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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=1771",
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"results": [
{
"id": "mp-865956",
"created_at": "2022-09-04T14:43:06.969797Z",
"structure_string": "Ir2 Cl6\n1.0\n4.829472 -8.364892 0.000000\n4.829472 8.364892 0.000000\n0.000000 0.000000 3.393319\nIr Cl\n2 6\ndirect\n0.333333 0.666667 0.750000 Ir\n0.666667 0.333333 0.250000 Ir\n0.231024 0.462048 0.250000 Cl\n0.537952 0.768976 0.250000 Cl\n0.231024 0.768976 0.250000 Cl\n0.768976 0.537952 0.750000 Cl\n0.462048 0.231024 0.750000 Cl\n0.768976 0.231024 0.750000 Cl\n",
"nsites": 8,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-Ir",
"density": 3.6167568574326068,
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"volume": 274.1666813074675,
"volume_molar": 20.63837933169538,
"formula_full": "Ir2 Cl6",
"formula_reduced": "IrCl3",
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"energy": -32.66601526,
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"spacegroup": 194
},
{
"id": "mp-1209488",
"created_at": "2022-09-04T14:42:49.006576Z",
"structure_string": "Rb8 Pr4 Br20\n1.0\n8.783487 0.000000 0.000000\n0.000000 9.453188 0.000000\n0.000000 0.000000 14.106720\nRb Pr Br\n8 4 20\ndirect\n0.947477 0.005060 0.827888 Rb\n0.052523 0.994940 0.172112 Rb\n0.447477 0.994940 0.672112 Rb\n0.052523 0.505060 0.172112 Rb\n0.552523 0.005060 0.327888 Rb\n0.947477 0.494940 0.827888 Rb\n0.552523 0.494940 0.327888 Rb\n0.447477 0.505060 0.672112 Rb\n0.924618 0.750000 0.504634 Pr\n0.075382 0.250000 0.495366 Pr\n0.424618 0.250000 0.995366 Pr\n0.575382 0.750000 0.004634 Pr\n0.122096 0.750000 0.674916 Br\n0.877904 0.250000 0.325084 Br\n0.622096 0.250000 0.825084 Br\n0.377904 0.750000 0.174916 Br\n0.839158 0.042318 0.574346 Br\n0.160842 0.957682 0.425654 Br\n0.339158 0.957682 0.925654 Br\n0.160842 0.542318 0.425654 Br\n0.660842 0.042318 0.074346 Br\n0.839158 0.457682 0.574346 Br\n0.660842 0.457682 0.074346 Br\n0.339158 0.542318 0.925654 Br\n0.584730 0.750000 0.508783 Br\n0.415270 0.250000 0.491217 Br\n0.084730 0.250000 0.991217 Br\n0.915270 0.750000 0.008783 Br\n0.660551 0.750000 0.800709 Br\n0.339449 0.250000 0.199291 Br\n0.160551 0.250000 0.699291 Br\n0.839449 0.750000 0.300709 Br\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Rb",
"Pr",
"Br"
],
"chemical_system": "Br-Pr-Rb",
"density": 4.033937915230114,
"density_atomic": 0.02731987287902412,
"volume": 1171.3085248126915,
"volume_molar": 22.04307753065619,
"formula_full": "Rb8 Pr4 Br20",
"formula_reduced": "Rb2PrBr5",
"formula_anonymous": "AB2C5",
"energy": -130.6649558,
"energy_per_atom": -4.08327986875,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -119.9849558,
"band_gap": 3.9918,
"is_gap_direct": false,
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"total_magnetization": 0.0080314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.939000Z",
"spacegroup": 62
},
{
"id": "mp-1120803",
"created_at": "2022-09-04T14:42:43.186883Z",
"structure_string": "K2 Sr1 Cl4\n1.0\n9.110901 -2.664875 0.000000\n9.110901 2.664875 0.000000\n8.331444 0.000000 4.549409\nK Sr Cl\n2 1 4\ndirect\n0.770129 0.770129 0.770129 K\n0.229871 0.229871 0.229871 K\n0.000000 0.000000 0.000000 Sr\n0.890338 0.890338 0.890338 Cl\n0.109662 0.109662 0.109662 Cl\n0.640395 0.640395 0.640395 Cl\n0.359605 0.359605 0.359605 Cl\n",
"nsites": 7,
"nelements": 3,
