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{
"id": "jvasp-119690",
"created_at": "2022-09-04T14:38:52.216749Z",
"updated_at": "2022-09-04T14:38:52.216778Z",
"structure_string": "Li8 Cr4 O8\n1.0\n3.481875 0.123466 -0.697767\n1.414856 9.776639 1.572172\n-0.003302 0.015627 5.787218\nLi Cr O\n8 4 8\ndirect\n0.807113 0.740342 0.894422 Li\n0.307127 0.990336 0.644448 Li\n0.807137 0.240341 0.394422 Li\n0.307145 0.490338 0.144446 Li\n0.192856 0.759663 0.605552 Li\n0.692868 0.009660 0.355576 Li\n0.192877 0.259665 0.105554 Li\n0.692890 0.509660 0.855580 Li\n0.500021 0.250002 0.749995 Cr\n-0.000024 0.000001 0.000002 Cr\n0.500008 0.750000 0.249990 Cr\n0.000000 0.499998 0.500012 Cr\n0.732507 0.666012 0.597517 O\n0.232521 0.916009 0.347527 O\n0.732524 0.166013 0.097522 O\n0.232540 0.416014 0.847527 O\n0.267462 0.833988 0.902476 O\n0.767483 0.083987 0.652480 O\n0.267483 0.333992 0.402472 O\n0.767492 0.583991 0.152481 O\n",
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{
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"structure_string": "Li8 Cr4 O8\n1.0\n5.468772 0.166204 0.000019\n1.464047 6.344712 0.000015\n-0.000020 -0.000009 5.684857\nLi Cr O\n8 4 8\ndirect\n0.634730 0.326527 0.499998 Li\n0.634731 0.826526 0.750000 Li\n0.634730 0.326527 -0.000003 Li\n0.634731 0.826526 0.250000 Li\n0.365271 0.673472 0.499997 Li\n0.365270 0.173473 0.750000 Li\n0.365271 0.673472 -0.000003 Li\n0.365270 0.173473 0.250000 Li\n0.000000 -0.000000 -0.000029 Cr\n0.000000 0.500000 0.750031 Cr\n0.000000 -0.000000 0.499971 Cr\n0.000000 0.500000 0.250030 Cr\n0.263506 0.400447 0.500023 O\n0.263508 0.900447 0.749978 O\n0.263506 0.400448 0.000023 O\n0.263508 0.900447 0.249978 O\n0.736495 0.599551 0.500023 O\n0.736492 0.099552 0.749979 O\n0.736495 0.599551 0.000023 O\n0.736492 0.099552 0.249979 O\n",
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"formula_full": "Li8 Cr4 O8",
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{
"id": "jvasp-61695",
"created_at": "2022-09-04T14:35:44.993682Z",
"updated_at": "2022-09-04T14:35:44.993704Z",
"structure_string": "Li6 Ga2 B4 O12\n1.0\n4.961387 0.008377 0.006858\n0.022716 6.196920 -0.210078\n0.076079 2.283471 7.567800\nLi Ga B O\n6 2 4 12\ndirect\n0.676635 0.400645 0.425928 Li\n0.323367 0.599356 0.574072 Li\n0.174776 0.468089 0.239866 Li\n0.825225 0.531912 0.760134 Li\n0.833075 0.241486 0.109304 Li\n0.166927 0.758514 0.890695 Li\n0.648242 0.049524 0.768301 Ga\n0.351760 0.950476 0.231699 Ga\n0.660453 0.672828 0.071702 B\n0.339549 0.327172 0.928298 B\n0.162782 0.174984 0.587734 B\n0.837220 0.825017 0.412266 B\n0.289301 0.013671 0.720836 O\n0.780377 0.781791 0.910024 O\n0.219624 0.218210 0.089976 O\n0.880123 0.175966 0.588737 O\n0.119879 0.824034 0.411263 O\n0.301162 0.330085 0.467223 O\n0.698840 0.669915 0.532777 O\n0.794057 0.510640 0.185667 O\n0.205944 0.489360 0.814333 O\n0.389594 0.731384 0.100494 O\n0.610408 0.268617 0.899506 O\n0.710700 -0.013670 0.279164 O\n",
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"formula_full": "Li6 Ga2 B4 O12",
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{
"id": "jvasp-95207",
"created_at": "2022-09-04T14:35:52.927450Z",
"updated_at": "2022-09-04T14:35:52.927466Z",
