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=-is_gap_direct&page=148",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=146",
"results": [
{
"id": "mp-30929",
"created_at": "2022-09-04T14:44:27.813608Z",
"structure_string": "Hg16 As8 O28\n1.0\n7.539447 0.000000 0.000000\n0.000000 10.274889 0.000000\n0.000000 0.000000 12.485596\nHg As O\n16 8 28\ndirect\n0.053789 0.104633 0.451155 Hg\n0.553789 0.395367 0.548845 Hg\n0.446211 0.604633 0.048845 Hg\n0.946211 0.895367 0.951155 Hg\n0.946211 0.895367 0.548845 Hg\n0.446211 0.604633 0.451155 Hg\n0.553789 0.395367 0.951155 Hg\n0.053789 0.104633 0.048845 Hg\n0.558090 0.010131 0.402195 Hg\n0.058090 0.489869 0.597805 Hg\n0.941910 0.510131 0.097805 Hg\n0.441910 0.989869 0.902195 Hg\n0.441910 0.989869 0.597805 Hg\n0.941910 0.510131 0.402195 Hg\n0.058090 0.489869 0.902195 Hg\n0.558090 0.010131 0.097805 Hg\n0.318574 0.696766 0.750000 As\n0.818574 0.803234 0.250000 As\n0.181426 0.196766 0.750000 As\n0.681426 0.303234 0.250000 As\n0.722778 0.761933 0.750000 As\n0.222778 0.738067 0.250000 As\n0.777222 0.261933 0.750000 As\n0.277222 0.238067 0.250000 As\n0.214681 0.545369 0.750000 O\n0.714681 0.954631 0.250000 O\n0.285319 0.045369 0.750000 O\n0.785319 0.454631 0.250000 O\n0.551028 0.641882 0.750000 O\n0.051028 0.858118 0.250000 O\n0.948972 0.141882 0.750000 O\n0.448972 0.358118 0.250000 O\n0.634759 0.914786 0.750000 O\n0.134759 0.585214 0.250000 O\n0.865241 0.414786 0.750000 O\n0.365241 0.085214 0.250000 O\n0.156684 0.270955 0.364265 O\n0.656684 0.229045 0.635735 O\n0.343316 0.770955 0.135735 O\n0.843316 0.729045 0.864265 O\n0.843316 0.729045 0.635735 O\n0.343316 0.770955 0.364265 O\n0.656684 0.229045 0.864265 O\n0.156684 0.270955 0.135735 O\n0.213641 0.271867 0.869487 O\n0.713641 0.228133 0.130513 O\n0.286359 0.771867 0.630513 O\n0.786359 0.728133 0.369487 O\n0.213641 0.271867 0.630513 O\n0.713641 0.228133 0.369487 O\n0.286359 0.771867 0.869487 O\n0.786359 0.728133 0.130513 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Hg",
"As",
"O"
],
"chemical_system": "As-Hg-O",
"density": 7.308125985337499,
"density_atomic": 0.05376224973707247,
"volume": 967.2214286847953,
"volume_molar": 11.201429980054113,
"formula_full": "Hg16 As8 O28",
"formula_reduced": "Hg4As2O7",
"formula_anonymous": "A2B4C7",
"energy": -241.16872855,
"energy_per_atom": -4.637860164423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.93272855,
"band_gap": 1.1206,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0172552,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.627000Z",
"spacegroup": 62
},
{
"id": "mp-733610",
"created_at": "2022-09-04T14:44:55.725695Z",
"structure_string": "H14 C6 N6 O10\n1.0\n3.395335 6.325480 0.000000\n-3.395335 6.325480 0.000000\n0.000000 3.872471 8.024417\nH C N O\n14 6 6 10\ndirect\n0.942632 0.057368 0.750000 H\n0.057368 0.942632 0.250000 H\n0.598134 0.651935 0.508437 H\n0.348065 0.401866 0.991563 H\n0.401866 0.348065 0.491563 H\n0.651935 0.598134 0.008437 H\n0.615329 0.014303 0.089885 H\n0.985697 0.384671 0.410115 H\n0.384671 0.985697 0.910115 H\n0.014303 0.615329 0.589885 H\n0.407176 0.069985 0.246981 H\n0.930015 0.592824 0.253019 H\n0.592824 0.930015 0.753019 H\n0.069985 0.407176 0.746981 H\n0.261638 0.884763 0.604499 C\n0.115237 0.738362 0.895501 C\n0.738362 0.115237 0.395501 C\n0.884763 0.261638 