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{
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"results": [
{
"id": "mp-31953",
"created_at": "2022-09-04T14:42:10.051839Z",
"structure_string": "Li8 Mn4 P8 O28\n1.0\n-6.661415 0.000000 0.000000\n2.699477 8.965985 0.000000\n-0.261135 -4.344374 -9.574882\nLi Mn P O\n8 4 8 28\ndirect\n0.602478 0.512281 0.972534 Li\n0.164815 0.485414 0.036610 Li\n0.044406 0.199265 0.513510 Li\n0.939336 0.827326 0.498974 Li\n0.163747 0.108655 0.135518 Li\n0.351891 0.922699 0.377346 Li\n0.631528 0.078984 0.622165 Li\n0.864258 0.893447 0.880887 Li\n0.358678 0.501672 0.735405 Mn\n0.284368 0.894680 0.782514 Mn\n0.629965 0.490185 0.255349 Mn\n0.722749 0.096317 0.214178 Mn\n0.309579 0.798870 0.056241 P\n0.929730 0.808152 0.199053 P\n0.077132 0.179784 0.793851 P\n0.700553 0.193363 0.942192 P\n0.443325 0.710812 0.531625 P\n0.550908 0.285148 0.462602 P\n0.865471 0.543559 0.697289 P\n0.122336 0.444482 0.300212 P\n0.097179 0.055118 0.848907 O\n0.630232 0.336855 0.038325 O\n0.931073 0.280705 0.903246 O\n0.375037 0.650519 0.961327 O\n0.280448 0.316938 0.818805 O\n0.447320 0.902365 0.195679 O\n0.534847 0.271539 0.310736 O\n0.563118 0.091487 0.802816 O\n0.025862 0.452670 0.687396 O\n0.739297 0.082447 0.007882 O\n0.958044 0.093682 0.646209 O\n0.918096 0.934420 0.142802 O\n0.722581 0.674681 0.171956 O\n0.957742 0.527932 0.302172 O\n0.626180 0.143658 0.463382 O\n0.083287 0.708712 0.096744 O\n0.369467 0.854476 0.535199 O\n0.270501 0.906969 0.988481 O\n0.641017 0.699332 0.457307 O\n0.351077 0.295321 0.534736 O\n0.733202 0.455937 0.542106 O\n0.698193 0.528302 0.798110 O\n0.259725 0.541085 0.452190 O\n0.041091 0.892342 0.348300 O\n0.964154 0.723202 0.718951 O\n0.033755 0.267779 0.289348 O\n0.280681 0.453333 0.191924 O\n0.458388 0.718914 0.681663 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8196442373948916,
"density_atomic": 0.08393504127016586,
"volume": 571.8708095406784,
"volume_molar": 7.174763565810659,
"formula_full": "Li8 Mn4 P8 O28",
"formula_reduced": "Li2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -360.20491568,
"energy_per_atom": -7.504269076666667,
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"energy_uncorrected": -334.29691568,
"band_gap": 3.8564,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.745000Z",
"spacegroup": 1
},
{
"id": "mp-766593",
"created_at": "2022-09-04T14:46:15.525054Z",
"structure_string": "Li12 Ni4 P4 C4 O28\n1.0\n6.329108 0.000000 0.000000\n0.000000 9.411781 0.000000\n0.000000 4.276374 8.755950\nLi Ni P C O\n12 4 4 4 28\ndirect\n0.249964 0.099946 0.316958 Li\n0.250036 0.099946 0.816958 Li\n0.009258 0.278186 0.491440 Li\n0.490742 0.278186 0.991440 Li\n0.751506 0.347606 0.686274 Li\n0.748494 0.347606 0.186274 Li\n0.248494 0.652394 0.313726 Li\n0.251506 0.652394 0.813726 Li\n0.990742 0.721814 0.508560 Li\n0.509258 0.721814 0.008560 Li\n0.750036 0.900054 0.683042 Li\n0.749964 0.900054 0.183042 Li\n0.490581 0.274272 0.487563 Ni\n0.009419 0.274272 0.987563 Ni\n0.509419 0.725728 0.512437 Ni\n0.990581 0.725728 0.012437 Ni\n0.247838 0.409086 0.684928 P\n0.252162 0.409086 0.184928 P\n0.752162 0.590914 0.315072 P\n0.747838 0.590914 0.815072 P\n0.740220 0.038853 0.378451 C\n0.759780 0.038853 0.878451 C\n0.259780 0.961147 0.621549 C\n0.240220 0.961147 0.121549 C\n0.748600 0.069061 0.738080 O\n0.751400 0.069061 0.238080 O\n0.264987 0.109921 0.514957 