"structure_string": "Sr2 H12 C8 O14\n1.0\n6.565979 3.185444 -0.944718\n-6.565979 3.185444 0.944718\n0.011571 0.000000 8.426977\nSr H C O\n2 12 8 14\ndirect\n0.986544 0.986544 0.750000 Sr\n0.013455 0.013455 0.250000 Sr\n0.449797 0.538810 0.677895 H\n0.538810 0.449797 0.822105 H\n0.550202 0.461189 0.322105 H\n0.461189 0.550202 0.177895 H\n0.135719 0.412888 0.478920 H\n0.412888 0.135719 0.021080 H\n0.587111 0.864279 0.978920 H\n0.110910 0.492531 0.638212 H\n0.492531 0.110910 0.861789 H\n0.889088 0.507467 0.361789 H\n0.507467 0.889088 0.138212 H\n0.864279 0.587111 0.521081 H\n0.551010 0.013191 0.621455 C\n0.448989 0.986808 0.378545 C\n0.986808 0.448989 0.121455 C\n0.013190 0.551010 0.878545 C\n0.386724 0.033765 0.518469 C\n0.033765 0.386724 0.981532 C\n0.613275 0.966234 0.481532 C\n0.966234 0.613275 0.018468 C\n0.969700 0.378761 0.267915 O\n0.378761 0.969700 0.232085 O\n0.246051 0.072965 0.533740 O\n0.072965 0.246051 0.966260 O\n0.753948 0.927034 0.466260 O\n0.927034 0.753948 0.033740 O\n0.410699 0.410699 0.250000 O\n0.589300 0.589300 0.750000 O\n0.405207 0.156978 0.903380 O\n0.156978 0.405207 0.596620 O\n0.594792 0.843021 0.096620 O\n0.843021 0.594792 0.403380 O\n0.621238 0.030299 0.767915 O\n0.030299 0.621238 0.732085 O\n",
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],
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"density": 2.3897539195171555,
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"formula_anonymous": "AB4C6D7",
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{
"id": "jvasp-35175",
"created_at": "2022-09-04T14:37:58.637618Z",
"updated_at": "2022-09-04T14:37:58.637640Z",
"structure_string": "Mg8 Si4 O16\n1.0\n5.076796 0.006411 0.002084\n-1.745306 5.489846 0.000917\n-1.585459 -0.886856 9.834503\nMg Si O\n8 4 16\ndirect\n0.012685 0.315527 0.888471 Mg\n0.974200 0.986685 0.079496 Mg\n0.992755 0.267170 0.340922 Mg\n0.493461 0.151104 0.483983 Mg\n0.447403 0.851106 0.205850 Mg\n0.994156 0.035054 0.627051 Mg\n0.539486 0.451110 0.762118 Mg\n0.493454 0.651107 0.483985 Mg\n0.611842 0.399859 0.089437 Si\n0.375047 0.902362 0.878534 Si\n0.984200 0.756067 0.354621 Si\n0.002705 0.546158 0.613352 Si\n0.759528 0.939062 0.414295 O\n0.716456 0.978292 0.904451 O\n0.227375 0.363163 0.553678 O\n0.782653 0.479859 0.433860 O\n0.250529 0.838240 0.017703 O\n0.204253 0.822364 0.534112 O\n0.207420 0.602002 0.311545 O\n0.199577 0.028871 0.304767 O\n0.787327 0.273351 0.663206 O\n0.262246 0.112663 0.798747 O\n0.736364 0.463983 0.950268 O\n0.240799 0.625615 0.775851 O\n0.779483 0.700222 0.656426 O\n0.724651 0.189559 0.169226 O\n0.746101 0.676609 0.192121 O\n0.270440 0.323931 0.063521 O\n",
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"formula_full": "Mg8 Si4 O16",
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{
"id": "jvasp-22723",
"created_at": "2022-09-04T14:36:17.257429Z",
"updated_at": "2022-09-04T14:36:17.257448Z",
"structure_string": "Mg2 Mo2 N4\n1.0\n2.924563 0.000000 0.000000\n-1.462282 2.532746 0.000000\n-0.000000 0.000000 10.578468\nMg Mo N\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.666666 0.333332 0.250000 Mo\n0.333336 0.666671 0.750000 Mo\n0.333334 0.666667 0.127311 N\n0.333334 0.666667 0.372689 N\n0.666668 0.333336 0.627311 N\n0.666668 0.333336 0.872689 N\n",
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"volume": 78.35656624671117,
