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{
"id": "mp-1209970",
"created_at": "2022-09-04T14:48:31.405205Z",
"structure_string": "Nd8 Ir2\n1.0\n-5.628043 -5.628043 0.000000\n-5.628043 0.000000 -5.628043\n0.000000 -5.628043 -5.628043\nNd Ir\n8 2\ndirect\n0.611827 0.611827 0.611827 Nd\n0.164519 0.611827 0.611827 Nd\n0.611827 0.164519 0.611827 Nd\n0.585481 0.138173 0.138173 Nd\n0.138173 0.138173 0.138173 Nd\n0.611827 0.611827 0.164519 Nd\n0.138173 0.585481 0.138173 Nd\n0.138173 0.138173 0.585481 Nd\n0.000000 0.000000 0.000000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ir-Nd",
"density": 7.164859576364942,
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"volume": 356.53503835750917,
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"formula_full": "Nd8 Ir2",
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"spacegroup": 227
},
{
"id": "mp-1222039",
"created_at": "2022-09-04T14:48:31.385944Z",
"structure_string": "Mn12 Zn4 C1 N3\n1.0\n3.861173 0.000000 0.000000\n0.000000 3.861173 0.000000\n0.000000 0.000000 15.193347\nMn Zn C N\n12 4 1 3\ndirect\n0.000000 0.000000 0.126660 Mn\n0.000000 0.000000 0.375542 Mn\n0.000000 0.000000 0.624458 Mn\n0.000000 0.000000 0.873340 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.251463 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.748537 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.251463 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.748537 Mn\n0.500000 0.500000 0.124594 Zn\n0.500000 0.500000 0.375289 Zn\n0.500000 0.500000 0.624711 Zn\n0.500000 0.500000 0.875406 Zn\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.251868 N\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.748132 N\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mn",
"Zn",
"C",
"N"
],
"chemical_system": "C-Mn-N-Zn",
"density": 7.147062617164688,
"density_atomic": 0.08829538764755322,
"volume": 226.51239813152603,
"volume_molar": 6.820447727166054,
"formula_full": "Mn12 Zn4 C1 N3",
"formula_reduced": "Mn12Zn4CN3",
"formula_anonymous": "AB3C4D12",
"energy": -153.28154024,
"energy_per_atom": -7.664077012,
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"energy_uncorrected": -152.19854024,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:59.687000Z",
"spacegroup": 123
},
{
"id": "mp-1517639",
"created_at": "2022-09-04T14:48:31.385635Z",
"structure_string": "K1 Eu1 Sb1 W1 O6\n1.0\n0.000000 -4.213053 -4.213053\n4.213053 0.000000 -4.213053\n4.213053 -4.213053 0.000000\nK Eu Sb W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 W\n0.731898 0.268102 0.268102 O\n0.268102 0.731898 0.731898 O\n0.731898 0.268102 0.731898 O\n0.268102 0.731898 0.268102 O\n0.731898 0.731898 0.268102 O\n0.268102 0.268102 0.731898 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Eu",
"Sb",
"W",
"O"
],
"chemical_system": "Eu-K-O-Sb-W",
"density": 6.580107642018153,
"density_atomic": 0.06686198051235732,
"volume": 149.56182756434825,
"volume_molar": 9.00682377915353,
"formula_full": "K1 Eu1 Sb1 W1 O6",
"formula_reduced": "KEuSbWO6",
"formula_anonymous": "ABCDE6",
"energy": -80.56095891,
"energy_per_atom": -8.056095891,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -72.00095891,
"band_gap": 0.6482999999999999,
"is_gap_direct": true,
