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{
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{
"id": "mp-1176529",
"created_at": "2022-09-04T14:48:01.492913Z",
"structure_string": "Mn6 Te2 O12\n1.0\n5.365789 -0.000045 -0.016634\n-0.000051 5.519575 -0.002872\n-0.024798 -0.004119 7.947339\nMn Te O\n6 2 12\ndirect\n0.999423 0.998991 0.500212 Mn\n0.500326 0.500737 0.997844 Mn\n0.988346 0.452753 0.261416 Mn\n0.012569 0.546735 0.736922 Mn\n0.487745 0.045784 0.761736 Mn\n0.512467 0.953315 0.236375 Mn\n0.999907 0.000955 0.000447 Te\n0.499910 0.499065 0.499669 Te\n0.127932 0.079628 0.227740 O\n0.372762 0.579598 0.272655 O\n0.627145 0.419895 0.727343 O\n0.872142 0.920757 0.773321 O\n0.168700 0.291717 0.915380 O\n0.329987 0.789001 0.585943 O\n0.669215 0.208340 0.414899 O\n0.829586 0.711504 0.085968 O\n0.196587 0.320478 0.551511 O\n0.303622 0.822908 0.948576 O\n0.697924 0.181020 0.053050 O\n0.803706 0.676818 0.448992 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Mn-O-Te",
"density": 5.480414968321912,
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"volume": 235.37300404242737,
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"formula_full": "Mn6 Te2 O12",
"formula_reduced": "Mn3TeO6",
"formula_anonymous": "AB3C6",
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"updated_at": "2021-11-28T01:38:24.698000Z",
"spacegroup": 14
},
{
"id": "mp-1097622",
"created_at": "2022-09-04T14:48:01.498836Z",
"structure_string": "Ti2 Nb1 Al1\n1.0\n-4.937004 5.336474 7.311555\n4.937004 -5.336474 7.311555\n4.937004 5.336474 -7.311555\nTi Nb Al\n2 1 1\ndirect\n0.000000 0.273938 0.273938 Ti\n0.000000 0.726062 0.726062 Ti\n0.000000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Al\n",
"nsites": 4,
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"elements": [
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"Nb",
"Al"
],
"chemical_system": "Al-Nb-Ti",
"density": 0.4646804315680439,
"density_atomic": 0.005191255112572521,
"volume": 770.5265707925889,
"volume_molar": 116.00548671582689,
"formula_full": "Ti2 Nb1 Al1",
"formula_reduced": "Ti2NbAl",
"formula_anonymous": "ABC2",
"energy": -16.29663557,
"energy_per_atom": -4.0741588925,
"energy_above_hull": null,
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"energy_uncorrected": -16.29663557,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.6704126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.132000Z",
"spacegroup": 71
},
{
"id": "mp-1113548",
"created_at": "2022-09-04T14:48:01.499527Z",
"structure_string": "Rb2 Hg1 Bi1 Cl6\n1.0\n0.000000 5.591474 5.591474\n5.591474 0.000000 5.591474\n5.591474 5.591474 0.000000\nRb Hg Bi Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Bi\n0.756779 0.243221 0.243221 Cl\n0.243221 0.243221 0.756779 Cl\n0.243221 0.756779 0.756779 Cl\n0.243221 0.756779 0.243221 Cl\n0.756779 0.243221 0.756779 Cl\n0.756779 0.756779 0.243221 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Hg",
"Bi",
"Cl"
],
"chemical_system": "Bi-Cl-Hg-Rb",
"density": 3.7673504226049124,
"density_atomic": 0.028601649149562532,
"volume": 349.63018907435804,
