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{
"id": "mp-867640",
"created_at": "2022-09-04T14:48:07.320419Z",
"structure_string": "Li4 Co1 Ni3 O8\n1.0\n-0.038813 -5.794693 -0.020818\n-2.784745 -2.893491 -4.219881\n2.998293 -2.857935 -4.036418\nLi Co Ni O\n4 1 3 8\ndirect\n0.499982 0.500006 0.499999 Li\n0.000017 0.499995 0.499997 Li\n0.499990 0.000007 0.500011 Li\n0.999999 0.999993 0.499993 Li\n0.999998 0.000005 0.999994 Co\n0.000010 0.499987 0.999996 Ni\n0.500000 0.499994 0.000001 Ni\n0.499997 0.999998 0.000013 Ni\n0.758885 0.779611 0.219341 O\n0.231058 0.760756 0.245365 O\n0.760933 0.240924 0.220404 O\n0.282676 0.253536 0.211230 O\n0.717336 0.746466 0.788765 O\n0.239065 0.759084 0.779582 O\n0.768953 0.239244 0.754619 O\n0.241117 0.220389 0.780670 O\n",
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{
"id": "mp-1016849",
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"structure_string": "Cd1 Ru1 O3\n1.0\n3.928223 0.000000 0.000000\n0.000000 3.928223 0.000000\n0.000000 0.000000 3.928223\nCd Ru O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Ru\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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"elements": [
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],
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"volume": 60.61615746211363,
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"formula_full": "Cd1 Ru1 O3",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:38:27.342000Z",
"spacegroup": 221
},
{
"id": "mp-864953",
"created_at": "2022-09-04T14:48:07.337674Z",
"structure_string": "Mn1 V2 Cr1\n1.0\n0.000000 2.894190 2.894190\n2.894190 0.000000 2.894190\n2.894190 2.894190 0.000000\nMn V Cr\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 V\n0.750000 0.750000 0.750000 V\n0.500000 0.500000 0.500000 Cr\n",
"nsites": 4,
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"elements": [
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"V",
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],
"chemical_system": "Cr-Mn-V",
"density": 7.1516152145456795,
"density_atomic": 0.08249903713267429,
"volume": 48.485414363894115,
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"formula_full": "Mn1 V2 Cr1",
"formula_reduced": "MnV2Cr",
"formula_anonymous": "ABC2",
"energy": -37.73020055,
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"updated_at": "2021-11-28T01:38:29.127000Z",
"spacegroup": 225
},
{
"id": "mp-1187438",
"created_at": "2022-09-04T14:48:07.354280Z",
"structure_string": "Th1 Mg1 Au2\n1.0\n0.000000 3.570402 3.570402\n3.570402 0.000000 3.570402\n3.570402 3.570402 0.000000\nTh Mg Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
"nsites": 4,
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"elements": [
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"Mg",
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],
"chemical_system": "Au-Mg-Th",
"density": 11.862210003691985,
"density_atomic": 0.04394188107226399,
"volume": 91.02933016048762,
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"formula_full": "Th1 Mg1 Au2",
"formula_reduced": "ThMgAu2",
"formula_anonymous": "ABC2",
"energy": -18.25901634,
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"spacegroup": 225
},
{
"id": "mp-770500",
"created_at": "2022-09-04T14:48:07.356697Z",