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"total_magnetization": 7.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.229000Z",
"spacegroup": 216
},
{
"id": "mp-1223439",
"created_at": "2022-09-04T14:48:31.379842Z",
"structure_string": "K2 P2 O6\n1.0\n3.048998 8.131887 0.000000\n-3.048998 8.131887 0.000000\n0.000000 1.006457 4.069396\nK P O\n2 2 6\ndirect\n0.871468 0.871468 0.312700 K\n0.128532 0.128532 0.687300 K\n0.372317 0.372317 0.713731 P\n0.627683 0.627683 0.286269 P\n0.620927 0.193094 0.795503 O\n0.806906 0.379073 0.204497 O\n0.379073 0.806906 0.204497 O\n0.193094 0.620927 0.795503 O\n0.303526 0.303526 0.531971 O\n0.696474 0.696474 0.468029 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "K-O-P",
"density": 1.943171785535104,
"density_atomic": 0.04955546730893554,
"volume": 201.794081320203,
"volume_molar": 12.15232362245149,
"formula_full": "K2 P2 O6",
"formula_reduced": "KPO3",
"formula_anonymous": "ABC3",
"energy": -67.17871758999999,
"energy_per_atom": -6.717871758999999,
"energy_above_hull": null,
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"energy_uncorrected": -63.05671759,
"band_gap": 3.3136,
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"total_magnetization": 0.0007677,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:58.512000Z",
"spacegroup": 12
},
{
"id": "mp-1255447",
"created_at": "2022-09-04T14:48:31.375550Z",
"structure_string": "Zn2 Fe2 Si4 O12\n1.0\n5.251647 0.149203 1.243435\n1.513532 6.635511 0.455802\n0.202607 -0.202579 6.816849\nZn Fe Si O\n2 2 4 12\ndirect\n0.749866 0.235192 0.764859 Zn\n0.249925 0.764816 0.235232 Zn\n0.249978 0.104043 0.895731 Fe\n0.749943 0.895850 0.104136 Fe\n0.220931 0.221283 0.387328 Si\n0.279130 0.612612 0.778818 Si\n0.720985 0.387333 0.221230 Si\n0.779166 0.778749 0.612574 Si\n0.458883 0.334356 0.378038 O\n0.041410 0.622123 0.665515 O\n0.541333 0.665511 0.622118 O\n0.958844 0.378087 0.334322 O\n0.123071 0.147553 0.619207 O\n0.376651 0.380740 0.852759 O\n0.876742 0.852608 0.380705 O\n0.623202 0.619217 0.147422 O\n0.839087 0.208735 0.041708 O\n0.660826 0.958300 0.791185 O\n0.339112 0.041641 0.208821 O\n0.160913 0.791254 0.958294 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Zn",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si-Zn",
"density": 3.873031673253552,
"density_atomic": 0.08530401026522236,
"volume": 234.45556589681001,
"volume_molar": 7.059622098980228,
"formula_full": "Zn2 Fe2 Si4 O12",
"formula_reduced": "ZnFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -152.83744013,
"energy_per_atom": -7.6418720065,
"energy_above_hull": null,
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"energy_uncorrected": -140.08144013,
"band_gap": 3.1041000000000003,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:54.237000Z",
"spacegroup": 15
},
{
"id": "mp-1110849",
"created_at": "2022-09-04T14:48:31.366787Z",
"structure_string": "K2 Pr1 Ag1 F6\n1.0\n0.000000 4.724764 4.724764\n4.724764 0.000000 4.724764\n4.724764 4.724764 0.000000\nK Pr Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Ag\n0.742011 0.257989 0.257989 F\n0.257989 0.257989 0.742011 F\n0.257989 0.742011 0.742011 F\n0.257989 0.742011 0.257989 F\n0.742011 0.257989 0.742011 F\n0.742011 0.742011 0.257989 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Pr",
"Ag",
"F"
],
"chemical_system": "Ag-F-K-Pr",
"density": 3.471208989577904,