"volume_molar": 21.055222125511985,
"formula_full": "Rb2 Hg1 Bi1 Cl6",
"formula_reduced": "Rb2HgBiCl6",
"formula_anonymous": "ABC2D6",
"energy": -33.23093222,
"energy_per_atom": -3.323093222,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -29.54693222,
"band_gap": 0.0,
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"total_magnetization": 0.0013733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.788000Z",
"spacegroup": 225
},
{
"id": "mp-12505",
"created_at": "2022-09-04T14:48:01.504203Z",
"structure_string": "Lu2 Ag2 Sn2\n1.0\n2.351166 -4.072340 0.000000\n2.351166 4.072340 0.000000\n0.000000 0.000000 7.295125\nLu Ag Sn\n2 2 2\ndirect\n0.000000 0.000000 0.501438 Lu\n0.000000 0.000000 0.001438 Lu\n0.666667 0.333333 0.182735 Ag\n0.333333 0.666667 0.682735 Ag\n0.333333 0.666667 0.279826 Sn\n0.666667 0.333333 0.779826 Sn\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Ag",
"Sn"
],
"chemical_system": "Ag-Lu-Sn",
"density": 9.546044960649589,
"density_atomic": 0.042949804759852925,
"volume": 139.69795750057668,
"volume_molar": 14.021346065882843,
"formula_full": "Lu2 Ag2 Sn2",
"formula_reduced": "LuAgSn",
"formula_anonymous": "ABC",
"energy": -25.85485294,
"energy_per_atom": -4.309142156666667,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.236000Z",
"spacegroup": 186
},
{
"id": "mp-755679",
"created_at": "2022-09-04T14:48:01.514153Z",
"structure_string": "Li4 Cr3 Fe3 O12\n1.0\n5.151374 0.000000 0.000000\n1.720536 5.777760 0.000000\n1.761375 1.086819 7.564362\nLi Cr Fe O\n4 3 3 12\ndirect\n0.497323 0.833107 0.663404 Li\n0.502677 0.166893 0.336596 Li\n0.990629 0.335318 0.167012 Li\n0.009371 0.664682 0.832988 Li\n0.501864 0.332489 0.666838 Cr\n0.498136 0.667511 0.333162 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Fe\n0.999771 0.832589 0.167849 Fe\n0.000229 0.167411 0.832151 Fe\n0.771263 0.481003 0.728432 O\n0.268467 0.637179 0.581166 O\n0.726287 0.018434 0.772209 O\n0.731533 0.362821 0.418834 O\n0.253425 0.191394 0.591134 O\n0.228737 0.518997 0.271568 O\n0.746575 0.808606 0.408866 O\n0.753958 0.137292 0.077732 O\n0.273713 0.981566 0.227791 O\n0.256612 0.307336 0.910133 O\n0.743388 0.692664 0.089867 O\n0.246042 0.862708 0.922268 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.0069877158936755,
"density_atomic": 0.09771647613356647,
"volume": 225.14115193765983,
"volume_molar": 6.162871399259702,
"formula_full": "Li4 Cr3 Fe3 O12",
"formula_reduced": "Li4Cr3(FeO4)3",
"formula_anonymous": "A3B3C4D12",
"energy": -165.66315049000002,
"energy_per_atom": -7.53014320409091,
"energy_above_hull": null,
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"energy_uncorrected": -144.65415049,
"band_gap": 0.1279999999999996,
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"total_magnetization": 22.0001808,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.433000Z",
"spacegroup": 2
},
{
"id": "mp-769855",
"created_at": "2022-09-04T14:48:01.534365Z",
