |
mp-30347 | mp-30347 | ScInAg2 | # generated using pymatgen
data_ScInAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81630793
_cell_length_b 4.81630793
_cell_length_c 4.81630793
_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_ScInAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81128800
_cell_length_b 6.81128800
_cell_length_c 6.81128800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7806966798856294,
1.9662494787700464,
4.81630793
],
[
0,
0,
0
],
[
4.171045019828443,
2.9493742181550697,
7.224461894999999
],
[
1.3903483399428145,
0.9831247393850236,
2.408153965
]
] | [
[
4.171045019828444,
0,
2.4081539649999995
],
[
1.3903483399428134,
3.932498957540093,
2.408153965
],
[
0,
0,
4.816307929999999
]
] | [
21,
49,
47,
47
] | [
1,
1,
1
] | -0.313243 | 0 | 0 | 225 | 225 | [
"Sc",
"In",
"Ag"
] |
mp-9910 | mp-9910 | K2Pd3S4 | # generated using pymatgen
data_K2Pd3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.17320442
_cell_length_b 13.44943175
_cell_length_c 6.25856942
_cell_angle_alpha 83.45902975
_cell_angle_beta 70.51980041
_cell_angle_gamma 26.02116983
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K2Pd3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19309000
_cell_length_b 10.87770200
_cell_length_c 26.17622000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.4812816045320436,
5.438851001358084,
12.18459432387032
],
[
6.494637290261851,
2.7194255006790424,
6.17281496176731
],
[
5.558785442197532,
2.7194255006790424,
10.128362814419509
],
[
5.558785443940841,
0,
3.4036469436530328
],
[
1.511981347997... | [
[
6.026711367973,
0,
1.4258730173269345
],
[
3.0133556804998833,
5.438851001358085,
0.7129365048949292
],
[
0,
0,
13.449431745301489
]
] | [
19,
19,
19,
19,
46,
46,
46,
46,
46,
46,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.938565 | 1.2112 | 0 | 70 | 70 | [
"K",
"Pd",
"S"
] |
mp-625509 | mp-625509 | H3BrO | # generated using pymatgen
data_H3BrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29927170
_cell_length_b 4.29927170
_cell_length_c 4.29927177
_cell_angle_alpha 72.57868659
_cell_angle_beta 72.57868659
_cell_angle_gamma 72.57868633
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_H3BrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08916203
_cell_length_b 5.08916203
_cell_length_c 9.41567445
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.209083677128563,
1.4637236550830377,
4.370341530031383
],
[
3.52205228510258,
2.7854789728466174,
3.3729578192433474
],
[
2.163749494995198,
2.7854789728466183,
4.370341530031384
],
[
5.014359294193742,
3.9656970554790827,
6.828884758749313
],
[
... | [
[
4.102059904832231,
0,
1.2871836262121588
],
[
0.945161850208582,
3.9916869290742856,
1.2871836262121588
],
[
0,
0,
4.29927177
]
] | [
1,
1,
1,
35,
8
] | [
1,
1,
1
] | -1.031311 | 4.4205 | 0 | 160 | 160 | [
"Br",
"H",
"O"
] |
mp-763417 | mp-763417 | Co3OF5 | # generated using pymatgen
data_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15041200
_cell_length_b 4.69768300
_cell_length_c 14.15076300
_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_Co3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15041200
_cell_length_b 4.69768300
_cell_length_c 14.15076300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5752059999999999,
3.619668100526,
0.08153669640600031
],
[
1.5752059999999999,
3.409850787014,
4.716921
],
[
1.5752059999999999,
3.6583864038119995,
9.347866680933
],
[
-6.363856249431866e-17,
1.0392965961879999,
2.2724851809330002
],
[
-6.6009... | [
[
3.150412,
0,
1.9290709858977058e-16
],
[
-2.8765012246794674e-16,
4.697683,
2.8765012246794674e-16
],
[
0,
0,
14.150763
]
] | [
27,
27,
27,
27,
27,
27,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.066499 | 0 | 0.073323 | 31 | 31 | [