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"formula_full": "Mg2 Mo2 N4",
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{
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"created_at": "2022-09-04T14:38:10.031641Z",
"updated_at": "2022-09-04T14:38:10.031662Z",
"structure_string": "V2 O2 F2\n1.0\n-3.390771 -0.000008 -0.000001\n-1.695380 2.936568 0.000059\n0.000008 1.957621 -5.902256\nV O F\n2 2 2\ndirect\n0.760110 0.479779 0.280283 V\n0.239890 0.520220 0.719719 V\n0.875089 0.249824 0.625279 O\n0.124911 0.750175 0.374722 O\n0.627146 0.745706 0.881475 F\n0.372853 0.254293 0.118526 F\n",
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"elements": [
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"formula_full": "V2 O2 F2",
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},
{
"id": "jvasp-90795",
"created_at": "2022-09-04T14:35:48.533170Z",
"updated_at": "2022-09-04T14:35:48.533195Z",
"structure_string": "C6 N2\n1.0\n0.000000 0.000000 -6.605555\n-1.850587 -3.205310 -0.000000\n-1.850587 3.205310 0.000000\nC N\n6 2\ndirect\n0.750001 0.233522 0.000000 C\n0.750001 0.766480 0.766480 C\n0.750001 0.000000 0.233522 C\n0.250000 0.766479 0.000001 C\n0.250000 0.233522 0.233522 C\n0.250000 0.000001 0.766479 C\n0.500000 0.000000 0.000000 N\n0.000000 0.000000 0.000000 N\n",
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{
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"created_at": "2022-09-04T14:37:16.346309Z",
"updated_at": "2022-09-04T14:37:16.346336Z",
"structure_string": "Mn4 Zn6 O14\n1.0\n5.143257 0.000000 -0.000000\n0.000000 4.913722 -1.325397\n-0.000000 -0.117784 9.334493\nMn Zn O\n4 6 14\ndirect\n0.752170 0.351290 0.204095 Mn\n0.252170 0.648710 0.795905 Mn\n0.252170 0.852803 0.204094 Mn\n0.752170 0.147197 0.795905 Mn\n0.709313 0.750729 -0.000000 Zn\n0.209313 0.249270 -0.000000 Zn\n0.805825 0.563853 0.605226 Zn\n0.305825 0.436147 0.394773 Zn\n0.805825 0.958626 0.394773 Zn\n0.305825 0.041374 0.605226 Zn\n0.316103 0.633020 -0.000000 O\n0.816104 0.366980 -0.000000 O\n0.437028 0.144444 0.153404 O\n0.937029 0.855557 0.846595 O\n0.058678 0.565636 0.260946 O\n0.558678 0.434365 0.739054 O\n0.193594 0.061521 0.403463 O\n0.058678 0.304689 0.739054 O\n0.693594 0.341944 0.403463 O\n0.193594 0.658056 0.596536 O\n0.937029 0.008961 0.153404 O\n0.693594 0.938479 0.596536 O\n0.558678 0.695311 0.260945 O\n0.437028 0.991040 0.846595 O\n",
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{
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"created_at": "2022-09-04T14:38:33.513669Z",
"updated_at": "2022-09-04T14:38:33.513697Z",
"structure_string": "Tm1 Co12 B6\n1.0\n5.754841 0.003055 -1.444598\n-1.852749 5.448442 -1.444598\n0.002186 0.003055 5.933384\nTm Co B\n1 12 6\ndirect\n0.000000 0.000000 0.000000 Tm\n0.185941 0.453675 0.453675 Co\n0.453676 0.453675 0.185940 Co\n0.453676 0.185940 0.453675 Co\n0.546324 0.546323 0.814058 Co\n0.546324 0.814058 0.546323 Co\n0.814059 0.546323 0.546323 Co\n0.132070 0.499999 0.867929 Co\n0.500000 0.867930 0.132069 Co\n0.867930 0.499999 0.132069 Co\n0.500000 0.132068 0.867929 Co\n0.132069 0.867930 0.499999 Co\n0.867930 0.132068 0.499999 Co\n0.233074 0.233074 0.679846 B\n0.766925 0.320152 0.766924 B\n0.766925 0.766924 0.320152 B\n0.320153 0.766924 0.766924 B\n0.233074 0.679846 0.233074 B\n0.679847 0.233074 0.233074 B\n",