"structure_string": "Sr4 Cr4 O12\n1.0\n2.794512 -4.780431 0.000000\n2.794512 4.780431 0.000000\n0.000000 0.000000 9.282726\nSr Cr O\n4 4 12\ndirect\n0.669100 0.331546 0.250000 Sr\n0.999997 0.999997 0.500000 Sr\n0.999997 0.999997 0.000000 Sr\n0.331546 0.669100 0.750000 Sr\n0.658778 0.330131 0.887707 Cr\n0.658778 0.330131 0.612293 Cr\n0.330131 0.658778 0.387707 Cr\n0.330131 0.658778 0.112293 Cr\n0.508153 0.007845 0.502313 O\n0.508153 0.007845 0.997687 O\n0.350689 0.179314 0.750000 O\n0.819517 0.184357 0.750000 O\n0.817243 0.637788 0.750000 O\n0.007845 0.508153 0.497687 O\n0.007845 0.508153 0.002313 O\n0.179314 0.350689 0.250000 O\n0.507349 0.507349 0.500000 O\n0.507349 0.507349 0.000000 O\n0.184357 0.819517 0.250000 O\n0.637788 0.817243 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-O-Sr",
"density": 5.024541828978767,
"density_atomic": 0.08064017017645955,
"volume": 248.0153496233369,
"volume_molar": 7.46791673036174,
"formula_full": "Sr4 Cr4 O12",
"formula_reduced": "SrCrO3",
"formula_anonymous": "ABC3",
"energy": -156.23904909,
"energy_per_atom": -7.8119524545,
"energy_above_hull": null,
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"energy_uncorrected": -139.99904909,
"band_gap": 0.6795,
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"total_magnetization": 8.0000583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.700000Z",
"spacegroup": 40
},
{
"id": "mp-761801",
"created_at": "2022-09-04T14:48:01.558496Z",
"structure_string": "Li1 V2 Co1 O6\n1.0\n-2.378588 4.412846 0.036964\n-2.957981 -1.621693 -4.111922\n-0.120085 -2.875784 4.171673\nLi V Co O\n1 2 1 6\ndirect\n0.725692 0.142809 0.428577 Li\n0.498237 0.486533 0.973178 V\n0.973654 0.981251 0.960970 V\n0.197691 0.617159 0.412370 Co\n0.252589 0.791003 0.897870 O\n0.892420 0.801421 0.160640 O\n0.398166 0.298893 0.540678 O\n0.633907 0.793279 0.529870 O\n0.141245 0.293074 0.930848 O\n0.785597 0.292977 0.163397 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-V",
"density": 4.329599099985317,
"density_atomic": 0.09885535483787934,
"volume": 101.15789899697174,
"volume_molar": 6.091871067456266,
"formula_full": "Li1 V2 Co1 O6",
"formula_reduced": "LiV2CoO6",
"formula_anonymous": "ABC2D6",
"energy": -77.80325684,
"energy_per_atom": -7.780325684,
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"updated_at": "2021-11-28T01:38:22.938000Z",
"spacegroup": 1
},
{
"id": "mp-864758",
"created_at": "2022-09-04T14:48:01.573406Z",
"structure_string": "Na3 In1\n1.0\n-2.448806 2.448806 5.012410\n2.448806 -2.448806 5.012410\n2.448806 2.448806 -5.012410\nNa In\n3 1\ndirect\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
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"elements": [
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"density": 2.538336958345184,
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"volume": 120.23069025970456,
"volume_molar": 18.101153510397545,
"formula_full": "Na3 In1",
"formula_reduced": "Na3In",
"formula_anonymous": "AB3",
"energy": -6.8682583,
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"updated_at": "2021-11-28T01:38:23.827000Z",
"spacegroup": 139
},
{
"id": "mp-1113306",
"created_at": "2022-09-04T14:48:01.587625Z",
