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{
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{
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{
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{
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{
"id": "mp-510545",
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"structure_string": "K8 Be4 H16 S8 O40\n1.0\n11.729690 0.000000 0.000000\n0.000000 7.385229 0.000000\n0.000000 1.055354 11.166569\nK Be H S O\n8 4 16 8 40\ndirect\n0.760135 0.980450 0.909106 K\n0.260135 0.519550 0.090894 K\n0.239865 0.019550 0.090894 K\n0.739865 0.480450 0.909106 K\n0.903997 0.316909 0.607845 K\n0.403997 0.183091 0.392155 K\n0.096003 0.683091 0.392155 K\n0.596003 0.816909 0.607845 K\n0.917633 0.088640 0.236730 Be\n0.417633 0.411360 0.763270 Be\n0.082367 0.911360 0.763270 Be\n0.582367 0.588640 0.236730 Be\n0.520205 0.799727 0.091363 H\n0.020205 0.700273 0.908637 H\n0.479795 0.200273 0.908637 H\n0.979795 0.299727 0.091363 H\n0.588722 0.903874 0.190022 H\n0.088722 0.596126 0.809978 H\n0.411278 0.096126 0.809978 H\n0.911278 0.403874 0.190022 H\n0.768463 0.607791 0.298506 H\n0.268463 0.892209 0.701494 H\n0.814018 0.026216 0.411210 H\n0.731537 0.107791 0.298506 H\n0.685982 0.526216 0.411210 H\n0.185982 0.973784 0.588790 H\n0.314018 0.473784 0.588790 H\n0.231537 0.392209 0.701494 H\n0.946525 0.749793 0.127728 S\n0.446525 0.750207 0.872272 S\n0.053475 0.250207 0.872272 S\n0.553475 0.249793 0.127728 S\n0.884873 0.823367 0.634988 S\n0.384873 0.676633 0.365012 S\n0.115127 0.176633 0.365012 S\n0.615127 0.323367 0.634988 S\n0.399415 0.878852 0.772751 O\n0.571793 0.747648 0.864931 O\n0.928207 0.247648 0.864931 O\n0.428207 0.252352 0.135069 O\n0.907773 0.696473 0.009681 O\n0.407773 0.803527 0.990319 O\n0.092227 0.303527 0.990319 O\n0.592227 0.196473 0.009681 O\n0.899415 0.621148 0.227249 O\n0.071793 0.752352 0.135069 O\n0.100585 0.378852 0.772751 O\n0.600585 0.121148 0.227249 O\n0.897559 0.937342 0.139664 O\n0.397559 0.562658 0.860336 O\n0.102441 0.062658 0.860336 O\n0.602441 0.437342 0.139664 O\n0.950816 0.685882 0.578320 O\n0.450816 0.814118 0.421680 O\n0.049184 0.314118 0.421680 O\n0.549184 0.185882 0.578320 O\n0.811968 0.741565 0.733397 O\n0.311968 0.758435 0.266603 O\n0.188032 0.258435 0.266603 O\n0.688032 0.241565 0.733397 O\n0.813536 0.938059 0.547828 O\n0.313536 0.561941 0.452172 O\n0.186464 0.061941 0.452172 O\n0.686464 0.438059 0.547828 O\n0.967584 0.956483 0.687779 O\n0.467584 0.543517 0.312221 O\n0.032416 0.043517 0.312221 O\n0.532416 0.456483 0.687779 O\n0.810937 0.095941 0.329499 O\n0.310937 0.404059 0.670501 O\n0.189063 0.904059 0.670501 O\n0.689063 0.595941 0.329499 O\n0.918183 0.285585 0.153345 O\n0.581817 0.785585 0.153345 O\n0.081817 0.714415 0.846655 O\n0.418183 0.214415 0.846655 O\n",
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{
