reference stringclasses 1
value | icsd_id listlengths 0 131 | structure dict | composition stringlengths 1 22 | comments stringclasses 1
value | bandgap type stringclasses 1
value | comp method stringclasses 1
value | space group stringclasses 221
values | bandgap value (eV) float64 0 17.9 |
|---|---|---|---|---|---|---|---|---|
Materials Project | [
19063
] | {
"@class": "Structure",
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"charge": null,
"lattice": {
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"matrix": [
[
3.480864,
0,
0
],
[
0,
3.979913,
... | KO2F | MP metalic material | I | PBE | Pmc2_1 | 0.004 |
Materials Project | [
59320
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 10.6797416175,
"alpha": 60.1149865775,
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"c": 15.7203004038,
"gamma": 27.854403808,
"matrix": [
[
2.5704949999999998,
10.365... | VZn2P4N3O16 | MP metalic material | I | PBE | C2/c | 0.004 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
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"alpha": 134.6906502269,
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"beta": 114.9571266331,
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"gamma": 82.8066159966,
"matrix": [
[
-3.05575,
4.265107,
... | LiMn2O3F | MP metalic material | I | PBE | Imm2 | 0.0041 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.960374,
"alpha": 81.4173834886,
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"beta": 90,
"c": 14.3147184482,
"gamma": 90,
"matrix": [
[
5.960374,
0,
0
],
[
0,
... | La2Bi2O7 | MP metalic material | I | PBE | P2_1 | 0.0041 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 7.8648777805,
"alpha": 78.385603725,
"b": 7.8648777805,
"beta": 78.385603725,
"c": 6.0622415334,
"gamma": 69.2192655466,
"matrix": [
[
4.46711,
6.473116,
0
... | Li2V2CrO6 | MP metalic material | I | PBE | C2/m | 0.0042 |
Materials Project | [
36315
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.7840499523,
"alpha": 90,
"b": 6.7840499523,
"beta": 90,
"c": 8.318496,
"gamma": 118.0367486511,
"matrix": [
[
3.492179,
-5.816186,
0
],
[
... | U3O8 | MP metalic material | I | PBE | Cmcm | 0.0042 |
Materials Project | [
54102
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 9.3783688003,
"alpha": 72.2176470926,
"b": 9.3783688003,
"beta": 72.2176470926,
"c": 12.0644617494,
"gamma": 27.7197857694,
"matrix": [
[
2.246574,
9.105312,
... | K2Ag4Se3 | MP metalic material | I | PBE | C2/m | 0.0042 |
Materials Project | [
262801,
262803,
262800,
262802
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.940872,
"alpha": 80.0556298763,
"b": 2.990539,
"beta": 90,
"c": 12.835226885400001,
"gamma": 90,
"matrix": [
[
8.940872,
0,
0
],
[
0,
... | Cu2CO5 | MP metalic material | I | PBE | P2_1/c | 0.0043 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 10.3898686387,
"alpha": 83.0483870993,
"b": 10.3898686387,
"beta": 83.0483870993,
"c": 5.1468297883,
"gamma": 72.3880782053,
"matrix": [
[
6.135443,
8.38485,
... | Mn(PO3)4 | MP metalic material | I | PBE | C2/m | 0.0043 |
Materials Project | [
649575
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.4521793102,
"alpha": 109.4712206345,
"b": 8.4521793102,
"beta": 109.4712206345,
"c": 8.4521793102,
"gamma": 109.4712206345,
"matrix": [
[
-4.879868,
4.879868,
... | U3Sb4Pt3 | MP metalic material | I | PBE | I-43d | 0.0043 |
Materials Project | [
43501,
650241,
659978,
650245,
650249
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.652584,
"alpha": 63.6325133276,
"b": 6.708302,
"beta": 90,
"c": 6.7872977821000005,
"gamma": 90,
"matrix": [
[
6.652584,
0,
0
],
