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{
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"results": [
{
"id": "mp-753699",
"created_at": "2022-09-04T14:45:41.508801Z",
"structure_string": "Bi8 O10 F4\n1.0\n5.421179 0.000000 0.000000\n0.000000 5.825913 0.000000\n0.000000 0.468180 14.082603\nBi O F\n8 10 4\ndirect\n0.113622 0.766691 0.786368 Bi\n0.714546 0.790507 0.546406 Bi\n0.386378 0.766691 0.286368 Bi\n0.785454 0.790507 0.046406 Bi\n0.214546 0.209493 0.953594 Bi\n0.613622 0.233309 0.713632 Bi\n0.285454 0.209493 0.453594 Bi\n0.886378 0.233309 0.213632 Bi\n0.990388 0.921330 0.914674 O\n0.000000 0.000000 0.500000 O\n0.803917 0.881053 0.707568 O\n0.509612 0.921330 0.414674 O\n0.500000 0.000000 0.000000 O\n0.696083 0.881053 0.207568 O\n0.303917 0.118947 0.792432 O\n0.490388 0.078670 0.585326 O\n0.196083 0.118947 0.292432 O\n0.009612 0.078670 0.085326 O\n0.855302 0.480818 0.858706 F\n0.355302 0.519182 0.641294 F\n0.644698 0.480818 0.358706 F\n0.144698 0.519182 0.141294 F\n",
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"formula_full": "Bi8 O10 F4",
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"updated_at": "2021-11-28T01:37:14.617000Z",
"spacegroup": 14
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{
"id": "mp-1247210",
"created_at": "2022-09-04T14:45:41.572341Z",
"structure_string": "Cs4 Zn4 N4\n1.0\n12.066438 0.000000 0.000000\n0.000000 3.613402 0.000000\n0.000000 0.000000 6.767217\nCs Zn N\n4 4 4\ndirect\n0.656367 0.250000 0.055261 Cs\n0.156367 0.250000 0.444739 Cs\n0.343633 0.750000 0.944739 Cs\n0.843633 0.750000 0.555261 Cs\n0.556451 0.250000 0.595708 Zn\n0.056451 0.250000 0.904292 Zn\n0.443549 0.750000 0.404292 Zn\n0.943549 0.750000 0.095708 Zn\n0.919441 0.250000 0.179152 N\n0.419441 0.250000 0.320848 N\n0.080559 0.750000 0.820848 N\n0.580559 0.750000 0.679152 N\n",
"nsites": 12,
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"elements": [
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"Zn",
"N"
],
"chemical_system": "Cs-N-Zn",
"density": 4.779658645489843,
"density_atomic": 0.04067015024211232,
"volume": 295.0566921578391,
"volume_molar": 14.80727443628746,
"formula_full": "Cs4 Zn4 N4",
"formula_reduced": "CsZnN",
"formula_anonymous": "ABC",
"energy": -41.47050982,
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"updated_at": "2021-11-28T01:37:12.620000Z",
"spacegroup": 62
},
{
"id": "mp-760034",
"created_at": "2022-09-04T14:45:40.863253Z",
"structure_string": "Li6 V3 Fe3 P6 H6 O30\n1.0\n5.436108 0.000000 0.000000\n-2.074880 7.108811 0.000000\n-1.226806 -1.306806 14.225982\nLi V Fe P H O\n6 3 3 6 6 30\ndirect\n0.684467 0.258904 0.082066 Li\n0.648942 0.074043 0.251273 Li\n0.351058 0.925957 0.748727 Li\n0.315533 0.741096 0.917934 Li\n0.018266 0.591545 0.416236 Li\n0.981734 0.408455 0.583764 Li\n0.833830 0.833523 0.833011 V\n0.500000 0.000000 0.500000 V\n0.166170 0.166477 0.166989 V\n0.833138 0.333377 0.833359 Fe\n0.500000 0.500000 0.500000 Fe\n0.166862 0.666623 0.166641 Fe\n0.635068 0.507105 0.275037 P\n0.697974 0.826025 0.058804 P\n0.302026 0.173975 0.941196 P\n0.364932 0.492895 0.724963 P\n0.969775 0.839801 0.607283 P\n0.030225 0.160199 0.392717 P\n0.772023 0.051292 0.713011 H\n0.562074 0.279947 0.619910 H\n0.227977 0.948708 0.286989 H\n0.437926 0.720053 0.380090 H\n0.104900 0.384333 0.046345 H\n0.895100 