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 | [
42745
] | {
"@class": "Structure",
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"lattice": {
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"matrix": [
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4.724557,
-6.375669,
0
],
[
... | KOsN(Cl2O)2 | MP metalic material | I | PBE | Cmc2_1 | 0.001 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.5071573167,
"alpha": 83.7174405512,
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"c": 5.569552463,
"gamma": 141.7867448547,
"matrix": [
[
8.038507,
2.784624,
... | Mn9CdO10 | MP metalic material | I | PBE | C2/m | 0.001 |
Materials Project | [
15023,
14168
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.016914,
"alpha": 90,
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"c": 12.882924,
"gamma": 90,
"matrix": [
[
6.016914,
0,
0
],
[
0,
7.677819,
... | CuTeO3 | MP metalic material | I | PBE | Pnma | 0.001 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.239809,
"alpha": 107.8117059859,
"b": 9.016227101,
"beta": 90.7599972064,
"c": 11.1168789167,
"gamma": 90.8109554549,
"matrix": [
[
5.239809,
0,
0
],... | Li8MnFe7(BO3)8 | MP metalic material | I | PBE | P1 | 0.001 |
Materials Project | [
245254
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.0565418437,
"alpha": 88.4312058699,
"b": 6.0565418437,
"beta": 88.4312058699,
"c": 15.0694578496,
"gamma": 119.4250823776,
"matrix": [
[
5.22986,
3.054548,
... | Ba3SrIr2O9 | MP metalic material | I | PBE | C2/c | 0.001 |
Materials Project | [
424433
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 7.393973,
"alpha": 108.3220388756,
"b": 9.1523889637,
"beta": 97.2368600664,
"c": 9.2394099476,
"gamma": 105.5348593546,
"matrix": [
[
7.393973,
0,
0
]... | Tb6CoBr10 | MP metalic material | I | PBE | P-1 | 0.0011 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 9.2218763221,
"alpha": 110.2481044536,
"b": 9.2218763221,
"beta": 110.1384982123,
"c": 9.2218763221,
"gamma": 108.0365343762,
"matrix": [
[
-5.273083,
5.280317,
... | CdPbO3 | MP metalic material | I | PBE | Ibca | 0.0011 |
Materials Project | [
27186,
27148
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.6901256623,
"alpha": 70.0330711723,
"b": 5.6901256623,
"beta": 70.0330711723,
"c": 5.6901261504,
"gamma": 70.0330698704,
"matrix": [
[
4.660136,
-3.265067,
... | K2PtO6 | MP metalic material | I | PBE | R-3 | 0.0012 |
Materials Project | [
194844,
419308,
42828
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.582233,
"alpha": 90,
"b": 8.582233,
"beta": 90,
"c": 11.963610000000001,
"gamma": 90,
"matrix": [
[
8.582233,
0,
0
],
[
0,
8.58... | Ba3Si4 | MP metalic material | I | PBE | P4_2/mnm | 0.0012 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 10.7467268153,
"alpha": 90,
"b": 10.7467268153,
"beta": 90,
"c": 10.686076,
"gamma": 91.3018697347,
"matrix": [
[
7.512262,
-7.684924,
0
],
[
... | B3H52C16(NO)12 | MP metalic material | I | PBE | Cmm2 | 0.0013 |
Materials Project | [
409809
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 7.410215,
"alpha": 108.9804792649,
"b": 9.1643339634,
"beta": 97.3855478622,
"c": 9.257130027,
"gamma": 106.1060642355,
"matrix": [
[
7.410215,
0,
0
],... | Gd6CoBr10 | MP metalic material | I | PBE | P-1 | 0.0013 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.0548160851,
"alpha": 87.9779095151,
"b": 6.0548160851,
"beta": 87.9779095151,
"c": 11.9502498559,
"gamma": 124.542515882,
"matrix": [
[
5.359483,
2.817222,
