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=formation_energy_per_atom&page=12163",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=12161",
"results": [
{
"id": "mp-1187157",
"created_at": "2022-09-04T14:46:18.001242Z",
"structure_string": "Sr2 Cl6\n1.0\n3.169923 -5.490468 0.000000\n3.169923 5.490468 0.000000\n0.000000 0.000000 5.721023\nSr Cl\n2 6\ndirect\n0.333333 0.666667 0.750000 Sr\n0.666667 0.333333 0.250000 Sr\n0.173038 0.346077 0.250000 Cl\n0.653923 0.826962 0.250000 Cl\n0.173038 0.826962 0.250000 Cl\n0.826962 0.653923 0.750000 Cl\n0.346077 0.173038 0.750000 Cl\n0.826962 0.173038 0.750000 Cl\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sr",
"Cl"
],
"chemical_system": "Cl-Sr",
"density": 3.2349832934639213,
"density_atomic": 0.0401724408440512,
"volume": 199.1414968051326,
"volume_molar": 14.990726561469984,
"formula_full": "Sr2 Cl6",
"formula_reduced": "SrCl3",
"formula_anonymous": "AB3",
"energy": -30.30986327,
"energy_per_atom": -3.78873290875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.62586327,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0100694,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.351000Z",
"spacegroup": 194
},
{
"id": "mp-826024",
"created_at": "2022-09-04T14:46:18.339633Z",
"structure_string": "V4 O12\n1.0\n1.832240 5.876980 0.000000\n-1.832240 5.876980 0.000000\n0.000000 0.810697 12.451510\nV O\n4 12\ndirect\n0.075639 0.075639 0.862976 V\n0.924361 0.924361 0.137024 V\n0.783567 0.783567 0.861379 V\n0.216433 0.216433 0.138621 V\n0.612060 0.612060 0.891396 O\n0.387940 0.387940 0.108604 O\n0.926169 0.926169 0.912827 O\n0.073831 0.073831 0.087173 O\n0.245779 0.245779 0.895907 O\n0.754221 0.754221 0.104093 O\n0.073860 0.073860 0.735013 O\n0.926140 0.926140 0.264987 O\n0.803299 0.803299 0.733637 O\n0.196701 0.196701 0.266363 O\n0.447909 0.447909 0.496382 O\n0.552091 0.552091 0.503618 O\n",
"nsites": 16,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 2.4507052873544497,
"density_atomic": 0.059666613934851086,
"volume": 268.1566615707423,
"volume_molar": 10.092982260691832,
"formula_full": "V4 O12",
"formula_reduced": "VO3",
"formula_anonymous": "AB3",
"energy": -122.32503074,
"energy_per_atom": -7.64531442125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.59303074,
"band_gap": 0.0785,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.923000Z",
"spacegroup": 12
},
{
"id": "mp-800159",
"created_at": "2022-09-04T14:46:17.796090Z",
"structure_string": "Li5 Mn3 Fe2 O10\n1.0\n5.234268 0.000000 0.000000\n-0.854576 5.151958 0.000000\n-1.842967 -2.803624 7.059399\nLi Mn Fe O\n5 3 2 10\ndirect\n0.381613 0.091869 0.414534 Li\n0.831077 0.716983 0.781884 Li\n0.500000 0.500000 0.500000 Li\n0.168923 0.283017 0.218116 Li\n0.618387 0.908131 0.585466 Li\n0.000000 0.500000 0.000000 Mn\n0.903369 0.100761 0.897118 Mn\n0.096631 0.899239 0.102882 Mn\n0.726609 0.321310 0.687915 Fe\n0.273391 0.678690 0.312085 Fe\n0.361230 0.374375 0.856502 O\n0.405145 0.797069 0.959154 O\n0.034783 0.213488 0.550316 O\n0.774763 0.013553 0.228153 O\n0.125972 0.556842 0.665285 O\n0.874028 0.443158 0.334715 O\n0.225237 0.986447 0.771847 O\n0.965217 0.786512 0.449684 O\n0.594855 0.202931 0.040846 O\n0.638770 0.625625 0.143498 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.110184058706699,
"density_atomic": 0.10505917775608029,
"volume": 190.36889900694567,