"Co",
"F",
"O"
] |
mp-1205363 | mp-1205363 | Ba2NdGaSe5 | # generated using pymatgen
data_Ba2NdGaSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43830200
_cell_length_b 8.94167080
_cell_length_c 9.65041310
_cell_angle_alpha 103.78905077
_cell_angle_beta 102.89852087
_cell_angle_gamma 107.66866202
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ba2NdGaSe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43830200
_cell_length_b 8.94167080
_cell_length_c 9.65041310
_cell_angle_alpha 103.78905077
_cell_angle_beta 102.89852087
_cell_angle_gamma 107.66866202
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.4021980050660787,
7.871978938843838,
-0.29569650173126677
],
[
2.5761977484091143,
0.17189764254426373,
6.154466812637477
],
[
0.7887099086064315,
4.09171087616101,
5.1480377397012695
],
[
3.189685844868761,
3.95216570522709,
0.7107325712049397
],
... | [
[
7.250611007437378,
0,
-1.660414605462129
],
[
-3.272215253962185,
8.043876581388101,
-2.131228183631661
],
[
0,
0,
9.6504131
]
] | [
56,
56,
56,
56,
60,
60,
31,
31,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.905007 | 1.701 | 0 | 2 | 2 | [
"Ba",
"Ga",
"Nd",
"Se"
] |
mp-11192 | mp-11192 | TaSi2 | # generated using pymatgen
data_TaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80623199
_cell_length_b 4.80623199
_cell_length_c 6.60410500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999990
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80623199
_cell_length_b 4.80623199
_cell_length_c 6.60410500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.6046739979484617,
2.081159498862161,
4.4027366666666685
],
[
2.4031159986323076,
1.3922901939445158e-17,
2.2013683333333343
],
[
1.2015579993161538,
2.081159498862161,
6.604105000000001
],
[
-1.2560582670491363,
3.5000649089533975,
6.604105000000001
... | [
[
4.806231997264615,
0,
1.3614947165811507e-15
],
[
-2.4031159986323076,
4.162318997724322,
2.9429683112565565e-16
],
[
0,
0,
6.604105
]
] | [
73,
73,
73,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.430081 | 0 | 0 | 181 | 181 | [
"Ta",
"Si"
] |
mp-862654 | mp-862654 | LaGaAu2 | # generated using pymatgen
data_LaGaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04969984
_cell_length_b 5.04969984
_cell_length_c 5.04969984
_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_LaGaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14135400
_cell_length_b 7.14135400
_cell_length_c 7.14135400
_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
],
[
2.9154455619508113,
2.0615313270356417,
5.04969984
],
[
4.373168342926216,
3.0922969905534634,
7.57454976
],
[
1.457722780975405,
1.0307656635178204,
2.5248499199999994
]
] | [
[
4.373168342926216,
0,
2.52484992
],
[
1.4577227809754052,
4.123062654071285,
2.5248499200000003
],
[
0,
0,
5.04969984
]
] | [
57,
31,
79,
79
] | [
1,
1,
1
] | -0.635354 | 0 | 0.049856 | 225 | 225 | [
"Au",
"Ga",
"La"
] |
mp-1006282 | mp-1006282 | Nd7Co3 | # generated using pymatgen
data_Nd7Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82190814
_cell_length_b 9.82190814
_cell_length_c 6.31341400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000092
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd7Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82190814
_cell_length_b 9.82190814
_cell_length_c 6.31341400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.207740076468001,
5.670681256014553,
9.10542955783155e-8
],
[
3.0510330764680007,
2.8353406280072764,
4.910954115527149
],
[
5.939388414398001,
3.9170911257671244,
6.784600973499528
],
[
2.7826814143980014,
4.588930758254705,
-1.8736467669180845
],
... | [
[
6.313414,
0,
3.865851123396044e-16
],
[
3.256588913755361e-15,
8.506021884021829,
-4.910953933418558
],
[
0,
0,
9.821908140000001