... | Ca2MoN3 | MP metalic material | I | PBE | C2/c | 0.0014 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.5654944895,
"alpha": 88.4552363829,
"b": 5.5654944895,
"beta": 88.4552363829,
"c": 4.6860868587,
"gamma": 65.2396258632,
"matrix": [
[
3.000147,
4.687627,
... | V2O3F | MP metalic material | I | PBE | C2/m | 0.0014 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.930101,
"alpha": 61.1303001661,
"b": 8.028191,
"beta": 90,
"c": 13.710909012,
"gamma": 90,
"matrix": [
[
6.930101,
0,
0
],
[
0,
... | Zn(N3O8)2 | MP metalic material | I | PBE | P2_1/c | 0.0014 |
Materials Project | [
411463,
173375,
28328
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 7.4024296278,
"alpha": 90,
"b": 7.4024296278,
"beta": 90,
"c": 8.834711,
"gamma": 119.9999966738,
"matrix": [
[
3.701215,
-6.410692,
0
],
[
... | BI3 | MP metalic material | I | PBE | P6_3/m | 0.0014 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.6840353799,
"alpha": 146.1322598045,
"b": 6.6840353799,
"beta": 131.940899557,
"c": 6.6840353799,
"gamma": 60.0866387353,
"matrix": [
[
-1.946844,
2.721791,
... | Cu2SnS3 | MP metalic material | I | PBE | Imm2 | 0.0014 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 9.8457150734,
"alpha": 85.6829197028,
"b": 9.8457150734,
"beta": 85.6829197028,
"c": 9.8748414047,
"gamma": 85.6855836559,
"matrix": [
[
6.694979,
7.219097,
... | Li3Ti2(PO4)3 | MP metalic material | I | PBE | C2 | 0.0014 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.0658146329,
"alpha": 85.9500879504,
"b": 8.0658146329,
"beta": 85.9500879504,
"c": 18.986921472,
"gamma": 120.0161305586,
"matrix": [
[
6.985768,
4.031924,
... | Ga2(Hg4Te5)3 | MP metalic material | I | PBE | Cm | 0.0015 |
Materials Project | [
60059,
20658,
166103,
34448,
20657
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.970866,
"alpha": 77.6120910987,
"b": 6.0571710023,
"beta": 82.3612166716,
"c": 10.8374268198,
"gamma": 72.9827824051,
"matrix": [
[
5.970866,
0,
0
],... | CuH10SO9 | MP metalic material | I | PBE | P-1 | 0.0015 |
Materials Project | [
609923,
107918,
609930,
23245
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 9.16923,
"alpha": 90,
"b": 9.16923,
"beta": 90,
"c": 12.90798,
"gamma": 90,
"matrix": [
[
9.16923,
0,
0
],
[
0,
9.16923,
... | Cd3As2 | MP metalic material | I | PBE | P4_2/nmc | 0.0015 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 7.2359367289,
"alpha": 77.137011079,
"b": 6.0735295036,
"beta": 54.9142678904,
"c": 5.5113188796,
"gamma": 47.9487210306,
"matrix": [
[
0,
4.787779,
5.425491... | CuPO4 | MP metalic material | I | PBE | Fdd2 | 0.0016 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 7.420633,
"alpha": 89.981724869,
"b": 6.515768,
"beta": 90,
"c": 7.4052893767,
"gamma": 90,
"matrix": [
[
7.420633,
0,
0
],
[
0,
... | LiTi2Ni(PO5)2 | MP metalic material | I | PBE | P2_1/c | 0.0016 |
Materials Project | [
416176
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 7.4705756113,
"alpha": 122.3431779447,
"b": 7.4705756113,
"beta": 105.6588082314,
"c": 7.4705756113,
"gamma": 101.2507142891,
"matrix": [
[
-3.602223,
4.513649,
... | RbPS3 | MP metalic material | I | PBE | Immm | 0.0016 |
Materials Project | [
47117
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.077134,
"alpha": 68.5408249384,
"b": 5.623929,
"beta": 90,
"c": 6.3096065498,
"gamma": 90,
"matrix": [
[
8.077134,
0,
0
],
[
0,
... | BaMnOF5 | MP metalic material | I | PBE | P2_1/m | 0.0017 |
Materials Project | [
61336
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.461046,
"alpha": 90,
"b": 6.875774,
"beta": 90,