"volume_molar": 5.732141530730257,
"formula_full": "Li5 Mn3 Fe2 O10",
"formula_reduced": "Li5Mn3(FeO5)2",
"formula_anonymous": "A2B3C5D10",
"energy": -77.54085237,
"energy_per_atom": -3.8770426185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.15485237,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.8140608,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.124000Z",
"spacegroup": 2
},
{
"id": "mp-1186068",
"created_at": "2022-09-04T14:46:17.797532Z",
"structure_string": "Na3 Sc1\n1.0\n5.035893 0.000000 0.000000\n0.000000 5.035893 0.000000\n0.000000 0.000000 5.035893\nNa Sc\n3 1\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Sc\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"Sc"
],
"chemical_system": "Na-Sc",
"density": 1.481287954111223,
"density_atomic": 0.03132063148567525,
"volume": 127.71134585295424,
"volume_molar": 19.22739253438832,
"formula_full": "Na3 Sc1",
"formula_reduced": "Na3Sc",
"formula_anonymous": "AB3",
"energy": -8.592934,
"energy_per_atom": -2.1482335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.592934,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.76146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.470000Z",
"spacegroup": 221
},
{
"id": "mp-16403",
"created_at": "2022-09-04T14:46:17.800177Z",
"structure_string": "Sn4 Hg4 P56\n1.0\n9.873273 0.000000 0.000000\n0.000000 11.097094 0.000000\n0.000000 0.000000 13.507727\nSn Hg P\n4 4 56\ndirect\n0.250000 0.902613 0.166690 Sn\n0.750000 0.097387 0.833310 Sn\n0.750000 0.402613 0.333310 Sn\n0.250000 0.597387 0.666690 Sn\n0.250000 0.996410 0.816595 Hg\n0.750000 0.003590 0.183405 Hg\n0.750000 0.496410 0.683405 Hg\n0.250000 0.503590 0.316595 Hg\n0.250000 0.837728 0.974531 P\n0.750000 0.162272 0.025469 P\n0.750000 0.337728 0.525469 P\n0.250000 0.662272 0.474531 P\n0.250000 0.392185 0.908879 P\n0.750000 0.607815 0.091121 P\n0.750000 0.892185 0.591121 P\n0.250000 0.107815 0.408879 P\n0.076114 0.152537 0.023430 P\n0.576114 0.847463 0.976570 P\n0.923886 0.652537 0.476570 P\n0.423886 0.347463 0.523430 P\n0.923886 0.847463 0.976570 P\n0.423886 0.152537 0.023430 P\n0.076114 0.347463 0.523430 P\n0.576114 0.652537 0.476570 P\n0.582247 0.288969 0.056648 P\n0.082247 0.711031 0.943352 P\n0.417753 0.788969 0.443352 P\n0.917753 0.211031 0.556648 P\n0.417753 0.711031 0.943352 P\n0.917753 0.288969 0.056648 P\n0.582247 0.211031 0.556648 P\n0.082247 0.788969 0.443352 P\n0.077362 0.589670 0.081545 P\n0.577362 0.410330 0.918455 P\n0.922638 0.089670 0.418455 P\n0.422638 0.910330 0.581545 P\n0.922638 0.410330 0.918455 P\n0.422638 0.589670 0.081545 P\n0.077362 0.910330 0.581545 P\n0.577362 0.089670 0.418455 P\n0.076384 0.176655 0.320712 P\n0.576384 0.823345 0.679288 P\n0.923616 0.676655 0.179288 P\n0.423616 0.323345 0.820712 P\n0.923616 0.823345 0.679288 P\n0.423616 0.176655 0.320712 P\n0.076384 0.323345 0.820712 P\n0.576384 0.676655 0.179288 P\n0.045100 0.365886 0.362932 P\n0.545100 0.634114 0.637068 P\n0.954900 0.865886 0.137068 P\n0.454900 0.134114 0.862932 P\n0.954900 0.634114 0.637068 P\n0.454900 0.365886 0.362932 P\n0.045100 0.134114 0.862932 P\n0.545100 0.865886 0.137068 P\n0.250000 0.277114 0.045832 P\n0.750000 0.722886 0.954168 P\n0.750000 0.777114 0.454168 P\n0.250000 0.222886 0.545832 P\n0.250000 0.656236 0.171447 P\n0.750000 0.343764 0.828553 P\n0.750000 0.156236 0.328553 P\n0.250000 0.843764 0.671447 P\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Sn",