0.104499 C\n0.497012 0.502988 0.750000 C\n0.502988 0.497012 0.250000 C\n0.094319 0.905681 0.750000 N\n0.905681 0.094319 0.250000 N\n0.460373 0.680251 0.611364 N\n0.319749 0.539627 0.888636 N\n0.539627 0.319749 0.388636 N\n0.680251 0.460373 0.111364 N\n0.233525 0.041083 0.476889 O\n0.958917 0.766475 0.023111 O\n0.766475 0.958917 0.523111 O\n0.041083 0.233525 0.976889 O\n0.678871 0.321129 0.750000 O\n0.321129 0.678871 0.250000 O\n0.471100 0.137853 0.135176 O\n0.862147 0.528900 0.364824 O\n0.528900 0.862147 0.864824 O\n0.137853 0.471100 0.635176 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.5908130235279305,
"density_atomic": 0.10444385630086978,
"volume": 344.6827920284307,
"volume_molar": 5.765911919847266,
"formula_full": "H14 C6 N6 O10",
"formula_reduced": "H7C3N3O5",
"formula_anonymous": "A3B3C5D7",
"energy": -239.34863908,
"energy_per_atom": -6.648573307777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.31263908,
"band_gap": 4.741899999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001757,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.894000Z",
"spacegroup": 15
},
{
"id": "mp-28558",
"created_at": "2022-09-04T14:44:55.735727Z",
"structure_string": "Rb4 Ge4 Br12\n1.0\n7.782599 0.000000 0.000000\n0.000000 8.368039 0.000000\n0.000000 0.000000 11.405517\nRb Ge Br\n4 4 12\ndirect\n0.974931 0.422475 0.749414 Rb\n0.474931 0.077525 0.249414 Rb\n0.525069 0.922475 0.749414 Rb\n0.025069 0.577525 0.249414 Rb\n0.483716 0.469220 0.519058 Ge\n0.516284 0.530780 0.019058 Ge\n0.016284 0.969220 0.519058 Ge\n0.983716 0.030780 0.019058 Ge\n0.323681 0.781282 0.037429 Br\n0.176319 0.281282 0.037429 Br\n0.823681 0.718718 0.537429 Br\n0.292751 0.816267 0.468861 Br\n0.207249 0.316267 0.468861 Br\n0.792752 0.683733 0.968861 Br\n0.428152 0.498881 0.740437 Br\n0.707248 0.183733 0.968861 Br\n0.928152 0.001119 0.240437 Br\n0.571848 0.501119 0.240437 Br\n0.071848 0.998881 0.740437 Br\n0.676319 0.218718 0.537429 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Rb",
"Ge",
"Br"
],
"chemical_system": "Br-Ge-Rb",
"density": 3.5573955530283308,
"density_atomic": 0.02692567937384971,
"volume": 742.785343400622,
"volume_molar": 22.365789462117416,
"formula_full": "Rb4 Ge4 Br12",
"formula_reduced": "RbGeBr3",
"formula_anonymous": "ABC3",
"energy": -70.39414948,
"energy_per_atom": -3.5197074739999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.98614948000001,
"band_gap": 1.9851,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009327,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.873000Z",
"spacegroup": 33
},
{
"id": "mp-5048",
"created_at": "2022-09-04T14:44:51.263633Z",
"structure_string": "Li2 Ga2 Te4\n1.0\n-3.204231 3.204231 6.004593\n3.204231 -3.204231 6.004593\n3.204231 3.204231 -6.004593\nLi Ga Te\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Ga\n0.750000 0.250000 0.500000 Ga\n0.639691 0.625000 0.514691 Te\n0.375000 0.889691 0.014691 Te\n0.875000 0.360309 0.985309 Te\n0.110309 0.125000 0.485309 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Ga",
"Te"
],
"chemical_system": "Ga-Li-Te",
"density": 4.469387747889063,
"density_atomic": 0.03244133999241699,
"volume": 246.59893832591263,
"volume_molar": 18.563168973315058,
"formula_full": "Li2 Ga2 Te4",
"formula_reduced": "LiGaTe2",
"formula_anonymous": "ABC2",
"energy": -29.16494782,