[
0,
... | Sb2Rh | MP metalic material | I | PBE | P2_1/c | 0.0044 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 10.2938787766,
"alpha": 66.9048587551,
"b": 10.2938787766,
"beta": 66.9048587551,
"c": 10.9867277702,
"gamma": 81.3427774728,
"matrix": [
[
6.708724,
7.807494,
... | CsVZn(PO3)6 | MP metalic material | I | PBE | C2/m | 0.0044 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.5867204545,
"alpha": 71.7924709617,
"b": 9.6761487398,
"beta": 90,
"c": 6.046815,
"gamma": 87.8628577758,
"matrix": [
[
-4.585832,
0.090274,
0
],
... | Mn2O3F | MP metalic material | I | PBE | C2/m | 0.0044 |
Materials Project | [
156282,
620911
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 10.6620740511,
"alpha": 90,
"b": 10.6620740511,
"beta": 90,
"c": 6.110237,
"gamma": 120.0000003169,
"matrix": [
[
5.331037,
-9.233627,
0
],
[
... | Ce3CuSiSe7 | MP metalic material | I | PBE | P6_3 | 0.0044 |
Materials Project | [
43866
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.915544,
"alpha": 90,
"b": 4.915544,
"beta": 90,
"c": 4.915544,
"gamma": 90,
"matrix": [
[
4.915544,
0,
0
],
[
0,
4.915544,
... | Tb3AlC | MP metalic material | I | PBE | Pm-3m | 0.0045 |
Materials Project | [
35451
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.847937,
"alpha": 90,
"b": 7.31164,
"beta": 90,
"c": 9.838246,
"gamma": 90,
"matrix": [
[
4.847937,
0,
0
],
[
0,
7.31164,
... | NaCuPO4 | MP metalic material | I | PBE | P2_12_12_1 | 0.0045 |
Materials Project | [
86843
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.385058,
"alpha": 90,
"b": 8.385058,
"beta": 90,
"c": 5.280566,
"gamma": 90,
"matrix": [
[
8.385058,
0,
0
],
[
0,
8.385058,
... | Sr2CuGe2O7 | MP metalic material | I | PBE | P-42_1m | 0.0045 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.861368,
"alpha": 90,
"b": 7.659808,
"beta": 90,
"c": 8.998048,
"gamma": 90,
"matrix": [
[
4.861368,
0,
0
],
[
0,
7.659808,
... | LiCuPO4 | MP metalic material | I | PBE | Pna2_1 | 0.0046 |
Materials Project | [
28416,
200237
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.7946850409,
"alpha": 85.8009807627,
"b": 8.7946850409,
"beta": 85.8009807627,
"c": 11.151584986,
"gamma": 34.3072735606,
"matrix": [
[
2.59386,
8.403474,
0... | Na2Cd3Si3O10 | MP metalic material | I | PBE | C2/c | 0.0046 |
Materials Project | [
246244,
173438
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.003489,
"alpha": 90,
"b": 4.003489,
"beta": 90,
"c": 3.231152,
"gamma": 90,
"matrix": [
[
4.003489,
0,
0
],
[
0,
4.003489,
... | CaFeO2 | MP metalic material | I | PBE | P4/mmm | 0.0046 |
Materials Project | [
107943
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.2906061787,
"alpha": 90,
"b": 4.2906061787,
"beta": 90,
"c": 8.548289,
"gamma": 120.0000027558,
"matrix": [
[
2.145303,
-3.715774,
0
],
[
... | SrCuAs | MP metalic material | I | PBE | P6_3/mmc | 0.0046 |
Materials Project | [
76824
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.566596,
"alpha": 90,
"b": 5.566596,
"beta": 90,
"c": 5.566596,
"gamma": 90,
"matrix": [
[
5.566596,
0,
0
],
[
0,
5.566596,
... | Er3TlC | MP metalic material | I | PBE | Pm-3m | 0.0047 |
Materials Project | [
659,
16424,
16425,
16426,
16427
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.6005184756,
"alpha": 95.6069843061,
"b": 8.6005184756,
"beta": 95.6069843061,
"c": 8.6005184756,
"gamma": 143.5708291462,
"matrix": [
[
-5.776757,
5.776757,
... | UF5 | MP metalic material | I | PBE | I-42d | 0.0047 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.6253489277,
"alpha": 62.4022854398,
"b": 8.6253489277,
"beta": 62.4022854398,
"c": 8.625348747,
"gamma": 62.402287712,