"Hg",
"P"
],
"chemical_system": "Hg-P-Sn",
"density": 3.3791894783450305,
"density_atomic": 0.0432441424105397,
"volume": 1479.969226639157,
"volume_molar": 13.925910942639602,
"formula_full": "Sn4 Hg4 P56",
"formula_reduced": "SnHgP14",
"formula_anonymous": "ABC14",
"energy": -320.79599585,
"energy_per_atom": -5.01243743515625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.79599585,
"band_gap": 1.1841,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00288,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.107000Z",
"spacegroup": 62
},
{
"id": "mp-1106025",
"created_at": "2022-09-04T14:46:17.802493Z",
"structure_string": "Bi6 Te10 Pb1\n1.0\n-2.254704 -3.905262 0.000000\n2.254704 -3.905262 0.000000\n0.000000 -2.603508 34.254241\nBi Te Pb\n6 10 1\ndirect\n0.294628 0.294628 0.116116 Bi\n0.705372 0.705372 0.883884 Bi\n0.235419 0.235419 0.293743 Bi\n0.764581 0.764581 0.706257 Bi\n0.470250 0.470250 0.589251 Bi\n0.529750 0.529750 0.410749 Bi\n0.352488 0.352488 0.942535 Te\n0.647512 0.647512 0.057465 Te\n0.054609 0.054609 0.836173 Te\n0.945391 0.945391 0.163827 Te\n0.414966 0.414966 0.755102 Te\n0.585034 0.585034 0.244898 Te\n0.117382 0.117382 0.647853 Te\n0.882618 0.882618 0.352147 Te\n0.180066 0.180066 0.459803 Te\n0.819934 0.819934 0.540197 Te\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Bi",
"Te",
"Pb"
],
"chemical_system": "Bi-Pb-Te",
"density": 7.53447357522181,
"density_atomic": 0.028181549355212256,
"volume": 603.2315606826564,
"volume_molar": 21.369090407679053,
"formula_full": "Bi6 Te10 Pb1",
"formula_reduced": "Bi6Te10Pb",
"formula_anonymous": "AB6C10",
"energy": -66.9475023,
"energy_per_atom": -3.9380883705882352,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.7275023,
"band_gap": 0.3204999999999991,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.4e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.899000Z",
"spacegroup": 166
},
{
"id": "mp-1183376",
"created_at": "2022-09-04T14:46:17.805970Z",
"structure_string": "Ba6 Ac2\n1.0\n4.364217 -7.559045 0.000000\n4.364217 7.559045 0.000000\n0.000000 0.000000 6.935610\nBa Ac\n6 2\ndirect\n0.170666 0.341332 0.250000 Ba\n0.658668 0.829334 0.250000 Ba\n0.170666 0.829334 0.250000 Ba\n0.829334 0.658668 0.750000 Ba\n0.341332 0.170666 0.750000 Ba\n0.829334 0.170666 0.750000 Ba\n0.333333 0.666667 0.750000 Ac\n0.666667 0.333333 0.250000 Ac\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ba",
"Ac"
],
"chemical_system": "Ac-Ba",
"density": 4.637448616175158,
"density_atomic": 0.017482440537997287,
"volume": 457.60201401013575,
"volume_molar": 34.44679675535662,
"formula_full": "Ba6 Ac2",
"formula_reduced": "Ba3Ac",
"formula_anonymous": "AB3",
"energy": -18.90180902,
"energy_per_atom": -2.3627261275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.90180902,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3262357,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.804000Z",
"spacegroup": 194
},
{
"id": "mp-1102236",
"created_at": "2022-09-04T14:46:17.809623Z",
"structure_string": "Tm4 Fe8\n1.0\n5.092853 0.000000 0.000000\n-2.546427 4.410540 0.000000\n0.000000 0.000000 8.274256\nTm Fe\n4 8\ndirect\n0.333333 0.666667 0.437799 Tm\n0.666667 0.333333 0.562201 Tm\n0.666667 0.333333 0.937799 Tm\n0.333333 0.666667 0.062201 Tm\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.833910 0.166090 0.250000 Fe\n0.833910 0.667821 0.250000 Fe\n0.332179 0.166090 0.250000 Fe\n0.166090 0.833910 0.750000 Fe\n0.166090 0.332179 0.750000 Fe\n0.667821 0.833910 0.750000 Fe\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Tm",
