HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12132",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12130",
"results": [
{
"id": "mp-1196660",
"created_at": "2022-09-04T14:46:59.945906Z",
"structure_string": "B40 H32 N8 O64\n1.0\n7.715455 0.000000 0.000000\n0.000000 12.113388 0.000000\n0.000000 0.000000 14.970566\nB H N O\n40 32 8 64\ndirect\n0.051869 0.278902 0.370847 B\n0.551869 0.221098 0.629153 B\n0.948131 0.778902 0.129153 B\n0.448131 0.721098 0.870847 B\n0.948131 0.721098 0.629153 B\n0.448131 0.778902 0.370847 B\n0.051869 0.221098 0.870847 B\n0.551869 0.278902 0.129153 B\n0.911337 0.100512 0.417754 B\n0.411337 0.399488 0.582246 B\n0.088663 0.600512 0.082246 B\n0.588663 0.899488 0.917754 B\n0.088663 0.899488 0.582246 B\n0.588663 0.600512 0.417754 B\n0.911337 0.399488 0.917754 B\n0.411337 0.100512 0.082246 B\n0.989460 0.478638 0.346685 B\n0.489460 0.021362 0.653315 B\n0.010540 0.978638 0.153315 B\n0.510540 0.521362 0.846685 B\n0.010540 0.521362 0.653315 B\n0.510540 0.978638 0.346685 B\n0.989460 0.021362 0.846685 B\n0.489460 0.478638 0.153315 B\n0.201630 0.429028 0.455339 B\n0.701630 0.070972 0.544661 B\n0.798370 0.929028 0.044661 B\n0.298370 0.570972 0.955339 B\n0.798370 0.570972 0.544661 B\n0.298370 0.929028 0.455339 B\n0.201630 0.070972 0.955339 B\n0.701630 0.429028 0.044661 B\n0.074215 0.105851 0.283195 B\n0.574215 0.394149 0.716805 B\n0.925785 0.605851 0.216805 B\n0.425785 0.894149 0.783195 B\n0.925785 0.894149 0.716805 B\n0.425785 0.605851 0.283195 B\n0.074215 0.394149 0.783195 B\n0.574215 0.105851 0.216805 B\n0.635087 0.352023 0.339953 H\n0.135087 0.147977 0.660047 H\n0.364913 0.852023 0.160047 H\n0.864913 0.647977 0.839953 H\n0.364913 0.647977 0.660047 H\n0.864913 0.852023 0.339953 H\n0.635087 0.147977 0.839953 H\n0.135087 0.352023 0.160047 H\n0.513936 0.238364 0.339688 H\n0.013936 0.261636 0.660312 H\n0.486064 0.738364 0.160312 H\n0.986064 0.761636 0.839688 H\n0.486064 0.761636 0.660312 H\n0.986064 0.738364 0.339688 H\n0.513936 0.261636 0.839688 H\n0.013936 0.238364 0.160312 H\n0.481208 0.331987 0.419297 H\n0.981208 0.168013 0.580703 H\n0.518792 0.831987 0.080703 H\n0.018792 0.668013 0.919297 H\n0.518792 0.668013 0.580703 H\n0.018792 0.831987 0.419297 H\n0.481208 0.168013 0.919297 H\n0.981208 0.331987 0.080703 H\n0.665780 0.257395 0.419504 H\n0.165780 0.242605 0.580496 H\n0.334220 0.757395 0.080496 H\n0.834220 0.742605 0.919504 H\n0.334220 0.742605 0.580496 H\n0.834220 0.757395 0.419504 H\n0.665780 0.242605 0.919504 H\n0.165780 0.257395 0.080496 H\n0.573315 0.295511 0.380160 N\n0.073315 0.204489 0.619840 N\n0.426685 0.795511 0.119840 N\n0.926685 0.704489 0.880160 N\n0.426685 0.704489 0.619840 N\n0.926685 0.795511 0.380160 N\n0.573315 0.204489 0.880160 N\n0.073315 0.295511 0.119840 N\n0.814166 0.037788 0.477182 O\n0.314166 0.462212 0.522818 O\n0.185834 0.537788 0.022818 O\n0.685834 0.962212 0.977182 O\n0.185834 0.962212 0.522818 O\n0.685834 0.537788 0.477182 O\n0.814166 0.462212 0.977182 O\n0.314166 0.037788 0.022818 O\n0.928201 0.212091 0.425437 O\n0.428201 0.287909 0.574563 O\n0.071799 0.712091 0.074563 O\n0.571799 0.787909 0.925437 O\n0.071799 0.787909 