"matrix": [
[
7.377726,
-4.468311,
0... | Li8VCo3(PO4)6 | MP metalic material | I | PBE | R3 | 0.0048 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.142784,
"alpha": 89.8806037006,
"b": 6.828983,
"beta": 90,
"c": 7.2452187311,
"gamma": 90,
"matrix": [
[
4.142784,
0,
0
],
[
0,
... | CdAg2SnS4 | MP metalic material | I | PBE | Pm | 0.0048 |
Materials Project | [
606507
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 10.0925941783,
"alpha": 90,
"b": 10.0925941783,
"beta": 90,
"c": 6.227023,
"gamma": 120.000001169,
"matrix": [
[
5.046297,
-8.740443,
0
],
[
... | Ce3AlZnS7 | MP metalic material | I | PBE | P6_3 | 0.0048 |
Materials Project | [
73889
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.087478,
"alpha": 90,
"b": 11.092439,
"beta": 90,
"c": 14.786444,
"gamma": 90,
"matrix": [
[
4.087478,
0,
0
],
[
0,
11.092439,
... | NaZrCuTe3 | MP metalic material | I | PBE | Pnma | 0.0049 |
Materials Project | [
71535
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 7.5584009765,
"alpha": 123.2305812205,
"b": 7.5584009765,
"beta": 123.2305812205,
"c": 7.5584009765,
"gamma": 84.4899974298,
"matrix": [
[
-3.593184,
3.593184,
... | BaCu(SiO3)2 | MP metalic material | I | PBE | I4/mmm | 0.0049 |
Materials Project | [
67816
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.08401,
"alpha": 81.7078747876,
"b": 8.376067,
"beta": 90,
"c": 10.9729220953,
"gamma": 90,
"matrix": [
[
6.08401,
0,
0
],
[
0,
... | KMgV3Cu4O13 | MP metalic material | I | PBE | P2_1/m | 0.0049 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.0660421027,
"alpha": 65.8603362571,
"b": 8.0660421027,
"beta": 65.8603362571,
"c": 6.6072451073,
"gamma": 33.4847601357,
"matrix": [
[
2.323576,
7.72412,
0... | CdInAgTe3 | MP metalic material | I | PBE | Cm | 0.005 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.632122,
"alpha": 87.9854811345,
"b": 5.116335,
"beta": 90,
"c": 10.2463127199,
"gamma": 90,
"matrix": [
[
6.632122,
0,
0
],
[
0,
... | LiCo2(PO4)2 | MP metalic material | I | PBE | Pc | 0.005 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.3676941788,
"alpha": 132.975688029,
"b": 6.3676941788,
"beta": 130.8374791929,
"c": 6.3676941788,
"gamma": 70.390752723,
"matrix": [
[
-2.540351,
2.648855,
... | ZnFeF4 | MP metalic material | I | PBE | Ibam | 0.0051 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.621239,
"alpha": 86.1979272882,
"b": 5.6328927551,
"beta": 89.5034875751,
"c": 7.7368529447,
"gamma": 88.6174784024,
"matrix": [
[
4.621239,
0,
0
],
... | Mn6O7F5 | MP metalic material | I | PBE | P1 | 0.0051 |
Materials Project | [
15585
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.1575096759,
"alpha": 90,
"b": 8.1575096759,
"beta": 90,
"c": 7.615912,
"gamma": 124.2218382982,
"matrix": [
[
3.815768,
-7.210054,
0
],
[
... | Cu(NCl2)2 | MP metalic material | I | PBE | Cmce | 0.0052 |
Materials Project | [
25733,
15571
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 3.6167700000000003,
"alpha": 90,
"b": 3.6167700000000003,
"beta": 90,
"c": 8.67605,
"gamma": 90,
"matrix": [
[
3.6167700000000003,
0,
0
],
[
... | ZrSiSe | MP metalic material | I | PBE | P4/nmm | 0.0052 |
Materials Project | [
93690
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.2947104399,
"alpha": 60,
"b": 8.2947104399,
"beta": 60,
"c": 8.2947104399,
"gamma": 60,
"matrix": [
[
0,
5.865246,
5.865246
],
[
5.8652... | Y3NF10 | MP metalic material | I | PBE | Fm-3m | 0.0053 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.861881889,
"alpha": 90,
"b": 4.861881889,
"beta": 90,
"c": 3.192193,
"gamma": 90.874693895,
"matrix": [
[
3.411528,
-3.464011,
0
],
[
