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=-created_at&page=11473",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=11471",
"results": [
{
"id": "mp-672292",
"created_at": "2022-09-04T14:39:30.895376Z",
"structure_string": "Gd6 Se8\n1.0\n-4.381098 4.381098 4.381098\n4.381098 -4.381098 4.381098\n4.381098 4.381098 -4.381098\nGd Se\n6 8\ndirect\n0.250000 0.125000 0.875000 Gd\n0.125000 0.875000 0.250000 Gd\n0.750000 0.375000 0.625000 Gd\n0.875000 0.250000 0.125000 Gd\n0.625000 0.750000 0.375000 Gd\n0.375000 0.625000 0.750000 Gd\n0.147953 0.500000 0.000000 Se\n0.352047 0.352047 0.352047 Se\n0.647953 0.500000 0.000000 Se\n0.500000 0.000000 0.647953 Se\n0.500000 0.000000 0.147953 Se\n0.000000 0.647953 0.500000 Se\n0.852047 0.852047 0.852047 Se\n0.000000 0.147953 0.500000 Se\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Gd",
"Se"
],
"chemical_system": "Gd-Se",
"density": 7.776253167530366,
"density_atomic": 0.04162163539851058,
"volume": 336.3635250262412,
"volume_molar": 14.468774958841482,
"formula_full": "Gd6 Se8",
"formula_reduced": "Gd3Se4",
"formula_anonymous": "A3B4",
"energy": -142.37511784,
"energy_per_atom": -10.169651274285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.59911784,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.5669713,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.152000Z",
"spacegroup": 220
},
{
"id": "mp-1235346",
"created_at": "2022-09-04T14:39:30.895136Z",
"structure_string": "Li1 Ag2 C2 N2 O2\n1.0\n3.235994 0.356414 0.000000\n0.480398 5.525866 0.000000\n0.000000 0.000000 8.746116\nLi Ag C N O\n1 2 2 2 2\ndirect\n0.547178 0.075233 0.250000 Li\n0.046041 0.934188 0.549783 Ag\n0.046041 0.934188 0.950217 Ag\n0.246681 0.640510 0.250000 C\n0.711904 0.404414 0.750000 C\n0.855599 0.186902 0.750000 N\n0.112261 0.860952 0.250000 N\n0.568310 0.623743 0.750000 O\n0.383843 0.423202 0.250000 O\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Li",
"Ag",
"C",
"N",
"O"
],
"chemical_system": "Ag-C-Li-N-O",
"density": 3.288013963840358,
"density_atomic": 0.05810288716785982,
"volume": 154.89763828773104,
"volume_molar": 10.364615346225353,
"formula_full": "Li1 Ag2 C2 N2 O2",
"formula_reduced": "LiAg2C2(NO)2",
"formula_anonymous": "AB2C2D2E2",
"energy": -57.08646328,
"energy_per_atom": -6.342940364444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.99046328,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.374000Z",
"spacegroup": 6
},
{
"id": "mp-505573",
"created_at": "2022-09-04T14:39:30.895001Z",
"structure_string": "Zr12 V12 C4\n1.0\n0.000000 6.126284 6.126284\n6.126284 0.000000 6.126284\n6.126284 6.126284 0.000000\nZr V C\n12 12 4\ndirect\n0.191030 0.808970 0.191030 Zr\n0.441030 0.058970 0.058970 Zr\n0.058970 0.441030 0.441030 Zr\n0.441030 0.058970 0.441030 Zr\n0.058970 0.058970 0.441030 Zr\n0.441030 0.441030 0.058970 Zr\n0.191030 0.191030 0.808970 Zr\n0.808970 0.191030 0.191030 Zr\n0.191030 0.808970 0.808970 Zr\n0.808970 0.808970 0.191030 Zr\n0.058970 0.441030 0.058970 Zr\n0.808970 0.191030 0.808970 Zr\n0.625000 0.625000 0.625000 V\n0.125000 0.625000 0.625000 V\n0.625000 0.125000 0.625000 V\n0.625000 0.625000 0.125000 V\n0.826141 0.826141 0.826141 V\n0.728424 0.423859 0.423859 V\n0.423859 0.728424 0.423859 V\n0.423859 0.423859 0.728424 V\n0.826141 0.521576 0.826141 V\n0.826141 0.826141 0.521576 V\n0.521576 0.826141 0.826141 V\n0.423859 0.423859 0.423859 V\n0.125000 0.125000 0.125000 C\n0.625000 0.125000 0.125000 C\n0.125000 0.625000 0.125000 C\n0.125000 0.125000 0.625000 C\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zr",
