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{
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"results": [
{
"id": "mp-807238",
"created_at": "2022-09-04T14:42:04.665109Z",
"structure_string": "Li3 Fe5 O1 F11\n1.0\n5.304067 0.000000 0.000000\n-2.593795 -5.048852 0.000000\n0.028974 2.785373 -8.793968\nLi Fe O F\n3 5 1 11\ndirect\n0.792168 0.682679 0.942787 Li\n0.271524 0.705453 0.422090 Li\n0.225205 0.279826 0.073651 Li\n0.479788 0.296131 0.829679 Fe\n0.967272 0.305023 0.331784 Fe\n0.016727 0.725737 0.669944 Fe\n0.742240 0.289151 0.572248 Fe\n0.521145 0.695737 0.170774 Fe\n0.976018 0.200051 0.522404 O\n0.511097 0.191847 0.271230 F\n0.022653 0.196392 0.783481 F\n0.574825 0.472034 0.630308 F\n0.929708 0.499418 0.878904 F\n0.475694 0.197782 0.028479 F\n0.525658 0.814633 0.965133 F\n0.031878 0.805380 0.470947 F\n0.074469 0.512632 0.132954 F\n0.437041 0.512881 0.371755 F\n0.470187 0.786947 0.725205 F\n0.954704 0.830267 0.206243 F\n",
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"elements": [
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"formula_full": "Li3 Fe5 O1 F11",
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"updated_at": "2021-11-28T01:35:29.881000Z",
"spacegroup": 1
},
{
"id": "mp-1218166",
"created_at": "2022-09-04T14:42:04.770416Z",
"structure_string": "Ta4 In2 Bi2 O16\n1.0\n-0.137922 5.424856 -0.159652\n0.053913 -0.019986 -7.668296\n-7.754034 -0.117834 -1.609017\nTa In Bi O\n4 2 2 16\ndirect\n0.757060 0.807228 0.328191 Ta\n0.242940 0.192772 0.671809 Ta\n0.238527 0.688064 0.652996 Ta\n0.761473 0.311936 0.347004 Ta\n0.238717 0.617113 0.115543 In\n0.761283 0.382887 0.884457 In\n0.724480 0.873244 0.852205 Bi\n0.275520 0.126756 0.147795 Bi\n0.066420 0.197606 0.455769 O\n0.933580 0.802394 0.544231 O\n0.474531 0.388215 0.181274 O\n0.525469 0.611785 0.818726 O\n0.674842 0.061356 0.299706 O\n0.325158 0.938644 0.700294 O\n0.556339 0.281041 0.547376 O\n0.443661 0.718959 0.452624 O\n0.545934 0.800201 0.110590 O\n0.454066 0.199799 0.889410 O\n0.971802 0.337052 0.113375 O\n0.028198 0.662948 0.886625 O\n0.036639 0.849748 0.168359 O\n0.963361 0.150252 0.831641 O\n0.864378 0.548791 0.338392 O\n0.135622 0.451209 0.661608 O\n",
"nsites": 24,
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"elements": [
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"In",
"Bi",
"O"
],
"chemical_system": "Bi-In-O-Ta",
"density": 8.36168196193424,
"density_atomic": 0.074262088100829,
"volume": 323.17970870162054,
"volume_molar": 8.109307069070649,
"formula_full": "Ta4 In2 Bi2 O16",
"formula_reduced": "Ta2InBiO8",
"formula_anonymous": "ABC2D8",
"energy": -204.98844346,
"energy_per_atom": -8.541185144166667,
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"updated_at": "2021-11-28T01:35:29.728000Z",
"spacegroup": 2
},
{
"id": "mp-780510",
"created_at": "2022-09-04T14:42:04.672470Z",
"structure_string": "Li2 Mn6 B6 O18\n1.0\n-5.400662 0.000000 0.000000\n-0.341463 -8.095912 0.000000\n2.632058 2.307321 8.595171\nLi Mn B O\n2 6 6 18\ndirect\n0.022307 0.615255 0.699750 Li\n0.977693 0.384745 0.300250 Li\n0.161961 0.365455 0.896234 Mn\n0.190164 0.969988 0.779562 Mn\n0.838039 0.634545 0.103766 Mn\n0.809836 0.030012 0.220438 Mn\n0.457487 0.710446 0.542328 Mn\n0.542513 0.289554 0.457672 Mn\n0.566356 0.482464 0.777131 B\n0.755622 0.839264 0.873938 B\n0.433644 0.517536 0.222869 B\n0.244378 0.160736 0.126062 B\n0.899586 0.783080 0.434044 B\n0.100414 0.216920 0.565956 B\n0.317650 0.494340 0.786054 O\n0.044201 0.190952 0.697554 O\n0.537609 0.860884 0.755165 O\n0.776392 0.470197 0.900977 O\n0.991138 0.818053 0.851879 O\n0.712619 0.828137 0.012942 O\n0.223608 0.529803 0.099023 O\n0.287381 0.171863 0.987058 O\n0.682350 0.505660 0.213946 O\n0.008862 0.181947 0.148121 O\n0.370114 0.506894 0.357585 O\n0.462391 0.139116 0.244835 O\n0.955799 0.809048 0.302446 O\n0.662356 0.817427 0.454178 O\n0.906476 0.262488 0.449271 O\n0.093524 0.737512 0.550729 O\n0.629886 0.493106 0.642415 O\n0.337644 0.182573 0.545822 O\n",