"structure_string": "Rb2 Ce1 Cu1 Cl6\n1.0\n0.000000 5.302828 5.302828\n5.302828 0.000000 5.302828\n5.302828 5.302828 0.000000\nRb Ce Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Cu\n0.759006 0.240994 0.240994 Cl\n0.240994 0.240994 0.759006 Cl\n0.240994 0.759006 0.759006 Cl\n0.240994 0.759006 0.240994 Cl\n0.759006 0.240994 0.759006 Cl\n0.759006 0.759006 0.240994 Cl\n",
"nsites": 10,
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"elements": [
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"Cu",
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],
"chemical_system": "Ce-Cl-Cu-Rb",
"density": 3.270152575332559,
"density_atomic": 0.03353106766129618,
"volume": 298.23088548840553,
"volume_molar": 17.959883713906194,
"formula_full": "Rb2 Ce1 Cu1 Cl6",
"formula_reduced": "Rb2CeCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.140392520000006,
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"updated_at": "2021-11-28T01:38:25.001000Z",
"spacegroup": 225
},
{
"id": "mp-740758",
"created_at": "2022-09-04T14:48:01.619959Z",
"structure_string": "H8 Os16 Pt4 C60 O60\n1.0\n8.975831 0.000000 0.000000\n0.000000 13.465683 0.000000\n0.000000 0.311284 20.511188\nH Os Pt C O\n8 16 4 60 60\ndirect\n0.664183 0.149937 0.187328 H\n0.164183 0.850063 0.312672 H\n0.335817 0.850063 0.812672 H\n0.835817 0.149937 0.687328 H\n0.737076 0.330859 0.198775 H\n0.237076 0.669141 0.301225 H\n0.262924 0.669141 0.801225 H\n0.762924 0.330859 0.698775 H\n0.498939 0.157220 0.132765 Os\n0.998939 0.842780 0.367235 Os\n0.501061 0.842780 0.867235 Os\n0.001061 0.157220 0.632765 Os\n0.600487 0.365297 0.133985 Os\n0.100487 0.634703 0.366015 Os\n0.399513 0.634703 0.866015 Os\n0.899513 0.365297 0.633985 Os\n0.655517 0.238759 0.253022 Os\n0.155517 0.761241 0.246978 Os\n0.344483 0.761241 0.746978 Os\n0.844483 0.238759 0.753022 Os\n0.736090 0.220337 0.041890 Os\n0.236090 0.779663 0.458110 Os\n0.263910 0.779663 0.958110 Os\n0.763910 0.220337 0.541890 Os\n0.372205 0.299090 0.218836 Pt\n0.872205 0.700910 0.281164 Pt\n0.627795 0.700910 0.781164 Pt\n0.127795 0.299090 0.718836 Pt\n0.306284 0.302127 0.307301 C\n0.806284 0.697873 0.192699 C\n0.693716 0.697873 0.692699 C\n0.193716 0.302127 0.807301 C\n0.197387 0.337048 0.170845 C\n0.697387 0.662952 0.329155 C\n0.802613 0.662952 0.829155 C\n0.302613 0.337048 0.670845 C\n0.358749 0.094785 0.191199 C\n0.858749 0.905215 0.308801 C\n0.641251 0.905215 0.808801 C\n0.141251 0.094785 0.691199 C\n0.353805 0.177200 0.065814 C\n0.853805 0.822800 0.434186 C\n0.646195 0.822800 0.934186 C\n0.146195 0.177200 0.565814 C\n0.559536 0.032385 0.100116 C\n0.059536 0.967615 0.399884 C\n0.440464 0.967615 0.899884 C\n0.940464 0.032385 0.600116 C\n0.538545 0.467195 0.192043 C\n0.038545 0.532805 0.307957 C\n0.461455 0.532805 0.807957 C\n0.961455 0.467195 0.692043 C\n0.461406 0.411817 0.070935 C\n0.961406 0.588183 0.429065 C\n0.538594 0.588183 0.929065 C\n0.038594 0.411817 0.570935 C\n0.764051 0.440048 0.099185 C\n0.264051 0.559952 0.400815 C\n0.235949 0.559952 0.900815 C\n0.735949 0.440048 0.599185 C\n0.853975 0.192845 0.271759 C\n0.353975 0.807155 0.228241 C\n0.146025 0.807155 0.728241 C\n0.646025 