"structure_string": "Na12 Mn4 B8 S2 O32\n1.0\n0.000000 6.953954 6.953954\n6.953954 0.000000 6.953954\n6.953954 6.953954 0.000000\nNa Mn B S O\n12 4 8 2 32\ndirect\n0.967646 0.967646 0.532354 Na\n0.717646 0.282354 0.282354 Na\n0.967646 0.532354 0.967646 Na\n0.532354 0.967646 0.532354 Na\n0.717646 0.717646 0.282354 Na\n0.282354 0.717646 0.717646 Na\n0.532354 0.532354 0.967646 Na\n0.967646 0.532354 0.532354 Na\n0.717646 0.282354 0.717646 Na\n0.282354 0.717646 0.282354 Na\n0.532354 0.967646 0.967646 Na\n0.282354 0.282354 0.717646 Na\n0.125000 0.625000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.125000 0.125000 0.125000 Mn\n0.625000 0.125000 0.125000 Mn\n0.336054 0.991837 0.336054 B\n0.991837 0.336054 0.336054 B\n0.336054 0.336054 0.991837 B\n0.336054 0.336054 0.336054 B\n0.913946 0.913946 0.913946 B\n0.258163 0.913946 0.913946 B\n0.913946 0.913946 0.258163 B\n0.913946 0.258163 0.913946 B\n0.750000 0.750000 0.750000 S\n0.500000 0.500000 0.500000 S\n0.942513 0.033971 0.265272 O\n0.758243 0.265272 0.033971 O\n0.216029 0.984728 0.307487 O\n0.307487 0.984728 0.491757 O\n0.687866 0.687866 0.687866 O\n0.984728 0.307487 0.216029 O\n0.984728 0.216029 0.491757 O\n0.687866 0.687866 0.936401 O\n0.936401 0.687866 0.687866 O\n0.491757 0.307487 0.984728 O\n0.216029 0.491757 0.984728 O\n0.687866 0.936401 0.687866 O\n0.491757 0.216029 0.307487 O\n0.984728 0.491757 0.307487 O\n0.216029 0.307487 0.491757 O\n0.942513 0.758243 0.033971 O\n0.307487 0.491757 0.216029 O\n0.033971 0.942513 0.758243 O\n0.265272 0.758243 0.942513 O\n0.758243 0.033971 0.942513 O\n0.562134 0.313599 0.562134 O\n0.033971 0.758243 0.265272 O\n0.758243 0.942513 0.265272 O\n0.562134 0.562134 0.313599 O\n0.313599 0.562134 0.562134 O\n0.265272 0.033971 0.758243 O\n0.265272 0.942513 0.033971 O\n0.562134 0.562134 0.562134 O\n0.942513 0.265272 0.758243 O\n0.033971 0.265272 0.942513 O\n0.491757 0.984728 0.216029 O\n0.307487 0.216029 0.984728 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
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"Mn",
"B",
"S",
"O"
],
"chemical_system": "B-Mn-Na-O-S",
"density": 2.8596823849170994,
"density_atomic": 0.0862387707274373,
"volume": 672.5513305762719,
"volume_molar": 6.983101346647588,
"formula_full": "Na12 Mn4 B8 S2 O32",
"formula_reduced": "Na6Mn2B4SO16",
"formula_anonymous": "AB2C4D6E16",
"energy": -408.69374658,
"energy_per_atom": -7.0464439065517235,
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"energy_uncorrected": -380.03774658,
"band_gap": 1.2253999999999998,
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"updated_at": "2021-11-28T01:38:26.856000Z",
"spacegroup": 203
},
{
"id": "mp-1222655",
"created_at": "2022-09-04T14:48:07.367049Z",
"structure_string": "Li2 In1 Si1\n1.0\n0.000000 3.325573 3.325573\n3.325573 0.000000 3.325573\n3.325573 3.325573 0.000000\nLi In Si\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 In\n0.000000 0.000000 0.000000 Si\n",
"nsites": 4,
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"elements": [
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"In",
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],
"chemical_system": "In-Li-Si",
"density": 3.539366537398286,
"density_atomic": 0.05437891513389221,
"volume": 73.5579220392898,
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"formula_full": "Li2 In1 Si1",