0.574563 O\n0.571799 0.712091 0.425437 O\n0.928201 0.287909 0.925437 O\n0.428201 0.212091 0.074563 O\n0.128806 0.210592 0.299668 O\n0.628806 0.289408 0.700332 O\n0.871194 0.710592 0.200332 O\n0.371194 0.789408 0.799668 O\n0.871194 0.789408 0.700332 O\n0.371194 0.710592 0.299668 O\n0.128806 0.289408 0.799668 O\n0.628806 0.210592 0.200332 O\n0.955756 0.371379 0.327977 O\n0.455756 0.128621 0.672023 O\n0.044244 0.871379 0.172023 O\n0.544244 0.628621 0.827977 O\n0.044244 0.628621 0.672023 O\n0.544244 0.871379 0.327977 O\n0.955756 0.128621 0.827977 O\n0.455756 0.371379 0.172023 O\n0.188660 0.321153 0.430793 O\n0.688660 0.178847 0.569207 O\n0.811340 0.821153 0.069207 O\n0.311340 0.678847 0.930793 O\n0.811340 0.678847 0.569207 O\n0.311340 0.821153 0.430793 O\n0.188660 0.178847 0.930793 O\n0.688660 0.321153 0.069207 O\n0.593375 0.064781 0.301972 O\n0.093375 0.435219 0.698028 O\n0.406625 0.564781 0.198028 O\n0.906625 0.935219 0.801972 O\n0.406625 0.935219 0.698028 O\n0.906625 0.564781 0.301972 O\n0.593375 0.435219 0.801972 O\n0.093375 0.064781 0.198028 O\n0.988631 0.042806 0.347730 O\n0.488631 0.457194 0.652270 O\n0.011369 0.542806 0.152270 O\n0.511369 0.957194 0.847730 O\n0.011369 0.957194 0.652270 O\n0.511369 0.542806 0.347730 O\n0.988631 0.457194 0.847730 O\n0.488631 0.042806 0.152270 O\n0.393537 0.011025 0.412705 O\n0.893537 0.488975 0.587295 O\n0.606463 0.511025 0.087295 O\n0.106463 0.988975 0.912705 O\n0.606463 0.988975 0.587295 O\n0.106463 0.511025 0.412705 O\n0.393537 0.488975 0.912705 O\n0.893537 0.011025 0.087295 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"B",
"H",
"N",
"O"
],
"chemical_system": "B-H-N-O",
"density": 1.8997487575858045,
"density_atomic": 0.10291936572210937,
"volume": 1399.1535897025606,
"volume_molar": 5.85131934864452,
"formula_full": "B40 H32 N8 O64",
"formula_reduced": "B5H4NO8",
"formula_anonymous": "AB4C5D8",
"energy": -1074.77988454,
"energy_per_atom": -7.463749198194445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1027.92388454,
"band_gap": 5.7298,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.191000Z",
"spacegroup": 61
},
{
"id": "mp-1205690",
"created_at": "2022-09-04T14:46:56.676601Z",
"structure_string": "Sr8 Nb4 Cr4 O24\n1.0\n0.000000 0.000000 -8.016093\n8.016093 0.000000 0.000000\n4.008046 -8.016093 -4.008046\nSr Nb Cr O\n8 4 4 24\ndirect\n0.625000 0.625000 0.250000 Sr\n0.875000 0.375000 0.750000 Sr\n0.125000 0.125000 0.250000 Sr\n0.375000 0.875000 0.750000 Sr\n0.375000 0.375000 0.750000 Sr\n0.625000 0.125000 0.250000 Sr\n0.875000 0.875000 0.750000 Sr\n0.125000 0.625000 0.250000 Sr\n0.250000 0.750000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.750000 0.250000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.750000 0.750000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.250000 0.250000 0.500000 Cr\n0.500000 0.750171 0.000000 O\n0.750000 0.500171 0.500000 O\n0.000000 0.250171 0.000000 O\n0.250000 0.000171 0.500000 O\n0.500000 0.249829 0.000000 O\n0.750000 0.999829 0.500000 O\n0.000000 0.749829 0.000000 O\n0.250000 0.499829 0.500000 O\n0.375085 0.875085 0.249829 O\n0.625085 0.625085 0.749829 O\n0.875085 0.375085 0.249829 O\n0.125085 0.125085 0.749829 O\n0.624915 0.124915 0.750171 O\n0.874915 0.874915 0.250171 O\n0.124915 0.624915 0.750171 O\n0.374915 0.374915 0.250171 O\n0.749829 0.000000 0.000000 O\n0.999829 0.750000 0.500000 O\n0.249829 0.500000 0.000000 O\n0.499829 0.250000 0.500000 O\n0.250171 0.000000 0.000000 O\n0.500171 0.750000 0.500000 O\n0.750171 0.500000 0.000000 O\n0.000171 0.250000 0.500000 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Nb",