"nsites": 32,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.0769399985476693,
"density_atomic": 0.08514961334992904,
"volume": 375.80910518634397,
"volume_molar": 7.072422907255655,
"formula_full": "Li2 Mn6 B6 O18",
"formula_reduced": "LiMn3(BO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -264.48967618,
"energy_per_atom": -8.265302380625,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:30.565000Z",
"spacegroup": 2
},
{
"id": "mp-753147",
"created_at": "2022-09-04T14:42:04.677971Z",
"structure_string": "Li2 V2 P6 O18\n1.0\n6.686339 0.000000 0.000000\n0.118569 6.813731 0.000000\n0.397442 1.350838 7.344998\nLi V P O\n2 2 6 18\ndirect\n0.149361 0.566625 0.202447 Li\n0.850639 0.433375 0.797553 Li\n0.159289 0.078180 0.142491 V\n0.840711 0.921820 0.857509 V\n0.152440 0.212244 0.554000 P\n0.327453 0.871746 0.780039 P\n0.360351 0.424793 0.804471 P\n0.639649 0.575207 0.195529 P\n0.672547 0.128254 0.219961 P\n0.847560 0.787756 0.446000 P\n0.038268 0.790774 0.327156 O\n0.139065 0.274031 0.350894 O\n0.160531 0.895206 0.923044 O\n0.192816 0.352229 0.943619 O\n0.255040 0.994236 0.587152 O\n0.319838 0.348438 0.615402 O\n0.317726 0.657580 0.727441 O\n0.426926 0.613246 0.154271 O\n0.468237 0.064754 0.189344 O\n0.531763 0.935246 0.810656 O\n0.573074 0.386754 0.845729 O\n0.682274 0.342420 0.272559 O\n0.680162 0.651562 0.384598 O\n0.744960 0.005764 0.412848 O\n0.807184 0.647771 0.056381 O\n0.839469 0.104794 0.076956 O\n0.860935 0.725969 0.649106 O\n0.961732 0.209226 0.672844 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.9257629568238293,
"density_atomic": 0.08367447068541985,
"volume": 334.63014191351147,
"volume_molar": 7.197106489792649,
"formula_full": "Li2 V2 P6 O18",
"formula_reduced": "LiV(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -216.7102338,
"energy_per_atom": -7.739651207142857,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:42.608000Z",
"spacegroup": 2
},
{
"id": "mp-1071595",
"created_at": "2022-09-04T14:42:04.679313Z",
"structure_string": "Pr2 Sn2 Au2\n1.0\n2.373525 -4.111066 0.000000\n2.373525 4.111066 0.000000\n0.000000 0.000000 8.049791\nPr Sn Au\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n0.333333 0.666667 0.250000 Au\n0.666667 0.333333 0.750000 Au\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pr",
"Sn",
"Au"
],
"chemical_system": "Au-Pr-Sn",
"density": 9.65244042855283,
"density_atomic": 0.038193406083324,
"volume": 157.09517990907125,
"volume_molar": 15.767488102165848,
"formula_full": "Pr2 Sn2 Au2",
"formula_reduced": "PrSnAu",
"formula_anonymous": "ABC",
"energy": -28.83532314,
"energy_per_atom": -4.80588719,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -28.83532314,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0005756,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.087000Z",
"spacegroup": 194
},
{
"id": "mp-10018",
"created_at": "2022-09-04T14:42:04.680859Z",
"structure_string": "Ac1\n1.0\n0.000000 2.831128 2.831128\n2.831128 0.000000 2.831128\n2.831128 2.831128 0.000000\nAc\n1\ndirect\n0.000000 0.000000 0.000000 Ac\n",
"nsites": 1,
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],
"chemical_system": "Ac",
"density": 8.305512650126095,