0.192845 0.771759 C\n0.671982 0.341523 0.315656 C\n0.171982 0.658477 0.184344 C\n0.328018 0.658477 0.684344 C\n0.828018 0.341523 0.815656 C\n0.563598 0.148862 0.313781 C\n0.063598 0.851138 0.186219 C\n0.436402 0.851138 0.686219 C\n0.936402 0.148862 0.813781 C\n0.872892 0.171637 0.108566 C\n0.372892 0.828363 0.391434 C\n0.127108 0.828363 0.891434 C\n0.627108 0.171637 0.608566 C\n0.589568 0.270698 0.979392 C\n0.089568 0.729302 0.520608 C\n0.410432 0.729302 0.020608 C\n0.910432 0.270698 0.479392 C\n0.893684 0.295727 0.002323 C\n0.393684 0.704273 0.497677 C\n0.106316 0.704273 0.997677 C\n0.606316 0.295727 0.502323 C\n0.766942 0.104023 0.992049 C\n0.266942 0.895977 0.507951 C\n0.233058 0.895977 0.007951 C\n0.733058 0.104023 0.492049 C\n0.262834 0.301065 0.360421 O\n0.762834 0.698935 0.139579 O\n0.737166 0.698935 0.639579 O\n0.237166 0.301065 0.860421 O\n0.091228 0.358598 0.142107 O\n0.591228 0.641402 0.357893 O\n0.908772 0.641402 0.857893 O\n0.408772 0.358598 0.642107 O\n0.276566 0.045598 0.221604 O\n0.776566 0.954402 0.278396 O\n0.723434 0.954402 0.778396 O\n0.223434 0.045598 0.721604 O\n0.263399 0.192866 0.026181 O\n0.763399 0.807134 0.473819 O\n0.736601 0.807134 0.973819 O\n0.236601 0.192866 0.526181 O\n0.590545 0.953136 0.082165 O\n0.090545 0.046864 0.417835 O\n0.409455 0.046864 0.917835 O\n0.909455 0.953136 0.582165 O\n0.514059 0.537004 0.223447 O\n0.014059 0.462996 0.276553 O\n0.485941 0.462996 0.776553 O\n0.985941 0.537004 0.723447 O\n0.369031 0.442571 0.036304 O\n0.869031 0.557429 0.463696 O\n0.630969 0.557429 0.963696 O\n0.130969 0.442571 0.536304 O\n0.862010 0.490734 0.082538 O\n0.362010 0.509266 0.417462 O\n0.137990 0.509266 0.917462 O\n0.637990 0.490734 0.582538 O\n0.970666 0.164942 0.288804 O\n0.470666 0.835058 0.211196 O\n0.029334 0.835058 0.711196 O\n0.529334 0.164942 0.788804 O\n0.688346 0.406141 0.351653 O\n0.188346 0.593859 0.148347 O\n0.311654 0.593859 0.648347 O\n0.811654 0.406141 0.851653 O\n0.503379 0.097875 0.351372 O\n0.003379 0.902125 0.148628 O\n0.496621 0.902125 0.648628 O\n0.996621 0.097875 0.851372 O\n0.963423 0.139788 0.143162 O\n0.463423 0.860212 0.356838 O\n0.036577 0.860212 0.856838 O\n0.536577 0.139788 0.643162 O\n0.511224 0.300032 0.938613 O\n0.011224 0.699968 0.561387 O\n0.488776 0.699968 0.061387 O\n0.988776 0.300032 0.438613 O\n0.993180 0.337619 0.978326 O\n0.493180 0.662381 0.521674 O\n0.006820 0.662381 0.021674 O\n0.506820 0.337619 0.478326 O\n0.788119 0.034230 0.960474 O\n0.288119 0.965770 0.539526 O\n0.211881 0.965770 0.039526 O\n0.711881 0.034230 0.460474 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"H",
"Os",
"Pt",
"C",
"O"
],
"chemical_system": "C-H-O-Os-Pt",
"density": 3.6924825112159487,
"density_atomic": 0.059699108642817245,
"volume": 2479.0989909998725,
"volume_molar": 10.087488568767032,
"formula_full": "H8 Os16 Pt4 C60 O60",
"formula_reduced": "H2Os4Pt(CO)15",
"formula_anonymous": "AB2C4D15E15",
"energy": -1212.31836716,
"energy_per_atom": -8.191340318648649,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1171.09836716,