"c": 16.779957,
"gamma": 90,
"matrix": [
[
4.461046,
0,
0
],
[
0,
6.875774,
... | Ca3(InAs2)2 | MP metalic material | I | PBE | Pnnm | 0.0017 |
Materials Project | [
188528
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 3.7836336338,
"alpha": 60,
"b": 3.7836336338,
"beta": 60,
"c": 3.7836336338,
"gamma": 60,
"matrix": [
[
0,
2.675433,
2.675433
],
[
2.6754... | NaCuO | MP metalic material | I | PBE | F-43m | 0.0017 |
Materials Project | [
26420,
26421
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.322928,
"alpha": 90,
"b": 10.240036,
"beta": 90,
"c": 16.431021,
"gamma": 90,
"matrix": [
[
4.322928,
0,
0
],
[
0,
10.240036,
... | MnTlI3 | MP metalic material | I | PBE | Pnma | 0.0018 |
Materials Project | [
185597
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.374742,
"alpha": 90,
"b": 6.688309,
"beta": 90,
"c": 7.727605,
"gamma": 90,
"matrix": [
[
6.374742,
0,
0
],
[
0,
6.688309,
... | ZnCu2SnS4 | MP metalic material | I | PBE | Pmn2_1 | 0.0018 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.795738126,
"alpha": 77.3153911164,
"b": 6.795738126,
"beta": 77.3153911164,
"c": 6.1227246895,
"gamma": 26.1517181074,
"matrix": [
[
1.537474,
6.619534,
0
... | Li3Fe2SnO6 | MP metalic material | I | PBE | C2/m | 0.0018 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.2251589593,
"alpha": 62.2709684515,
"b": 8.2251589593,
"beta": 62.2709684515,
"c": 9.4975003833,
"gamma": 66.196367275,
"matrix": [
[
4.491557,
6.890512,
0... | Mn2P3O10 | MP metalic material | I | PBE | C2/c | 0.0019 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.797472,
"alpha": 89.0582830767,
"b": 4.823708,
"beta": 90,
"c": 9.9109716651,
"gamma": 90,
"matrix": [
[
5.797472,
0,
0
],
[
0,
... | VNi3(PO4)4 | MP metalic material | I | PBE | Pm | 0.0019 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 17.484314,
"alpha": 85.8743976067,
"b": 15.293535,
"beta": 90,
"c": 17.3295745199,
"gamma": 90,
"matrix": [
[
17.484314,
0,
0
],
[
0,
... | P4PtBrO10 | MP metalic material | I | PBE | P2_1/c | 0.0019 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.1949495313,
"alpha": 90,
"b": 6.1949495313,
"beta": 90,
"c": 12.130428,
"gamma": 131.0856614922,
"matrix": [
[
2.5647889999999998,
-5.639083,
0
],
... | Ca2SnN2 | MP metalic material | I | PBE | Cmce | 0.002 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.9346648453,
"alpha": 95.9438754335,
"b": 8.9346648453,
"beta": 95.9438754335,
"c": 8.9346648453,
"gamma": 142.4565591648,
"matrix": [
[
-5.981709,
5.981709,
... | KRbO | MP metalic material | I | PBE | I4/mmm | 0.002 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.9513303764,
"alpha": 65.8475727041,
"b": 6.9513303764,
"beta": 65.8475727041,
"c": 5.69257522,
"gamma": 33.5683942257,
"matrix": [
[
2.00732,
6.655198,
0
... | ZnGaCuSe3 | MP metalic material | I | PBE | Cm | 0.002 |
Materials Project | [
80573,
72167,
63009
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.648263,
"alpha": 90,
"b": 7.070631,
"beta": 90,
"c": 12.131526,
"gamma": 90,
"matrix": [
[
5.648263,
0,
0
],
[
0,
7.070631,
... | BaYb2CuO5 | MP metalic material | I | PBE | Pnma | 0.0021 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.1786591466,
"alpha": 60,
"b": 5.1786591466,
"beta": 60,
"c": 5.1786591466,
"gamma": 60,
"matrix": [
[
0,
3.661865,
3.661865
],
[
3.6618... | Yb2HgGe | MP metalic material | I | PBE | Fm-3m | 0.0021 |
Materials Project | [
621273,
418634
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 11.5543665279,
"alpha": 114.7806218343,
"b": 11.5543665279,
"beta": 114.7806218343,