"density_atomic": 0.022033905850354526,
"volume": 45.38459984315082,
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"formula_full": "Ac1",
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"energy": -4.10076552,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:43.982000Z",
"spacegroup": 225
},
{
"id": "mp-676650",
"created_at": "2022-09-04T14:42:04.681992Z",
"structure_string": "Li6 Br3 N1\n1.0\n4.466213 4.485783 0.000000\n-4.466213 4.485783 0.000000\n0.000000 4.472050 4.563386\nLi Br N\n6 3 1\ndirect\n0.295860 0.295860 0.569482 Li\n0.816079 0.246988 0.934303 Li\n0.138587 0.138587 0.127275 Li\n0.887817 0.887817 0.817652 Li\n0.740596 0.740596 0.366049 Li\n0.246988 0.816079 0.934303 Li\n0.750369 0.250677 0.498977 Br\n0.501439 0.501439 0.996540 Br\n0.250677 0.750369 0.498977 Br\n0.013788 0.013788 0.972041 N\n",
"nsites": 10,
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"elements": [
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"Br",
"N"
],
"chemical_system": "Br-Li-N",
"density": 2.6823336269642373,
"density_atomic": 0.054689645284091946,
"volume": 182.84997000901717,
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"formula_full": "Li6 Br3 N1",
"formula_reduced": "Li6Br3N",
"formula_anonymous": "AB3C6",
"energy": -37.3327993,
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"updated_at": "2021-11-28T01:35:31.669000Z",
"spacegroup": 8
},
{
"id": "mp-756628",
"created_at": "2022-09-04T14:42:04.683471Z",
"structure_string": "Li8 Nb2 O8\n1.0\n3.528584 -4.239448 0.000000\n3.528584 4.239448 0.000000\n0.000000 0.000000 6.540489\nLi Nb O\n8 2 8\ndirect\n0.843969 0.156031 0.000000 Li\n0.843969 0.156031 0.500000 Li\n0.864057 0.580139 0.250000 Li\n0.419861 0.135943 0.750000 Li\n0.580139 0.864057 0.250000 Li\n0.135943 0.419861 0.750000 Li\n0.156031 0.843969 0.000000 Li\n0.156031 0.843969 0.500000 Li\n0.652010 0.652010 0.750000 Nb\n0.347990 0.347990 0.250000 Nb\n0.665912 0.233728 0.250000 O\n0.766272 0.334088 0.750000 O\n0.219142 0.219142 0.510979 O\n0.219142 0.219142 0.989021 O\n0.780858 0.780858 0.010979 O\n0.780858 0.780858 0.489021 O\n0.233728 0.665912 0.250000 O\n0.334088 0.766272 0.750000 O\n",
"nsites": 18,
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"elements": [
"Li",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O",
"density": 3.1341566784383956,
"density_atomic": 0.09198616576179248,
"volume": 195.68159897666382,
"volume_molar": 6.54678962877412,
"formula_full": "Li8 Nb2 O8",
"formula_reduced": "Li4NbO4",
"formula_anonymous": "AB4C4",
"energy": -118.39235412,
"energy_per_atom": -6.577353006666666,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:30.664000Z",
"spacegroup": 63
},
{
"id": "mp-862993",
"created_at": "2022-09-04T14:42:04.684163Z",
"structure_string": "Er2 Mg2 Sn2\n1.0\n-2.187669 2.187669 7.923502\n2.187669 -2.187669 7.923502\n2.187669 2.187669 -7.923502\nEr Mg Sn\n2 2 2\ndirect\n0.667627 0.667627 0.000000 Er\n0.332373 0.332373 0.000000 Er\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.136640 0.136640 0.000000 Sn\n0.863360 0.863360 0.000000 Sn\n",
"nsites": 6,
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"elements": [
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"Mg",
"Sn"
],
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"density": 6.793351541620208,
"density_atomic": 0.03955586278251258,
"volume": 151.68421513112756,
"volume_molar": 15.224394909829533,
"formula_full": "Er2 Mg2 Sn2",
"formula_reduced": "ErMgSn",
"formula_anonymous": "ABC",
"energy": -23.55891778,
"energy_per_atom": -3.926486296666667,