"elements": [
"K",
"Sr",
"Cl"
],
"chemical_system": "Cl-K-Sr",
"density": 2.312345145155087,
"density_atomic": 0.0316865452960069,
"volume": 220.9139536862711,
"volume_molar": 19.005356070669222,
"formula_full": "K2 Sr1 Cl4",
"formula_reduced": "K2SrCl4",
"formula_anonymous": "AB2C4",
"energy": -28.58320377,
"energy_per_atom": -4.083314824285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -26.12720377,
"band_gap": 4.7457,
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"total_magnetization": 0.0003833,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.566000Z",
"spacegroup": 166
},
{
"id": "mp-1212643",
"created_at": "2022-09-04T14:45:56.406225Z",
"structure_string": "H4 Pb12 Cl16 O4 F4\n1.0\n7.868862 0.000000 0.000000\n0.000000 7.314037 0.000000\n0.000000 3.456085 16.780227\nH Pb Cl O F\n4 12 16 4 4\ndirect\n0.889443 0.986970 0.252237 H\n0.110557 0.013030 0.747763 H\n0.389443 0.013030 0.247763 H\n0.610557 0.986970 0.752237 H\n0.881934 0.658102 0.182853 Pb\n0.118066 0.341898 0.817147 Pb\n0.381934 0.341898 0.317147 Pb\n0.618066 0.658102 0.682853 Pb\n0.857919 0.252271 0.044483 Pb\n0.142081 0.747729 0.955517 Pb\n0.357919 0.747729 0.455517 Pb\n0.642081 0.252271 0.544483 Pb\n0.876960 0.719162 0.450771 Pb\n0.123040 0.280838 0.549229 Pb\n0.376960 0.280838 0.049229 Pb\n0.623040 0.719162 0.950771 Pb\n0.634094 0.923146 0.096150 Cl\n0.365906 0.076854 0.903850 Cl\n0.134094 0.076854 0.403850 Cl\n0.865906 0.923146 0.596150 Cl\n0.131269 0.917724 0.098882 Cl\n0.868731 0.082276 0.901118 Cl\n0.631269 0.082276 0.401118 Cl\n0.368731 0.917724 0.598882 Cl\n0.624976 0.643844 0.324575 Cl\n0.375024 0.356156 0.675425 Cl\n0.124976 0.356156 0.175425 Cl\n0.875024 0.643844 0.824575 Cl\n0.636041 0.349168 0.179037 Cl\n0.363959 0.650832 0.820963 Cl\n0.136041 0.650832 0.320963 Cl\n0.863959 0.349168 0.679037 Cl\n0.385544 0.598662 0.019316 O\n0.614456 0.401338 0.980684 O\n0.885544 0.401338 0.480684 O\n0.114456 0.598662 0.519316 O\n0.879379 0.614289 0.038512 F\n0.120621 0.385711 0.961488 F\n0.379379 0.385711 0.461488 F\n0.620621 0.614289 0.538512 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Pb",
"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-H-O-Pb",
"density": 5.498142080775664,
"density_atomic": 0.04141837709007289,
"volume": 965.7548849152555,
"volume_molar": 14.539779641543172,
"formula_full": "H4 Pb12 Cl16 O4 F4",
"formula_reduced": "HPb3Cl4OF",
"formula_anonymous": "ABCD3E4",
"energy": -163.33310472999997,
"energy_per_atom": -4.083327618249999,
"energy_above_hull": null,
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"energy_uncorrected": -148.91310473,
"band_gap": 0.0,
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"total_magnetization": 7.8250928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.800000Z",
"spacegroup": 14
},
{
"id": "mp-8017",
"created_at": "2022-09-04T14:46:20.484841Z",
"structure_string": "Al2 Cu2 Te4\n1.0\n-3.042325 3.042325 6.046239\n3.042325 -3.042325 6.046239\n3.042325 3.042325 -6.046239\nAl Cu Te\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.750000 0.250000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.375000 0.366213 0.491213 Te\n0.633787 0.125000 0.008787 Te\n0.116213 0.625000 0.991213 Te\n0.875000 0.883787 0.508787 Te\n",
"nsites": 8,
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"elements": [
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"Cu",
"Te"
],
"chemical_system": "Al-Cu-Te",
