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"results": [
{
"id": "mp-753819",
"created_at": "2022-09-04T14:41:13.964314Z",
"structure_string": "Mn4 Tl4 O12\n1.0\n5.566925 0.037525 0.000113\n0.045281 7.933507 -0.000904\n0.000109 -0.000648 5.489055\nMn Tl O\n4 4 12\ndirect\n0.999982 0.500128 0.499568 Mn\n0.999847 0.999893 0.500215 Mn\n0.500053 0.499989 0.999647 Mn\n0.500113 0.999808 0.000340 Mn\n0.030960 0.253333 0.998672 Tl\n0.469052 0.746756 0.498590 Tl\n0.530967 0.253293 0.501439 Tl\n0.969055 0.746677 0.001333 Tl\n0.034563 0.734359 0.606128 O\n0.197732 0.043649 0.802931 O\n0.197417 0.561373 0.190930 O\n0.302833 0.438592 0.691616 O\n0.302256 0.956339 0.302950 O\n0.465486 0.265696 0.106319 O\n0.534525 0.734332 0.893673 O\n0.697666 0.043639 0.697341 O\n0.697052 0.561474 0.308282 O\n0.802676 0.438697 0.808884 O\n0.802323 0.956294 0.197268 O\n0.965440 0.265679 0.393873 O\n",
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"elements": [
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"density": 8.420498896198211,
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"volume": 242.41609277219445,
"volume_molar": 7.299319165816869,
"formula_full": "Mn4 Tl4 O12",
"formula_reduced": "MnTlO3",
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"energy": -135.41398344,
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"updated_at": "2021-11-28T01:35:18.213000Z",
"spacegroup": 14
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{
"id": "mp-753821",
"created_at": "2022-09-04T14:41:13.813893Z",
"structure_string": "Pr6 Ga2 O12\n1.0\n4.684283 -5.861826 0.000000\n4.684283 5.861826 0.000000\n0.000000 0.000000 5.672842\nPr Ga O\n6 2 12\ndirect\n0.086455 0.298972 0.472827 Pr\n0.298972 0.086455 0.972827 Pr\n0.603559 0.396441 0.428843 Pr\n0.396441 0.603559 0.928843 Pr\n0.701028 0.913545 0.472827 Pr\n0.913545 0.701028 0.972827 Pr\n0.806751 0.193249 0.008142 Ga\n0.193249 0.806751 0.508142 Ga\n0.326542 0.354093 0.202391 O\n0.354093 0.326542 0.702391 O\n0.585012 0.108307 0.175166 O\n0.108307 0.585012 0.675166 O\n0.956022 0.043978 0.138539 O\n0.784746 0.215254 0.682507 O\n0.043978 0.956022 0.638539 O\n0.215254 0.784746 0.182507 O\n0.891693 0.414988 0.175166 O\n0.414988 0.891693 0.675166 O\n0.645907 0.673458 0.202391 O\n0.673458 0.645907 0.702391 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Pr",
"Ga",
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],
"chemical_system": "Ga-O-Pr",
"density": 6.273014379011475,
"density_atomic": 0.06419826104114704,
"volume": 311.5349181682859,
"volume_molar": 9.380535644322496,
"formula_full": "Pr6 Ga2 O12",
"formula_reduced": "Pr3GaO6",
"formula_anonymous": "AB3C6",
"energy": -162.50874449000003,
"energy_per_atom": -8.1254372245,
"energy_above_hull": null,
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"energy_uncorrected": -154.26474449,
"band_gap": 3.6286,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.689000Z",
"spacegroup": 36
},
{
"id": "mp-753822",
"created_at": "2022-09-04T14:47:22.873024Z",