"V",
"C"
],
"chemical_system": "C-V-Zr",
"density": 6.333801438287324,
"density_atomic": 0.06088869390127847,
"volume": 459.8554872173418,
"volume_molar": 9.890408833147188,
"formula_full": "Zr12 V12 C4",
"formula_reduced": "Zr3V3C",
"formula_anonymous": "AB3C3",
"energy": -253.83175787,
"energy_per_atom": -9.065419923928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.83175787,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3221931,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.985000Z",
"spacegroup": 227
},
{
"id": "mp-555109",
"created_at": "2022-09-04T14:39:30.892424Z",
"structure_string": "Tm2 Nb2 O8\n1.0\n5.486664 3.531029 0.000000\n-5.486664 3.531029 0.000000\n0.000000 3.400662 3.806999\nTm Nb O\n2 2 8\ndirect\n0.871334 0.128666 0.250000 Tm\n0.128666 0.871334 0.750000 Tm\n0.607346 0.392654 0.750000 Nb\n0.392654 0.607346 0.250000 Nb\n0.126041 0.549241 0.159385 O\n0.873959 0.450759 0.840615 O\n0.450759 0.873959 0.340615 O\n0.719257 0.783118 0.787974 O\n0.280743 0.216882 0.212026 O\n0.549241 0.126041 0.659385 O\n0.783118 0.719257 0.287974 O\n0.216882 0.280743 0.712026 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tm",
"Nb",
"O"
],
"chemical_system": "Nb-O-Tm",
"density": 7.335988973275717,
"density_atomic": 0.08135023993254077,
"volume": 147.5103209277678,
"volume_molar": 7.4027326348315965,
"formula_full": "Tm2 Nb2 O8",
"formula_reduced": "TmNbO4",
"formula_anonymous": "ABC4",
"energy": -111.75510634,
"energy_per_atom": -9.312925528333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.25910634000002,
"band_gap": 3.428,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002245,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.560000Z",
"spacegroup": 15
},
{
"id": "mp-675271",
"created_at": "2022-09-04T14:39:30.890348Z",
"structure_string": "Na2 C1 O5\n1.0\n2.605179 4.626150 0.000000\n-2.605179 4.626150 0.000000\n0.000000 1.903522 5.833551\nNa C O\n2 1 5\ndirect\n0.954161 0.954161 0.005288 Na\n0.029301 0.029301 0.526749 Na\n0.660341 0.660341 0.768862 C\n0.491609 0.246411 0.296909 O\n0.246411 0.491609 0.296909 O\n0.809941 0.381976 0.750470 O\n0.381976 0.809941 0.750470 O\n0.792261 0.792261 0.798344 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"C",
"O"
],
"chemical_system": "C-Na-O",
"density": 1.6295502121517094,
"density_atomic": 0.0568944250721543,
"volume": 140.6113163083077,
"volume_molar": 10.584764240718906,
"formula_full": "Na2 C1 O5",
"formula_reduced": "Na2CO5",
"formula_anonymous": "AB2C5",
"energy": -46.41554324,
"energy_per_atom": -5.801942905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.61054324,
"band_gap": 0.2122999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5181331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.305000Z",
"spacegroup": 8
},
{
"id": "mp-780116",
"created_at": "2022-09-04T14:39:30.888784Z",
"structure_string": "Mn6 O5 F7\n1.0\n3.488231 3.226578 0.000000\n-3.488231 3.226578 0.000000\n0.000000 0.005026 9.454606\nMn O F\n6 5 7\ndirect\n0.997086 0.002914 0.000000 Mn\n0.017742 0.035673 0.659711 Mn\n0.964327 0.982258 0.340289 Mn\n0.500506 0.507788 0.158923 Mn\n0.492212 0.499494 0.841077 Mn\n0.522556 0.477444 0.500000 Mn\n0.817181 0.182819 0.500000 O\n0.691220 0.700929 0.998371 O\n0.684080 0.676679 0.332300 O\n0.299071 0.308780 0.001629 O\n0.323321 0.315920 0.667700 O\n0.808831 0.202109 0.834642 F\n0.797891 0.191169 0.165358 F\n0.715664 0.713395 0.678032 F\n0.286605 0.284336 0.321968 F\n0.218698 0.781302 0.500000 F\n0.190048 0.827040 0.822906 F\n0.172960 0.809952 0.177094 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.233692678553187,