]
] | [
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60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.049749 | 0 | 0.016825 | 186 | 186 | [
"Co",
"Nd"
] |
mvc-14218 | mvc-14218 | CaWF5 | # generated using pymatgen
data_CaWF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85456720
_cell_length_b 5.85456720
_cell_length_c 7.99086985
_cell_angle_alpha 70.21934661
_cell_angle_beta 70.21934661
_cell_angle_gamma 72.46371764
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CaWF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.44496000
_cell_length_b 6.92073400
_cell_length_c 7.99086985
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.80601098
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4798102519337304,
2.51393731576345,
3.9790212723647165
],
[
3.191402513864638,
2.8712210314689286,
7.974456197364717
],
[
0,
0,
0
],
[
0,
0,
3.995434925
],
[
1.6356717248024624,
4.798483041409841,
7.974456197364717
],
[
5.035541... | [
[
5.509119014173809,
0,
1.9813038098647162
],
[
1.1620937516245593,
5.385158347232378,
1.9813038098647162
],
[
0,
0,
7.99086985
]
] | [
20,
20,
74,
74,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.270291 | 3.4285 | 0.070136 | 15 | 15 | [
"Ca",
"F",
"W"
] |
mp-1114634 | mp-1114634 | Rb3SmCl6 | # generated using pymatgen
data_Rb3SmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22724255
_cell_length_b 8.22724255
_cell_length_c 8.22724255
_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_Rb3SmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.63507800
_cell_length_b 11.63507800
_cell_length_c 11.63507800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.375000350465421,
1.6793788531345266,
4.113621275000002
],
[
7.125001051396263,
5.038136559403578,
12.340863825000001
],
[
4.750000700930842,
3.3587577062690532,
8.227242550000001
],
[
0,
0,
0
],
[
3.475461512854272,
5.161228311822926,
6... | [
[
7.125001051396264,
0,
4.113621275000001
],
[
2.3750003504654194,
6.717515412538104,
4.113621275000002
],
[
0,
0,
8.227242549999998
]
] | [
37,
37,
37,
62,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.432517 | 4.5667 | 0.057013 | 225 | 225 | [
"Cl",
"Rb",
"Sm"
] |
mp-1222490 | mp-1222490 | Li4(CdSb)5 | # generated using pymatgen
data_Li4(CdSb)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.62981811
_cell_length_b 19.62981811
_cell_length_c 19.62981747
_cell_angle_alpha 13.82626555
_cell_angle_beta 13.82626555
_cell_angle_gamma 13.82626555
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li4(CdSb)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72546196
_cell_length_b 4.72546196
_cell_length_c 58.31790277
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
5.24912070666373,
3.0602827924233043,
15.596261070477823
],
[
1.0487934205370304,
0.6114556393419716,
10.979680281632538
],
[
3.8508905294053526,
2.245102500250054,
7.498631557956786
],
[
6.656362688705298,
3.880717044763953,
3.9897464189493568
],
[
... | [
[
4.6911068465806265,
0,
0.5687766908177603
],
[
2.3110724721382394,
4.082331132399781,
0.5687766908177603
],
[
0,
0,
19.62981747
]
] | [
3,
3,
3,
3,
48,
48,
48,
48,
48,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.365866 | 0 | 0 | 160 | 160 | [
"Cd",
"Li",
"Sb"
] |
mp-8053 | mp-8053 | YCo | # generated using pymatgen
data_YCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52805269
_cell_length_b 5.52805269
_cell_length_c 3.88535600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.79654258
_symmetry_Int_Tables_number 1
_chemical_formula_structural YC... | # generated using pymatgen
data_YCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07033400
_cell_length_b 10.27958400
_cell_length_c 3.88535600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YC... | [
[
