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{
"id": "mp-1233289",
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"structure_string": "Mg1 Nb2 Te4 Cl10 O1\n1.0\n7.152375 -0.136488 0.242946\n2.304825 8.643862 1.340789\n-0.460711 -0.108482 9.663693\nMg Nb Te Cl O\n1 2 4 10 1\ndirect\n0.399356 0.696360 0.337946 Mg\n0.541681 0.616317 0.649466 Nb\n0.491711 0.338286 0.379318 Nb\n0.104556 0.966228 0.183532 Te\n0.060847 0.216385 0.962080 Te\n0.909982 0.819141 0.021654 Te\n0.814970 0.085319 0.830833 Te\n0.451515 0.195201 0.194416 Cl\n0.405687 0.468474 0.814433 Cl\n0.803198 0.197834 0.440762 Cl\n0.172483 0.529197 0.298623 Cl\n0.606461 0.521196 0.195324 Cl\n0.334989 0.205067 0.538497 Cl\n0.863247 0.472592 0.702478 Cl\n0.655619 0.781973 0.445935 Cl\n0.220466 0.778070 0.551444 Cl\n0.559010 0.810374 0.791885 Cl\n0.511630 0.494845 0.497086 O\n",
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{
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"structure_string": "Li4 V3 Cr3 Sb2 O16\n1.0\n2.995045 5.197200 0.000000\n-2.995045 5.197200 0.000000\n0.000000 0.094605 9.696727\nLi V Cr Sb O\n4 3 3 2 16\ndirect\n0.332843 0.332843 0.903493 Li\n0.999412 0.999412 0.990418 Li\n0.999307 0.999307 0.490693 Li\n0.666933 0.666933 0.400313 Li\n0.170128 0.170128 0.216575 V\n0.342877 0.824034 0.715271 V\n0.824034 0.342877 0.715271 V\n0.169694 0.658979 0.213605 Cr\n0.658979 0.169694 0.213605 Cr\n0.830394 0.830394 0.713381 Cr\n0.333115 0.333115 0.487725 Sb\n0.666803 0.666803 0.989176 Sb\n0.163624 0.665359 0.593819 O\n0.480794 0.480794 0.342121 O\n0.332562 0.332562 0.109026 O\n0.999160 0.999160 0.304251 O\n0.000185 0.000185 0.803810 O\n0.665359 0.163624 0.593819 O\n0.037531 0.483419 0.345297 O\n0.483419 0.037531 0.345297 O\n0.833847 0.833847 0.096094 O\n0.165373 0.165373 0.591693 O\n0.525478 0.962251 0.845105 O\n0.962251 0.525478 0.845105 O\n0.667821 0.667821 0.607099 O\n0.330613 0.833510 0.094337 O\n0.518211 0.518211 0.848310 O\n0.833510 0.330613 0.094337 O\n",
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"formula_full": "Li4 V3 Cr3 Sb2 O16",
"formula_reduced": "Li4V3Cr3(SbO8)2",
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"spacegroup": 8
},
{
"id": "mp-1207846",
"created_at": "2022-09-04T14:43:03.193628Z",
"structure_string": "Y4 Pd2 O8\n1.0\n6.817392 0.000000 0.000000\n0.000000 6.817392 0.000000\n-3.408696 -3.408696 4.753390\nY Pd O\n4 2 8\ndirect\n0.625000 0.875000 0.250000 Y\n0.625000 0.375000 0.250000 Y\n0.625000 0.375000 0.750000 Y\n0.125000 0.375000 0.750000 Y\n0.000000 0.000000 0.000000 Pd\n0.250000 0.750000 0.500000 Pd\n0.409878 0.134363 0.268802 O\n0.858924 0.134439 0.268802 O\n0.384439 0.159878 0.768802 O\n0.840122 0.615637 0.231198 O\n0.384363 0.608924 0.768802 O\n0.391076 0.615561 0.231198 O\n0.865561 0.590122 0.731198 O\n0.865637 0.141076 0.731198 O\n",
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{
"id": "mp-756157",
"created_at": "2022-09-04T14:42:56.915774Z",
"structure_string": "Li2 Fe3 Co1 O8\n1.0\n5.044495 -2.977257 0.000000\n5.044495 2.977257 0.000000\n3.287321 0.000000 4.848145\nLi Fe Co O\n2 3 1 8\ndirect\n0.874810 0.874810 0.874810 Li\n0.125190 0.125190 0.125190 Li\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Co\n0.737883 0.737883 0.737883 O\n0.729285 0.729285 0.289466 O\n0.729285 0.289466 0.729285 O\n0.289466 0.729285 0.729285 O\n0.710534 0.270715 0.270715 O\n0.270715 0.710534 0.270715 O\n0.270715 0.270715 0.710534 O\n0.262117 0.262117 0.262117 O\n",
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],
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"density_atomic": 0.09613652474578131,
"volume": 145.6262334947192,
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"formula_full": "Li2 Fe3 Co1 O8",
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"energy": -98.89243444,
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"updated_at": "2021-11-28T01:36:00.934000Z",