"density": 5.129281725429765,
"density_atomic": 0.035738265668962696,
"volume": 223.8496986424188,
"volume_molar": 16.850679928852834,
"formula_full": "Al2 Cu2 Te4",
"formula_reduced": "AlCuTe2",
"formula_anonymous": "ABC2",
"energy": -32.66678639,
"energy_per_atom": -4.08334829875,
"energy_above_hull": null,
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"energy_uncorrected": -30.97878639,
"band_gap": 1.0186000000000002,
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"updated_at": "2021-11-28T01:37:26.754000Z",
"spacegroup": 122
},
{
"id": "mp-1211069",
"created_at": "2022-09-04T14:43:18.985213Z",
"structure_string": "Rb8 Pd12 S8\n1.0\n8.251225 0.000000 0.000000\n4.125613 5.292621 0.000000\n4.125613 0.000000 17.540547\nRb Pd S\n8 12 8\ndirect\n0.648882 0.139021 0.100084 Rb\n0.251033 0.860979 0.100084 Rb\n0.212097 0.139021 0.899916 Rb\n0.101118 0.360979 0.399916 Rb\n0.887987 0.860979 0.899916 Rb\n0.498967 0.639021 0.399916 Rb\n0.537903 0.360979 0.600084 Rb\n0.862013 0.639021 0.600084 Rb\n0.516520 0.247369 0.779220 Pd\n0.704260 0.752631 0.779220 Pd\n0.236110 0.247369 0.220780 Pd\n0.233480 0.252631 0.720780 Pd\n0.543109 0.752631 0.220780 Pd\n0.045740 0.747369 0.720780 Pd\n0.513890 0.252631 0.279220 Pd\n0.206891 0.747369 0.279220 Pd\n0.875000 0.250000 0.250000 Pd\n0.875000 0.750000 0.250000 Pd\n0.875000 0.250000 0.750000 Pd\n0.375000 0.750000 0.750000 Pd\n0.816830 0.468422 0.131320 S\n0.051850 0.531578 0.131320 S\n0.714748 0.468422 0.868680 S\n0.933170 0.031578 0.368680 S\n0.416572 0.531578 0.868680 S\n0.698150 0.968422 0.368680 S\n0.035252 0.031578 0.631320 S\n0.333428 0.968422 0.631320 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Pd",
"S"
],
"chemical_system": "Pd-Rb-S",
"density": 4.8066407753245795,
"density_atomic": 0.036553222761558105,
"volume": 766.0063295279872,
"volume_molar": 16.474992640958867,
"formula_full": "Rb8 Pd12 S8",
"formula_reduced": "Rb2Pd3S2",
"formula_anonymous": "A2B2C3",
"energy": -114.3365072,
"energy_per_atom": -4.083446685714286,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:10.683000Z",
"spacegroup": 70
},
{
"id": "mp-1203937",
"created_at": "2022-09-04T14:41:03.463139Z",
"structure_string": "Mo4 N10 Cl18 O2\n1.0\n5.488867 -6.516964 0.000000\n5.488867 6.516964 0.000000\n0.000000 0.000000 14.410248\nMo N Cl O\n4 10 18 2\ndirect\n0.026255 0.973745 0.937499 Mo\n0.973745 0.026255 0.437499 Mo\n0.250753 0.749247 0.191967 Mo\n0.749247 0.250753 0.691967 Mo\n0.630597 0.369403 0.112263 N\n0.369403 0.630597 0.612263 N\n0.708003 0.797887 0.215549 N\n0.202113 0.291997 0.215549 N\n0.291997 0.202113 0.715549 N\n0.797887 0.708003 0.715549 N\n0.434010 0.021517 0.420002 N\n0.978483 0.565990 0.420002 N\n0.565990 0.978483 0.920002 N\n0.021517 0.434010 0.920002 N\n0.908109 0.091891 0.061123 Cl\n0.091891 0.908109 0.561123 Cl\n0.253056 0.171293 0.954523 Cl\n0.828707 0.746944 0.954523 Cl\n0.746944 0.828707 0.454523 Cl\n0.171293 0.253056 0.454523 Cl\n0.178788 0.821212 0.850690 Cl\n0.821212 0.178788 0.350690 Cl\n0.370433 0.629567 0.077791 Cl\n0.629567 0.370433 0.577791 Cl\n0.392490 0.998641 0.172367 Cl\n0.001359 0.607510 0.172367 Cl\n0.607510 0.001359 0.672367 Cl\n0.998641 0.392490 0.672367 Cl\n0.083559 0.916441 0.303923 Cl\n0.916441 0.083559 0.803923 Cl\n0.360798 0.639202 0.323361 Cl\n0.639202 0.360798 0.823361 Cl\n0.476278 0.523722 0.299221 O\n0.523722 0.476278 0.799221 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