"energy_per_atom": -3.6456184775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.47694782,
"band_gap": 1.5885000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008574,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.265000Z",
"spacegroup": 122
},
{
"id": "mp-4006",
"created_at": "2022-09-04T14:44:51.475485Z",
"structure_string": "Er2 P2 O8\n1.0\n-3.455935 3.455935 3.009428\n3.455935 -3.455935 3.009428\n3.455935 3.455935 -3.009428\nEr P O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Er\n0.750000 0.250000 0.500000 Er\n0.250000 0.750000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.838278 0.663010 0.824732 O\n0.263546 0.588278 0.675268 O\n0.913010 0.588278 0.324732 O\n0.838278 0.013546 0.175268 O\n0.986454 0.161722 0.824732 O\n0.411722 0.086990 0.675268 O\n0.411722 0.736454 0.324732 O\n0.336990 0.161722 0.175268 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Er",
"P",
"O"
],
"chemical_system": "Er-O-P",
"density": 6.057410245219777,
"density_atomic": 0.08346533987636223,
"volume": 143.772253462044,
"volume_molar": 7.215139564423553,
"formula_full": "Er2 P2 O8",
"formula_reduced": "ErPO4",
"formula_anonymous": "ABC4",
"energy": -101.69847338999998,
"energy_per_atom": -8.474872782499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.20247339,
"band_gap": 5.919600000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.650000Z",
"spacegroup": 141
},
{
"id": "mp-1214675",
"created_at": "2022-09-04T14:44:56.723467Z",
"structure_string": "Ba10 Cr6 Cl2 O24\n1.0\n0.000000 0.000000 -7.931270\n-5.437026 -9.417205 0.000000\n-5.437026 9.417205 0.000000\nBa Cr Cl O\n10 6 2 24\ndirect\n0.999210 0.666667 0.333333 Ba\n0.000790 0.333333 0.666667 Ba\n0.499210 0.333333 0.666667 Ba\n0.500790 0.666667 0.333333 Ba\n0.750000 0.732916 0.007102 Ba\n0.250000 0.267084 0.992898 Ba\n0.750000 0.274186 0.267084 Ba\n0.250000 0.725814 0.732916 Ba\n0.750000 0.992898 0.725814 Ba\n0.250000 0.007102 0.274186 Ba\n0.750000 0.599968 0.634558 Cr\n0.250000 0.400032 0.365442 Cr\n0.750000 0.034590 0.400032 Cr\n0.250000 0.965410 0.599968 Cr\n0.750000 0.365442 0.965410 Cr\n0.250000 0.634558 0.034590 Cr\n0.750000 0.000000 0.000000 Cl\n0.250000 0.000000 0.000000 Cl\n0.750000 0.850880 0.331601 O\n0.250000 0.149120 0.668399 O\n0.750000 0.480721 0.149120 O\n0.250000 0.519279 0.850880 O\n0.750000 0.668399 0.519279 O\n0.250000 0.331601 0.480721 O\n0.750000 0.414745 0.547104 O\n0.250000 0.585255 0.452896 O\n0.750000 0.132360 0.585255 O\n0.250000 0.867640 0.414745 O\n0.750000 0.452896 0.867640 O\n0.250000 0.547104 0.132360 O\n0.927614 0.648761 0.738560 O\n0.072386 0.351239 0.261440 O\n0.927614 0.089799 0.351239 O\n0.427614 0.351239 0.261440 O\n0.072386 0.910201 0.648761 O\n0.572386 0.648761 0.738560 O\n0.927614 0.261440 0.910201 O\n0.427614 0.910201 0.648761 O\n0.072386 0.738560 0.089799 O\n0.572386 0.089799 0.351239 O\n0.427614 0.738560 0.089799 O\n0.572386 0.261440 0.910201 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ba",
"Cr",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Cr-O",
"density": 4.375571166349081,
"density_atomic": 0.051712213262060415,
"volume": 812.1872445713718,
"volume_molar": 11.64549026258416,
"formula_full": "Ba10 Cr6 Cl2 O24",
"formula_reduced": "Ba5Cr3ClO12",
"formula_anonymous": "AB3C5D12",
"energy": -311.31606925,