0.615667 0.953655 H\n0.703738 0.884857 0.956961 O\n0.790207 0.008368 0.128972 O\n0.796483 0.969801 0.590900 O\n0.742272 0.055711 0.398416 O\n0.731580 0.055489 0.779366 O\n0.590675 0.275167 0.934810 O\n0.543020 0.325015 0.204426 O\n0.626133 0.448039 0.377046 O\n0.601810 0.277850 0.553531 O\n0.209793 0.991632 0.871028 O\n0.296262 0.115143 0.043039 O\n0.268420 0.944511 0.220634 O\n0.538084 0.361583 0.741692 O\n0.461916 0.638417 0.258308 O\n0.257728 0.944289 0.601584 O\n0.409325 0.724833 0.065190 O\n0.203517 0.030199 0.409100 O\n0.128906 0.305384 0.924682 O\n0.398190 0.722150 0.446469 O\n0.373867 0.551961 0.622954 O\n0.456980 0.674985 0.795574 O\n0.065037 0.388554 0.112827 O\n0.034440 0.216564 0.290267 O\n0.120170 0.343192 0.462231 O\n0.076410 0.391872 0.731357 O\n0.934963 0.611446 0.887173 O\n0.923590 0.608128 0.268643 O\n0.871094 0.694616 0.075318 O\n0.879830 0.656808 0.537769 O\n0.965560 0.783436 0.709733 O\n",
"nsites": 54,
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"elements": [
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"V",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 3.122848900978039,
"density_atomic": 0.09822600041324855,
"volume": 549.7526090120286,
"volume_molar": 6.130902953051261,
"formula_full": "Li6 V3 Fe3 P6 H6 O30",
"formula_reduced": "Li2VFeP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -393.19053312,
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"updated_at": "2021-11-28T01:37:18.399000Z",
"spacegroup": 2
},
{
"id": "mp-1192666",
"created_at": "2022-09-04T14:45:40.871948Z",
"structure_string": "Mn4 Ge8 Pd12\n1.0\n3.196434 0.000000 0.000000\n0.000000 6.956576 0.000000\n0.000000 0.000000 16.601260\nMn Ge Pd\n4 8 12\ndirect\n0.750000 0.014531 0.711043 Mn\n0.750000 0.514531 0.788957 Mn\n0.250000 0.985469 0.288957 Mn\n0.250000 0.485469 0.211043 Mn\n0.750000 0.244990 0.549477 Ge\n0.750000 0.744990 0.950523 Ge\n0.250000 0.755010 0.450523 Ge\n0.250000 0.255010 0.049477 Ge\n0.250000 0.201618 0.815049 Ge\n0.250000 0.701618 0.684951 Ge\n0.750000 0.798382 0.184951 Ge\n0.750000 0.298382 0.315049 Ge\n0.250000 0.465578 0.924419 Pd\n0.250000 0.965578 0.575581 Pd\n0.750000 0.534422 0.075581 Pd\n0.750000 0.034422 0.424419 Pd\n0.250000 0.330063 0.669287 Pd\n0.250000 0.830063 0.830713 Pd\n0.750000 0.669937 0.330713 Pd\n0.750000 0.169937 0.169287 Pd\n0.750000 0.102452 0.934657 Pd\n0.750000 0.602452 0.565343 Pd\n0.250000 0.897548 0.065343 Pd\n0.250000 0.397548 0.434657 Pd\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"Ge",
"Pd"
],
"chemical_system": "Ge-Mn-Pd",
"density": 9.347036944506163,
"density_atomic": 0.06501430356486625,
"volume": 369.1495360871574,
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"formula_full": "Mn4 Ge8 Pd12",
"formula_reduced": "MnGe2Pd3",
"formula_anonymous": "AB2C3",
"energy": -145.91225958,
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"updated_at": "2021-11-28T01:37:15.784000Z",
"spacegroup": 62
},
{
"id": "mp-1101441",
"created_at": "2022-09-04T14:45:41.298908Z",