"formula_reduced": "Li2InSi",
"formula_anonymous": "ABC2",
"energy": -12.14044497,
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"energy_above_hull": null,
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"energy_uncorrected": -12.21144497,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:30.306000Z",
"spacegroup": 216
},
{
"id": "mp-1176421",
"created_at": "2022-09-04T14:48:07.370682Z",
"structure_string": "Mn4 Zn16 O20\n1.0\n1.648866 2.873268 5.342106\n-3.314606 11.520974 -5.351930\n-6.622415 0.004651 0.005817\nMn Zn O\n4 16 20\ndirect\n0.266917 0.769164 0.181397 Mn\n0.868602 0.365544 0.285273 Mn\n0.267762 0.769185 0.681232 Mn\n0.868631 0.365737 0.784775 Mn\n0.136082 0.131613 0.468078 Zn\n0.136107 0.131572 0.968143 Zn\n0.532243 0.534330 0.365982 Zn\n0.532265 0.534316 0.865920 Zn\n0.930102 0.936047 0.264803 Zn\n0.930123 0.936048 0.764787 Zn\n0.665215 0.164545 0.583175 Zn\n0.665195 0.164567 0.083168 Zn\n0.337931 0.331202 0.168923 Zn\n0.337951 0.331212 0.668887 Zn\n0.738954 0.732080 0.068832 Zn\n0.738933 0.732079 0.568798 Zn\n0.469460 0.967700 0.883429 Zn\n0.469417 0.967681 0.383451 Zn\n0.067360 0.565535 0.984108 Zn\n0.067334 0.565546 0.484093 Zn\n0.438296 0.056197 0.581439 O\n0.438319 0.056189 0.081468 O\n0.037047 0.653994 0.182324 O\n0.037070 0.653995 0.682323 O\n0.834723 0.461647 0.478564 O\n0.834783 0.461565 0.978721 O\n0.970468 0.091676 0.696955 O\n0.970438 0.091674 0.196959 O\n0.578744 0.689734 0.300347 O\n0.578817 0.689706 0.800348 O\n0.180964 0.287021 0.402179 O\n0.180948 0.286966 0.902144 O\n0.634565 0.252386 0.281435 O\n0.634613 0.252422 0.781434 O\n0.233455 0.864932 0.874893 O\n0.233379 0.864940 0.374962 O\n0.371144 0.488852 0.098698 O\n0.371055 0.488844 0.598684 O\n0.771506 0.889983 0.998627 O\n0.771484 0.889976 0.498635 O\n",
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"formula_full": "Mn4 Zn16 O20",
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"formula_anonymous": "AB4C5",
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"updated_at": "2021-11-28T01:38:29.883000Z",
"spacegroup": 8
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{
"id": "mp-1218941",
"created_at": "2022-09-04T14:48:07.371640Z",
"structure_string": "Sr10 Li24 Ni1 N15\n1.0\n-3.773335 0.000000 0.000000\n0.000000 0.000000 -3.916811\n-1.886668 -52.010274 0.000000\nSr Li Ni N\n10 24 1 15\ndirect\n0.982409 0.000000 0.035181 Sr\n0.382798 0.000000 0.234404 Sr\n0.782787 0.000000 0.434427 Sr\n0.182751 0.000000 0.634497 Sr\n0.582770 0.000000 0.834460 Sr\n0.417230 0.000000 0.165540 Sr\n0.817249 0.000000 0.365503 Sr\n0.217213 0.000000 0.565573 Sr\n0.617202 0.000000 0.765596 Sr\n0.017591 0.000000 0.964819 Sr\n0.955599 0.000000 0.088802 Li\n0.355690 0.000000 0.288619 Li\n0.755697 0.000000 0.488607 Li\n0.155678 0.000000 0.688645 Li\n0.555693 0.000000 0.888615 Li\n0.444307 0.000000 0.111385 Li\n0.844322 0.000000 0.311355 Li\n0.244303 0.000000 0.511393 Li\n0.644310 0.000000 0.711381 Li\n0.044401 0.000000 0.911198 Li\n0.463979 0.500000 0.072042 Li\n0.863912 0.500000 0.272177 Li\n0.263916 0.500000 0.472168 Li\n0.663902 0.500000 0.672196 Li\n0.063894 0.500000 0.872211 Li\n0.936106 0.500000 0.127789 Li\n0.336098 0.500000 0.327804 Li\n0.736084 0.500000 0.527832 Li\n0.136088 0.500000 0.727823 Li\n0.536021 0.500000 0.927958 