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{
"id": "mp-1199713",
"created_at": "2022-09-04T14:42:57.384579Z",
"structure_string": "K8 Np6 H16 Cl14 O20\n1.0\n8.965653 0.000000 0.000000\n3.319139 11.881934 0.000000\n4.282399 4.062100 10.998766\nK Np H Cl O\n8 6 16 14 20\ndirect\n0.951067 0.215494 0.871081 K\n0.048933 0.784506 0.128919 K\n0.451689 0.717039 0.860343 K\n0.548311 0.282961 0.139657 K\n0.359914 0.396897 0.825445 K\n0.640086 0.603103 0.174555 K\n0.891587 0.938180 0.741095 K\n0.108413 0.061820 0.258905 K\n0.596341 0.928463 0.169907 Np\n0.403659 0.071537 0.830093 Np\n0.730203 0.753781 0.506270 Np\n0.269797 0.246219 0.493730 Np\n0.902006 0.569114 0.828283 Np\n0.097994 0.430886 0.171717 Np\n0.331783 0.750682 0.323442 H\n0.668217 0.249318 0.676558 H\n0.183909 0.713989 0.650086 H\n0.816091 0.286011 0.349914 H\n0.518641 0.923582 0.644734 H\n0.481359 0.076418 0.355266 H\n0.842696 0.485966 0.516732 H\n0.157304 0.514034 0.483268 H\n0.392392 0.906200 0.591005 H\n0.607608 0.093800 0.408995 H\n0.048416 0.755817 0.583704 H\n0.951584 0.244183 0.416296 H\n0.862408 0.559385 0.376764 H\n0.137592 0.440615 0.623236 H\n0.451892 0.714414 0.402578 H\n0.548108 0.285586 0.597422 H\n0.126457 0.602898 0.926689 Cl\n0.873543 0.397102 0.073311 Cl\n0.635312 0.100154 0.925279 Cl\n0.364688 0.899846 0.074721 Cl\n0.840769 0.050994 0.139753 Cl\n0.159231 0.949006 0.860247 Cl\n0.663449 0.441589 0.865427 Cl\n0.336551 0.558411 0.134573 Cl\n0.806911 0.969215 0.485094 Cl\n0.193089 0.030785 0.514906 Cl\n0.445938 0.644364 0.594301 Cl\n0.554062 0.355636 0.405699 Cl\n0.071438 0.739233 0.396800 Cl\n0.928562 0.260767 0.603200 Cl\n0.754409 0.675455 0.895643 O\n0.245591 0.324545 0.104357 O\n0.745423 0.818687 0.108742 O\n0.254577 0.181313 0.891258 O\n0.054355 0.460690 0.762696 O\n0.945645 0.539310 0.237304 O\n0.446100 0.037927 0.233190 O\n0.553900 0.962073 0.766810 O\n0.784054 0.676526 0.654143 O\n0.215946 0.323474 0.345857 O\n0.446059 0.746289 0.316839 O\n0.553941 0.253711 0.683161 O\n0.065513 0.734799 0.664300 O\n0.934487 0.265201 0.335700 O\n0.680488 0.827787 0.357160 O\n0.319512 0.172213 0.642840 O\n0.492817 0.868048 0.616847 O\n0.507183 0.131952 0.383153 O\n0.818360 0.566445 0.459216 O\n0.181640 0.433555 0.540784 O\n",
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"formula_full": "K8 Np6 H16 Cl14 O20",
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{
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"structure_string": "Rb1 Cu1 O3\n1.0\n4.046069 0.000000 0.000000\n0.000000 4.046069 0.000000\n0.000000 0.000000 4.046069\nRb Cu O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Li1 Mg6 Mn1 O8\n1.0\n8.502534 -0.000000 0.000000\n0.000000 4.257129 0.000000\n0.000000 0.000000 4.257129\nLi Mg Mn O\n1 6 1 8\ndirect\n0.500000 0.000000 -0.000000 Li\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.261491 -0.000000 0.500000 Mg\n0.738509 0.000000 0.500000 Mg\n0.261491 0.500000 -0.000000 Mg\n0.738509 0.500000 0.000000 Mg\n-0.000000 0.000000 -0.000000 Mn\n0.229322 -0.000000 -0.000000 O\n0.770678 0.000000 0.000000 O\n0.246486 0.500000 0.500000 O\n0.753514 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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{
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{
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"structure_string": "Eu2 Be26\n1.0\n0.000000 5.241549 5.241549\n5.241549 0.000000 5.241549\n5.241550 5.241549 0.000000\nEu Be\n2 26\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.787203 0.563978 0.212797 Be\n0.212797 0.436022 0.787203 Be\n0.563978 0.787203 0.436022 Be\n0.436022 0.212797 0.563978 Be\n0.287203 0.936022 0.712797 Be\n0.712797 0.063978 0.287203 Be\n0.936022 0.287203 0.063978 Be\n0.063978 0.712797 0.936022 Be\n0.212797 0.787203 0.563978 Be\n0.787203 0.212797 0.436022 Be\n0.436022 0.563978 0.787203 Be\n0.563978 0.436022 0.212797 Be\n0.712797 0.287203 0.936022 Be\n0.287203 0.712797 0.063978 Be\n0.063978 0.936022 0.287203 Be\n0.936022 0.063978 0.712797 Be\n0.563978 0.212797 0.787203 Be\n0.436022 0.787203 0.212797 Be\n0.787203 0.436022 0.563978 Be\n0.212797 0.563978 0.436022 Be\n0.936022 0.712797 0.287203 Be\n0.063978 0.287203 0.712797 Be\n0.287203 0.063978 0.936022 Be\n0.712797 0.936022 0.063978 Be\n",