O\n0.739522 0.149290 0.423502 O\n0.235013 0.109921 0.014957 O\n0.760478 0.149290 0.923502 O\n0.054360 0.315721 0.675622 O\n0.441023 0.308525 0.679630 O\n0.058977 0.308525 0.179630 O\n0.445640 0.315721 0.175622 O\n0.740980 0.420439 0.444765 O\n0.255784 0.419214 0.340991 O\n0.759020 0.420439 0.944765 O\n0.244216 0.419214 0.840991 O\n0.744216 0.580786 0.659009 O\n0.259020 0.579561 0.555235 O\n0.755784 0.580786 0.159009 O\n0.240980 0.579561 0.055235 O\n0.945640 0.684279 0.324378 O\n0.558977 0.691475 0.320370 O\n0.941023 0.691475 0.820370 O\n0.554360 0.684279 0.824378 O\n0.260478 0.850710 0.576498 O\n0.735013 0.890079 0.485043 O\n0.239522 0.850710 0.076498 O\n0.764987 0.890079 0.985043 O\n0.251400 0.930939 0.261920 O\n0.248600 0.930939 0.761920 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Ni-O-P",
"density": 2.9862637416138864,
"density_atomic": 0.09969784041577205,
"volume": 521.5759918484019,
"volume_molar": 6.040392384514787,
"formula_full": "Li12 Ni4 P4 C4 O28",
"formula_reduced": "Li3NiPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -360.16329761,
"energy_per_atom": -6.926217261730769,
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"energy_uncorrected": -330.76329761,
"band_gap": 3.2615,
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"is_magnetic": true,
"total_magnetization": 7.9999894,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.098000Z",
"spacegroup": 14
},
{
"id": "mp-1196354",
"created_at": "2022-09-04T14:43:56.588583Z",
"structure_string": "Mn10 H16 S2 O24\n1.0\n7.532748 0.030910 -1.713349\n-1.737621 8.420266 -1.294617\n-0.082947 -0.092169 8.709168\nMn H S O\n10 16 2 24\ndirect\n0.994132 0.412605 0.314272 Mn\n0.005868 0.587395 0.685728 Mn\n0.005036 0.178783 0.563674 Mn\n0.994964 0.821217 0.436326 Mn\n0.014217 0.310562 0.945985 Mn\n0.985783 0.689438 0.054015 Mn\n0.695293 0.006153 0.126432 Mn\n0.304707 0.993847 0.873568 Mn\n0.694405 0.897441 0.736185 Mn\n0.305595 0.102559 0.263815 Mn\n0.723355 0.224048 0.368586 H\n0.276645 0.775952 0.631414 H\n0.267924 0.435180 0.595374 H\n0.732076 0.564820 0.404626 H\n0.734851 0.422948 0.029875 H\n0.265149 0.577052 0.970125 H\n0.285849 0.393223 0.217315 H\n0.714151 0.606777 0.782685 H\n0.718171 0.949808 0.466017 H\n0.281829 0.050192 0.533983 H\n0.282800 0.270797 0.808485 H\n0.717200 0.729203 0.191515 H\n0.964203 0.068965 0.033758 H\n0.035797 0.931035 0.966242 H\n0.477740 0.748857 0.893024 H\n0.522260 0.251143 0.106976 H\n0.397122 0.732414 0.348447 S\n0.602878 0.267586 0.651553 S\n0.827795 0.193963 0.332774 O\n0.172205 0.806037 0.667226 O\n0.135566 0.419669 0.561971 O\n0.864434 0.580331 0.438029 O\n0.865109 0.453729 0.078551 O\n0.134891 0.546271 0.921449 O\n0.180195 0.305734 0.195204 O\n0.819805 0.694266 0.804796 O\n0.825288 0.953523 0.554281 O\n0.174712 0.046477 0.445719 O\n0.178301 0.189724 0.806729 O\n0.821699 0.810276 0.193271 O\n0.810204 0.307118 0.699349 O\n0.189796 0.692882 0.300651 O\n0.853547 0.082433 0.960161 O\n0.146453 0.917567 0.039839 O\n0.521787 0.861275 0.899145 O\n0.478213 0.138725 0.100855 O\n0.458035 0.742482 0.526397 O\n0.541965 0.257518 0.473603 O\n0.538550 0.110388 0.691722 O\n0.461450 0.889612 0.308278 O\n0.465648 0.605840 0.259458 O\n0.534352 0.394160 0.740542 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Mn",
"H",
"S",
"O"
],
"chemical_system": "H-Mn-O-S",
"density": 3.05749021601414,
"density_atomic": 0.09445888766160551,