Li\n0.899998 0.500000 0.200004 Li\n0.300007 0.500000 0.399985 Li\n0.699993 0.500000 0.600015 Li\n0.100002 0.500000 0.799996 Li\n0.500000 0.500000 0.000000 Ni\n0.935085 0.000000 0.129830 N\n0.335098 0.000000 0.329804 N\n0.735120 0.000000 0.529760 N\n0.135132 0.000000 0.729736 N\n0.535265 0.000000 0.929469 N\n0.464735 0.000000 0.070531 N\n0.864868 0.000000 0.270264 N\n0.264880 0.000000 0.470240 N\n0.664902 0.000000 0.670196 N\n0.064915 0.000000 0.870170 N\n0.000000 0.500000 0.000000 N\n0.399989 0.500000 0.200023 N\n0.800001 0.500000 0.399998 N\n0.199999 0.500000 0.600002 N\n0.600011 0.500000 0.799977 N\n",
"nsites": 50,
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"elements": [
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"Ni",
"N"
],
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"volume": 768.6827257705363,
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"formula_full": "Sr10 Li24 Ni1 N15",
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"formula_anonymous": "AB10C15D24",
"energy": -221.7760039,
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"updated_at": "2021-11-28T01:38:29.049000Z",
"spacegroup": 65
},
{
"id": "mp-1221012",
"created_at": "2022-09-04T14:48:07.375058Z",
"structure_string": "Na2 Gd2 Ti4 O12\n1.0\n5.381403 0.000000 0.000000\n0.000000 5.534026 0.000000\n0.000000 0.000000 7.666145\nNa Gd Ti O\n2 2 4 12\ndirect\n0.495521 0.721135 0.500000 Na\n0.995521 0.278865 0.000000 Na\n0.015442 0.188933 0.500000 Gd\n0.515442 0.811067 0.000000 Gd\n0.512158 0.262615 0.752544 Ti\n0.012158 0.737385 0.252544 Ti\n0.512158 0.262615 0.247456 Ti\n0.012158 0.737385 0.747456 Ti\n0.924317 0.771173 0.500000 O\n0.591499 0.270819 0.500000 O\n0.091499 0.729181 0.000000 O\n0.424317 0.228827 0.000000 O\n0.198684 0.452780 0.701565 O\n0.275768 0.966101 0.289066 O\n0.775768 0.033899 0.210934 O\n0.698684 0.547220 0.798435 O\n0.775768 0.033899 0.789066 O\n0.698684 0.547220 0.201565 O\n0.198684 0.452780 0.298435 O\n0.275768 0.966101 0.710934 O\n",
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"formula_full": "Na2 Gd2 Ti4 O12",
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},
{
"id": "mp-1208895",
"created_at": "2022-09-04T14:48:07.413637Z",
"structure_string": "Sm4 Hg2 O8\n1.0\n1.887573 6.935728 0.000000\n-1.887573 6.935728 0.000000\n0.000000 5.356543 8.746317\nSm Hg O\n4 2 8\ndirect\n0.619524 0.619524 0.539912 Sm\n0.380476 0.380476 0.460088 Sm\n0.840714 0.840714 0.798492 Sm\n0.159286 0.159286 0.201508 Sm\n0.885566 0.885566 0.161764 Hg\n0.114434 0.114434 0.838236 Hg\n0.964147 0.964147 0.281119 O\n0.035853 0.035853 0.718881 O\n0.581555 0.581555 0.346597 O\n0.418445 0.418445 0.653403 O\n0.797070 0.797070 0.055639 O\n0.202930 0.202930 0.944361 O\n0.769841 0.769841 0.611336 O\n0.230159 0.230159 0.388664 O\n",
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"density": 8.19809408798665,
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"formula_full": "Sm4 Hg2 O8",
"formula_reduced": "Sm2HgO4",
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"updated_at": "2021-11-28T01:38:34.022000Z",
"spacegroup": 12
},
{
"id": "mp-1303299",
"created_at": "2022-09-04T14:48:07.465971Z",