2.9140170000000003,
3.2387030712750335,
2.651256494654938
],
[
0.9713389999999996,
0.5457525624895581,
1.37829212764554
],
[
2.9140170000000003,
2.1037599645315677,
-0.2150299084987262
],
[
0.9713389999999997,
1.6806956692330237,
4.244578530799203
]
] | [
[
3.885356,
0,
2.3790943944739816e-16
],
[
6.085868821353188e-16,
3.7844556337645914,
-1.4985040676995227
],
[
0,
0,
5.52805269
]
] | [
39,
39,
27,
27
] | [
1,
1,
1
] | -0.193673 | 0 | 0.003528 | 63 | 63 | [
"Y",
"Co"
] |
mp-1517014 | mp-1517014 | BaNaGdWO6 | # generated using pymatgen
data_BaNaGdWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98885930
_cell_length_b 5.98885930
_cell_length_c 5.98885930
_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_BaNaGdWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46952605
_cell_length_b 8.46952605
_cell_length_c 8.46952605
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7288347644968973,
1.2224707855268053,
2.994429650000001
],
[
5.18650429349069,
3.6674123565804124,
8.983288949999999
],
[
0,
0,
0
],
[
3.457669528993793,
2.4449415710536098,
5.9888593000000006
],
[
2.6587783728359153,
3.5747442789520023,
... | [
[
5.186504293490691,
0,
2.9944296499999994
],
[
1.728834764496896,
4.889883142107215,
2.9944296499999994
],
[
0,
0,
5.9888593
]
] | [
56,
11,
64,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.891426 | 2.8189 | 0.019325 | 216 | 216 | [
"Ba",
"Gd",
"Na",
"O",
"W"
] |
mp-1188169 | mp-1188169 | LiFe(GeO3)2 | # generated using pymatgen
data_LiFe(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72971491
_cell_length_b 6.72971491
_cell_length_c 5.60433104
_cell_angle_alpha 74.88718433
_cell_angle_beta 74.88718433
_cell_angle_gamma 81.15766682
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LiFe(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.22259400
_cell_length_b 8.75527400
_cell_length_c 5.60433104
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.07645752
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.7835430156468253,
1.8125290343126788,
5.499373238728699
],
[
5.165021731599297,
4.656884192392199,
3.725969931904062
],
[
2.746613596038965,
5.863403881519751,
1.9332466468207137
],
[
4.201951151207157,
0.6060093451851267,
7.292096523812047
],
[
... | [
[
5.410501542125147,
0,
1.461163737768253
],
[
1.5380632051209753,
6.469413226704877,
1.0344645228645073
],
[
0,
0,
6.72971491
]
] | [
3,
3,
26,
26,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.06391 | 2.0711 | 0.007509 | 15 | 15 | [
"Fe",
"Ge",
"Li",
"O"
] |
mp-756062 | mp-756062 | CeFeO3 | # generated using pymatgen
data_CeFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46703400
_cell_length_b 5.78395000
_cell_length_c 7.77725000
_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_CeFeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46703400
_cell_length_b 5.78395000
_cell_length_c 7.77725000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.13493186615399988,
2.40781789735,
5.832937500000001
],
[
2.5985851338459995,
5.29979289735,
5.832937500000001
],
[
2.8684488661539995,
0.48415710265,
1.9443125000000003
],
[
5.332102133846,
3.3761321026499997,
1.9443125000000006
],
[
0,
0,
... | [
[
5.467034,
0,
3.3475928444648753e-16
],
[
-3.541647926964167e-16,
5.78395,
3.541647926964167e-16
],
[
0,
0,
7.77725
]
] | [
58,
58,
58,
58,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.869897 | 0.6731 | 0.079791 | 62 | 62 | [
"Ce",
"Fe",
"O"
] |
mp-865231 | mp-865231 | LiScTl2 | # generated using pymatgen
data_LiScTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04059230
_cell_length_b 5.04059230
_cell_length_c 5.04059230
_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_LiScTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12847399
_cell_length_b 7.12847399