"structure_string": "La8 Se8 O4\n1.0\n7.509105 0.000000 0.000000\n0.000000 7.494881 0.000000\n0.000000 1.545432 8.904338\nLa Se O\n8 8 4\ndirect\n0.447472 0.245060 0.142612 La\n0.052528 0.745060 0.142612 La\n0.851660 0.324907 0.426097 La\n0.648340 0.824907 0.426097 La\n0.351660 0.175093 0.573903 La\n0.148340 0.675093 0.573903 La\n0.947472 0.254940 0.857388 La\n0.552528 0.754940 0.857388 La\n0.776993 0.471418 0.078646 Se\n0.723007 0.971418 0.078646 Se\n0.129476 0.065917 0.320121 Se\n0.370524 0.565917 0.320121 Se\n0.629476 0.434083 0.679879 Se\n0.870524 0.934083 0.679879 Se\n0.276993 0.028582 0.921354 Se\n0.223007 0.528582 0.921354 Se\n0.583689 0.148791 0.385442 O\n0.916311 0.648791 0.385442 O\n0.083689 0.351209 0.614558 O\n0.416311 0.851209 0.614558 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Se",
"O"
],
"chemical_system": "La-O-Se",
"density": 5.9873382420475485,
"density_atomic": 0.03990942216079804,
"volume": 501.1347926667168,
"volume_molar": 15.089521305861922,
"formula_full": "La8 Se8 O4",
"formula_reduced": "La2Se2O",
"formula_anonymous": "AB2C2",
"energy": -145.35324602,
"energy_per_atom": -7.267662301,
"energy_above_hull": null,
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"energy_uncorrected": -138.82924602,
"band_gap": 2.0543000000000005,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.109000Z",
"spacegroup": 14
},
{
"id": "mp-753823",
"created_at": "2022-09-04T14:39:17.824565Z",
"structure_string": "Ce1 Th3 O8\n1.0\n3.947477 -5.582963 0.000000\n3.947477 5.582963 0.000000\n0.000000 0.000000 3.948701\nCe Th O\n1 3 8\ndirect\n0.500000 0.500000 0.000000 Ce\n0.500000 0.000000 0.500000 Th\n0.000000 0.500000 0.500000 Th\n0.000000 0.000000 0.000000 Th\n0.125256 0.874744 0.500000 O\n0.623443 0.871566 0.000000 O\n0.377237 0.622763 0.500000 O\n0.128434 0.376557 0.000000 O\n0.871566 0.623443 0.000000 O\n0.622763 0.377237 0.500000 O\n0.376557 0.128434 0.000000 O\n0.874744 0.125256 0.500000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Th",
"O"
],
"chemical_system": "Ce-O-Th",
"density": 9.199390466350874,
"density_atomic": 0.06894656638933781,
"volume": 174.04782614171967,
"volume_molar": 8.73450423331203,
"formula_full": "Ce1 Th3 O8",
"formula_reduced": "CeTh3O8",
"formula_anonymous": "AB3C8",
"energy": -118.79084169,
"energy_per_atom": -9.8992368075,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.396000Z",
"spacegroup": 65
},
{
"id": "mp-753824",
"created_at": "2022-09-04T14:47:22.601143Z",
"structure_string": "Li8 Cr2 F12\n1.0\n4.960182 0.000000 0.000000\n0.000000 4.969135 0.000000\n0.000000 4.474616 9.338532\nLi Cr F\n8 2 12\ndirect\n0.514613 0.130101 0.358979 Li\n0.985291 0.745839 0.751251 Li\n0.014613 0.869899 0.141021 Li\n0.514709 0.745839 0.251251 Li\n0.485291 0.254161 0.748749 Li\n0.985387 0.130101 0.858979 Li\n0.014709 0.254161 0.248749 Li\n0.485387 0.869899 0.641021 Li\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.722634 0.097225 0.188218 F\n0.698401 0.462707 0.829942 F\n0.706574 0.784355 0.505645 F\n0.206574 0.215645 0.994355 F\n0.222634 0.902775 0.311782 F\n0.198401 0.537293 0.670058 F\n0.801599 0.462707 0.329942 F\n0.777366 0.097225 0.688218 F\n0.793426 0.784355 0.005645 F\n0.293426 0.215645 0.494355 F\n0.301599 0.537293 0.170058 F\n0.277366 0.902775 0.811782 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Cr",