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"structure_string": "Tb3 Sn3 Ir3\n1.0\n3.744509 -6.485679 0.000000\n3.744509 6.485679 0.000000\n0.000000 0.000000 3.982197\nTb Sn Ir\n3 3 3\ndirect\n0.592578 0.000000 0.000000 Tb\n0.000000 0.592578 0.000000 Tb\n0.407422 0.407422 0.000000 Tb\n0.257247 0.000000 0.500000 Sn\n0.000000 0.257247 0.500000 Sn\n0.742753 0.742753 0.500000 Sn\n0.333333 0.666667 0.500000 Ir\n0.666667 0.333333 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n",
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{
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{
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{
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{
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{
"id": "mp-1244901",
"created_at": "2022-09-04T14:48:01.309021Z",
"structure_string": "V30 O75\n1.0\n11.772671 0.585004 -0.313479\n0.571286 11.800462 -0.069852\n-0.318637 -0.075173 12.107837\nV O\n30 75\ndirect\n0.719988 0.702066 0.943029 V\n0.904541 0.748391 0.167463 V\n0.961986 0.762333 0.665470 V\n0.465794 0.700987 0.065642 V\n0.834259 0.021005 0.642134 V\n0.366785 0.125459 0.720331 V\n0.399072 0.570170 0.816489 V\n0.480342 0.697230 0.608904 V\n0.850532 0.997807 0.062149 V\n0.353923 0.936681 0.228893 V\n0.534681 0.017964 0.342599 V\n0.199872 0.546370 0.611742 V\n0.762030 0.598035 0.532277 V\n0.080560 0.852161 0.918601 V\n0.198148 0.184367 0.268045 V\n0.032486 0.978480 0.264377 V\n0.102127 0.276596 0.668923 V\n0.879989 0.554105 0.285028 V\n0.987422 0.569691 0.966794 V\n0.588710 0.093848 0.908333 V\n0.885422 0.239003 0.839827 V\n0.551288 0.976098 0.621633 V\n0.444794 0.440452 0.190828 V\n0.240796 0.412989 0.965836 V\n0.906969 0.371380 0.479104 V\n0.343593 0.669747 0.328607 V\n0.621266 0.269372 0.228007 V\n0.357892 0.971459 0.966108 V\n0.655662 0.457732 0.789531 V\n0.870233 0.340378 0.096513 V\n0.086577 0.644924 0.636049 O\n0.711912 0.583046 0.849374 O\n0.214795 0.283578 0.935073 O\n0.229438 0.924576 0.611610 O\n0.012580 0.284239 0.785472 O\n0.356002 0.520623 0.286955 O\n0.117139 0.493970 0.017107 O\n0.387216 0.640683 0.954372 O\n0.807188 0.310250 0.412282 O\n0.321347 0.235198 0.246280 O\n0.426852 0.090947 0.592391 O\n0.149850 0.235225 0.384308 O\n0.688922 0.823990 0.884633 O\n0.503699 0.661760 0.751599 O\n0.323523 0.022761 0.832894 O\n0.208567 0.892670 0.967245 O\n0.765172 0.338854 0.817091 O\n0.338916 0.421607 0.082663 O\n0.208705 0.900053 0.513684 O\n0.472095 0.841667 0.621961 O\n0.639143 0.463405 0.655478 O\n0.280146 0.481153 0.845459 O\n0.393396 0.252823 0.754147 O\n0.411869 0.684377 0.461687 O\n0.581668 0.230709 0.905577 O\n0.730092 0.055542 0.979303 O\n0.992752 0.992121 0.388928 O\n0.705798 0.964982 0.666845 O\n0.212949 0.535467 0.480087 O\n0.475665 0.060491 0.990768 O\n0.995714 0.309713 0.189132 O\n0.094592 0.828767 0.760599 O\n0.436285 0.843550 0.983270 O\n0.059314 0.715871 0.965904 O\n0.616412 0.696511 0.046894 O\n0.855553 0.696098 0.550789 O\n0.812433 0.708642 0.263900 O\n0.896537 0.453363 0.009062 O\n0.752203 