"volume": 550.5040477110797,
"volume_molar": 6.3754093543574575,
"formula_full": "Mn10 H16 S2 O24",
"formula_reduced": "Mn5H8SO12",
"formula_anonymous": "AB5C8D12",
"energy": -360.16327292,
"energy_per_atom": -6.926216786923077,
"energy_above_hull": null,
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"energy_uncorrected": -326.99527292,
"band_gap": 1.8172,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.696000Z",
"spacegroup": 2
},
{
"id": "mp-775946",
"created_at": "2022-09-04T14:45:42.026810Z",
"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n5.198100 0.000137 0.012987\n1.345975 8.141613 -6.504124\n1.701222 7.847636 6.732417\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.001125 0.268008 0.081759 Li\n0.332477 0.399291 0.586398 Li\n0.666472 0.063873 0.255154 Li\n0.331722 0.935194 0.745589 Li\n0.668275 0.602652 0.411826 Li\n0.999215 0.731289 0.919271 Li\n0.000346 0.999700 0.999915 Mn\n0.499442 0.500422 0.000617 Mn\n0.331505 0.667410 0.667249 Mn\n0.166462 0.833199 0.333546 V\n0.668894 0.332578 0.333410 V\n0.834666 0.166489 0.665282 V\n0.187087 0.134205 0.371908 P\n0.150298 0.531666 0.293414 P\n0.521049 0.802258 0.039041 P\n0.480110 0.197821 0.960076 P\n0.851921 0.470435 0.707710 P\n0.810058 0.863645 0.627613 P\n0.253464 0.110858 0.025576 O\n0.025755 0.667504 0.321372 O\n0.118617 0.133416 0.519509 O\n0.219573 0.532646 0.145088 O\n0.076652 0.558050 0.641885 O\n0.055574 0.815568 0.701498 O\n0.409387 0.222331 0.307063 O\n0.392038 0.483528 0.368495 O\n0.310300 0.998471 0.343309 O\n0.455390 0.800618 0.185965 O\n0.362333 0.333010 0.993713 O\n0.724693 0.146929 0.034618 O\n0.276336 0.853247 0.964602 O\n0.638770 0.666784 0.006242 O\n0.547118 0.200129 0.812749 O\n0.690325 0.999274 0.658374 O\n0.608172 0.519056 0.632708 O\n0.586369 0.775518 0.693975 O\n0.943951 0.181777 0.297715 O\n0.927370 0.443857 0.358660 O\n0.781953 0.467650 0.856042 O\n0.876901 0.865630 0.480399 O\n0.972596 0.334860 0.677244 O\n0.747712 0.889068 0.972980 O\n0.070354 0.065860 0.793055 F\n0.253043 0.604057 0.869726 F\n0.402816 0.732063 0.459569 F\n0.600407 0.270343 0.532929 F\n0.740719 0.393484 0.138464 F\n0.930193 0.934277 0.206701 F\n",
"nsites": 48,
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"elements": [
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"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.1481640989267494,
"density_atomic": 0.08724131703789223,
"volume": 550.1980211870457,
"volume_molar": 6.902854019712191,
"formula_full": "Li6 Mn3 V3 P6 O24 F6",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -360.15856188,
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"updated_at": "2021-11-28T01:37:13.704000Z",
"spacegroup": 1
},
{
"id": "mp-18551",
"created_at": "2022-09-04T14:40:25.532378Z",
"structure_string": "Cr12 B4 O24\n1.0\n4.479886 0.000000 0.000000\n0.000000 8.576878 0.000000\n0.000000 0.000000 10.100557\nCr B O\n12 4 24\ndirect\n0.473938 0.750000 0.906850 Cr\n0.973938 0.250000 0.593150 Cr\n0.526062 0.250000 0.093150 Cr\n0.026062 0.750000 0.406850 Cr\n0.502503 0.430737 0.369779 Cr\n0.002503 0.569263 0.130221 Cr\n0.497497 0.930737 0.630221 Cr\n0.997497 0.069263 0.869779 Cr\n0.497497 0.569263 0.630221 Cr\n0.997497 0.430737 0.869779 Cr\n0.502503 0.069263 0.369779 Cr\n0.002503 0.930737 0.130221 Cr\n0.081342 0.250000 0.277161 B\n0.918658 0.750000 0.722839 B\n0.418658 0.250000 0.777161 