"density_atomic": 0.0845768816168535,
"volume": 212.8241152415954,
"volume_molar": 7.120315439485271,
"formula_full": "Mn6 O5 F7",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -136.9809803,
"energy_per_atom": -7.610054461111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.3039803,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0011456,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.772000Z",
"spacegroup": 5
},
{
"id": "mp-608357",
"created_at": "2022-09-04T14:39:30.881183Z",
"structure_string": "Mn4 Ag4 O16\n1.0\n8.409324 0.000000 0.000000\n0.000000 5.634142 0.000000\n0.000000 5.321512 7.160366\nMn Ag O\n4 4 16\ndirect\n0.687667 0.403239 0.839461 Mn\n0.812333 0.403239 0.339461 Mn\n0.187667 0.596761 0.660539 Mn\n0.312333 0.596761 0.160539 Mn\n0.967014 0.914328 0.834858 Ag\n0.532986 0.914328 0.334858 Ag\n0.467014 0.085672 0.665142 Ag\n0.032986 0.085672 0.165142 Ag\n0.851730 0.206252 0.906795 O\n0.723832 0.730850 0.783954 O\n0.442442 0.762615 0.992806 O\n0.942442 0.237385 0.507194 O\n0.057558 0.762615 0.492806 O\n0.276168 0.269150 0.216046 O\n0.557558 0.237385 0.007194 O\n0.382578 0.563159 0.344143 O\n0.117422 0.563159 0.844143 O\n0.148270 0.793748 0.093205 O\n0.882578 0.436841 0.155857 O\n0.223832 0.269150 0.716046 O\n0.776168 0.730850 0.283954 O\n0.351730 0.793748 0.593205 O\n0.617422 0.436841 0.655857 O\n0.648270 0.206252 0.406795 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"Ag",
"O"
],
"chemical_system": "Ag-Mn-O",
"density": 4.440536107851703,
"density_atomic": 0.0707435982857878,
"volume": 339.25331169960486,
"volume_molar": 8.512629984796565,
"formula_full": "Mn4 Ag4 O16",
"formula_reduced": "MnAgO4",
"formula_anonymous": "ABC4",
"energy": -148.52133023,
"energy_per_atom": -6.188388759583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.85733023,
"band_gap": 0.2478999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.49e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.501000Z",
"spacegroup": 14
},
{
"id": "mp-1247269",
"created_at": "2022-09-04T14:39:30.874469Z",
"structure_string": "Co2 Ge14 N20\n1.0\n6.846941 0.000000 0.080377\n0.000000 7.446783 0.000000\n-2.531933 0.000000 9.970209\nCo Ge N\n2 14 20\ndirect\n0.999750 0.875201 0.706715 Co\n0.999750 0.124799 0.206715 Co\n0.542519 0.981050 0.814683 Ge\n0.542519 0.018950 0.314683 Ge\n0.329410 0.016675 0.017170 Ge\n0.329410 0.983325 0.517170 Ge\n0.115987 0.396005 0.073657 Ge\n0.115987 0.603995 0.573657 Ge\n0.655100 0.350052 0.988738 Ge\n0.655100 0.649948 0.488738 Ge\n0.841407 0.620048 0.818293 Ge\n0.841407 0.379952 0.318293 Ge\n0.303260 0.625997 0.879288 Ge\n0.303260 0.374003 0.379288 Ge\n0.493225 0.362522 0.682469 Ge\n0.493225 0.637478 0.182469 Ge\n0.775461 0.858241 0.815973 N\n0.775461 0.141759 0.315973 N\n0.532734 0.134293 0.958233 N\n0.532734 0.865707 0.458233 N\n0.289819 0.875874 0.853057 N\n0.289819 0.124126 0.353057 N\n0.130356 0.149748 0.057760 N\n0.130356 0.850252 0.557760 N\n0.297887 0.512111 0.720387 N\n0.297887 0.487889 0.220387 N\n0.445955 0.122004 0.664441 N\n0.445955 0.877996 0.164441 N\n0.879487 0.356881 0.135835 N\n0.879487 0.643119 0.635835 N\n0.080245 0.571737 0.942838 N\n0.080245 0.428263 0.442838 N\n0.713214 0.401782 0.823473 N\n0.713214 0.598218 0.323473 N\n0.516485 0.554411 0.016288 N\n0.516485 0.445589 0.516288 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Co",