"Cr",
"O"
],
"chemical_system": "Cr-Nb-O-Sr",
"density": 5.366104692595314,
"density_atomic": 0.07765541591036396,
"volume": 515.0960757994159,
"volume_molar": 7.75495268346928,
"formula_full": "Sr8 Nb4 Cr4 O24",
"formula_reduced": "Sr2NbCrO6",
"formula_anonymous": "ABC2D6",
"energy": -335.46957798999995,
"energy_per_atom": -8.38673944975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.98557799,
"band_gap": 2.2687,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.066000Z",
"spacegroup": 225
},
{
"id": "mp-5259",
"created_at": "2022-09-04T14:46:59.182512Z",
"structure_string": "Rb2 Al2 F8\n1.0\n5.214932 0.000000 0.000000\n0.000000 5.214932 0.000000\n0.000000 0.000000 6.409506\nRb Al F\n2 2 8\ndirect\n0.500000 0.000000 0.500000 Rb\n0.000000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.278503 F\n0.000000 0.000000 0.721497 F\n0.500000 0.500000 0.721497 F\n0.000000 0.000000 0.278503 F\n0.215170 0.715170 0.000000 F\n0.284830 0.215170 0.000000 F\n0.715170 0.784830 0.000000 F\n0.784830 0.284830 0.000000 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"Al",
"F"
],
"chemical_system": "Al-F-Rb",
"density": 3.590352855536938,
"density_atomic": 0.06884293666900194,
"volume": 174.30982146645215,
"volume_molar": 8.747652339345372,
"formula_full": "Rb2 Al2 F8",
"formula_reduced": "RbAlF4",
"formula_anonymous": "ABC4",
"energy": -68.40635335,
"energy_per_atom": -5.700529445833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.71035335,
"band_gap": 6.9442,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.951000Z",
"spacegroup": 127
},
{
"id": "mp-1519478",
"created_at": "2022-09-04T14:47:00.418071Z",
"structure_string": "Na1 Li1 Hf1 W1 O6\n1.0\n-0.000000 -3.996928 -3.996928\n3.996928 -0.000000 -3.996928\n3.996928 -3.996928 0.000000\nNa Li Hf W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 W\n0.742812 0.257188 0.257188 O\n0.257188 0.742812 0.742812 O\n0.742812 0.257188 0.742812 O\n0.257188 0.742812 0.257188 O\n0.742812 0.742812 0.257188 O\n0.257188 0.257188 0.742812 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Li",
"Hf",
"W",
"O"
],
"chemical_system": "Hf-Li-Na-O-W",
"density": 6.348757745342167,
"density_atomic": 0.07830527683430252,
"volume": 127.70531443443394,
"volume_molar": 7.69059379324221,
"formula_full": "Na1 Li1 Hf1 W1 O6",
"formula_reduced": "NaLiHfWO6",
"formula_anonymous": "ABCDE6",
"energy": -83.09493585,
"energy_per_atom": -8.309493585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.53493585,
"band_gap": 2.4086,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.486000Z",
"spacegroup": 216
},
{
"id": "mp-29172",
"created_at": "2022-09-04T14:46:59.121841Z",