B\n0.581342 0.750000 0.222839 B\n0.782783 0.750000 0.584582 O\n0.282783 0.250000 0.915418 O\n0.217217 0.250000 0.415418 O\n0.717217 0.750000 0.084582 O\n0.765031 0.421384 0.030744 O\n0.265031 0.578616 0.469256 O\n0.234969 0.921384 0.969256 O\n0.734969 0.078616 0.530744 O\n0.255875 0.750000 0.224663 O\n0.244125 0.750000 0.724663 O\n0.755875 0.250000 0.275337 O\n0.744125 0.250000 0.775337 O\n0.728439 0.888545 0.289751 O\n0.228439 0.111455 0.210249 O\n0.271561 0.388545 0.710249 O\n0.771561 0.611455 0.789751 O\n0.271561 0.111455 0.710249 O\n0.771561 0.888545 0.789751 O\n0.728439 0.611455 0.289751 O\n0.228439 0.388545 0.210249 O\n0.265031 0.921384 0.469256 O\n0.765031 0.078616 0.030744 O\n0.734969 0.421384 0.530744 O\n0.234969 0.578616 0.969256 O\n",
"nsites": 40,
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"elements": [
"Cr",
"B",
"O"
],
"chemical_system": "B-Cr-O",
"density": 4.497651742514467,
"density_atomic": 0.1030667240454907,
"volume": 388.0981021803423,
"volume_molar": 5.84295350004721,
"formula_full": "Cr12 B4 O24",
"formula_reduced": "Cr3BO6",
"formula_anonymous": "AB3C6",
"energy": -360.1567074899999,
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"updated_at": "2021-11-28T01:35:01.179000Z",
"spacegroup": 62
},
{
"id": "mp-1201732",
"created_at": "2022-09-04T14:48:07.326886Z",
"structure_string": "Pr2 Fe2 H16 C12 N12 O8\n1.0\n3.932854 -6.881385 0.000000\n3.932854 6.881385 0.000000\n0.000000 0.000000 14.413955\nPr Fe H C N O\n2 2 16 12 12 8\ndirect\n0.823969 0.176031 0.250000 Pr\n0.176031 0.823969 0.750000 Pr\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.187919 0.812081 0.046065 H\n0.812081 0.187919 0.953935 H\n0.187919 0.812081 0.453935 H\n0.812081 0.187919 0.546065 H\n0.087603 0.912397 0.095748 H\n0.912397 0.087603 0.904252 H\n0.087603 0.912397 0.404252 H\n0.912397 0.087603 0.595748 H\n0.376570 0.977698 0.195086 H\n0.977698 0.376570 0.804914 H\n0.376570 0.977698 0.304914 H\n0.977698 0.376570 0.695086 H\n0.623430 0.022302 0.804914 H\n0.022302 0.623430 0.195086 H\n0.623430 0.022302 0.695086 H\n0.022302 0.623430 0.304914 H\n0.350972 0.256389 0.905416 C\n0.256389 0.350972 0.094584 C\n0.350972 0.256389 0.594584 C\n0.256389 0.350972 0.405416 C\n0.649028 0.743611 0.094584 C\n0.743611 0.649028 0.905416 C\n0.649028 0.743611 0.405416 C\n0.743611 0.649028 0.594584 C\n0.644283 0.355717 0.060546 C\n0.355717 0.644283 0.939454 C\n0.644283 0.355717 0.439454 C\n0.355717 0.644283 0.560546 C\n0.724640 0.881670 0.142563 N\n0.881670 0.724640 0.857437 N\n0.724640 0.881670 0.357437 N\n0.881670 0.724640 0.642563 N\n0.275360 0.118330 0.857437 N\n0.118330 0.275360 0.142563 N\n0.275360 0.118330 0.642563 N\n0.118330 0.275360 0.357437 N\n0.719451 0.280549 0.098769 N\n0.280549 0.719451 0.901231 N\n0.719451 0.280549 0.401231 N\n0.280549 0.719451 0.598769 N\n0.157527 0.842473 0.107526 O\n0.842473 0.157527 0.892474 O\n0.157527 0.842473 0.392474 O\n0.842473 0.157527 0.607526 O\n0.462036 0.027184 0.250000 O\n0.027184 0.462036 0.750000 O\n0.537964 0.972816 0.750000 O\n0.972816 0.537964 0.250000 O\n",
"nsites": 52,
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"elements": [
"Pr",
"Fe",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-H-N-O-Pr",
"density": 1.808787538256424,
"density_atomic": 0.06665097476675047,
"volume": 780.1836384535629,
"volume_molar": 9.035337864262125,
"formula_full": "Pr2 Fe2 H16 C12 N12 O8",