_cell_length_c 7.12847399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9101873212801554,
2.057813189400311,
5.040592299999999
],
[
0,
0,
0
],
[
4.365280981920233,
3.0867197841004668,
7.560888449999999
],
[
1.4550936606400775,
1.0289065947001548,
2.520296149999999
]
] | [
[
4.3652809819202325,
0,
2.5202961499999996
],
[
1.4550936606400786,
4.115626378800623,
2.5202961499999996
],
[
0,
0,
5.0405923
]
] | [
3,
21,
81,
81
] | [
1,
1,
1
] | -0.256103 | 0 | 0 | 225 | 225 | [
"Li",
"Sc",
"Tl"
] |
mp-20648 | mp-20648 | V2C | # generated using pymatgen
data_V2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55693600
_cell_length_b 5.04307500
_cell_length_c 5.73379900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2C... | # generated using pymatgen
data_V2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55693600
_cell_length_b 5.04307500
_cell_length_c 5.73379900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2C... | [
[
1.1209333450240002,
0.385164853125,
5.0564825255270005
],
[
3.3994013450239997,
4.657910146875,
3.5442159744730004
],
[
1.157534654976,
2.906702353125,
3.5442159744730004
],
[
3.4360026549760003,
2.136372646875,
5.0564825255270005
],
[
1.12093334... | [
[
4.556936,
0,
2.7903185431596715e-16
],
[
-3.087992828305019e-16,
5.043075,
3.087992828305019e-16
],
[
0,
0,
5.733799
]
] | [
23,
23,
23,
23,
23,
23,
23,
23,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.471527 | 0 | 0 | 60 | 60 | [
"V",
"C"
] |
mp-626012 | mp-626012 | Te(HO)6 | # generated using pymatgen
data_Te(HO)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45482300
_cell_length_b 5.52978642
_cell_length_c 5.72655170
_cell_angle_alpha 116.17440881
_cell_angle_beta 116.41188188
_cell_angle_gamma 91.15443061
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Te(HO)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45482300
_cell_length_b 5.52978642
_cell_length_c 5.72655170
_cell_angle_alpha 116.17440881
_cell_angle_beta 116.41188188
_cell_angle_gamma 91.15443061
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.5175859877283435,
4.759384562756368,
0.8863280218471278
],
[
1.6525069741429221,
1.0668655722370846,
-1.4776090121812617
],
[
2.92417307872341,
3.7347751147953048,
-1.255845863206505
],
[
3.235813563045444,
1.8194939375234433,
2.787547995434962
],
... | [
[
4.8854460303553395,
0,
-2.4264193878664613
],
[
-1.335862578214359,
4.779563881463908,
-2.4392167033596186
],
[
0,
0,
5.7265517
]
] | [
52,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.258998 | 2.2333 | 0.049863 | 1 | 1 | [
"H",
"O",
"Te"
] |
mp-1069139 | mp-1069139 | SrSi3Ni | # generated using pymatgen
data_SrSi3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79583987
_cell_length_b 5.79583987
_cell_length_c 5.79583987
_cell_angle_alpha 137.68322606
_cell_angle_beta 137.68322606
_cell_angle_gamma 61.38850047
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrSi3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18398600
_cell_length_b 4.18398600
_cell_length_c 9.96772600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9869895975010874,
2.310712299722481,
-0.6620187977176666
],
[
0.011192980622898294,
0.013016554303260429,
0.028919507105497882
],
[
0.8676005671562342,
3.2777682127764196,
2.2416353253542347
],
[
3.110817338004043,
1.348818256750867,
2.2416353251757997... | [
[
3.901927592261308,
0,
-1.5101986275142554
],
[
-0.58450594943431,
3.857899912051104,
-1.510198627157385
],
[
0,
0,
5.79583987
]
] | [
38,
14,
14,
14,
28
] | [
1,
1,
1
] | -0.407227 | 0 | 0 | 107 | 107 | [
"Ni",
"Si",
"Sr"
] |
mp-1184879 | mp-1184879 | IBr2 | # generated using pymatgen
data_IBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44615700
_cell_length_b 7.44615700