"structure_string": "Se4 F16\n1.0\n5.389344 0.000000 0.000000\n0.000000 5.778881 0.000000\n0.000000 0.000000 11.066188\nSe F\n4 16\ndirect\n0.340445 0.901319 0.123472 Se\n0.840445 0.598681 0.876528 Se\n0.659555 0.401319 0.376528 Se\n0.159555 0.098681 0.623472 Se\n0.160957 0.664381 0.047739 F\n0.660957 0.835619 0.952261 F\n0.839043 0.164381 0.452261 F\n0.339043 0.335619 0.547739 F\n0.278710 0.910038 0.515983 F\n0.778710 0.589962 0.484017 F\n0.721290 0.410038 0.984017 F\n0.221290 0.089962 0.015983 F\n0.407137 0.068470 0.722821 F\n0.907137 0.431530 0.277179 F\n0.592863 0.568470 0.777179 F\n0.092863 0.931530 0.222821 F\n0.013983 0.841171 0.697565 F\n0.513983 0.658829 0.302435 F\n0.986017 0.341171 0.802435 F\n0.486017 0.158829 0.197565 F\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Se",
"F"
],
"chemical_system": "F-Se",
"density": 2.9862976627761983,
"density_atomic": 0.05802996315395408,
"volume": 344.64953815220935,
"volume_molar": 10.377640158107976,
"formula_full": "Se4 F16",
"formula_reduced": "SeF4",
"formula_anonymous": "AB4",
"energy": -86.02869489,
"energy_per_atom": -4.3014347445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.63669489,
"band_gap": 4.1424,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.724000Z",
"spacegroup": 19
},
{
"id": "mp-7723",
"created_at": "2022-09-04T14:46:59.826060Z",
"structure_string": "Na1 Al1 F4\n1.0\n3.617876 0.000000 0.000000\n0.000000 3.617876 0.000000\n0.000000 0.000000 6.164089\nNa Al F\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n0.500000 0.500000 0.207732 F\n0.500000 0.500000 0.792268 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Na",
"Al",
"F"
],
"chemical_system": "Al-F-Na",
"density": 2.592522051096216,
"density_atomic": 0.07436609797181201,
"volume": 80.68192581886252,
"volume_molar": 8.097965234484473,
"formula_full": "Na1 Al1 F4",
"formula_reduced": "NaAlF4",
"formula_anonymous": "ABC4",
"energy": -33.77670143,
"energy_per_atom": -5.629450238333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.92870143,
"band_gap": 5.776199999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.409000Z",
"spacegroup": 123
},
{
"id": "mp-1080364",
"created_at": "2022-09-04T14:46:56.753500Z",
"structure_string": "Ce8 Se16\n1.0\n7.609486 0.000000 0.000000\n0.000000 13.575751 0.000000\n0.000000 0.000000 15.532657\nCe Se\n8 16\ndirect\n0.705553 0.660254 0.403957 Ce\n0.294447 0.660254 0.596043 Ce\n0.705553 0.339746 0.596043 Ce\n0.294447 0.339746 0.403957 Ce\n0.794447 0.839746 0.096043 Ce\n0.205553 0.839746 0.903957 Ce\n0.794447 0.160254 0.903957 Ce\n0.205553 0.160254 0.096043 Ce\n0.500000 0.779664 0.500000 Se\n0.500000 0.220336 0.500000 Se\n0.000000 0.720336 0.000000 Se\n0.000000 0.279664 0.000000 Se\n0.500000 0.500000 0.373940 Se\n0.500000 0.500000 0.626060 Se\n0.000000 0.000000 0.126060 Se\n0.000000 0.000000 0.873940 Se\n0.000000 0.631641 0.500000 Se\n0.000000 0.368359 0.500000 Se\n0.500000 0.868359 0.000000 Se\n0.500000 0.131641 0.000000 Se\n0.750000 0.750000 0.250000 Se\n0.250000 0.750000 0.750000 Se\n0.750000 0.250000 0.750000 Se\n0.250000 0.250000 0.250000 Se\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 2.4674188163868362,