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"updated_at": "2021-11-28T01:35:35.154000Z",
"spacegroup": 139
},
{
"id": "mp-975924",
"created_at": "2022-09-04T14:42:04.685593Z",
"structure_string": "Ge12 Ir8 Se12\n1.0\n6.151442 -6.133375 0.000000\n6.151442 6.133375 0.000000\n0.036079 0.000000 8.686612\nGe Ir Se\n12 8 12\ndirect\n0.502317 0.168417 0.651130 Ge\n0.651130 0.502317 0.168417 Ge\n0.168417 0.651130 0.502317 Ge\n0.497683 0.831583 0.348870 Ge\n0.348870 0.497683 0.831583 Ge\n0.831583 0.348870 0.497683 Ge\n0.002283 0.668758 0.849847 Ge\n0.849847 0.002283 0.668758 Ge\n0.668758 0.849847 0.002283 Ge\n0.997717 0.331242 0.150153 Ge\n0.150153 0.997717 0.331242 Ge\n0.331242 0.150153 0.997717 Ge\n0.752872 0.752872 0.752872 Ir\n0.247128 0.247128 0.247128 Ir\n0.748959 0.253844 0.247779 Ir\n0.247779 0.748959 0.253844 Ir\n0.253844 0.247779 0.748959 Ir\n0.251041 0.746156 0.752221 Ir\n0.752221 0.251041 0.746156 Ir\n0.746156 0.752221 0.251041 Ir\n0.496862 0.147271 0.357272 Se\n0.357272 0.496862 0.147271 Se\n0.147271 0.357272 0.496862 Se\n0.503138 0.852729 0.642728 Se\n0.642728 0.503138 0.852729 Se\n0.852729 0.642728 0.503138 Se\n0.999534 0.647371 0.143658 Se\n0.143658 0.999534 0.647371 Se\n0.647371 0.143658 0.999534 Se\n0.000466 0.352629 0.856342 Se\n0.856342 0.000466 0.352629 Se\n0.352629 0.856342 0.000466 Se\n",
"nsites": 32,
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"elements": [
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"Ir",
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],
"chemical_system": "Ge-Ir-Se",
"density": 8.50423568316715,
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"volume": 655.4761156384069,
"volume_molar": 12.335529478726636,
"formula_full": "Ge12 Ir8 Se12",
"formula_reduced": "Ge3Ir2Se3",
"formula_anonymous": "A2B3C3",
"energy": -188.87642952,
"energy_per_atom": -5.9023884225,
"energy_above_hull": null,
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"band_gap": 0.5894000000000004,
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"updated_at": "2021-11-28T01:35:39.069000Z",
"spacegroup": 148
},
{
"id": "mp-13045",
"created_at": "2022-09-04T14:42:04.685664Z",
"structure_string": "Eu2 Cu2 Sn4\n1.0\n2.250619 -9.662898 0.000000\n2.250619 9.662898 0.000000\n0.000000 0.000000 4.586239\nEu Cu Sn\n2 2 4\ndirect\n0.608190 0.391810 0.250000 Eu\n0.391810 0.608190 0.750000 Eu\n0.174744 0.825256 0.750000 Cu\n0.825256 0.174744 0.250000 Cu\n0.248664 0.751336 0.250000 Sn\n0.751336 0.248664 0.750000 Sn\n0.043065 0.956935 0.750000 Sn\n0.956935 0.043065 0.250000 Sn\n",
"nsites": 8,
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"elements": [
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],
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"density": 7.540742754998999,
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"formula_full": "Eu2 Cu2 Sn4",
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"updated_at": "2021-11-28T01:35:32.204000Z",
"spacegroup": 63
},
{
"id": "mp-849793",
"created_at": "2022-09-04T14:42:04.697396Z",
"structure_string": "Li16 V16 Si16 O64\n1.0\n5.032503 8.940470 0.000000\n-5.032503 8.940470 0.000000\n0.000000 2.587632 16.305554\nLi V Si O\n16 16 16 64\ndirect\n0.202847 0.808931 0.002417 Li\n0.808931 0.202847 0.502417 Li\n0.702945 0.575932 0.253394 Li\n0.261089 0.075654 0.250793 Li\n0.140776 0.309948 0.001236 Li\n0.575932 0.702945 0.753394 Li\n0.705001 0.807848 0.003129 Li\n0.075654 0.261089 0.750793 Li\n0.309948 0.140776 0.501236 Li\n0.807848 0.705001 0.503129 Li\n0.204468 0.567886 0.252046 Li\n0.761999 0.081866 0.253825 Li\n0.640231 0.309235 0.002301 Li\n0.567886 