_cell_length_c 4.85643700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural IB... | # generated using pymatgen
data_IBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44615700
_cell_length_b 7.44615700
_cell_length_c 4.85643700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural IB... | [
[
0,
0,
0
],
[
2.4282184999999994,
3.7230785,
3.7230785000000006
],
[
4.856437,
1.8750987018970002,
1.8750987018970007
],
[
4.856437,
5.571058298103002,
5.571058298103002
],
[
2.4282185,
1.8479797981030002,
5.598177201897
],
[
2.428... | [
[
4.856437,
0,
2.973710013655387e-16
],
[
-4.559456167999329e-16,
7.446157,
4.559456167999329e-16
],
[
0,
0,
7.446157
]
] | [
53,
53,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.29839 | 0 | 0 | 136 | 136 | [
"Br",
"I"
] |
mp-752467 | mp-752467 | NbO2F | # generated using pymatgen
data_NbO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42385181
_cell_length_b 5.42385181
_cell_length_c 5.66847926
_cell_angle_alpha 60.34872799
_cell_angle_beta 60.34872799
_cell_angle_gamma 61.60409246
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NbO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.31754401
_cell_length_b 5.55482200
_cell_length_c 5.66847926
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.16719453
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.542351097596208,
1.1306321187008965,
4.6136812191594005
],
[
-1.9568564366408927,
3.6420403757273063,
1.5499328690779093
],
[
0.28500379975682283,
0.4606042961520644,
2.929147905250454
],
[
-0.18693447915109584,
4.266074192478829,
1.7064168576864691
... | [
[
4.78888311547078,
0,
-2.5465205601367438
],
[
-3.0376554451828186,
4.488095803796855,
-0.21866391822274914
],
[
0,
0,
5.579383172819526
]
] | [
41,
41,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -3.168193 | 2.2316 | 0 | 9 | 9 | [
"Nb",
"O",
"F"
] |
mp-1222919 | mp-1222919 | LaCuGe | # generated using pymatgen
data_LaCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26917165
_cell_length_b 4.26917165
_cell_length_c 4.21595900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999456
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26917165
_cell_length_b 4.26917165
_cell_length_c 4.21595900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.215959000000001,
2.464807536457671,
-2.340233919144296e-7
],
[
2.1079795000000003,
1.232403768228836,
2.134585707988304
],
[
2.1079795,
0,
1.290765173671619e-16
]
] | [
[
4.215959,
0,
2.581530347343238e-16
],
[
1.4155027474441628e-15,
3.6972113046865065,
-2.134586176035088
],
[
0,
0,
4.26917165
]
] | [
57,
29,
32
] | [
1,
1,
1
] | -0.642978 | 0 | 0 | 187 | 187 | [
"Cu",
"Ge",
"La"
] |
mvc-1832 | mvc-1832 | YCu7O12 | # generated using pymatgen
data_YCu7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33383268
_cell_length_b 6.33383268
_cell_length_c 6.33383268
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_YCu7O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31368001
_cell_length_b 7.31368001
_cell_length_c 7.31368001
_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
],
[
2.9857973598651415,
5.17155272724499,
-1.0556387804680383
],
[
-8.881784197001252e-16,
5.17155272724499,
3.16691634
],
[
4.478696039797713,
2.5857763636224944,
3.166916339297944
],
[
1.4928986799325707,
2.585776363622495,
1.0... | [
[
5.971594719730285,
0,
-2.111277560936075
],
[
-2.9857973598651433,
5.17155272724499,
-2.111277559531963
],
[
0,
0,
6.33383268
]
] | [
39,
29,
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.254276 | 0 | 0 | 204 | 204 | [
"Cu",
"O",
"Y"
] |
mp-972572 | mp-972572 | Sm2PdRh | # generated using pymatgen
data_Sm2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01704282
_cell_length_b 5.01704282
_cell_length_c 5.01704282