"structure_string": "Li6 Co8 O16\n1.0\n2.959447 5.013911 -0.016763\n-2.956093 -1.706730 9.826845\n5.813952 0.060519 -0.018381\nLi Co O\n6 8 16\ndirect\n0.499717 0.001778 0.996968 Li\n0.000280 0.498217 0.503031 Li\n0.996709 0.002372 0.499075 Li\n0.503287 0.497620 0.000921 Li\n0.503670 0.005461 0.502470 Li\n0.996330 0.494541 0.997531 Li\n0.250000 0.750000 0.250000 Co\n0.750000 0.250000 0.750000 Co\n0.750000 0.250000 0.250000 Co\n0.250000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.750000 Co\n0.750000 0.750000 0.250000 Co\n0.378438 0.136550 0.378609 O\n0.890234 0.634569 0.887751 O\n0.121562 0.363451 0.121391 O\n0.609767 0.865433 0.612250 O\n0.874894 0.141142 0.390993 O\n0.385263 0.646269 0.895718 O\n0.108883 0.358814 0.625604 O\n0.607370 0.854367 0.113042 O\n0.872344 0.141386 0.873087 O\n0.366721 0.642364 0.365218 O\n0.627656 0.358615 0.626914 O\n0.133280 0.857637 0.134782 O\n0.391118 0.141187 0.874397 O\n0.892630 0.645634 0.386959 O\n0.625107 0.358859 0.109007 O\n0.114738 0.853733 0.604282 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.491287359034782,
"density_atomic": 0.1055016087037265,
"volume": 284.3558536083284,
"volume_molar": 5.708103254531025,
"formula_full": "Li6 Co8 O16",
"formula_reduced": "Li3(CoO2)4",
"formula_anonymous": "A3B4C8",
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"updated_at": "2021-11-28T01:38:30.766000Z",
"spacegroup": 12
},
{
"id": "mp-760813",
"created_at": "2022-09-04T14:48:07.372016Z",
"structure_string": "Li4 Mn5 Co1 P6 O24\n1.0\n8.533432 0.000000 0.000000\n3.908373 7.590911 0.000000\n3.863562 2.363069 7.331497\nLi Mn Co P O\n4 5 1 6 24\ndirect\n0.647176 0.850320 0.247834 Li\n0.339704 0.158126 0.758278 Li\n0.150912 0.753101 0.348514 Li\n0.763319 0.346418 0.148102 Li\n0.012151 0.995302 0.991491 Mn\n0.642908 0.649093 0.646511 Mn\n0.502765 0.488340 0.507013 Mn\n0.850133 0.856833 0.853434 Mn\n0.346095 0.342510 0.342625 Mn\n0.150923 0.150616 0.152049 Co\n0.558525 0.251862 0.935653 P\n0.248396 0.940478 0.563250 P\n0.943379 0.556133 0.249412 P\n0.036488 0.462252 0.751541 P\n0.750147 0.043361 0.444156 P\n0.455692 0.753092 0.056013 P\n0.306594 0.095918 0.543251 O\n0.093327 0.526477 0.319819 O\n0.538725 0.306346 0.092554 O\n0.748127 0.084408 0.924874 O\n0.397500 0.195956 0.965745 O\n0.581110 0.406038 0.748074 O\n0.093696 0.916301 0.750044 O\n0.415455 0.750726 0.572358 O\n0.990041 0.613988 0.828815 O\n0.744238 0.578367 0.392605 O\n0.052745 0.267469 0.902292 O\n0.810477 0.991813 0.605997 O\n0.195747 0.970084 0.400585 O\n0.920878 0.754236 0.104170 O\n0.232981 0.440470 0.606503 O\n0.980084 0.400421 0.181989 O\n0.597324 0.239654 0.427721 O\n0.907014 0.066948 0.254698 O\n0.426802 0.601024 0.247061 O\n0.606633 0.816860 0.039122 O\n0.261272 0.910326 0.067261 O\n0.506955 0.691212 0.894771 O\n0.885794 0.506855 0.673207 O\n0.684769 0.893267 0.460610 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Co",
"P",
"O"
],
"chemical_system": "Co-Li-Mn-O-P",
"density": 3.2560348433037873,
"density_atomic": 0.08422668314864795,
"volume": 474.90888284661247,
"volume_molar": 7.149920351691624,
"formula_full": "Li4 Mn5 Co1 P6 O24",
"formula_reduced": "Li4Mn5Co(PO4)6",
"formula_anonymous": "AB4C5D6E24",
"energy": -310.50105611000004,
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"energy_uncorrected": -284.03505611,
"band_gap": 0.4950000000000001,
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"updated_at": "2021-11-28T01:38:27.579000Z",
"spacegroup": 1
}
]
}