"formula_reduced": "PrFeH8C6(N3O2)2",
"formula_anonymous": "ABC4D6E6F8",
"energy": -360.138058,
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"updated_at": "2021-11-28T01:38:28.967000Z",
"spacegroup": 63
},
{
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{
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{
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{
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"structure_string": "Sr16 Ga16 S40\n1.0\n11.307023 0.000000 0.000000\n0.000000 12.147258 0.000000\n0.000000 0.000000 12.653661\nSr Ga S\n16 16 40\ndirect\n0.747128 0.253478 0.689884 Sr\n0.247128 0.746522 0.810116 Sr\n0.752872 0.753478 0.310116 Sr\n0.252872 0.246522 0.189884 Sr\n0.252872 0.746522 0.310116 Sr\n0.752872 0.253478 0.189884 Sr\n0.247128 0.246522 0.689884 Sr\n0.747128 0.753478 0.810116 Sr\n0.497903 0.477678 0.801815 Sr\n0.997903 0.522322 0.698185 Sr\n0.002097 0.977678 0.198185 Sr\n0.502097 0.022322 0.301815 Sr\n0.502097 0.522322 0.198185 Sr\n0.002097 0.477678 0.301815 Sr\n0.997903 0.022322 0.801815 Sr\n0.497903 0.977678 0.698185 Sr\n0.559232 0.295130 0.450895 Ga\n0.059232 0.704870 0.049105 Ga\n0.940768 0.795130 0.549105 Ga\n0.440768 0.204870 0.950895 Ga\n0.440768 0.704870 0.549105 Ga\n0.940768 0.295130 0.950895 Ga\n0.059232 0.204870 0.450895 Ga\n0.559232 0.795130 0.049105 Ga\n0.776052 0.536114 0.028633 Ga\n0.276052 0.463886 0.471367 Ga\n0.723948 0.036114 0.971367 Ga\n0.223948 0.963886 0.528633 Ga\n0.223948 0.463886 0.971367 Ga\n0.723948 0.536114 0.528633 Ga\n0.276052 0.963886 0.028633 Ga\n0.776052 0.036114 0.471367 Ga\n0.750346 0.361625 0.461807 S\n0.250346 0.638375 0.038193 S\n0.749654 0.861625 0.538193 S\n0.249654 0.138375 0.961807 S\n0.249654 0.638375 0.538193 S\n0.749654 0.361625 0.961807 S\n0.250346 0.138375 0.461807 S\n0.750346 0.861625 0.038193 S\n0.234960 0.486125 0.793712 S\n0.734960 0.513875 0.706288 S\n0.265040 0.986125 0.206288 S\n0.765040 0.013875 0.293712 S\n0.765040 0.513875 0.206288 S\n0.265040 0.486125 0.293712 S\n0.734960 0.013875 0.793712 S\n0.234960 0.986125 0.706288 S\n0.428208 0.382647 0.563005 S\n0.007517 0.225260 0.280456 S\n0.928208 0.617353 0.936995 S\n0.571792 0.117353 0.063005 S\n0.571792 0.617353 0.436995 S\n0.071792 0.382647 0.063005 S\n0.928208 0.117353 0.563005 S\n0.428208 0.882647 0.936995 S\n0.903669 0.119511 0.023679 S\n0.403669 0.880489 0.476321 S\n0.596331 0.619511 0.976321 S\n0.096331 0.380489 0.523679 S\n0.096331 0.880489 0.976321 S\n0.596331 0.119511 0.523679 S\n0.403669 0.380489 0.023679 S\n0.903669 0.619511 0.476321 S\n0.007517 0.725260 0.219544 S\n0.507517 0.274740 0.280456 S\n0.492483 0.225260 0.780456 S\n0.992483 0.774740 0.719544 S\n0.992483 0.274740 0.780456 S\n0.492483 0.725260 0.719544 S\n0.507517 0.774740 0.219544 S\n0.071792 0.882647 0.436995 S\n",
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{
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{
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"volume": 494.6484652259445,
"volume_molar": 6.77009700979228,
"formula_full": "Li4 Mn8 B8 O24",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -360.08127729,
"energy_per_atom": -8.183665392954545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.24927729,
"band_gap": 0.2481,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0021707,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.936000Z",
"spacegroup": 1
}
]
}