0.571602 0.395246 O\n0.180179 0.014291 0.261124 O\n0.883684 0.752476 0.771675 O\n0.005031 0.264584 0.556022 O\n0.984303 0.599515 0.201572 O\n0.812272 0.464860 0.203085 O\n0.931042 0.908168 0.600491 O\n0.384911 0.761854 0.208132 O\n0.516987 0.455173 0.837785 O\n0.204903 0.163501 0.675123 O\n0.527175 0.049926 0.776845 O\n0.569188 0.392585 0.298040 O\n0.621265 0.664262 0.567839 O\n0.162314 0.402728 0.655621 O\n0.212575 0.720733 0.336636 O\n0.921434 0.063570 0.177557 O\n0.846078 0.466804 0.581657 O\n0.316834 0.012426 0.108470 O\n0.965842 0.466300 0.388050 O\n0.979461 0.544573 0.836131 O\n0.901971 0.219088 0.980305 O\n0.809751 0.111106 0.542273 O\n0.017684 0.836912 0.215615 O\n0.522154 0.921175 0.233629 O\n0.504434 0.550532 0.137201 O\n0.862795 0.113643 0.773264 O\n0.092628 0.241579 0.155111 O\n0.515576 0.292542 0.127607 O\n0.383871 0.023999 0.354484 O\n0.593493 0.957990 0.460080 O\n0.858785 0.683874 0.019850 O\n0.746941 0.267421 0.156441 O\n0.600824 0.141291 0.302280 O\n0.963259 0.942679 0.985460 O\n0.800870 0.883590 0.120201 O\n0.046229 0.941395 0.794592 O\n0.336187 0.599899 0.665521 O\n",
"nsites": 105,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 2.701749479941664,
"density_atomic": 0.0626194247331302,
"volume": 1676.7959853908944,
"volume_molar": 9.617048999835113,
"formula_full": "V30 O75",
"formula_reduced": "V2O5",
"formula_anonymous": "A2B5",
"energy": -828.43992026,
"energy_per_atom": -7.88990400247619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -765.36492026,
"band_gap": 0.4653,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.475000Z",
"spacegroup": 1
},
{
"id": "mp-780874",
"created_at": "2022-09-04T14:48:00.721001Z",
"structure_string": "K2 Li4 Mn4 O8\n1.0\n3.260705 0.008351 -0.000051\n0.308460 -5.467046 -0.000010\n0.000201 -0.000012 -12.749260\nK Li Mn O\n2 4 4 8\ndirect\n0.050423 0.342799 0.750013 K\n0.949593 0.657208 0.250009 K\n0.474954 0.148647 0.357498 Li\n0.474966 0.148651 0.142517 Li\n0.525043 0.851363 0.642523 Li\n0.525038 0.851360 0.857507 Li\n0.999648 0.999619 0.999839 Mn\n0.500214 0.499925 0.500084 Mn\n0.000212 0.000062 0.499920 Mn\n0.499943 0.500277 0.000008 Mn\n0.968309 0.289224 0.402395 O\n0.968324 0.289217 0.097630 O\n0.031684 0.710820 0.902395 O\n0.031685 0.710792 0.597623 O\n0.428604 0.836408 0.410678 O\n0.428613 0.836435 0.089350 O\n0.571378 0.163597 0.589337 O\n0.571371 0.163593 0.910676 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Li",
"Mn",
"O"
],
"chemical_system": "K-Li-Mn-O",
"density": 3.31446584646683,
"density_atomic": 0.07918821216536791,
"volume": 227.3065587389546,
"volume_molar": 7.6048449577621815,
"formula_full": "K2 Li4 Mn4 O8",
"formula_reduced": "KLi2Mn2O4",
"formula_anonymous": "AB2C2D4",
"energy": -120.47768244,
"energy_per_atom": -6.69320458,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.30968244,
"band_gap": 0.7206999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.813000Z",
"spacegroup": 11
}
]
}