"energy_per_atom": -7.412287363095238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.60606925,
"band_gap": 1.0844000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0054628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.669000Z",
"spacegroup": 176
},
{
"id": "mp-1101074",
"created_at": "2022-09-04T14:44:51.434435Z",
"structure_string": "La2 F6\n1.0\n4.198685 0.000000 0.000000\n0.000000 4.663932 0.000000\n0.000000 0.000000 5.332495\nLa F\n2 6\ndirect\n0.500000 0.275539 0.000000 La\n0.000000 0.724461 0.500000 La\n0.000000 0.171669 0.251470 F\n0.000000 0.171669 0.748530 F\n0.500000 0.828331 0.248530 F\n0.500000 0.828331 0.751470 F\n0.000000 0.612134 0.000000 F\n0.500000 0.387866 0.500000 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"La",
"F"
],
"chemical_system": "F-La",
"density": 6.230445127376018,
"density_atomic": 0.07661151078003885,
"volume": 104.42295052722551,
"volume_molar": 7.8606213331183525,
"formula_full": "La2 F6",
"formula_reduced": "LaF3",
"formula_anonymous": "AB3",
"energy": -56.31872554,
"energy_per_atom": -7.0398406925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.54672554,
"band_gap": 5.1214,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.359000Z",
"spacegroup": 59
},
{
"id": "mp-1112127",
"created_at": "2022-09-04T14:44:53.592430Z",
"structure_string": "Cs2 Rb1 Er1 Cl6\n1.0\n0.000000 5.764170 5.764170\n5.764170 0.000000 5.764170\n5.764170 5.764170 0.000000\nCs Rb Er Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Er\n0.772950 0.227050 0.227050 Cl\n0.227050 0.227050 0.772950 Cl\n0.227050 0.772950 0.772950 Cl\n0.227050 0.772950 0.227050 Cl\n0.772950 0.227050 0.772950 Cl\n0.772950 0.772950 0.227050 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"Er",
"Cl"
],
"chemical_system": "Cl-Cs-Er-Rb",
"density": 3.170136963993092,
"density_atomic": 0.026107161876530578,
"volume": 383.03665665740743,
"volume_molar": 23.06700662630699,
"formula_full": "Cs2 Rb1 Er1 Cl6",
"formula_reduced": "Cs2RbErCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.50171021,
"energy_per_atom": -4.3501710209999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.81771021,
"band_gap": 5.067,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004677,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.831000Z",
"spacegroup": 225
},
{
"id": "mp-1197812",
"created_at": "2022-09-04T14:44:46.709600Z",
"structure_string": "K4 Hg4 H8 I12 O4\n1.0\n8.697245 0.000000 0.000000\n0.000000 9.641588 0.000000\n0.000000 0.000000 11.982071\nK Hg H I O\n4 4 8 12 4\ndirect\n0.556597 0.844866 0.569776 K\n0.443403 0.155134 0.069776 K\n0.943403 0.344866 0.069776 K\n0.056597 0.655134 0.569776 K\n0.245097 0.202976 0.427302 Hg\n0.754903 0.797024 0.927302 Hg\n0.254903 0.702976 0.927302 Hg\n0.745097 0.297024 0.427302 Hg\n0.935657 0.933160 0.497177 H\n0.064343 0.066840 0.997177 H\n0.564343 0.433160 0.997177 H\n0.435657 0.566840 0.497177 H\n0.899637 0.969398 0.619744 H\n0.100363 0.030602 0.119744 H\n0.600363 0.469398 0.119744 H\n0.399637 0.530602 0.619744 H\n0.236783 0.922097 0.364879 I\n0.763217 0.077903 0.864879 I\n0.263217 0.422097 0.864879 I\n0.736783 0.577903 0.364879 I\n0.263816 0.415078 0.270338 I\n0.736184 0.584922 0.770338 I\n0.236184 0.915078 0.770338 I\n0.763816 0.084922 0.270338 I\n0.503928 0.227056 0.584555 I\n0.496072 0.772944 0.084555 I\n0.996072 0.727056 0.084555 I\n0.003928 0.272944 0.584555 I\n0.877558 0.900155 0.562268 O\n0.122442 0.099845 0.062268 O\n0.622442 0.400155 0.062268 O\n0.377558 0.599845 0.562268 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