3... | NbMoO4 | MP metalic material | I | PBE | Cmmm | 0.0053 |
Materials Project | [
426677
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 10.1653702954,
"alpha": 90,
"b": 10.1653702954,
"beta": 90,
"c": 5.9784,
"gamma": 120.0000019227,
"matrix": [
[
5.082685,
-8.803469,
0
],
[
... | La3GaCoS7 | MP metalic material | I | PBE | P6_3 | 0.0054 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.4752119162,
"alpha": 61.8950549377,
"b": 8.4752119162,
"beta": 61.8950549377,
"c": 8.4752125424,
"gamma": 61.8950568716,
"matrix": [
[
7.268669,
-4.358402,
... | Ti5Cr(PO4)6 | MP metalic material | I | PBE | R3 | 0.0054 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.5602167435,
"alpha": 60.9106996494,
"b": 8.5602167435,
"beta": 60.9106996494,
"c": 8.5602165669,
"gamma": 60.9106962254,
"matrix": [
[
7.379116,
-4.338889,
... | Fe3Co2P6WO24 | MP metalic material | I | PBE | R3 | 0.0055 |
Materials Project | [
87549
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.7052391876,
"alpha": 68.7737493274,
"b": 5.7052391876,
"beta": 68.7737493274,
"c": 8.2763846394,
"gamma": 65.5433800752,
"matrix": [
[
3.088205,
4.79716,
0... | KMn2Cr2O10 | MP metalic material | I | PBE | C2/m | 0.0056 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.0915270293,
"alpha": 74.4407736007,
"b": 8.0915270293,
"beta": 74.4407736007,
"c": 11.5226205119,
"gamma": 102.8588561245,
"matrix": [
[
6.326286,
5.04489,
... | Na8Fe7(PO4)8 | MP metalic material | I | PBE | Cm | 0.0057 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.016886,
"alpha": 89.5584922146,
"b": 6.1036229248,
"beta": 90,
"c": 8.5243664873,
"gamma": 90,
"matrix": [
[
6.016886,
0,
0
],
[
0,
... | Fe3O4 | MP metalic material | I | PBE | R-3m | 0.0057 |
Materials Project | [
90871
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 14.34091,
"alpha": 90,
"b": 14.34091,
"beta": 90,
"c": 4.472409,
"gamma": 90,
"matrix": [
[
14.34091,
0,
0
],
[
0,
14.34091,
... | CsAg5Se3 | MP metalic material | I | PBE | P4_2/mnm | 0.0057 |
Materials Project | [
158334
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.065227,
"alpha": 90,
"b": 7.916031,
"beta": 90,
"c": 10.912101,
"gamma": 90,
"matrix": [
[
6.065227,
0,
0
],
[
0,
7.916031,
... | RbSNO4 | MP metalic material | I | PBE | Pnma | 0.0057 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 14.1378194585,
"alpha": 48.061952118,
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"beta": 48.061952118,
"c": 14.1378198798,
"gamma": 48.0619523883,
"matrix": [
[
12.91243,
-5.757351,
... | Te2MoCl12 | MP metalic material | I | PBE | R-3 | 0.0057 |
Materials Project | [
391299
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 9.7145602195,
"alpha": 90,
"b": 9.7145602195,
"beta": 90,
"c": 7.047392,
"gamma": 120.0000014946,
"matrix": [
[
4.85728,
-8.413056,
0
],
[
... | Nd4MnSe6O | MP metalic material | I | PBE | P6_3mc | 0.0058 |
Materials Project | [
4242
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.081791,
"alpha": 90,
"b": 7.490289,
"beta": 90,
"c": 8.357076,
"gamma": 90,
"matrix": [
[
5.081791,
0,
0
],
[
0,
7.490289,
... | LaCO4 | MP metalic material | I | PBE | Pnma | 0.0058 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.9351187968,
"alpha": 57.8929788523,
"b": 6.9351187968,
"beta": 57.8929788523,
"c": 6.9351186579,
"gamma": 57.8929793765,
"matrix": [
[
6.068729,
-3.356546,
... | Ca(SnO2)2 | MP metalic material | I | PBE | R3m | 0.0058 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.0225120741,
"alpha": 90.4407268763,
"b": 6.0225121622,
"beta": 60.6685219914,
"c": 5.9966643625,
"gamma": 59.6964074656,
"matrix": [
[
0.042218,
3.141443,