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{
"id": "mp-1245419",
"created_at": "2022-09-04T14:42:51.194738Z",
"structure_string": "Li12 Mn4 N8\n1.0\n7.246076 -0.094469 0.127211\n-3.328908 6.191216 0.000000\n-7.834336 -4.212384 5.672417\nLi Mn N\n12 4 8\ndirect\n0.000000 0.500000 0.385349 Li\n0.000000 0.000000 0.864651 Li\n0.000000 0.500000 0.114651 Li\n0.000000 0.000000 0.135349 Li\n0.521530 0.500000 0.510765 Li\n0.478470 0.500000 0.989235 Li\n0.521530 0.000000 0.260765 Li\n0.478470 0.000000 0.739235 Li\n0.478470 0.978470 0.989235 Li\n0.521530 0.021530 0.510765 Li\n0.478470 0.478470 0.739235 Li\n0.521530 0.521530 0.260765 Li\n0.000000 0.500000 0.641321 Mn\n0.000000 0.000000 0.608679 Mn\n0.000000 0.500000 0.858679 Mn\n0.000000 0.000000 0.391321 Mn\n0.434271 0.717135 0.792073 N\n0.565729 0.282865 0.357803 N\n0.434271 0.217135 0.892197 N\n0.565729 0.782865 0.457927 N\n0.000000 0.282865 0.925062 N\n0.000000 0.717135 0.925062 N\n0.000000 0.782865 0.324938 N\n0.000000 0.217135 0.324938 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Mn",
"N"
],
"chemical_system": "Li-Mn-N",
"density": 2.644526369188278,
"density_atomic": 0.09207879672661487,
"volume": 260.64632524745986,
"volume_molar": 6.540203580070606,
"formula_full": "Li12 Mn4 N8",
"formula_reduced": "Li3MnN2",
"formula_anonymous": "AB2C3",
"energy": -137.34859363,
"energy_per_atom": -5.722858067916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.46059363,
"band_gap": 0.0893999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0011189,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.939000Z",
"spacegroup": 141
},
{
"id": "mp-1221720",
"created_at": "2022-09-04T14:42:51.195521Z",
"structure_string": "Mn1 Al1 Ir2\n1.0\n2.978784 0.000000 0.000000\n0.000000 2.978784 0.000000\n0.000000 0.000000 6.157422\nMn Al Ir\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.243672 Ir\n0.500000 0.500000 0.756328 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Al",
"Ir"
],
"chemical_system": "Al-Ir-Mn",
"density": 14.173838234872289,
"density_atomic": 0.07321213087328218,
"volume": 54.63575437960307,
"volume_molar": 8.225605085068903,
"formula_full": "Mn1 Al1 Ir2",
"formula_reduced": "MnAlIr2",
"formula_anonymous": "ABC2",
"energy": -32.7715602,
"energy_per_atom": -8.19289005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.7715602,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1102233,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.800000Z",
"spacegroup": 123
},
{
"id": "mp-1078182",
"created_at": "2022-09-04T14:42:57.397615Z",
"structure_string": "Nd2 Fe2 Se2 O3\n1.0\n-2.046732 2.046732 9.436333\n2.046732 -2.046732 9.436333\n2.046732 2.046732 -9.436333\nNd Fe Se O\n2 2 2 3\ndirect\n0.312098 0.312098 0.000000 Nd\n0.687902 0.687902 0.000000 Nd\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.900477 0.900477 0.000000 Se\n0.099523 0.099523 0.000000 Se\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Nd",
"Fe",
"Se",
"O"
],
"chemical_system": "Fe-Nd-O-Se",
"density": 6.3650611949214895,
"density_atomic": 0.0569190051077538,
"volume": 158.11941868910097,
"volume_molar": 10.580193291501564,
"formula_full": "Nd2 Fe2 Se2 O3",
"formula_reduced": "Nd2Fe2Se2O3",
"formula_anonymous": "A2B2C2D3",
"energy": -68.89108383,
"energy_per_atom": -7.65456487,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.37408382999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9991614,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.798000Z",
"spacegroup": 139
}
]
}