"density_atomic": 0.014957062332693826,
"volume": 1604.5931658344239,
"volume_molar": 40.262857946620514,
"formula_full": "Ce8 Se16",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -137.12302587,
"energy_per_atom": -5.71345941125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.57102587,
"band_gap": 0.7438,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.590000Z",
"spacegroup": 48
},
{
"id": "mp-1522202",
"created_at": "2022-09-04T14:46:59.341408Z",
"structure_string": "Ba1 Ca1 Y1 Nb1 O6\n1.0\n0.000000 -4.236542 -4.236542\n4.236542 -0.000000 -4.236542\n4.236542 -4.236542 -0.000000\nBa Ca Y Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Nb\n0.762631 0.237369 0.237369 O\n0.237369 0.762631 0.762631 O\n0.762631 0.237369 0.762631 O\n0.237369 0.762631 0.237369 O\n0.762631 0.762631 0.237369 O\n0.237369 0.237369 0.762631 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Y",
"Nb",
"O"
],
"chemical_system": "Ba-Ca-Nb-O-Y",
"density": 4.970496934347071,
"density_atomic": 0.06575601041675917,
"volume": 152.07735287801628,
"volume_molar": 9.158312254396051,
"formula_full": "Ba1 Ca1 Y1 Nb1 O6",
"formula_reduced": "BaCaYNbO6",
"formula_anonymous": "ABCDE6",
"energy": -83.65303099,
"energy_per_atom": -8.365303099,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.53103099,
"band_gap": 2.8545,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.376000Z",
"spacegroup": 216
},
{
"id": "mp-11180",
"created_at": "2022-09-04T14:46:59.494035Z",
"structure_string": "Na2 C2\n1.0\n-2.088201 2.717201 3.188368\n2.088201 -2.717201 3.188368\n2.088201 2.717201 -3.188368\nNa C\n2 2\ndirect\n0.244975 0.244975 0.000000 Na\n0.755025 0.755025 0.000000 Na\n0.616293 0.000000 0.616293 C\n0.383707 0.000000 0.383707 C\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"C"
],
"chemical_system": "C-Na",
"density": 1.6063140657408086,
"density_atomic": 0.055276112640750164,
"volume": 72.36398887159,
"volume_molar": 10.894653173494714,
"formula_full": "Na2 C2",
"formula_reduced": "NaC",
"formula_anonymous": "AB",
"energy": -20.18109127,
"energy_per_atom": -5.0452728175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.18109127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.119000Z",
"spacegroup": 71
},
{
"id": "mp-673073",
"created_at": "2022-09-04T14:46:57.235807Z",
"structure_string": "Li4 Sb4 P8 O28\n1.0\n5.138755 0.000000 0.000000\n0.000000 9.029090 0.000000\n0.000000 6.209144 12.825039\nLi Sb P O\n4 4 8 28\ndirect\n0.726238 0.577036 0.294392 Li\n0.273762 0.422964 0.705608 Li\n0.226238 0.422964 0.205608 Li\n0.773762 0.577036 0.794392 Li\n0.777453 0.733440 0.029035 Sb\n0.277453 0.266560 0.470965 Sb\n0.222547 0.266560 0.970965 Sb\n0.722547 0.733440 0.529035 Sb\n0.753376 0.197390 0.340992 P\n0.784397 0.322097 0.617325 P\n0.284397 0.677903 0.882675 P\n0.253376 0.802610 0.159008 P\n0.215603 0.677903 0.382675 P\n0.746624 0.197390 0.840992 P\n0.246624 0.802610 0.659008 P\n0.715603 0.322097 0.117325 P\n0.422142 0.350191 0.106749 O\n0.223610 0.822485 0.767097 O\n0.276390 0.822485 0.267097 O\n0.981295 0.720091 0.165316 O\n0.964247 0.324191 0.334640 O\n0.726505 0.029760 0.929481 