... | Li3Cr(FeO2)4 | MP metalic material | I | PBE | C2/m | 0.0059 |
Materials Project | [
73804,
84910
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 7.3777224259,
"alpha": 90,
"b": 7.3777224259,
"beta": 90,
"c": 7.785995,
"gamma": 153.4190737117,
"matrix": [
[
1.696048,
-7.180126,
0
],
[
... | TaAgS3 | MP metalic material | I | PBE | Cmcm | 0.006 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 9.345267,
"alpha": 92.0039225106,
"b": 9.8061347197,
"beta": 112.2494081804,
"c": 12.1955617407,
"gamma": 108.8968698722,
"matrix": [
[
9.345267,
0,
0
... | Sr10Mn5Zn9(AsO)10 | MP metalic material | I | PBE | P1 | 0.006 |
Materials Project | [
72042
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.9429881464,
"alpha": 60,
"b": 6.9429881464,
"beta": 60,
"c": 6.9429881464,
"gamma": 60,
"matrix": [
[
0,
4.909434,
4.909434
],
[
4.9094... | TiS2 | MP metalic material | I | PBE | Fd-3m | 0.006 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.5782665858,
"alpha": 60.3673765304,
"b": 8.5782665858,
"beta": 60.3673765304,
"c": 8.5782665982,
"gamma": 60.3673716834,
"matrix": [
[
7.415208,
-4.312928,
... | V5Fe(PO4)6 | MP metalic material | I | PBE | R3 | 0.0061 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 7.5017049973,
"alpha": 74.21144249,
"b": 7.5017049973,
"beta": 74.21144249,
"c": 10.7365587943,
"gamma": 80.2809930114,
"matrix": [
[
4.83608,
5.734798,
0
... | Ti17(NO4)6 | MP metalic material | I | PBE | C2 | 0.0061 |
Materials Project | [
52683
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 12.8328371235,
"alpha": 159.2898617492,
"b": 12.8328371235,
"beta": 159.2898617492,
"c": 12.8328371235,
"gamma": 29.4525804998,
"matrix": [
[
-2.306674,
2.306674,
... | BaCdSb2 | MP metalic material | I | PBE | I4/mmm | 0.0062 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.444682,
"alpha": 90,
"b": 6.444682,
"beta": 90,
"c": 9.057946,
"gamma": 90,
"matrix": [
[
6.444682,
0,
0
],
[
0,
6.444682,
... | AlPS4 | MP metalic material | I | PBE | P4_2/mmc | 0.0062 |
Materials Project | [
61063,
648756,
26766,
648749
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.524357,
"alpha": 90,
"b": 6.524357,
"beta": 90,
"c": 6.68766,
"gamma": 90,
"matrix": [
[
6.524357,
0,
0
],
[
0,
6.524357,
... | PdS | MP metalic material | I | PBE | P4_2/m | 0.0063 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.018311,
"alpha": 69.0360112767,
"b": 7.359004,
"beta": 90,
"c": 9.4176744204,
"gamma": 90,
"matrix": [
[
8.018311,
0,
0
],
[
0,
... | Cr3(P2O7)2 | MP metalic material | I | PBE | P2_1/c | 0.0063 |
Materials Project | [
429000
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 9.0846141386,
"alpha": 77.2890251554,
"b": 9.0846141386,
"beta": 77.2890251554,
"c": 8.633726198,
"gamma": 26.0462240485,
"matrix": [
[
2.047164,
8.850951,
0... | BaTbAgS3 | MP metalic material | I | PBE | C2/m | 0.0063 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.448131,
"alpha": 77.6132243186,
"b": 6.9015565776,
"beta": 75.4239767359,
"c": 6.9151900932,
"gamma": 68.9307707548,
"matrix": [
[
6.448131,
0,
0
],
... | PNO | MP metalic material | I | PBE | P-1 | 0.0063 |
Materials Project | [
42164
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.4213535885,
"alpha": 56.1688725143,
"b": 5.4213535885,
"beta": 56.1688725143,
"c": 5.4213536871,
"gamma": 56.1688774173,
"matrix": [
[
4.783015,
-2.552223,
... | NiRhF6 | MP metalic material | I | PBE | R-3 | 0.0064 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.5798336351,
"alpha": 60.1947845937,
"b": 8.5798336351,
"beta": 60.1947845937,
"c": 8.5798335201,
"gamma": 60.1947869076,
"matrix": [
[
7.423051,
-4.302541,