0.204468 0.752046 Li\n0.081866 0.761999 0.753825 Li\n0.309235 0.640231 0.502301 Li\n0.881061 0.270440 0.129607 V\n0.446220 0.771740 0.129624 V\n0.270440 0.881061 0.629607 V\n0.771740 0.446220 0.629624 V\n0.004108 0.321663 0.379503 V\n0.507503 0.882355 0.379390 V\n0.321663 0.004108 0.879503 V\n0.882355 0.507503 0.879390 V\n0.378871 0.273410 0.128802 V\n0.946717 0.770245 0.131497 V\n0.273410 0.378871 0.628802 V\n0.770245 0.946717 0.631497 V\n0.008402 0.822127 0.379845 V\n0.502700 0.383705 0.379950 V\n0.822127 0.008402 0.879845 V\n0.383705 0.502700 0.879950 V\n0.101297 0.916424 0.190441 Si\n0.916424 0.101297 0.690441 Si\n0.167467 0.980521 0.439903 Si\n0.665815 0.537898 0.441075 Si\n0.980521 0.167467 0.939903 Si\n0.537898 0.665815 0.941075 Si\n0.041324 0.418610 0.188693 Si\n0.602675 0.919763 0.190331 Si\n0.418610 0.041324 0.688693 Si\n0.919763 0.602675 0.690331 Si\n0.164930 0.480230 0.439741 Si\n0.667114 0.039111 0.441830 Si\n0.480230 0.164930 0.939741 Si\n0.039111 0.667114 0.941830 Si\n0.543537 0.420143 0.188779 Si\n0.420143 0.543537 0.688779 Si\n0.670898 0.335631 0.112638 O\n0.950339 0.087312 0.202608 O\n0.524463 0.586217 0.200322 O\n0.417794 0.747637 0.020252 O\n0.335631 0.670898 0.612638 O\n0.505967 0.547674 0.424465 O\n0.984035 0.242142 0.021401 O\n0.255624 0.930124 0.178519 O\n0.087312 0.950339 0.702608 O\n0.002310 0.137975 0.424559 O\n0.586217 0.524463 0.700322 O\n0.747637 0.417794 0.520252 O\n0.547674 0.505967 0.924465 O\n0.790566 0.470029 0.361168 O\n0.292899 0.970149 0.363052 O\n0.876591 0.440454 0.171611 O\n0.242142 0.984035 0.521401 O\n0.930124 0.255624 0.678519 O\n0.137975 0.002310 0.924559 O\n0.628434 0.709871 0.455249 O\n0.593489 0.840559 0.112222 O\n0.107125 0.298238 0.270206 O\n0.604905 0.808015 0.272781 O\n0.470029 0.790566 0.861168 O\n0.970149 0.292899 0.863052 O\n0.440454 0.876591 0.671611 O\n0.168948 0.339896 0.111284 O\n0.448373 0.089328 0.201039 O\n0.132596 0.337537 0.449795 O\n0.709871 0.628434 0.955249 O\n0.840559 0.593489 0.612222 O\n0.298238 0.107125 0.770206 O\n0.808015 0.604905 0.772781 O\n0.023650 0.583131 0.202148 O\n0.919766 0.745126 0.021874 O\n0.339896 0.168948 0.611284 O\n0.509014 0.047158 0.423502 O\n0.480515 0.244776 0.020001 O\n0.755971 0.934886 0.177271 O\n0.089328 0.448373 0.701039 O\n0.337537 0.132596 0.949795 O\n0.002069 0.640468 0.425589 O\n0.583131 0.023650 0.702148 O\n0.745126 0.919766 0.521874 O\n0.047158 0.509014 0.923502 O\n0.288803 0.466878 0.361263 O\n0.796057 0.972156 0.363618 O\n0.244776 0.480515 0.520001 O\n0.379642 0.439707 0.171793 O\n0.934886 0.755971 0.677271 O\n0.640468 0.002069 0.925589 O\n0.626785 0.212286 0.455483 O\n0.090568 0.843157 0.110129 O\n0.102324 0.797186 0.268702 O\n0.607697 0.310339 0.273808 O\n0.466878 0.288803 0.861263 O\n0.972156 0.796057 0.863618 O\n0.439707 0.379642 0.671793 O\n0.212286 0.626785 0.955483 O\n0.139538 0.835302 0.449002 O\n0.843157 0.090568 0.610129 O\n0.797186 0.102324 0.768702 O\n0.310339 0.607697 0.773808 O\n0.835302 0.139538 0.949002 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.7155060965161786,
"density_atomic": 0.07633225197950005,
"volume": 1467.2696939437728,
"volume_molar": 7.889379133760286,
"formula_full": "Li16 V16 Si16 O64",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy": -881.81370749,
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"energy_uncorrected": -810.64570749,
"band_gap": 2.5348,
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"total_magnetization": 3.3657754,
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"updated_at": "2021-11-28T01:35:43.587000Z",
"spacegroup": 9
}
]
}