"K",
"Hg",
"H",
"I",
"O"
],
"chemical_system": "H-Hg-I-K-O",
"density": 4.220378118135197,
"density_atomic": 0.03184841443097207,
"volume": 1004.7595954692338,
"volume_molar": 18.9087616058637,
"formula_full": "K4 Hg4 H8 I12 O4",
"formula_reduced": "KHgH2I3O",
"formula_anonymous": "ABCD2E3",
"energy": -105.94616321,
"energy_per_atom": -3.3108176003125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.65016321,
"band_gap": 1.8557,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0036279,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.629000Z",
"spacegroup": 33
},
{
"id": "mp-1215110",
"created_at": "2022-09-04T14:45:02.794674Z",
"structure_string": "Co4 Mo12 O72\n1.0\n19.964813 0.000000 0.000000\n0.000000 7.773302 0.000000\n0.000000 3.288803 10.691938\nCo Mo O\n4 12 72\ndirect\n0.510308 0.740364 0.779162 Co\n0.489692 0.259636 0.220838 Co\n0.010308 0.759636 0.220838 Co\n0.989692 0.240364 0.779162 Co\n0.231206 0.136027 0.783461 Mo\n0.768794 0.863973 0.216539 Mo\n0.731206 0.363973 0.216539 Mo\n0.268794 0.636027 0.783461 Mo\n0.141703 0.913948 0.624192 Mo\n0.858297 0.086052 0.375808 Mo\n0.641703 0.586052 0.375808 Mo\n0.358297 0.413948 0.624192 Mo\n0.263817 0.227336 0.464987 Mo\n0.736183 0.772664 0.535013 Mo\n0.763817 0.272664 0.535013 Mo\n0.236183 0.727336 0.464987 Mo\n0.264582 0.471961 0.494595 O\n0.735418 0.528039 0.505405 O\n0.764582 0.028039 0.505405 O\n0.235418 0.971961 0.494595 O\n0.049200 0.336283 0.661293 O\n0.950800 0.663717 0.338707 O\n0.549200 0.163717 0.338707 O\n0.450800 0.836283 0.661293 O\n0.334377 0.739513 0.249650 O\n0.665623 0.260487 0.750350 O\n0.834377 0.760487 0.750350 O\n0.165623 0.239513 0.249650 O\n0.052112 0.558923 0.309302 O\n0.947888 0.441077 0.690698 O\n0.552112 0.941077 0.690698 O\n0.447888 0.058923 0.309302 O\n0.414555 0.474181 0.503483 O\n0.585445 0.525819 0.496517 O\n0.914555 0.025819 0.496517 O\n0.085445 0.974181 0.503483 O\n0.239816 0.867510 0.768645 O\n0.760184 0.132490 0.231355 O\n0.739816 0.632490 0.231355 O\n0.260184 0.367510 0.768645 O\n0.572080 0.640436 0.893748 O\n0.427920 0.359564 0.106252 O\n0.072080 0.859564 0.106252 O\n0.927920 0.140436 0.893748 O\n0.031598 0.050435 0.876900 O\n0.968402 0.949565 0.123100 O\n0.531598 0.449565 0.123100 O\n0.468402 0.550435 0.876900 O\n0.786938 0.550023 0.966636 O\n0.213062 0.449977 0.033364 O\n0.286938 0.949977 0.033364 O\n0.713062 0.050023 0.966636 O\n0.179587 0.154479 0.633872 O\n0.820413 0.845521 0.366128 O\n0.679587 0.345521 0.366128 O\n0.320413 0.654479 0.633872 O\n0.318970 0.255549 0.345429 O\n0.681030 0.744451 0.654571 O\n0.818970 0.244451 0.654571 O\n0.181030 0.755549 0.345429 O\n0.318276 0.179833 0.622983 O\n0.681724 0.820167 0.377017 O\n0.818276 0.320167 0.377017 O\n0.181724 0.679833 0.622983 O\n0.172463 0.305587 0.338697 O\n0.827537 0.694413 0.661303 O\n0.672463 0.194413 0.661303 O\n0.327537 0.805587 0.338697 O\n0.094569 0.846341 0.758471 O\n0.905431 0.153659 0.241529 O\n0.594569 0.653659 0.241529 O\n0.405431 0.346341 0.758471 O\n0.476382 0.918318 0.831371 O\n0.523618 0.081682 0.168629 O\n0.976382 0.581682 0.168629 O\n0.023618 0.418318 0.831371 O\n0.452636 0.428918 0.275772 O\n0.547364 0.571082 0.724228 O\n0.952636 0.071082 0.724228 O\n0.047364 0.928918 0.275772 O\n0.169710 0.102682 0.891992 O\n0.830290 0.897318 0.108008 O\n0.669710 0.397318 0.108008 O\n0.330290 0.602682 0.891992 O\n0.305215 0.013499 0.918642 O\n0.694785 0.986501 0.081358 O\n0.805215 0.486501 0.081358 O\n0.194785 0.513499 0.918642 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Co",