... | V2Cr(PO4)3 | MP metalic material | I | PBE | R-3c | 0.0064 |
Materials Project | [
23352
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 9.8664792519,
"alpha": 22.0283610372,
"b": 9.8664792519,
"beta": 22.0283610372,
"c": 9.8664792592,
"gamma": 22.028361123,
"matrix": [
[
9.684738,
-1.88501,
0... | TbCl | MP metalic material | I | PBE | R-3m | 0.0065 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 9.101388,
"alpha": 99.044322347,
"b": 9.8938572023,
"beta": 100.2860720776,
"c": 10.4240889353,
"gamma": 106.8052367339,
"matrix": [
[
9.101388,
0,
0
]... | Ca3Sn4S11 | MP metalic material | I | PBE | P-1 | 0.0065 |
Materials Project | [
50534
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 14.3810609074,
"alpha": 150.726370927,
"b": 14.3810609074,
"beta": 106.1338514999,
"c": 14.3810609074,
"gamma": 81.3628347017,
"matrix": [
[
-3.633966,
8.641317,
... | K3Na2SnBi3 | MP metalic material | I | PBE | Ibca | 0.0066 |
Materials Project | [
35699
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 3.5286215476000002,
"alpha": 76.6842634253,
"b": 3.5286215476000002,
"beta": 76.6842634253,
"c": 10.1134782918,
"gamma": 60.3815132616,
"matrix": [
[
1.774475,
3.049... | ZrBr | MP metalic material | I | PBE | C2/m | 0.0066 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 9.9483352361,
"alpha": 33.6267893617,
"b": 9.9483352361,
"beta": 33.6267893617,
"c": 9.9483347977,
"gamma": 33.6267821136,
"matrix": [
[
9.523063,
-2.877611,
... | Na2Cr7O14 | MP metalic material | I | PBE | R-3m | 0.0067 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.2300669471,
"alpha": 89.5302424708,
"b": 5.2300669471,
"beta": 89.5302424708,
"c": 10.3097300875,
"gamma": 118.0983239185,
"matrix": [
[
4.485352,
2.689836,
... | Li4Mn5SnO12 | MP metalic material | I | PBE | C2/m | 0.0067 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 12.6227277225,
"alpha": 153.5192040226,
"b": 12.6227277225,
"beta": 152.8624144261,
"c": 12.6227277225,
"gamma": 38.2795396155,
"matrix": [
[
-2.891075,
2.961452,
... | Sr2Y2Mn2O7 | MP metalic material | I | PBE | Ima2 | 0.0067 |
Materials Project | [
246319,
246321
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.3480634034,
"alpha": 90,
"b": 6.3480634034,
"beta": 90,
"c": 6.608636,
"gamma": 119.9999937826,
"matrix": [
[
3.174032,
-5.497584,
0
],
[
... | YH3 | MP metalic material | I | PBE | P6_3cm | 0.0068 |
Materials Project | [
238926
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.303907,
"alpha": 116.6004846047,
"b": 8.0627286067,
"beta": 106.1949538209,
"c": 8.346348161,
"gamma": 86.3985682346,
"matrix": [
[
-5.303907,
0,
0
]... | Eu2CoTe2(SO7)2 | MP metalic material | I | PBE | P-1 | 0.0068 |
Materials Project | [
79536
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 7.1222165723,
"alpha": 68.4966970763,
"b": 7.1222165723,
"beta": 68.4966970763,
"c": 7.0894770014,
"gamma": 30.4477344016,
"matrix": [
[
1.870231,
6.872278,
... | Na2Zr(CuS2)2 | MP metalic material | I | PBE | C2/m | 0.0068 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.918711,
"alpha": 62.1409644312,
"b": 5.162925,
"beta": 90,
"c": 11.0265009291,
"gamma": 90,
"matrix": [
[
5.918711,
0,
0
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[
0,
... | Mg2FeO4 | MP metalic material | I | PBE | P2_1/c | 0.0069 |
Materials Project | [
68645
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 3.9062004917,
"alpha": 90,
"b": 3.9062004917,
"beta": 90,
"c": 18.784088,
"gamma": 120.0000083275,
"matrix": [
[
1.9531,
-3.382869,
0
],
[
... | Zn3(InS3)2 | MP metalic material | I | PBE | P3m1 | 0.007 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.836539,