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"N",
"Cl",
"O"
],
"chemical_system": "Cl-Mo-N-O",
"density": 1.9231652213297812,
"density_atomic": 0.032979907770127485,
"volume": 1030.9307180900153,
"volume_molar": 18.260029112193973,
"formula_full": "Mo4 N10 Cl18 O2",
"formula_reduced": "Mo2N5Cl9O",
"formula_anonymous": "AB2C5D9",
"energy": -138.8382522,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:59.471000Z",
"spacegroup": 36
},
{
"id": "mp-3312",
"created_at": "2022-09-04T14:46:16.245733Z",
"structure_string": "Cs2 Sb4 Se8\n1.0\n-6.989880 0.000000 0.000000\n1.794362 6.881864 0.000000\n-0.418762 -1.691042 -9.965443\nCs Sb Se\n2 4 8\ndirect\n0.311493 0.670420 0.929716 Cs\n0.688507 0.329580 0.070284 Cs\n0.352916 0.688366 0.456896 Sb\n0.647084 0.311634 0.543104 Sb\n0.093926 0.101381 0.330122 Sb\n0.906074 0.898619 0.669878 Sb\n0.289744 0.343078 0.597868 Se\n0.710256 0.656922 0.402132 Se\n0.419058 0.979828 0.287117 Se\n0.580942 0.020172 0.712883 Se\n0.910418 0.918112 0.087084 Se\n0.089582 0.081888 0.912916 Se\n0.805515 0.567195 0.764063 Se\n0.194485 0.432805 0.235937 Se\n",
"nsites": 14,
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"elements": [
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"Sb",
"Se"
],
"chemical_system": "Cs-Sb-Se",
"density": 4.7960017868232745,
"density_atomic": 0.029204893070021536,
"volume": 479.3717260471954,
"volume_molar": 20.620314361574064,
"formula_full": "Cs2 Sb4 Se8",
"formula_reduced": "Cs(SbSe2)2",
"formula_anonymous": "AB2C4",
"energy": -57.168940930000005,
"energy_per_atom": -4.083495780714286,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:26.828000Z",
"spacegroup": 2
},
{
"id": "mp-1346055",
"created_at": "2022-09-04T14:46:00.861334Z",
"structure_string": "Al2 Cu6 Se12\n1.0\n-2.670944 2.670944 15.577795\n2.670944 -2.670944 15.577795\n2.670944 2.670944 -15.577795\nAl Cu Se\n2 6 12\ndirect\n0.750000 0.250000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.915736 0.415736 0.500000 Cu\n0.584264 0.084264 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.834264 0.834264 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.165736 0.165736 0.000000 Cu\n0.138794 0.625000 0.013794 Se\n0.821856 0.325684 0.053581 Se\n0.477897 0.924316 0.996172 Se\n0.674316 0.727897 0.496172 Se\n0.375000 0.388794 0.513794 Se\n0.075684 0.071856 0.553581 Se\n0.231725 0.178144 0.503828 Se\n0.875000 0.861206 0.486206 Se\n0.518275 0.522103 0.446419 Se\n0.611206 0.125000 0.986206 Se\n0.272103 0.768275 0.946419 Se\n0.928144 0.481725 0.003828 Se\n",
"nsites": 20,
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"elements": [
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"Cu",
"Se"
],
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"density": 5.165353812276237,
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"volume": 444.52433479566855,
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"formula_full": "Al2 Cu6 Se12",
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"formula_anonymous": "AB3C6",
"energy": -81.67042991,
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"spacegroup": 122
},
{
"id": "mp-1181743",
"created_at": "2022-09-04T14:46:22.670408Z",
"structure_string": "Co1 Hg1 S4\n1.0\n-3.592617 3.592617 2.554680\n3.592617 -3.592617 2.554680\n3.592617 3.592617 -2.554680\nCo Hg S\n1 1 4\ndirect\n0.750000 0.250000 0.500000 Co\n0.000000 0.000000 0.000000 Hg\n0.354909 0.201545 0.485509 S\n0.716036 0.869400 0.514491 S\n0.130600 0.645091 0.846637 S\n0.798455 0.283964 0.153363 S\n",