O\n0.535753 0.324191 0.834640 O\n0.864040 0.473484 0.115544 O\n0.169931 0.738098 0.959104 O\n0.035753 0.675809 0.665360 O\n0.018705 0.279909 0.834684 O\n0.364040 0.526516 0.384456 O\n0.226505 0.970240 0.570519 O\n0.330069 0.738098 0.459104 O\n0.481295 0.279909 0.334684 O\n0.635960 0.473484 0.615544 O\n0.922142 0.649809 0.393251 O\n0.773495 0.029760 0.429481 O\n0.830069 0.261902 0.040896 O\n0.518705 0.720091 0.665316 O\n0.464247 0.675809 0.165360 O\n0.669931 0.261902 0.540896 O\n0.273495 0.970240 0.070519 O\n0.577858 0.649809 0.893251 O\n0.776390 0.177515 0.232903 O\n0.723610 0.177515 0.732903 O\n0.077858 0.350191 0.606749 O\n0.135960 0.526516 0.884456 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Sb",
"P",
"O"
],
"chemical_system": "Li-O-P-Sb",
"density": 3.3781663630084733,
"density_atomic": 0.07394215227820077,
"volume": 595.0597682693076,
"volume_molar": 8.144394738933528,
"formula_full": "Li4 Sb4 P8 O28",
"formula_reduced": "LiSbP2O7",
"formula_anonymous": "ABC2D7",
"energy": -315.04834842,
"energy_per_atom": -7.160189736818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.81234842,
"band_gap": 3.963600000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.406000Z",
"spacegroup": 14
},
{
"id": "mp-28473",
"created_at": "2022-09-04T14:46:41.813761Z",
"structure_string": "C2 Cl2 F6\n1.0\n3.746754 -4.931268 0.000000\n3.746754 4.931268 0.000000\n0.000000 0.000000 4.894075\nC Cl F\n2 2 6\ndirect\n0.689637 0.310363 0.001557 C\n0.310363 0.689637 0.501557 C\n0.861670 0.138330 0.092727 Cl\n0.138330 0.861670 0.592727 Cl\n0.675432 0.324568 0.727022 F\n0.324568 0.675432 0.227022 F\n0.772809 0.519515 0.102097 F\n0.227191 0.480485 0.602097 F\n0.480485 0.227191 0.102097 F\n0.519515 0.772809 0.602097 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"C",
"Cl",
"F"
],
"chemical_system": "C-Cl-F",
"density": 1.918271964625471,
"density_atomic": 0.055294966389963576,
"volume": 180.84828787987237,
"volume_molar": 10.890938458175937,
"formula_full": "C2 Cl2 F6",
"formula_reduced": "CClF3",
"formula_anonymous": "ABC3",
"energy": -51.48228850000001,
"energy_per_atom": -5.148228850000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.4822885,
"band_gap": 6.616,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.700000Z",
"spacegroup": 36
},
{
"id": "mp-22858",
"created_at": "2022-09-04T14:46:59.398519Z",
"structure_string": "Tl2 I2\n1.0\n2.370204 -6.679171 0.000000\n2.370204 6.679171 0.000000\n0.000000 0.000000 5.307803\nTl I\n2 2\ndirect\n0.386013 0.613987 0.750000 Tl\n0.613987 0.386013 0.250000 Tl\n0.132584 0.867416 0.750000 I\n0.867416 0.132584 0.250000 I\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tl",
"I"
],
"chemical_system": "I-Tl",
"density": 6.5468353130527115,
"density_atomic": 0.023801641576667237,
"volume": 168.05563545336312,
"volume_molar": 25.301367305284977,
"formula_full": "Tl2 I2",
"formula_reduced": "TlI",
"formula_anonymous": "AB",
"energy": -11.16279584,
"energy_per_atom": -2.79069896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.40479584,
"band_gap": 2.1452,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.565000Z",
"spacegroup": 63
}
]
}