"alpha": 109.4520051763,
"b": 8.8374785111,
"beta": 109.4098805613,
"c": 8.8470164958,
"gamma": 109.3971690552,
"matrix": [
[
8.836539,
0,
0
... | Sn2N2O | MP metalic material | I | PBE | P1 | 0.007 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 9.418894,
"alpha": 58.2198117047,
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"beta": 90,
"c": 10.7942859045,
"gamma": 90,
"matrix": [
[
9.418894,
0,
0
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[
0,
... | FeSO6 | MP metalic material | I | PBE | P2_1/c | 0.007 |
Materials Project | [
31582
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.1750074768,
"alpha": 90,
"b": 8.1750074768,
"beta": 90,
"c": 4.357002,
"gamma": 119.9999957658,
"matrix": [
[
4.087504,
-7.079764,
0
],
[
... | CeBr3 | MP metalic material | I | PBE | P6_3/m | 0.007 |
Materials Project | [
9571,
609968
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.518867,
"alpha": 90,
"b": 7.649481,
"beta": 90,
"c": 8.179012,
"gamma": 90,
"matrix": [
[
4.518867,
0,
0
],
[
0,
7.649481,
... | NaCdAs | MP metalic material | I | PBE | Pnma | 0.007 |
Materials Project | [
182893,
419353,
182892
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.246295,
"alpha": 90,
"b": 4.246295,
"beta": 90,
"c": 9.666095,
"gamma": 90,
"matrix": [
[
4.246295,
0,
0
],
[
0,
4.246295,
... | LaZnSbO | MP metalic material | I | PBE | P4/nmm | 0.007 |
Materials Project | [
423105
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.2038819764,
"alpha": 89.8520213782,
"b": 8.2038819764,
"beta": 89.8520213782,
"c": 6.416810255,
"gamma": 75.5501555379,
"matrix": [
[
5.025397,
6.484525,
0... | Ce4Se3N2 | MP metalic material | I | PBE | C2/c | 0.0071 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.333766,
"alpha": 72.4224161792,
"b": 6.4456896116,
"beta": 74.1691231067,
"c": 8.7051315277,
"gamma": 84.7031435704,
"matrix": [
[
5.333766,
0,
0
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... | Li2Cu2F7 | MP metalic material | I | PBE | P-1 | 0.0072 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 9.8983476097,
"alpha": 61.0177735398,
"b": 9.8610771696,
"beta": 60.6306471327,
"c": 9.6325920167,
"gamma": 58.3515793276,
"matrix": [
[
0,
6.838248,
7.15651... | Na4Cu2C4SO16 | MP metalic material | I | PBE | Fddd | 0.0072 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.2916958224,
"alpha": 60,
"b": 5.2916958224,
"beta": 60,
"c": 5.2916958224,
"gamma": 60,
"matrix": [
[
0,
3.741794,
3.741794
],
[
3.7417... | Yb2ZnSn | MP metalic material | I | PBE | Fm-3m | 0.0072 |
Materials Project | [
91133
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 16.5825480234,
"alpha": 79.1532230069,
"b": 15.8174409257,
"beta": 69.5240282158,
"c": 8.7773930645,
"gamma": 31.3227487774,
"matrix": [
[
0,
7.135548,
14.96... | Ba3GeI2 | MP metalic material | I | PBE | Fddd | 0.0073 |
Materials Project | [
27800,
2292
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 9.440317177,
"alpha": 85.4220831379,
"b": 9.440317177,
"beta": 85.4220831379,
"c": 5.5845921228,
"gamma": 31.6692518565,
"matrix": [
[
2.575901,
9.082088,
0
... | VSb2O5 | MP metalic material | I | PBE | C2/c | 0.0073 |
Materials Project | [
191137
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 7.634891454,
"alpha": 72.5919846614,
"b": 12.7607948386,
"beta": 59.9991827092,
"c": 7.6349540004,
"gamma": 72.5916476953,
"matrix": [
[
-3.817508,
-6.611974,
... | La3Mn2Sb3O14 | MP metalic material | I | PBE | R-3m | 0.0073 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.53329,
"alpha": 90,
"b": 6.565182,
"beta": 90,
"c": 19.311844,
"gamma": 90,
"matrix": [
[
6.53329,
0,
0