"nsites": 6,
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"elements": [
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"density": 4.882246934775927,
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"volume": 131.89196557875846,
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"formula_full": "Co1 Hg1 S4",
"formula_reduced": "CoHgS4",
"formula_anonymous": "ABC4",
"energy": -24.50164709,
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"updated_at": "2021-11-28T01:37:31.128000Z",
"spacegroup": 82
},
{
"id": "mp-1096866",
"created_at": "2022-09-04T14:41:52.129655Z",
"structure_string": "Cd1 O2\n1.0\n1.738115 -3.010503 0.000000\n1.738115 3.010503 0.000000\n0.000000 0.000000 4.148076\nCd O\n1 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.666667 0.333333 0.755781 O\n0.333333 0.666667 0.244219 O\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Cd",
"O"
],
"chemical_system": "Cd-O",
"density": 5.52397229319291,
"density_atomic": 0.0691077864150018,
"volume": 43.41044845489024,
"volume_molar": 8.714127701669119,
"formula_full": "Cd1 O2",
"formula_reduced": "CdO2",
"formula_anonymous": "AB2",
"energy": -12.25104815,
"energy_per_atom": -4.083682716666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.87704815,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999998,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.715000Z",
"spacegroup": 164
},
{
"id": "mp-1215079",
"created_at": "2022-09-04T14:48:31.118781Z",
"structure_string": "Al2 N8 F24\n1.0\n0.000000 10.530466 10.530466\n10.530466 0.000000 10.530466\n10.530466 10.530466 0.000000\nAl N F\n2 8 24\ndirect\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Al\n0.374105 0.374105 0.374105 N\n0.374105 0.374105 0.877685 N\n0.374105 0.877685 0.374105 N\n0.875895 0.875895 0.372315 N\n0.875895 0.875895 0.875895 N\n0.877685 0.374105 0.374105 N\n0.875895 0.372315 0.875895 N\n0.372315 0.875895 0.875895 N\n0.929751 0.307630 0.307630 F\n0.307630 0.929751 0.454989 F\n0.307630 0.454989 0.929751 F\n0.307630 0.929751 0.307630 F\n0.320249 0.942370 0.795011 F\n0.320249 0.942370 0.942370 F\n0.454989 0.307630 0.307630 F\n0.454989 0.307630 0.929751 F\n0.942370 0.320249 0.942370 F\n0.942370 0.320249 0.795011 F\n0.929751 0.307630 0.454989 F\n0.942370 0.795011 0.942370 F\n0.942370 0.795011 0.320249 F\n0.307630 0.454989 0.307630 F\n0.795011 0.942370 0.320249 F\n0.795011 0.942370 0.942370 F\n0.307630 0.307630 0.929751 F\n0.454989 0.929751 0.307630 F\n0.307630 0.307630 0.454989 F\n0.929751 0.454989 0.307630 F\n0.795011 0.320249 0.942370 F\n0.942370 0.942370 0.320249 F\n0.320249 0.795011 0.942370 F\n0.942370 0.942370 0.795011 F\n",
"nsites": 34,
"nelements": 3,
"elements": [
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"N",
"F"
],
"chemical_system": "Al-F-N",
"density": 0.44223346299307065,
"density_atomic": 0.014558148686118651,
"volume": 2335.461790716519,
"volume_molar": 41.36611659793099,
"formula_full": "Al2 N8 F24",
"formula_reduced": "Al(NF3)4",
"formula_anonymous": "AB4C12",
"energy": -138.84638216,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -127.75838216,
"band_gap": 0.0030000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9970947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:50.591000Z",
"spacegroup": 227
}
]
}