_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_Sm2PdRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09517000
_cell_length_b 7.09517000
_cell_length_c 7.09517000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4482955113314393,
1.0240995772244992,
2.50852141
],
[
4.344886533994318,
3.0722987316734978,
7.5255642300000005
],
[
0,
0,
0
],
[
2.8965910226628786,
2.048199154448999,
5.0170428199999995
]
] | [
[
4.344886533994319,
0,
2.5085214100000006
],
[
1.4482955113314384,
4.096398308897997,
2.50852141
],
[
0,
0,
5.0170428199999995
]
] | [
62,
62,
46,
45
] | [
1,
1,
1
] | -0.771179 | 0 | 0.020245 | 225 | 225 | [
"Pd",
"Rh",
"Sm"
] |
mp-1101118 | mp-1101118 | Ti(CrTe2)2 | # generated using pymatgen
data_Ti(CrTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99607502
_cell_length_b 6.83956063
_cell_length_c 7.31489412
_cell_angle_alpha 116.76988798
_cell_angle_beta 105.93567794
_cell_angle_gamma 90.11582448
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ti(CrTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.06758838
_cell_length_b 3.99607502
_cell_length_c 6.83956063
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.96828958
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.7774227328330785,
1.317137006182138,
4.597509315747612
],
[
1.475050243445283,
2.9855661219826364,
2.155677801291987
],
[
2.2246779608122726,
4.739247938251612,
6.8280099350491055
],
[
0.09975342623176638,
2.8510936239220674,
6.995232359542139
],
[... | [
[
3.8454744782662624,
0,
1.086711370360511
],
[
-0.859000933203704,
6.040721353962925,
3.0905327262427567
],
[
0,
0,
7.309251207421693
]
] | [
22,
24,
24,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.580458 | 0 | 0.060416 | 8 | 8 | [
"Cr",
"Te",
"Ti"
] |
mp-1025927 | mp-1025927 | Te2Mo3(SeS)2 | # generated using pymatgen
data_Te2Mo3(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34935344
_cell_length_b 3.34935344
_cell_length_c 30.95988300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998888
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Te2Mo3(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34935344
_cell_length_b 3.34935344
_cell_length_c 30.95988300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.674677001477546,
0.966875000927214,
18.325030908168
],
[
1.674677001477546,
0.966875000927214,
22.11371563041
],
[
1.674677001477546,
0.966875000927214,
27.379403490933
],
[
1.674677001477546,
0.966875000927214,
13.053027231513
],
[
-1.08614428... | [
[
3.349354002955093,
0,
9.487947692867523e-16
],
[
-1.674677001477548,
2.900625002781642,
2.050887484754588e-16
],
[
0,
0,
30.959883
]
] | [
52,
52,
42,
42,
42,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.862257 | 0 | 0.053073 | 156 | 156 | [
"Mo",
"S",
"Se",
"Te"
] |
mp-1183940 | mp-1183940 | Cs3K | # generated using pymatgen
data_Cs3K
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.65255814
_cell_length_b 10.65255814
_cell_length_c 8.52752800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000084
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs3K
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.65255814
_cell_length_b 10.65255814
_cell_length_c 8.52752800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1318820000000005,
1.5598005695221895,
2.701653881823039
],
[
2.1318820000000023,
6.105784747399006,
5.326279159515479
],
[
2.1318820000000005,
1.5598005695221884,
7.950904303912701
],
[
6.395646000000003,
7.6655853169211925,
2.6246253234281793
],
[... | [
[
8.527528,
0,
5.221604934919716e-16
],
[
3.532002364035957e-15,
9.225385886443378,
-5.326278934748779
],
[
0,
0,
10.65255814
]
] | [
55,
55,
55,
55,
55,
55,
19,
19
] | [
1,
1,
1
] | 0.057945 | 0 | 0.057945 | 194 | 194 | [
"Cs",
"K"
] |
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