"structure_string": "Rb8 Ti2 O8\n1.0\n6.758320 0.000000 0.000000\n2.705029 6.201348 0.000000\n1.840457 2.633356 9.587413\nRb Ti O\n8 2 8\ndirect\n0.239808 0.763207 0.030332 Rb\n0.275185 0.510056 0.438954 Rb\n0.256516 0.404405 0.839320 Rb\n0.217486 0.966358 0.619768 Rb\n0.782514 0.033642 0.380232 Rb\n0.743484 0.595595 0.160680 Rb\n0.724815 0.489944 0.561046 Rb\n0.760192 0.236793 0.969668 Rb\n0.272050 0.157959 0.247773 Ti\n0.727950 0.842041 0.752227 Ti\n0.138400 0.160451 0.102916 O\n0.052964 0.293898 0.367233 O\n0.448134 0.325328 0.190697 O\n0.564934 0.128935 0.654687 O\n0.435066 0.871065 0.345313 O\n0.551866 0.674672 0.809303 O\n0.947036 0.706102 0.632767 O\n0.861600 0.839549 0.897084 O\n",
"nsites": 18,
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"elements": [
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"Ti",
"O"
],
"chemical_system": "O-Rb-Ti",
"density": 3.7502122593826006,
"density_atomic": 0.04479671981429694,
"volume": 401.81513455936727,
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"formula_full": "Rb8 Ti2 O8",
"formula_reduced": "Rb4TiO4",
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"energy": -104.97137006999998,
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"spacegroup": 2
},
{
"id": "mp-542043",
"created_at": "2022-09-04T14:45:41.356630Z",
"structure_string": "K8 H12 C4 O18\n1.0\n6.933672 6.063252 0.000000\n-6.933672 6.063252 0.000000\n0.000000 3.681880 6.207604\nK H C O\n8 12 4 18\ndirect\n0.616854 0.383146 0.250000 K\n0.383146 0.616854 0.750000 K\n0.314504 0.685496 0.250000 K\n0.685496 0.314504 0.750000 K\n0.293069 0.994993 0.459690 K\n0.005007 0.706931 0.040310 K\n0.706931 0.005007 0.540310 K\n0.994993 0.293069 0.959690 K\n0.114818 0.023150 0.154684 H\n0.976850 0.885182 0.345316 H\n0.885182 0.976850 0.845316 H\n0.023150 0.114818 0.654684 H\n0.299540 0.353689 0.130849 H\n0.646311 0.700460 0.369151 H\n0.700460 0.646311 0.869151 H\n0.353689 0.299540 0.630849 H\n0.359060 0.219808 0.049477 H\n0.780192 0.640940 0.450523 H\n0.640940 0.780192 0.950523 H\n0.219808 0.359060 0.549477 H\n0.637059 0.976343 0.150102 C\n0.023657 0.362941 0.349898 C\n0.362941 0.023657 0.849898 C\n0.976343 0.637059 0.650102 C\n0.669151 0.117728 0.148431 O\n0.882272 0.330849 0.351569 O\n0.330849 0.882272 0.851569 O\n0.117728 0.669151 0.648431 O\n0.553862 0.851174 0.332962 O\n0.148826 0.446138 0.167038 O\n0.446138 0.148826 0.667038 O\n0.851174 0.553862 0.832962 O\n0.685970 0.956741 0.969578 O\n0.043259 0.314030 0.530422 O\n0.314030 0.043259 0.030422 O\n0.956741 0.685970 0.469578 O\n0.999602 0.000398 0.250000 O\n0.000398 0.999602 0.750000 O\n0.393931 0.311025 0.085951 O\n0.688975 0.606069 0.414049 O\n0.606069 0.688975 0.914049 O\n0.311025 0.393931 0.585951 O\n",
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"volume": 521.942801158915,
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"formula_full": "K8 H12 C4 O18",
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"spacegroup": 15
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{
"id": "mp-867246",
"created_at": "2022-09-04T14:45:41.370027Z",
"structure_string": "Tb2 Ga6\n1.0\n3.150327 -5.456527 0.000000\n3.150327 5.456527 0.000000\n0.000000 0.000000 4.570881\nTb Ga\n2 6\ndirect\n0.333333 0.666667 0.750000 Tb\n0.666667 0.333333 0.250000 Tb\n0.147904 0.295807 0.250000 Ga\n0.704193 0.852096 0.250000 Ga\n0.147904 0.852096 0.250000 Ga\n0.852096 0.704193 0.750000 Ga\n0.295807 0.147904 0.750000 Ga\n0.852096 0.147904 0.750000 Ga\n",
"nsites": 8,
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"Ga"
],
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"density": 7.779226025560961,