"Fe"
],
"chemical_system": "Fe-Tm",
"density": 10.028878386991996,
"density_atomic": 0.06456533169279183,
"volume": 185.85825682886872,
"volume_molar": 9.327204866930655,
"formula_full": "Tm4 Fe8",
"formula_reduced": "TmFe2",
"formula_anonymous": "AB2",
"energy": -87.08573445,
"energy_per_atom": -7.2571445375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.08573445,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.8283102,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.303000Z",
"spacegroup": 194
},
{
"id": "mp-1209200",
"created_at": "2022-09-04T14:46:17.813764Z",
"structure_string": "Re4 H8 N4 O8\n1.0\n6.173353 0.000000 0.000000\n0.000000 6.173353 0.000000\n-3.086677 -3.086677 6.875827\nRe H N O\n4 8 4 8\ndirect\n0.125000 0.375000 0.250000 Re\n0.125000 0.875000 0.250000 Re\n0.125000 0.875000 0.750000 Re\n0.625000 0.875000 0.750000 Re\n0.647721 0.738984 0.144636 H\n0.496915 0.405651 0.144636 H\n0.655651 0.397721 0.644636 H\n0.602279 0.011016 0.355364 H\n0.988984 0.246915 0.644636 H\n0.753085 0.344349 0.355364 H\n0.594349 0.352279 0.855364 H\n0.261016 0.503085 0.855364 H\n0.625000 0.875000 0.250000 N\n0.625000 0.375000 0.250000 N\n0.625000 0.375000 0.750000 N\n0.125000 0.375000 0.750000 N\n0.337450 0.156884 0.307675 O\n0.970225 0.150791 0.307675 O\n0.400791 0.087450 0.807675 O\n0.912550 0.593116 0.192325 O\n0.406884 0.720225 0.807675 O\n0.279775 0.599209 0.192325 O\n0.849209 0.662550 0.692325 O\n0.843116 0.029775 0.692325 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Re",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-Re",
"density": 5.9371967369986525,
"density_atomic": 0.09158916049978562,
"volume": 262.0397421380031,
"volume_molar": 6.575167549454823,
"formula_full": "Re4 H8 N4 O8",
"formula_reduced": "ReH2NO2",
"formula_anonymous": "ABC2D2",
"energy": -147.48633732,
"energy_per_atom": -6.145264054999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.54633732,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0110192,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.497000Z",
"spacegroup": 88
},
{
"id": "mp-1233101",
"created_at": "2022-09-04T14:46:17.816780Z",
"structure_string": "Ba6 Ca1 Nb2 Ir1 Cl2 O12\n1.0\n6.202629 -0.123756 -0.422468\n-3.210255 5.298821 0.402252\n-1.016752 0.523930 15.744539\nBa Ca Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.269618 0.721911 0.366339 Ba\n0.425460 0.588959 0.769190 Ba\n0.730382 0.278089 0.633661 Ba\n0.761973 0.253248 0.880882 Ba\n0.238027 0.746752 0.119118 Ba\n0.574540 0.411041 0.230810 Ba\n0.500000 0.500000 0.000000 Ca\n0.102388 0.911171 0.810584 Nb\n0.897612 0.088829 0.189416 Nb\n0.000000 0.000000 0.000000 Ir\n0.671907 0.328213 0.428007 Cl\n0.328093 0.671787 0.571993 Cl\n0.268879 0.190421 0.905587 O\n0.388784 0.117166 0.743520 O\n0.121447 0.388264 0.253545 O\n0.878553 0.611736 0.746455 O\n0.905913 0.084389 0.759414 O\n0.731121 0.809579 0.094413 O\n0.094087 0.915611 0.240586 O\n0.182646 0.258718 0.090043 O\n0.738348 0.266412 0.116296 O\n0.817354 0.741282 0.909957 O\n0.611216 0.882834 0.256480 O\n0.261652 0.733588 0.883704 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Ba",
"Ca",