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],
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"density": 8.395238968761516,
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"volume": 186.1251192137853,
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"formula_full": "Tm1 Co12 B6",
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{
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"created_at": "2022-09-04T14:36:39.961372Z",
"updated_at": "2022-09-04T14:36:39.961381Z",
"structure_string": "Li4 Mn2 Cr4 O12\n1.0\n4.983046 0.024352 -0.000000\n-2.483107 4.320361 0.000000\n0.000000 0.000000 9.982974\nLi Mn Cr O\n4 2 4 12\ndirect\n0.146800 0.646800 0.750000 Li\n0.353199 0.853199 0.250000 Li\n0.646801 0.146800 0.750000 Li\n0.853200 0.353199 0.250000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.163225 0.836775 0.500000 Cr\n0.336775 0.663225 0.000000 Cr\n0.663225 0.336775 0.000000 Cr\n0.836775 0.163225 0.500000 Cr\n0.504818 0.171141 0.393300 O\n0.823200 0.823199 0.398220 O\n0.328859 0.995182 0.893300 O\n0.676800 0.676800 0.898220 O\n0.323200 0.323199 0.101780 O\n0.004818 0.671141 0.106700 O\n0.495182 0.828859 0.606699 O\n0.171141 0.504818 0.393300 O\n0.995182 0.328859 0.893300 O\n0.828859 0.495181 0.606699 O\n0.176800 0.176800 0.601779 O\n0.671141 0.004818 0.106700 O\n",
"nsites": 22,
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"formula_full": "Li4 Mn2 Cr4 O12",
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{
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"created_at": "2022-09-04T14:37:57.510169Z",
"updated_at": "2022-09-04T14:37:57.510189Z",
"structure_string": "Al8 Si4 O16 F8\n1.0\n4.691499 0.000000 0.000000\n-0.000000 8.467216 0.000000\n0.000000 0.000000 8.878159\nAl Si O F\n8 4 16 8\ndirect\n0.096826 0.916951 0.130336 Al\n0.596827 0.083050 0.369665 Al\n0.903174 0.416951 0.869665 Al\n0.403174 0.583050 0.630336 Al\n0.596827 0.416951 0.369665 Al\n0.096826 0.583050 0.130336 Al\n0.403174 0.916951 0.630336 Al\n0.903174 0.083050 0.869665 Al\n0.897695 0.750000 0.439931 Si\n0.397695 0.250000 0.060069 Si\n0.102305 0.250000 0.560069 Si\n0.602305 0.750000 0.939931 Si\n0.295126 0.750000 0.031366 O\n0.795126 0.250000 0.468634 O\n0.704874 0.250000 0.968634 O\n0.204874 0.750000 0.531366 O\n0.789195 0.908063 0.989255 O\n0.289195 0.091938 0.510745 O\n0.210805 0.408063 0.010745 O\n0.710805 0.591938 0.489255 O\n0.289195 0.408063 0.510745 O\n0.041978 0.250000 0.744594 O\n0.958022 0.750000 0.255407 O\n0.210805 0.091938 0.010745 O\n0.710805 0.908063 0.489255 O\n0.789195 0.591938 0.989255 O\n0.458022 0.250000 0.244594 O\n0.541978 0.750000 0.755407 O\n0.096035 0.557673 0.752158 F\n0.096035 0.942328 0.752158 F\n0.596035 0.057672 0.747842 F\n0.596035 0.442328 0.747842 F\n0.403965 0.557673 0.252158 F\n0.903965 0.057672 0.247842 F\n0.403965 0.942328 0.252158 F\n0.903965 0.442328 0.247842 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-F-O-Si",
"density": 3.46619641274526,
"density_atomic": 0.10207686306991243,
"volume": 352.67541455837653,
"volume_molar": 5.899613858505268,
"formula_full": "Al8 Si4 O16 F8",
"formula_reduced": "Al2Si(O2F)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 1.710690973888889,
"spacegroup": 62
}
]
}