],
[
0,
6.565182,
... | Cu3P2NO6 | MP metalic material | I | PBE | Pna2_1 | 0.0073 |
Materials Project | [
81998
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 14.1564644682,
"alpha": 34.5175170464,
"b": 14.1564644682,
"beta": 34.5175170464,
"c": 14.1564646475,
"gamma": 34.5175177993,
"matrix": [
[
13.519064,
-4.200047,
... | SiP3RuO11 | MP metalic material | I | PBE | R-3c | 0.0074 |
Materials Project | [
85499
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.457084,
"alpha": 90,
"b": 5.457084,
"beta": 90,
"c": 6.581524,
"gamma": 90,
"matrix": [
[
5.457084,
0,
0
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[
0,
5.457084,
... | RbFeF4 | MP metalic material | I | PBE | P4/mbm | 0.0075 |
Materials Project | [
420804
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 10.5120505106,
"alpha": 140.6704991645,
"b": 10.5120505106,
"beta": 140.6704991645,
"c": 10.5120505106,
"gamma": 56.8366423787,
"matrix": [
[
-3.537473,
3.537473,
... | CrSi(Ag3O4)2 | MP metalic material | I | PBE | I4_1/amd | 0.0076 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 7.5020951514,
"alpha": 90,
"b": 7.5020951514,
"beta": 90,
"c": 20.067919,
"gamma": 99.6593816848,
"matrix": [
[
4.839315,
-5.732579,
0
],
[
... | Ti17(NO4)6 | MP metalic material | I | PBE | Ama2 | 0.0076 |
Materials Project | [
239236,
50608
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.218736,
"alpha": 90,
"b": 9.839216,
"beta": 90,
"c": 14.892256,
"gamma": 90,
"matrix": [
[
5.218736,
0,
0
],
[
0,
9.839216,
... | BaCu2P2H2O9 | MP metalic material | I | PBE | P2_12_12_1 | 0.0078 |
Materials Project | [
249655
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 15.05853,
"alpha": 88.8547166025,
"b": 5.643272,
"beta": 90,
"c": 9.3601869101,
"gamma": 90,
"matrix": [
[
15.05853,
0,
0
],
[
0,
... | CuSb2(XeF8)2 | MP metalic material | I | PBE | P2_1/c | 0.0078 |
Materials Project | [
406667
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 9.734556,
"alpha": 90,
"b": 9.734556,
"beta": 90,
"c": 7.346866,
"gamma": 90,
"matrix": [
[
9.734556,
0,
0
],
[
0,
9.734556,
... | BaVCu4P4O17 | MP metalic material | I | PBE | P42_12 | 0.0079 |
Materials Project | [
53447,
631697,
183959
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.040012,
"alpha": 90,
"b": 4.040012,
"beta": 90,
"c": 4.040012,
"gamma": 90,
"matrix": [
[
4.040012,
0,
0
],
[
0,
4.040012,
... | EuTe | MP metalic material | I | PBE | Pm-3m | 0.008 |
Materials Project | [
51490
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 9.7343748409,
"alpha": 90,
"b": 9.7343748409,
"beta": 90,
"c": 13.254074,
"gamma": 127.4930683342,
"matrix": [
[
4.305932,
-8.730235,
0
],
[
... | Mg3(PO6)2 | MP metalic material | I | PBE | Cmc2_1 | 0.008 |
Materials Project | [
420488,
380302
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.578626,
"alpha": 90,
"b": 7.2751,
"beta": 90,
"c": 7.981954,
"gamma": 90,
"matrix": [
[
4.578626,
0,
0
],
[
0,
7.2751,
... | CeSbIr | MP metalic material | I | PBE | Pnma | 0.008 |
Materials Project | [
76980
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.9959996437,
"alpha": 60.3657565305,
"b": 5.9969990256,
"beta": 60.3833037729,
"c": 5.928430092,
"gamma": 59.2482065006,
"matrix": [
[
5.212039,
0.055802,
2... | Mg2VO4 | MP metalic material | I | PBE | Fd-3m | 0.0081 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.4187323406,
"alpha": 61.8608938833,
"b": 8.4187323406,
"beta": 61.8608938833,
"c": 8.4187324091,
"gamma": 61.8609023072,
"matrix": [
[
7.22152,
-4.327205,
... | TiFe2Ni3(PO4)6 | MP metalic material | I | PBE | R3 | 0.0082 |
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