"c": 11.5543657864,
"gamma": 114.7806232213,
"matrix": [
[
6.226801,
-9.732951,
... | Ce4(GeS4)3 | MP metalic material | I | PBE | R3c | 0.0021 |
Materials Project | [
195764
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.8753332754,
"alpha": 64.7841541942,
"b": 6.8753332754,
"beta": 64.7841541942,
"c": 9.3692775389,
"gamma": 33.825233361,
"matrix": [
[
2.000123,
6.577972,
0... | Sr2UCu2S5 | MP metalic material | I | PBE | C2/m | 0.0021 |
Materials Project | [
86252,
262397,
84033
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.3934830001,
"alpha": 89.9994801091,
"b": 8.3934710001,
"beta": 90.0003703754,
"c": 10.7775820002,
"gamma": 90.0001911352,
"matrix": [
[
8.393483,
-0.000014,
... | Sr2MnGe2O7 | MP metalic material | I | PBE | P-42_1m | 0.0022 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 13.164829065,
"alpha": 146.4888609552,
"b": 13.164829065,
"beta": 107.7606237783,
"c": 13.164829065,
"gamma": 82.0204648273,
"matrix": [
[
-3.79528,
7.760324,
... | Si6BiO14 | MP metalic material | I | PBE | Ibam | 0.0022 |
Materials Project | [
167088
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.176821,
"alpha": 88.6729596527,
"b": 8.116385,
"beta": 90,
"c": 13.6478654823,
"gamma": 90,
"matrix": [
[
4.176821,
0,
0
],
[
0,
... | Ce2Br5 | MP metalic material | I | PBE | P2_1/m | 0.0022 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.016967647,
"alpha": 89.4762810995,
"b": 6.016967647,
"beta": 89.4762810995,
"c": 9.8257738855,
"gamma": 59.9244572902,
"matrix": [
[
3.005048,
5.212829,
0
... | Li4Cr3Fe3(TeO8)2 | MP metalic material | I | PBE | Cm | 0.0022 |
Materials Project | [
625
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.455198,
"alpha": 90,
"b": 8.455198,
"beta": 90,
"c": 8.455198,
"gamma": 90,
"matrix": [
[
8.455198,
0,
0
],
[
0,
8.455198,
... | MgMn3(CuO4)2 | MP metalic material | I | PBE | P4_332 | 0.0023 |
Materials Project | [
40379
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 9.593371,
"alpha": 68.0882039666,
"b": 7.678789,
"beta": 90,
"c": 10.4291053745,
"gamma": 90,
"matrix": [
[
9.593371,
0,
0
],
[
0,
... | CsV2P5O16 | MP metalic material | I | PBE | Pc | 0.0023 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.735507,
"alpha": 91.7711199745,
"b": 8.8160904236,
"beta": 90.3708998935,
"c": 10.2220183178,
"gamma": 90.3755929495,
"matrix": [
[
6.735507,
0,
0
],... | Na2LiFePCO7 | MP metalic material | I | PBE | P1 | 0.0024 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.557534669,
"alpha": 60.9139234402,
"b": 8.557534669,
"beta": 60.9139234402,
"c": 8.5575344439,
"gamma": 60.9139188557,
"matrix": [
[
7.376682,
-4.337737,
0... | Fe3Co2Sb(PO4)6 | MP metalic material | I | PBE | R3 | 0.0024 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.5227846798,
"alpha": 90,
"b": 9.9783226758,
"beta": 90,
"c": 10.000995,
"gamma": 94.4790862325,
"matrix": [
[
5.52204,
-0.090691,
0
],
[
... | BaCrF7 | MP metalic material | I | PBE | P2_1/c | 0.0024 |
Materials Project | [
93873
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.2049147871,
"alpha": 62.8885374179,
"b": 8.2049147871,
"beta": 62.8885374179,
"c": 9.7781842935,
"gamma": 26.6160664858,
"matrix": [
[
1.888658,
7.984585,
... | Gd4Ti(SeO)4 | MP metalic material | I | PBE | C2/m | 0.0024 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.153419,
"alpha": 90,
"b": 6.045541,
"beta": 90,
"c": 16.835515,
"gamma": 90,
"matrix": [
[
4.153419,
0,
0
],
[
0,
6.045541,
... | Ga3Te3As | MP metalic material | I | PBE | Pmn2_1 | 0.0024 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 19.2172933362,