"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Ca-Cl-Ir-Nb-O",
"density": 4.91560911280444,
"density_atomic": 0.04720761476959021,
"volume": 508.39255736894614,
"volume_molar": 12.756714757550705,
"formula_full": "Ba6 Ca1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6CaNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -174.81954718,
"energy_per_atom": -7.284147799166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.34754718,
"band_gap": 0.0786999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9976375,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.566000Z",
"spacegroup": 12
},
{
"id": "mp-1215978",
"created_at": "2022-09-04T14:46:17.818574Z",
"structure_string": "Y1 U1 Cr4 Si4\n1.0\n3.879800 0.000000 0.000000\n0.000000 3.879800 0.000000\n0.000000 0.000000 10.485233\nY U Cr Si\n1 1 4 4\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.244591 Cr\n0.500000 0.000000 0.755409 Cr\n0.500000 0.000000 0.244591 Cr\n0.000000 0.500000 0.755409 Cr\n0.500000 0.500000 0.112916 Si\n0.000000 0.000000 0.618286 Si\n0.000000 0.000000 0.381714 Si\n0.500000 0.500000 0.887084 Si\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Y",
"U",
"Cr",
"Si"
],
"chemical_system": "Cr-Si-U-Y",
"density": 6.809761183677448,
"density_atomic": 0.06335825929098197,
"volume": 157.8326190129933,
"volume_molar": 9.50490248215698,
"formula_full": "Y1 U1 Cr4 Si4",
"formula_reduced": "YU(CrSi)4",
"formula_anonymous": "ABC4D4",
"energy": -80.89712804,
"energy_per_atom": -8.089712804,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.18112804,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2715022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.692000Z",
"spacegroup": 123
},
{
"id": "mp-27656",
"created_at": "2022-09-04T14:46:17.842921Z",
"structure_string": "Zn4 P6 S18\n1.0\n5.405422 9.410222 0.000000\n-5.405422 9.410222 0.000000\n0.000000 0.627504 7.101193\nZn P S\n4 6 18\ndirect\n0.952394 0.294362 0.338719 Zn\n0.705638 0.047606 0.661281 Zn\n0.047606 0.705638 0.661281 Zn\n0.294362 0.952394 0.338719 Zn\n0.276237 0.276237 0.388302 P\n0.723763 0.723763 0.611698 P\n0.024151 0.024151 0.639121 P\n0.975849 0.975849 0.360879 P\n0.371062 0.371062 0.690742 P\n0.628938 0.628938 0.309258 P\n0.257963 0.257963 0.690206 S\n0.069001 0.069001 0.179692 S\n0.611004 0.611004 0.610432 S\n0.388996 0.388996 0.389568 S\n0.238410 0.918994 0.658308 S\n0.930999 0.930999 0.820308 S\n0.761590 0.081006 0.341692 S\n0.918994 0.238410 0.658308 S\n0.406517 0.088886 0.269416 S\n0.911114 0.593483 0.730584 S\n0.593483 0.911114 0.730584 S\n0.088886 0.406517 0.269416 S\n0.559342 0.263491 0.814749 S\n0.736509 0.440658 0.185251 S\n0.440658 0.736509 0.185251 S\n0.263491 0.559342 0.814749 S\n0.081006 0.761590 0.341692 S\n0.742037 0.742037 0.309794 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zn",
"P",
"S"
],
"chemical_system": "P-S-Zn",
"density": 2.3552295989527194,
"density_atomic": 0.03875852537796423,
"volume": 722.4217053396752,
"volume_molar": 15.537589991552743,
"formula_full": "Zn4 P6 S18",
"formula_reduced": "Zn2(PS3)3",
"formula_anonymous": "A2B3C9",
"energy": -131.04108564,
"energy_per_atom": -4.680038772857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.98708564,
"band_gap": 1.8214,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004081,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.267000Z",
"spacegroup": 12
}
]
}