"F"
],
"chemical_system": "Cr-F-Li",
"density": 2.7955350973519737,
"density_atomic": 0.09557969973043001,
"volume": 230.17439960627738,
"volume_molar": 6.300648335352232,
"formula_full": "Li8 Cr2 F12",
"formula_reduced": "Li4CrF6",
"formula_anonymous": "AB4C6",
"energy": -124.18198603,
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"updated_at": "2021-11-28T01:38:07.062000Z",
"spacegroup": 14
},
{
"id": "mp-753826",
"created_at": "2022-09-04T14:42:56.703303Z",
"structure_string": "Li4 Cu4 S4\n1.0\n3.711454 0.000000 0.000000\n0.000000 3.722096 0.000000\n0.000000 0.000000 12.249916\nLi Cu S\n4 4 4\ndirect\n0.250000 0.264076 0.078437 Li\n0.750000 0.764076 0.421563 Li\n0.250000 0.235924 0.578437 Li\n0.750000 0.735924 0.921563 Li\n0.250000 0.779681 0.250143 Cu\n0.750000 0.279681 0.249857 Cu\n0.250000 0.720319 0.750143 Cu\n0.750000 0.220319 0.749857 Cu\n0.750000 0.764301 0.123129 S\n0.250000 0.264301 0.376871 S\n0.750000 0.735699 0.623129 S\n0.250000 0.235699 0.876871 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Cu",
"S"
],
"chemical_system": "Cu-Li-S",
"density": 4.025209232757741,
"density_atomic": 0.07091146909810345,
"volume": 169.22509366430464,
"volume_molar": 8.492477784755222,
"formula_full": "Li4 Cu4 S4",
"formula_reduced": "LiCuS",
"formula_anonymous": "ABC",
"energy": -51.17416482,
"energy_per_atom": -4.264513735,
"energy_above_hull": null,
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"energy_uncorrected": -49.16216482,
"band_gap": 1.0759999999999996,
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"total_magnetization": 6.64e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.534000Z",
"spacegroup": 62
},
{
"id": "mp-753827",
"created_at": "2022-09-04T14:47:17.783042Z",
"structure_string": "Li3 Mn4 Cu1 O8\n1.0\n3.077152 5.143221 0.000000\n-3.077152 5.143221 0.000000\n0.000000 3.664305 4.948311\nLi Mn Cu O\n3 4 1 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Cu\n0.261099 0.261099 0.196448 O\n0.769903 0.255855 0.242472 O\n0.255855 0.769903 0.242472 O\n0.745521 0.745521 0.273391 O\n0.254479 0.254479 0.726609 O\n0.744145 0.230097 0.757528 O\n0.230097 0.744145 0.757528 O\n0.738901 0.738901 0.803553 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Mn-O",
"density": 4.581194266912584,
"density_atomic": 0.10215246821714694,
"volume": 156.62861876218767,
"volume_molar": 5.895247432689194,
"formula_full": "Li3 Mn4 Cu1 O8",
"formula_reduced": "Li3Mn4CuO8",
"formula_anonymous": "AB3C4D8",
"energy": -116.95064224,
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"updated_at": "2021-11-28T01:38:04.780000Z",
"spacegroup": 12
},
{
"id": "mp-753828",
"created_at": "2022-09-04T14:40:34.705939Z",