"density_atomic": 0.047405599450502496,
"volume": 210.94554474395537,
"volume_molar": 12.703437631429773,
"formula_full": "K2 Pr1 Ag1 F6",
"formula_reduced": "K2PrAgF6",
"formula_anonymous": "ABC2D6",
"energy": -52.13621493,
"energy_per_atom": -5.213621493,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:58.217000Z",
"spacegroup": 225
},
{
"id": "mp-556680",
"created_at": "2022-09-04T14:48:31.361332Z",
"structure_string": "Cd8 S8 O24\n1.0\n12.823710 0.000000 0.000000\n0.000000 5.653769 0.000000\n0.000000 1.553060 8.614411\nCd S O\n8 8 24\ndirect\n0.419654 0.320503 0.884877 Cd\n0.254062 0.867002 0.653559 Cd\n0.919654 0.679497 0.615123 Cd\n0.745938 0.132998 0.346441 Cd\n0.754062 0.132998 0.846441 Cd\n0.580346 0.679497 0.115123 Cd\n0.080346 0.320503 0.384877 Cd\n0.245938 0.867002 0.153559 Cd\n0.325674 0.461486 0.483952 S\n0.174326 0.461486 0.983952 S\n0.825674 0.538514 0.016048 S\n0.674326 0.538514 0.516048 S\n0.978940 0.903200 0.247247 S\n0.521060 0.903200 0.747247 S\n0.021060 0.096800 0.752753 S\n0.478940 0.096800 0.252753 S\n0.091669 0.004592 0.245573 O\n0.240892 0.688118 0.919425 O\n0.576712 0.082236 0.837912 O\n0.759108 0.311882 0.080575 O\n0.259108 0.688118 0.419425 O\n0.656740 0.491873 0.348314 O\n0.978175 0.663608 0.365858 O\n0.745655 0.750631 0.004002 O\n0.343260 0.508127 0.651686 O\n0.908331 0.995408 0.754427 O\n0.021825 0.336392 0.634142 O\n0.754345 0.750631 0.504002 O\n0.408331 0.004592 0.745573 O\n0.156740 0.508127 0.151686 O\n0.843260 0.491873 0.848314 O\n0.245655 0.249369 0.495998 O\n0.740892 0.311882 0.580575 O\n0.076712 0.917764 0.662088 O\n0.923288 0.082236 0.337912 O\n0.591669 0.995408 0.254427 O\n0.521825 0.663608 0.865858 O\n0.254345 0.249369 0.995998 O\n0.478175 0.336392 0.134142 O\n0.423288 0.917764 0.162088 O\n",
"nsites": 40,
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"elements": [
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"S",
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],
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"density": 4.093872104016965,
"density_atomic": 0.06404462019415427,
"volume": 624.5645595014557,
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"formula_full": "Cd8 S8 O24",
"formula_reduced": "CdSO3",
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"energy": -224.81923124,
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"updated_at": "2021-11-28T01:39:59.272000Z",
"spacegroup": 14
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{
"id": "mp-1190950",
"created_at": "2022-09-04T14:48:31.360562Z",
"structure_string": "Sc2 Mn12 P7\n1.0\n4.663217 -8.076929 0.000000\n4.663217 8.076929 0.000000\n0.000000 0.000000 3.429157\nSc Mn P\n2 12 7\ndirect\n0.000000 0.000000 0.000000 Sc\n0.666667 0.333333 0.500000 Sc\n0.387481 0.288919 0.000000 Mn\n0.901438 0.612519 0.000000 Mn\n0.711081 0.098562 0.000000 Mn\n0.609653 0.784102 0.000000 Mn\n0.174450 0.390347 0.000000 Mn\n0.215898 0.825550 0.000000 Mn\n0.767918 0.716765 0.500000 Mn\n0.948847 0.232082 0.500000 Mn\n0.283235 0.051153 0.500000 Mn\n0.434804 0.535393 0.500000 Mn\n0.100589 0.565196 0.500000 Mn\n0.464607 0.899411 0.500000 Mn\n0.623603 0.539607 0.000000 P\n0.916004 0.376397 0.000000 P\n0.460393 0.083996 0.000000 P\n0.752065 0.957892 0.500000 P\n0.205827 0.247935 0.500000 P\n0.042108 0.794173 0.500000 P\n0.333333 0.666667 0.000000 P\n",