"band_gap": 1.8919,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.009017,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.469000Z",
"spacegroup": 14
},
{
"id": "mp-1202163",
"created_at": "2022-09-04T14:48:01.654230Z",
"structure_string": "Ca6 Si6 O19\n1.0\n7.410391 0.000000 0.000000\n3.702177 7.017115 0.000000\n1.852425 0.062702 8.700538\nCa Si O\n6 6 19\ndirect\n0.745682 0.508175 0.495272 Ca\n0.254318 0.491825 0.504728 Ca\n0.670045 0.336964 0.129903 Ca\n0.329955 0.663036 0.870097 Ca\n0.180739 0.335741 0.134878 Ca\n0.819261 0.664259 0.865122 Ca\n0.910155 0.762558 0.208369 Si\n0.089845 0.237442 0.791631 Si\n0.477704 0.770917 0.214982 Si\n0.522296 0.229083 0.785018 Si\n0.020231 0.057029 0.318992 Si\n0.979769 0.942971 0.681008 Si\n0.000000 0.000000 0.500000 O\n0.660675 0.832409 0.218751 O\n0.339325 0.167591 0.781249 O\n0.470334 0.621552 0.351989 O\n0.529666 0.378448 0.648011 O\n0.999496 0.607412 0.342408 O\n0.000504 0.392588 0.657592 O\n0.916821 0.966724 0.224732 O\n0.083179 0.033276 0.775268 O\n0.265067 0.981346 0.234511 O\n0.734933 0.018654 0.765489 O\n0.522641 0.674623 0.048839 O\n0.477359 0.325377 0.951161 O\n0.035149 0.665323 0.041538 O\n0.964851 0.334677 0.958462 O\n0.907114 0.283750 0.294468 O\n0.092886 0.716250 0.705532 O\n0.409366 0.291284 0.295282 O\n0.590634 0.708716 0.704718 O\n",
"nsites": 31,
"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 2.6168226142278015,
"density_atomic": 0.06851976551322592,
"volume": 452.42419859151846,
"volume_molar": 8.788910345639737,
"formula_full": "Ca6 Si6 O19",
"formula_reduced": "Ca6Si6O19",
"formula_anonymous": "A6B6C19",
"energy": -239.51722933,
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"total_magnetization": 2.0028701,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.575000Z",
"spacegroup": 2
},
{
"id": "mp-19123",
"created_at": "2022-09-04T14:48:01.520938Z",
"structure_string": "Rb4 Li2 V2 O8\n1.0\n2.989997 -5.992703 0.000000\n2.989997 5.992703 0.000000\n0.000000 0.000000 8.007600\nRb Li V O\n4 2 2 8\ndirect\n0.395541 0.604459 0.549141 Rb\n0.604459 0.395541 0.049141 Rb\n0.063757 0.936243 0.411080 Rb\n0.936243 0.063757 0.911080 Rb\n0.200848 0.799152 0.828859 Li\n0.799152 0.200848 0.328859 Li\n0.691270 0.308730 0.610697 V\n0.308730 0.691270 0.110697 V\n0.114656 0.408544 0.217302 O\n0.885344 0.591456 0.717302 O\n0.364750 0.635250 0.909198 O\n0.635250 0.364750 0.409198 O\n0.591456 0.885344 0.217302 O\n0.408544 0.114656 0.717302 O\n0.836003 0.163997 0.577720 O\n0.163997 0.836003 0.077720 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Li",
"V",
"O"
],
"chemical_system": "Li-O-Rb-V",
"density": 3.388812795480675,
"density_atomic": 0.055756320909640444,
"volume": 286.96297996293276,
"volume_molar": 10.800821614036506,
"formula_full": "Rb4 Li2 V2 O8",
"formula_reduced": "Rb2LiVO4",
"formula_anonymous": "ABC2D4",
"energy": -103.37051107,
"energy_per_atom": -6.460656941875,
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"band_gap": 3.664,
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"total_magnetization": 0.0002411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.295000Z",
"spacegroup": 36
}
]
}