"structure_string": "Li8 Co4 Si4 O16\n1.0\n0.006020 -5.455644 -4.993592\n-0.036329 5.458018 -4.994870\n6.204203 0.016574 4.975813\nLi Co Si O\n8 4 4 16\ndirect\n0.545130 0.213374 0.251323 Li\n0.045156 0.713290 0.251326 Li\n0.462006 0.794085 0.249009 Li\n0.962026 0.294180 0.249013 Li\n0.793884 0.461826 0.747823 Li\n0.293795 0.961892 0.747833 Li\n0.714034 0.045952 0.752436 Li\n0.213954 0.545907 0.752442 Li\n0.332995 0.173645 0.499711 Co\n0.673910 0.833434 0.000748 Co\n0.833008 0.673609 0.499684 Co\n0.173938 0.333475 0.000754 Co\n0.914005 0.087180 0.500660 Si\n0.413981 0.587111 0.500414 Si\n0.586692 0.413576 0.999874 Si\n0.086739 0.913671 0.999732 Si\n0.610360 0.495049 0.499630 O\n0.110342 0.994987 0.499710 O\n0.495114 0.610686 0.000624 O\n0.995348 0.110692 0.000531 O\n0.748522 0.921699 0.500581 O\n0.248571 0.421711 0.500519 O\n0.921254 0.748134 0.999764 O\n0.421217 0.248044 0.999812 O\n0.322514 0.003815 0.218053 O\n0.822436 0.503791 0.218124 O\n0.785708 0.104883 0.282466 O\n0.285660 0.604554 0.282172 O\n0.004722 0.322844 0.719357 O\n0.504617 0.822935 0.719156 O\n0.604010 0.285577 0.781335 O\n0.103852 0.785594 0.781092 O\n",
"nsites": 32,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.246784757467026,
"density_atomic": 0.09485893026921037,
"volume": 337.3430409681382,
"volume_molar": 6.348522740989297,
"formula_full": "Li8 Co4 Si4 O16",
"formula_reduced": "Li2CoSiO4",
"formula_anonymous": "ABC2D4",
"energy": -224.88932282,
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"updated_at": "2021-11-28T01:35:07.215000Z",
"spacegroup": 31
},
{
"id": "mp-753829",
"created_at": "2022-09-04T14:47:25.691001Z",
"structure_string": "Cr4 O6\n1.0\n2.564039 -4.440977 -0.000013\n5.128194 0.000091 0.000113\n2.564222 1.480461 4.793805\nCr O\n4 6\ndirect\n0.000708 0.998580 0.002128 Cr\n0.500465 0.999059 0.501420 Cr\n0.685256 0.629498 0.055750 Cr\n0.313464 0.373071 0.940399 Cr\n0.609807 0.502954 0.779798 O\n0.114499 0.170642 0.220303 O\n0.714855 0.894169 0.220309 O\n0.282741 0.107477 0.779796 O\n0.887238 0.830027 0.779799 O\n0.390969 0.494524 0.220298 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.623540702419221,
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"volume": 109.17433767419942,
"volume_molar": 6.574632288537999,
"formula_full": "Cr4 O6",
"formula_reduced": "Cr2O3",
"formula_anonymous": "A2B3",
"energy": -91.34396397,
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"updated_at": "2021-11-28T01:38:08.776000Z",
"spacegroup": 148
},
{
"id": "mp-753830",
"created_at": "2022-09-04T14:43:06.552830Z",
"structure_string": "Tm4 Sb4 O14\n1.0\n-3.769080 3.832136 5.276851\n3.769080 -3.832136 5.276851\n3.769080 3.832136 -5.276851\nTm Sb O\n4 4 14\ndirect\n0.741828 0.000000 0.741828 Tm\n0.738517 0.541322 0.779839 Tm\n0.241828 0.500000 0.741828 Tm\n0.238517 0.458678 0.197195 Tm\n0.264808 0.000000 0.264808 Sb\n0.733301 0.993165 0.226465 Sb\n0.764808 0.500000 0.264808 Sb\n0.233301 0.006835 0.740136 Sb\n0.102675 0.085416 0.933770 O\n0.348354 0.331095 0.933770 O\n0.364656 0.370507 0.498893 O\n0.605825 0.046529 0.422449 O\n0.983121 0.002519 0.485641 O\n0.875920 0.316624 0.422449 O\n0.628386 0.634237 0.498893 O\n0.864656 0.365763 0.994149 O\n0.105825 0.683376 0.559295 O\n0.483121 0.997481 0.980602 O\n0.375920 0.953471 0.559295 O\n0.128386 0.629493 0.994149 O\n0.602675 0.668905 0.017259 O\n0.848354 0.914584 0.017259 O\n",
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"formula_full": "Tm4 Sb4 O14",