"Ge",
"N"
],
"chemical_system": "Co-Ge-N",
"density": 4.60819729332747,
"density_atomic": 0.07060576864310197,
"volume": 509.8733530113211,
"volume_molar": 8.529247504464848,
"formula_full": "Co2 Ge14 N20",
"formula_reduced": "CoGe7N10",
"formula_anonymous": "AB7C10",
"energy": -246.17531347,
"energy_per_atom": -6.838203151944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.95531347,
"band_gap": 0.2969999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.385000Z",
"spacegroup": 7
},
{
"id": "mp-759290",
"created_at": "2022-09-04T14:39:30.874410Z",
"structure_string": "Li6 Bi4 P6 O24\n1.0\n4.758523 7.668170 0.000000\n-4.758523 7.668170 0.000000\n0.000000 4.694986 7.533769\nLi Bi P O\n6 4 6 24\ndirect\n0.000000 0.500000 0.000000 Li\n0.722397 0.665702 0.384184 Li\n0.665702 0.722397 0.884184 Li\n0.500000 0.000000 0.500000 Li\n0.334298 0.277603 0.115816 Li\n0.277603 0.334298 0.615816 Li\n0.859485 0.331495 0.851995 Bi\n0.668505 0.140515 0.648005 Bi\n0.331495 0.859485 0.351995 Bi\n0.140515 0.668505 0.148005 Bi\n0.900974 0.743479 0.563970 P\n0.440156 0.559844 0.750000 P\n0.743479 0.900974 0.063970 P\n0.256521 0.099026 0.936030 P\n0.559844 0.440156 0.250000 P\n0.099026 0.256521 0.436030 P\n0.673822 0.905766 0.931487 O\n0.943635 0.190054 0.505063 O\n0.899557 0.602021 0.751161 O\n0.905766 0.673822 0.431487 O\n0.888950 0.719862 0.097592 O\n0.470558 0.409405 0.690045 O\n0.590595 0.529442 0.809955 O\n0.719862 0.888950 0.597592 O\n0.431566 0.736364 0.593450 O\n0.263636 0.568434 0.906550 O\n0.809946 0.056365 0.994937 O\n0.602021 0.899557 0.251161 O\n0.397979 0.100443 0.748839 O\n0.190054 0.943635 0.005063 O\n0.736364 0.431566 0.093450 O\n0.568434 0.263636 0.406550 O\n0.280138 0.111050 0.402408 O\n0.409405 0.470558 0.190045 O\n0.529442 0.590595 0.309955 O\n0.111050 0.280138 0.902408 O\n0.094234 0.326178 0.568513 O\n0.100443 0.397979 0.248839 O\n0.056365 0.809946 0.494937 O\n0.326178 0.094234 0.068513 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Li-O-P",
"density": 4.371497118881167,
"density_atomic": 0.07275348318741523,
"volume": 549.8018548054773,
"volume_molar": 8.277460399369168,
"formula_full": "Li6 Bi4 P6 O24",
"formula_reduced": "Li3Bi2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -277.07787399,
"energy_per_atom": -6.92694684975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.58987399,
"band_gap": 3.5627000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0023252,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.993000Z",
"spacegroup": 15
},
{
"id": "mp-1228776",
"created_at": "2022-09-04T14:39:30.865684Z",
"structure_string": "Ba4 Co8 Br2 O14\n1.0\n3.001127 5.175353 0.000000\n-3.001127 5.175353 0.000000\n0.000000 3.431058 15.790537\nBa Co Br O\n4 8 2 14\ndirect\n0.432339 0.433934 0.703011 Ba\n0.566066 0.567661 0.296989 Ba\n0.280536 0.288503 0.142478 Ba\n0.711497 0.719464 0.857522 Ba\n0.000039 0.499904 0.499945 Co\n0.999859 0.000141 0.500000 Co\n0.500096 0.999961 0.500055 Co\n0.103948 0.105567 0.694796 Co\n0.894433 0.896052 0.305204 Co\n0.784786 0.785184 0.652680 Co\n0.214816 0.215214 0.347320 Co\n0.499988 0.500012 0.500000 