"alpha": 17.2944256953,
"b": 19.2172933362,
"beta": 17.2944256953,
"c": 19.2172936647,
"gamma": 17.2944259285,
"matrix": [
[
18.998847,
-2.889321,
... | Al2CoO4 | MP metalic material | I | PBE | R3m | 0.0024 |
Materials Project | [
29013
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.1404550653,
"alpha": 90,
"b": 4.1404550653,
"beta": 90,
"c": 7.2123,
"gamma": 119.9999850653,
"matrix": [
[
2.070228,
-3.585739,
0
],
[
... | PuF3 | MP metalic material | I | PBE | P6_3/mmc | 0.0025 |
Materials Project | [
69329,
79431
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 3.458938,
"alpha": 90,
"b": 10.818128,
"beta": 90,
"c": 12.434458,
"gamma": 90,
"matrix": [
[
3.458938,
0,
0
],
[
0,
10.818128,
... | Tm2Cu2O5 | MP metalic material | I | PBE | Pna2_1 | 0.0025 |
Materials Project | [
4311,
155730
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 10.590621,
"alpha": 90,
"b": 10.590621,
"beta": 90,
"c": 10.590621,
"gamma": 90,
"matrix": [
[
10.590621,
0,
0
],
[
0,
10.590621,... | Cd2S3(NO6)2 | MP metalic material | I | PBE | P2_13 | 0.0025 |
Materials Project | [
84289
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 7.416333,
"alpha": 79.0555026626,
"b": 8.5814839775,
"beta": 75.6722865042,
"c": 11.1776814753,
"gamma": 70.5343147337,
"matrix": [
[
7.416333,
0,
0
],... | KTbF5 | MP metalic material | I | PBE | P-1 | 0.0026 |
Materials Project | [
109608
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 14.455208,
"alpha": 57.9340703908,
"b": 6.465433,
"beta": 90,
"c": 11.423676671,
"gamma": 90,
"matrix": [
[
14.455208,
0,
0
],
[
0,
... | UC3NO8 | MP metalic material | I | PBE | P2_1/c | 0.0026 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 9.7199898432,
"alpha": 70.61395375,
"b": 9.7199898432,
"beta": 70.61395375,
"c": 9.6764375842,
"gamma": 109.6000181564,
"matrix": [
[
7.942641,
5.602915,
0
... | Na22In5O15 | MP metalic material | I | PBE | Cm | 0.0026 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.8217716178,
"alpha": 58.7606736415,
"b": 8.8217716178,
"beta": 58.7606736415,
"c": 8.8217711597,
"gamma": 58.760674698,
"matrix": [
[
7.687135,
-4.328003,
... | VNi3Sb2(PO4)6 | MP metalic material | I | PBE | R3 | 0.0027 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.8722307164,
"alpha": 56.0189744042,
"b": 8.8722307164,
"beta": 56.0189744042,
"c": 8.8722304385,
"gamma": 56.0189730579,
"matrix": [
[
7.833025,
-4.166557,
... | MgCr3(SO4)6 | MP metalic material | I | PBE | R3 | 0.0027 |
Materials Project | [
93116
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 12.1622148195,
"alpha": 109.4712206345,
"b": 12.1622148195,
"beta": 109.4712206345,
"c": 12.1622148195,
"gamma": 109.4712206345,
"matrix": [
[
-7.021858,
7.021858,
... | Zn4As3NO13 | MP metalic material | I | PBE | I2_13 | 0.0027 |
Materials Project | [
107098
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 7.9254550361,
"alpha": 60,
"b": 7.9254550361,
"beta": 60,
"c": 7.9254550361,
"gamma": 60,
"matrix": [
[
0,
5.604143,
5.604143
],
[
5.6041... | Ta6Fe16Si7 | MP metalic material | I | PBE | Fm-3m | 0.0027 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.2969121128,
"alpha": 104.617377453,
"b": 13.1212214227,
"beta": 74.7447523428,
"c": 6.6266250209,
"gamma": 90.7177852948,
"matrix": [
[
-1.656731,
2.876151,
... | MnZn4O5 | MP metalic material | I | PBE | P1 | 0.0028 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 7.4744626386,
"alpha": 90,
"b": 7.4744626386,
"beta": 90,
"c": 18.244617,