"density_atomic": 0.05090824582987812,
"volume": 157.14546572148413,
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"formula_full": "Tb2 Ga6",
"formula_reduced": "TbGa3",
"formula_anonymous": "AB3",
"energy": -31.7661247,
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"spacegroup": 194
},
{
"id": "mp-26329",
"created_at": "2022-09-04T14:45:41.513770Z",
"structure_string": "Li3 Cr1 P8 O24\n1.0\n4.185890 5.964409 0.000000\n-4.185890 5.964409 0.000000\n0.000000 4.832243 8.783189\nLi Cr P O\n3 1 8 24\ndirect\n0.052184 0.947816 0.500000 Li\n0.486335 0.995834 0.257167 Li\n0.004166 0.513665 0.742833 Li\n0.947980 0.052020 0.000000 Cr\n0.263604 0.741521 0.778523 P\n0.686466 0.699547 0.559578 P\n0.258479 0.736396 0.221477 P\n0.303759 0.292282 0.953860 P\n0.300453 0.313534 0.440422 P\n0.752754 0.274889 0.268944 P\n0.725111 0.247246 0.731056 P\n0.707718 0.696241 0.046140 P\n0.116568 0.263275 0.937929 O\n0.919803 0.164844 0.340244 O\n0.540053 0.301917 0.400736 O\n0.156643 0.914644 0.847182 O\n0.085356 0.843357 0.152818 O\n0.733241 0.186777 0.160570 O\n0.233071 0.501862 0.303476 O\n0.466863 0.715113 0.081818 O\n0.813223 0.266759 0.839430 O\n0.814535 0.646651 0.900903 O\n0.489714 0.230959 0.813605 O\n0.287363 0.812116 0.328494 O\n0.187884 0.712637 0.671506 O\n0.353349 0.185465 0.099097 O\n0.835156 0.080197 0.659756 O\n0.276077 0.123164 0.430695 O\n0.876836 0.723923 0.569305 O\n0.645350 0.806971 0.409255 O\n0.736725 0.883432 0.062071 O\n0.193029 0.354650 0.590745 O\n0.769041 0.510286 0.186395 O\n0.698083 0.459947 0.599264 O\n0.498138 0.766929 0.696524 O\n0.284887 0.533137 0.918182 O\n",
"nsites": 36,
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"elements": [
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"O"
],
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"density_atomic": 0.08208523552598876,
"volume": 438.5685168510255,
"volume_molar": 7.336448170503632,
"formula_full": "Li3 Cr1 P8 O24",
"formula_reduced": "Li3Cr(PO3)8",
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"energy": -267.28227659,
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"spacegroup": 5
},
{
"id": "mp-1018151",
"created_at": "2022-09-04T14:45:41.991221Z",
"structure_string": "Nb1 Pd2\n1.0\n-1.437800 1.963458 4.257894\n1.437800 -1.963458 4.257894\n1.437800 1.963458 -4.257894\nNb Pd\n1 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.665793 0.665793 0.000000 Pd\n0.334207 0.334207 0.000000 Pd\n",
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"elements": [
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"density": 10.559308765904921,
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"volume": 48.081159450593944,
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"formula_full": "Nb1 Pd2",
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"updated_at": "2021-11-28T01:37:18.094000Z",
"spacegroup": 71
},
{
"id": "mp-1209962",
"created_at": "2022-09-04T14:45:40.986259Z",
"structure_string": "Na1 V1 H8 N2 F6\n1.0\n0.000000 4.290843 4.290843\n4.290843 0.000000 4.290843\n4.290843 4.290843 0.000000\nNa V H N F\n1 1 8 2 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 V\n0.318941 0.318941 0.318941 H\n0.681059 0.681059 0.681059 H\n0.318941 0.318941 0.043176 H\n0.318941 0.043176 0.318941 H\n0.681059 0.681059 0.956824 H\n0.681059 0.956824 0.681059 H\n0.043176 0.318941 0.318941 H\n0.956824 0.681059 0.681059 H\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n0.767409 0.232591 0.232591 F\n0.232591 0.767409 0.767409 F\n0.232591 0.767409 0.232591 F\n0.767409 0.232591 0.767409 F\n0.232591 0.232591 0.767409 F\n0.767409 0.767409 0.232591 F\n",