Co\n0.600235 0.661172 0.081185 Br\n0.338828 0.399765 0.918815 Br\n0.432734 0.916136 0.729712 O\n0.914133 0.433590 0.730312 O\n0.915822 0.918214 0.731263 O\n0.566410 0.085867 0.269688 O\n0.083864 0.567266 0.270288 O\n0.081786 0.084178 0.268737 O\n0.855943 0.856099 0.428349 O\n0.143901 0.144057 0.571651 O\n0.127613 0.650510 0.570955 O\n0.650541 0.127726 0.570836 O\n0.650757 0.650734 0.569702 O\n0.872274 0.349459 0.429164 O\n0.349490 0.872387 0.429045 O\n0.349266 0.349243 0.430298 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ba",
"Co",
"Br",
"O"
],
"chemical_system": "Ba-Br-Co-O",
"density": 4.754909067100929,
"density_atomic": 0.05708299936212462,
"volume": 490.51381870060595,
"volume_molar": 10.549797360500607,
"formula_full": "Ba4 Co8 Br2 O14",
"formula_reduced": "Ba2Co4BrO7",
"formula_anonymous": "AB2C4D7",
"energy": -187.02777558,
"energy_per_atom": -6.679563413571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.23777558,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.000342,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.774000Z",
"spacegroup": 5
},
{
"id": "mp-20349",
"created_at": "2022-09-04T14:39:30.863493Z",
"structure_string": "Sm2 Fe2 As2 O2\n1.0\n4.026492 0.000000 0.000000\n0.000000 4.026492 0.000000\n0.000000 0.000000 9.046755\nSm Fe As O\n2 2 2 2\ndirect\n0.500000 0.000000 0.874268 Sm\n0.000000 0.500000 0.125732 Sm\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.321341 As\n0.000000 0.500000 0.678659 As\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Sm",
"Fe",
"As",
"O"
],
"chemical_system": "As-Fe-O-Sm",
"density": 6.727802583283198,
"density_atomic": 0.05454355953504497,
"volume": 146.67176231613362,
"volume_molar": 11.040974977312754,
"formula_full": "Sm2 Fe2 As2 O2",
"formula_reduced": "SmFeAsO",
"formula_anonymous": "ABCD",
"energy": -58.62007138,
"energy_per_atom": -7.3275089225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.73407138,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.5145979,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.931000Z",
"spacegroup": 129
},
{
"id": "mp-1189551",
"created_at": "2022-09-04T14:39:30.863166Z",
"structure_string": "Co3 P2 O14\n1.0\n6.218403 0.000000 0.000000\n0.000000 6.218403 0.000000\n-3.109202 -3.109202 6.421631\nCo P O\n3 2 14\ndirect\n0.712138 0.712138 0.424277 Co\n0.287862 0.287862 0.575723 Co\n0.000000 0.000000 0.000000 Co\n0.750000 0.250000 0.500000 P\n0.250000 0.750000 0.500000 P\n0.665468 0.374527 0.353747 O\n0.688279 0.979220 0.353747 O\n0.625473 0.311721 0.646253 O\n0.020780 0.334532 0.646253 O\n0.374499 0.688204 0.353770 O\n0.979271 0.665566 0.353770 O\n0.311796 0.020729 0.646230 O\n0.334434 0.625501 0.646230 O\n0.841809 0.841809 0.683619 O\n0.158191 0.158191 0.316381 O\n0.229019 0.153380 0.999959 O\n0.770940 0.846579 0.999959 O\n0.846620 0.229060 0.000041 O\n0.153421 0.770981 0.000041 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 3.0944384810718817,
"density_atomic": 0.0765156947653783,
"volume": 248.31506867003043,
"volume_molar": 7.870464717684154,
"formula_full": "Co3 P2 O14",
"formula_reduced": "Co3(PO7)2",
"formula_anonymous": "A2B3C14",
"energy": -123.00177219,
"energy_per_atom": -6.47377748368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.46977219,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.6094057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.002000Z",
"spacegroup": 87
}
]
}