"gamma": 100.6437344238,
"matrix": [
[
4.772251,
-5.75267,
0
],
[
... | LiNi(PO3)4 | MP metalic material | I | PBE | C222_1 | 0.0028 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 10.0312197239,
"alpha": 90,
"b": 6.439156,
"beta": 88.7385056875,
"c": 5.445885921,
"gamma": 90,
"matrix": [
[
10.030647,
0,
-0.107191
],
[
... | KFePCO7 | MP metalic material | I | PBE | P2_1 | 0.0028 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.488945,
"alpha": 90,
"b": 4.488945,
"beta": 90,
"c": 8.53103,
"gamma": 90,
"matrix": [
[
4.488945,
0,
0
],
[
0,
4.488945,
... | KMg6BO8 | MP metalic material | I | PBE | P4/mmm | 0.0029 |
Materials Project | [
237752,
250912
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.5243392114,
"alpha": 109.4712206345,
"b": 6.5243392114,
"beta": 109.4712206345,
"c": 6.5243392114,
"gamma": 109.4712206345,
"matrix": [
[
-3.766829,
3.766829,
... | CaMn3V4O12 | MP metalic material | I | PBE | Im-3 | 0.0029 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 11.3442062543,
"alpha": 63.0499318028,
"b": 11.3442062543,
"beta": 63.0499318028,
"c": 12.4306460739,
"gamma": 90.0468205191,
"matrix": [
[
8.024842,
8.018287,
... | GaGeS4 | MP metalic material | I | PBE | Cc | 0.0029 |
Materials Project | [
652193,
40825,
652195
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.291624,
"alpha": 90,
"b": 12.047875,
"beta": 90,
"c": 14.752305,
"gamma": 90,
"matrix": [
[
4.291624,
0,
0
],
[
0,
12.047875,
... | Yb3Se4 | MP metalic material | I | PBE | Pnma | 0.0029 |
Materials Project | [
61148
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 7.0366891193,
"alpha": 90,
"b": 7.0366891193,
"beta": 90,
"c": 15.786864,
"gamma": 151.0956360926,
"matrix": [
[
1.7561600000000002,
-6.814022,
0
],
... | Ta2NiSe5 | MP metalic material | I | PBE | Cmcm | 0.0029 |
Materials Project | [
95826
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 9.791520565,
"alpha": 90,
"b": 9.791520565,
"beta": 90,
"c": 5.304538,
"gamma": 157.6697244814,
"matrix": [
[
1.896005,
-9.606198,
0
],
[
... | Sr2AuN | MP metalic material | I | PBE | Cmcm | 0.0029 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 9.9240203014,
"alpha": 60.8733303316,
"b": 9.8794303379,
"beta": 60.4146030772,
"c": 9.7084238247,
"gamma": 58.7120665911,
"matrix": [
[
0,
6.896975,
7.13567... | Na4Cr2P(CO4)4 | MP metalic material | I | PBE | Fddd | 0.0029 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 10.369196,
"alpha": 76.1622224169,
"b": 8.2116,
"beta": 90,
"c": 8.3077021559,
"gamma": 90,
"matrix": [
[
10.369196,
0,
0
],
[
0,
... | Li2Ni(PO4)2 | MP metalic material | I | PBE | P2_1 | 0.0029 |
Materials Project | [
25788
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 7.885156,
"alpha": 56.5370927013,
"b": 7.69054,
"beta": 90,
"c": 13.8137670612,
"gamma": 90,
"matrix": [
[
7.885156,
0,
0
],
[
0,
... | I3O8 | MP metalic material | I | PBE | P2_1/c | 0.003 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 10.5512853739,
"alpha": 89.9334225659,
"b": 13.529043988,
"beta": 65.2795717811,
"c": 8.8157566417,
"gamma": 129.9475244004,
"matrix": [
[
10.55020577,
0.06739245,
... | CsRuN2 | MP metalic material | I | PBE | I4_1/amd | 0.003 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.5950633793,
"alpha": 61.5694610681,
"b": 8.5950639999,
"beta": 61.5694646345,
"c": 8.5950635707,
"gamma": 61.5694698245,
"matrix": [
[
8.589241,
-0.259452,
... | MgTaTi(PO4)3 | MP metalic material | I | PBE | R3c | 0.0031 |
Materials Project | [
35581
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 10.2579322578,