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"energy": -165.1618988,
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"spacegroup": 46
},
{
"id": "mp-753831",
"created_at": "2022-09-04T14:44:50.937134Z",
"structure_string": "Cu12 O6 F12\n1.0\n2.633188 4.511867 0.000000\n-2.633188 4.511867 0.000000\n0.000000 0.461998 13.951700\nCu O F\n12 6 12\ndirect\n0.046061 0.938512 0.652442 Cu\n0.938512 0.046061 0.152442 Cu\n0.416865 0.310340 0.817463 Cu\n0.363856 0.332270 0.514788 Cu\n0.310340 0.416865 0.317463 Cu\n0.332270 0.363856 0.014788 Cu\n0.667730 0.636144 0.985212 Cu\n0.689660 0.583135 0.682537 Cu\n0.636144 0.667730 0.485212 Cu\n0.583135 0.689660 0.182537 Cu\n0.061488 0.953939 0.847558 Cu\n0.953939 0.061488 0.347558 Cu\n0.376682 0.607815 0.911791 O\n0.607815 0.376682 0.411791 O\n0.392185 0.623318 0.588209 O\n0.623318 0.392185 0.088209 O\n0.775437 0.224563 0.750000 O\n0.224563 0.775437 0.250000 O\n0.019445 0.628468 0.736790 F\n0.628468 0.019445 0.236790 F\n0.732037 0.940124 0.917955 F\n0.940124 0.732037 0.417955 F\n0.686940 0.904596 0.585976 F\n0.904596 0.686940 0.085976 F\n0.095404 0.313060 0.914024 F\n0.313060 0.095404 0.414024 F\n0.059876 0.267963 0.582045 F\n0.267963 0.059876 0.082045 F\n0.371532 0.980555 0.763210 F\n0.980555 0.371532 0.263210 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "Cu-F-O",
"density": 5.442459850743682,
"density_atomic": 0.09049528946340449,
"volume": 331.5089677914312,
"volume_molar": 6.65464555747435,
"formula_full": "Cu12 O6 F12",
"formula_reduced": "Cu2OF2",
"formula_anonymous": "AB2C2",
"energy": -143.34896382,
"energy_per_atom": -4.7782987939999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.68296382,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.6239808,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.435000Z",
"spacegroup": 15
},
{
"id": "mp-753832",
"created_at": "2022-09-04T14:40:34.411781Z",
"structure_string": "Bi4 O3 F7\n1.0\n3.945747 0.000000 0.000000\n0.000000 5.763708 0.000000\n0.000000 0.167012 8.458274\nBi O F\n4 3 7\ndirect\n0.500000 0.774259 0.888956 Bi\n0.500000 0.771282 0.373587 Bi\n0.000000 0.257697 0.621469 Bi\n0.000000 0.200875 0.124617 Bi\n0.500000 0.953040 0.127481 O\n0.000000 0.028543 0.885738 O\n0.000000 0.030376 0.368837 O\n0.500000 0.965521 0.628574 F\n0.500000 0.374365 0.766153 F\n0.500000 0.360563 0.460056 F\n0.500000 0.423749 0.111113 F\n0.000000 0.554131 0.941353 F\n0.000000 0.646339 0.598312 F\n0.000000 0.572861 0.277405 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Bi",
"O",
"F"
],
"chemical_system": "Bi-F-O",
"density": 8.77845469199235,
"density_atomic": 0.07278050763848178,
"volume": 192.35919690944388,
"volume_molar": 8.274386859065915,
"formula_full": "Bi4 O3 F7",
"formula_reduced": "Bi4O3F7",
"formula_anonymous": "A3B4C7",
"energy": -76.01944849,
"energy_per_atom": -5.429960606428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.72444849,
"band_gap": 0.1560000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.000445,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.893000Z",
"spacegroup": 6
}
]
}