"nsites": 21,
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"elements": [
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"Mn",
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],
"chemical_system": "Mn-P-Sc",
"density": 6.209692413009185,
"density_atomic": 0.08129616125738447,
"volume": 258.31477987642967,
"volume_molar": 7.407656975258451,
"formula_full": "Sc2 Mn12 P7",
"formula_reduced": "Sc2Mn12P7",
"formula_anonymous": "A2B7C12",
"energy": -175.62722575,
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"updated_at": "2021-11-28T01:40:01.478000Z",
"spacegroup": 174
},
{
"id": "mp-976885",
"created_at": "2022-09-04T14:48:31.360543Z",
"structure_string": "Li4 Mg2\n1.0\n5.270987 -2.659492 0.000000\n5.270987 2.659492 0.000000\n3.929133 0.000000 4.406599\nLi Mg\n4 2\ndirect\n0.333330 0.000000 0.666670 Li\n0.666670 0.333330 0.000000 Li\n0.000000 0.666670 0.333330 Li\n0.500000 0.500000 0.500000 Li\n0.833293 0.833293 0.833293 Mg\n0.166707 0.166707 0.166707 Mg\n",
"nsites": 6,
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"elements": [
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],
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"density": 1.0265272291723035,
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"volume": 123.54471178983326,
"volume_molar": 12.400060742533457,
"formula_full": "Li4 Mg2",
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"formula_anonymous": "AB2",
"energy": -11.02748656,
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"updated_at": "2021-11-28T01:39:59.603000Z",
"spacegroup": 155
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{
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],
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"formula_full": "Ag2 H72 S16 N22 O36",
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"updated_at": "2021-11-28T01:39:58.583000Z",
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},
{
"id": "mp-1219631",
"created_at": "2022-09-04T14:48:31.357873Z",
"structure_string": "Rb4 Ta4 Ti4 O20\n1.0\n3.841445 0.000000 0.000000\n0.000000 6.546564 0.000000\n0.000000 0.000000 19.326361\nRb Ta Ti O\n4 4 4 20\ndirect\n0.250000 0.796549 0.195859 Rb\n0.250000 0.296549 0.304141 Rb\n0.750000 0.203451 0.804141 Rb\n0.750000 0.703451 0.695859 Rb\n0.250000 0.769214 0.895267 Ta\n0.250000 0.269214 0.604733 Ta\n0.750000 0.230786 0.104733 Ta\n0.750000 0.730786 0.395267 Ta\n0.250000 0.314389 0.966287 Ti\n0.250000 0.814389 0.533713 Ti\n0.750000 0.685611 0.033713 Ti\n0.750000 0.185611 0.466287 Ti\n0.250000 0.064712 0.927729 O\n0.250000 0.564712 0.572271 O\n0.750000 0.935288 0.072271 O\n0.750000 0.435288 0.427729 O\n0.250000 0.464763 0.885236 O\n0.250000 0.964763 0.614764 O\n0.750000 0.535237 0.114764 O\n0.750000 0.035237 0.385236 O\n0.250000 0.237928 0.077092 O\n0.250000 0.737928 0.422908 O\n0.750000 0.762072 0.922908 O\n0.750000 0.262072 0.577092 O\n0.250000 0.650308 0.008831 O\n0.250000 0.150308 0.491169 O\n0.750000 0.349692 0.991169 O\n0.750000 0.849692 0.508831 O\n0.250000 0.827988 0.803620 O\n0.250000 0.327988 0.696380 O\n0.750000 0.172012 0.196380 O\n0.750000 0.672012 0.303620 O\n",
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{
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}
]
}