"alpha": 90,
"b": 10.2579322578,
"beta": 90,
"c": 6.039642,
"gamma": 120.0000016628,
"matrix": [
[
5.128966,
-8.88363,
0
],
[
... | La3MnFeS7 | MP metalic material | I | PBE | P6_3 | 0.0031 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.8780545307,
"alpha": 60,
"b": 6.8780545307,
"beta": 60,
"c": 6.8780545307,
"gamma": 60,
"matrix": [
[
0,
4.863519,
4.863519
],
[
4.8635... | Cs2KPbF6 | MP metalic material | I | PBE | Fm-3m | 0.0031 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 10.0898303029,
"alpha": 60.5788884009,
"b": 10.0443021531,
"beta": 60.123660243,
"c": 9.9600539238,
"gamma": 59.2974513561,
"matrix": [
[
0,
7.075286,
7.1934... | Na5Mn2P(CO4)4 | MP metalic material | I | PBE | F222 | 0.0032 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.0737805669,
"alpha": 82.0905269996,
"b": 5.0737805669,
"beta": 82.0905269996,
"c": 10.4471780621,
"gamma": 82.7510132349,
"matrix": [
[
3.353724,
3.807333,
... | Li2V2F7 | MP metalic material | I | PBE | C2/c | 0.0033 |
Materials Project | [
109863
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.7235949999999995,
"alpha": 101.0872365076,
"b": 7.154404154,
"beta": 90.1779911098,
"c": 11.2208946647,
"gamma": 108.6612230692,
"matrix": [
[
6.7235949999999995,
... | K4H4PtC6S2(NO6)2 | MP metalic material | I | PBE | P-1 | 0.0034 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.8170713032,
"alpha": 58.2767816096,
"b": 8.8170713032,
"beta": 58.2767816096,
"c": 8.8170710623,
"gamma": 58.2767835065,
"matrix": [
[
7.701237,
-4.293215,
... | Cr3Sb(PO4)6 | MP metalic material | I | PBE | R3 | 0.0034 |
Materials Project | [
96685
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.9242856153,
"alpha": 103.9422260174,
"b": 5.9242856153,
"beta": 103.9422260174,
"c": 5.9242855132,
"gamma": 103.9422171934,
"matrix": [
[
3.649708,
-4.666561,
... | YbAl3(BO3)4 | MP metalic material | I | PBE | R32 | 0.0034 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.34605,
"alpha": 70.7839550317,
"b": 7.895863,
"beta": 90,
"c": 10.4917191235,
"gamma": 90,
"matrix": [
[
8.34605,
0,
0
],
[
0,
... | Rb2FeI4 | MP metalic material | I | PBE | P2_1 | 0.0035 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 7.98972,
"alpha": 88.2259855323,
"b": 8.2825398063,
"beta": 89.4929980393,
"c": 8.3958864634,
"gamma": 89.7103910057,
"matrix": [
[
7.98972,
0,
0
],
... | KH28S4N7O16 | MP metalic material | I | PBE | P1 | 0.0035 |
Materials Project | [
106417,
102236,
419194,
157922
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.583945,
"alpha": 90,
"b": 7.404971,
"beta": 90,
"c": 7.558046,
"gamma": 90,
"matrix": [
[
4.583945,
0,
0
],
[
0,
7.404971,
... | CeNiSn | MP metalic material | I | PBE | Pnma | 0.0035 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.9244230168,
"alpha": 89.6495781021,
"b": 5.9244230168,
"beta": 89.6495781021,
"c": 9.7435853413,
"gamma": 60.1485686142,
"matrix": [
[
2.968861,
5.126856,
... | Li4Co3Ni3(WO8)2 | MP metalic material | I | PBE | Cm | 0.0036 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.412365,
"alpha": 90.0131000416,
"b": 8.4305319991,
"beta": 90.0354683198,
"c": 8.4469648406,
"gamma": 90.0623961401,
"matrix": [
[
8.412365,
0,
0
],
... | Li2TiFe3O8 | MP metalic material | I | PBE | P2_1 | 0.0037 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.9705904572,
"alpha": 60,
"b": 5.9705904572,
"beta": 60,
"c": 5.9705904572,
"gamma": 60,
"matrix": [
[
0,
4.221845,
4.221845
],
[
4.2218... | RbGaO2 | MP metalic material | I | PBE | Fd-3m | 0.0037 |
Materials Project | [