"nsites": 18,
"nelements": 5,
"elements": [
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"V",
"H",
"N",
"F"
],
"chemical_system": "F-H-N-Na-V",
"density": 2.3541631083462033,
"density_atomic": 0.11392384569176985,
"volume": 158.0002842311034,
"volume_molar": 5.286110843109517,
"formula_full": "Na1 V1 H8 N2 F6",
"formula_reduced": "NaVH8(NF3)2",
"formula_anonymous": "ABC2D6E8",
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"energy_per_atom": -5.3938444683333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.89520043,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.917000Z",
"spacegroup": 225
},
{
"id": "mp-1147545",
"created_at": "2022-09-04T14:45:40.987515Z",
"structure_string": "Rb2 Pd2 C8 Br2\n1.0\n-3.722410 3.722410 5.389970\n3.722410 -3.722410 5.389970\n3.722410 3.722410 -5.389970\nRb Pd C Br\n2 2 8 2\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 Pd\n0.190384 0.190384 0.380767 C\n0.809617 0.809616 0.619233 C\n0.190384 0.809616 0.000000 C\n0.809616 0.190384 0.000000 C\n0.690610 0.690610 0.381220 C\n0.309390 0.309390 0.618780 C\n0.690610 0.309390 0.000000 C\n0.309390 0.690610 0.000000 C\n0.743232 0.743232 0.000000 Br\n0.256768 0.256768 0.000000 Br\n",
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"elements": [
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"C",
"Br"
],
"chemical_system": "Br-C-Pd-Rb",
"density": 3.555574523437003,
"density_atomic": 0.04686334495750303,
"volume": 298.740945886291,
"volume_molar": 12.85042876359134,
"formula_full": "Rb2 Pd2 C8 Br2",
"formula_reduced": "RbPdC4Br",
"formula_anonymous": "ABCD4",
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"is_stable": null,
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"energy_uncorrected": -79.68851634,
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"updated_at": "2021-11-28T01:37:17.123000Z",
"spacegroup": 139
},
{
"id": "mp-6798",
"created_at": "2022-09-04T14:45:41.184648Z",
"structure_string": "Ba2 Na1 Re1 O6\n1.0\n0.000000 4.210653 4.210653\n4.210653 0.000000 4.210653\n4.210653 4.210653 0.000000\nBa Na Re O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Re\n0.726060 0.726060 0.273940 O\n0.726060 0.273940 0.726060 O\n0.273940 0.726060 0.273940 O\n0.726060 0.273940 0.273940 O\n0.273940 0.273940 0.726060 O\n0.273940 0.726060 0.726060 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Re",
"O"
],
"chemical_system": "Ba-Na-O-Re",
"density": 6.448879842653157,
"density_atomic": 0.06697637623794538,
"volume": 149.30637579544822,
"volume_molar": 8.991440114056463,
"formula_full": "Ba2 Na1 Re1 O6",
"formula_reduced": "Ba2NaReO6",
"formula_anonymous": "ABC2D6",
"energy": -74.19707455,
"energy_per_atom": -7.419707454999999,
"energy_above_hull": null,
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"energy_uncorrected": -70.07507455,
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"total_magnetization": 0.0010402,
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"updated_at": "2021-11-28T01:37:18.289000Z",
"spacegroup": 225
}
]
}