194858
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.739803,
"alpha": 90,
"b": 11.674805,
"beta": 90,
"c": 12.710419,
"gamma": 90,
"matrix": [
[
5.739803,
0,
0
],
[
0,
11.674805,
... | BaNaEu(SiO3)3 | MP metalic material | I | PBE | P2_12_12_1 | 0.0037 |
Materials Project | [
20319,
617074
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 13.8402906619,
"alpha": 17.9943231529,
"b": 13.8402906619,
"beta": 17.9943231529,
"c": 13.8402904714,
"gamma": 17.994320984,
"matrix": [
[
13.670001,
-2.164421,
... | Bi4Se3 | MP metalic material | I | PBE | R-3m | 0.0037 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.2474376995,
"alpha": 60,
"b": 4.2474376995,
"beta": 60,
"c": 4.2474376995,
"gamma": 60,
"matrix": [
[
0,
3.003392,
3.003392
],
[
3.0033... | TiSiRu2 | MP metalic material | I | PBE | Fm-3m | 0.0039 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 9.63518,
"alpha": 86.7965098329,
"b": 6.434938,
"beta": 90,
"c": 10.8442696682,
"gamma": 90,
"matrix": [
[
9.63518,
0,
0
],
[
0,
... | CuBiO4 | MP metalic material | I | PBE | P2_1/c | 0.0039 |
Materials Project | [
638485,
246325
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.376358856,
"alpha": 90,
"b": 6.376358856,
"beta": 90,
"c": 6.626986,
"gamma": 120.0000088812,
"matrix": [
[
3.188179,
-5.522089,
0
],
[
... | TbH3 | MP metalic material | I | PBE | P-3c1 | 0.0039 |
Materials Project | [
88665
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 4.826112,
"alpha": 90,
"b": 8.883313,
"beta": 90,
"c": 9.221327,
"gamma": 90,
"matrix": [
[
4.826112,
0,
0
],
[
0,
8.883313,
... | BeAsO5 | MP metalic material | I | PBE | Pca2_1 | 0.0039 |
Materials Project | [
402643
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 8.6665250367,
"alpha": 65.4442498609,
"b": 8.6665250367,
"beta": 65.4442498609,
"c": 8.9728253342,
"gamma": 29.6213754084,
"matrix": [
[
2.21539,
8.378586,
0... | KAg3Se2 | MP metalic material | I | PBE | C2/m | 0.0039 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 3.3480980672,
"alpha": 90,
"b": 3.3480980672,
"beta": 90,
"c": 31.022728999999998,
"gamma": 120.0000013287,
"matrix": [
[
1.674049,
-2.899538,
0
],
... | Te2W3(SeS)2 | MP metalic material | I | PBE | P3m1 | 0.0039 |
Materials Project | [
51498,
51499
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 5.8039046222,
"alpha": 149.4584567113,
"b": 5.8039046222,
"beta": 133.3495066403,
"c": 5.8039046222,
"gamma": 56.7900953106,
"matrix": [
[
-1.528638,
2.298057,
... | Ag2PdO2 | MP metalic material | I | PBE | Immm | 0.0039 |
Materials Project | [] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 9.9544420901,
"alpha": 78.1581114981,
"b": 8.9611916713,
"beta": 61.7706841504,
"c": 6.5474081597,
"gamma": 40.0712043516,
"matrix": [
[
0,
5.55232,
8.262122... | MgNi2(PO5)2 | MP metalic material | I | PBE | Fddd | 0.0039 |
Materials Project | [
74442
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 7.3786846384,
"alpha": 90,
"b": 7.3786846384,
"beta": 90,
"c": 7.785585,
"gamma": 153.4239758343,
"matrix": [
[
1.695962,
-7.181135,
0
],
[
... | TaAgS3 | MP metalic material | I | PBE | Cmc2_1 | 0.004 |
Materials Project | [
44622,
248080,
82362
] | {
"@class": "Structure",
"@module": "pymatgen.core.structure",
"charge": null,
"lattice": {
"a": 6.2795573483,
"alpha": 90,
"b": 6.2795573483,
"beta": 90,
"c": 9.491398,
"gamma": 119.9999931337,
"matrix": [
[
3.139779,
-5.438256,
0
],
[
... | Mg2Mo3O8 | MP metalic material | I | PBE | P6_3mc | 0.004 |
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