"Mo",
"O"
],
"chemical_system": "Co-Mo-O",
"density": 2.540852039907556,
"density_atomic": 0.053034130496163547,
"volume": 1659.3088106981572,
"volume_molar": 11.355217298105108,
"formula_full": "Co4 Mo12 O72",
"formula_reduced": "Co(MoO6)3",
"formula_anonymous": "AB3C18",
"energy": -552.91153578,
"energy_per_atom": -6.283085633863636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -496.34353578,
"band_gap": 0.0715999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 52.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.914000Z",
"spacegroup": 14
},
{
"id": "mp-27483",
"created_at": "2022-09-04T14:44:51.508144Z",
"structure_string": "Li40 Tl8 O32\n1.0\n13.421357 0.000000 0.000000\n0.000000 13.421357 0.000000\n0.000000 0.000000 4.790538\nLi Tl O\n40 8 32\ndirect\n0.870545 0.129455 0.500000 Li\n0.629455 0.629455 0.000000 Li\n0.370545 0.370545 0.000000 Li\n0.129455 0.870545 0.500000 Li\n0.629455 0.370545 0.000000 Li\n0.870545 0.870545 0.500000 Li\n0.129455 0.129455 0.500000 Li\n0.370545 0.629455 0.000000 Li\n0.891465 0.360047 0.563456 Li\n0.108535 0.639953 0.563456 Li\n0.139953 0.391465 0.063456 Li\n0.860047 0.608535 0.063456 Li\n0.360047 0.891465 0.436544 Li\n0.391465 0.139953 0.936544 Li\n0.608535 0.860047 0.936544 Li\n0.639953 0.108535 0.436544 Li\n0.608535 0.139953 0.936544 Li\n0.391465 0.860047 0.936544 Li\n0.360047 0.108535 0.436544 Li\n0.761536 0.238464 0.000000 Li\n0.139953 0.608535 0.063456 Li\n0.108535 0.360047 0.563456 Li\n0.891465 0.639953 0.563456 Li\n0.860047 0.391465 0.063456 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.905970 Li\n0.500000 0.000000 0.405970 Li\n0.000000 0.500000 0.594030 Li\n0.000000 0.500000 0.094030 Li\n0.261536 0.738464 0.500000 Li\n0.238464 0.238464 0.000000 Li\n0.761536 0.761536 0.000000 Li\n0.738464 0.261536 0.500000 Li\n0.238464 0.761536 0.000000 Li\n0.261536 0.261536 0.500000 Li\n0.738464 0.738464 0.500000 Li\n0.639953 0.891465 0.436544 Li\n0.227537 0.000000 0.963148 Tl\n0.772463 0.000000 0.963148 Tl\n0.500000 0.727537 0.463148 Tl\n0.500000 0.272463 0.463148 Tl\n0.000000 0.227537 0.036852 Tl\n0.727537 0.500000 0.536852 Tl\n0.272463 0.500000 0.536852 Tl\n0.000000 0.772463 0.036852 Tl\n0.260046 0.864590 0.721889 O\n0.739954 0.135410 0.721889 O\n0.635410 0.760046 0.221889 O\n0.364590 0.239954 0.221889 O\n0.864590 0.260046 0.278111 O\n0.760046 0.635410 0.778111 O\n0.239954 0.364590 0.778111 O\n0.135410 0.739954 0.278111 O\n0.239954 0.635410 0.778111 O\n0.760046 0.364590 0.778111 O\n0.864590 0.739954 0.278111 O\n0.135410 0.260046 0.278111 O\n0.635410 0.239954 0.221889 O\n0.739954 0.864590 0.721889 O\n0.260046 0.135410 0.721889 O\n0.364590 0.760046 0.221889 O\n0.114528 0.000000 0.272953 O\n0.885472 0.000000 0.272953 O\n0.500000 0.614528 0.772953 O\n0.500000 0.385472 0.772953 O\n0.000000 0.383938 0.837218 O\n0.614528 0.500000 0.227047 O\n0.385472 0.500000 0.227047 O\n0.000000 0.885472 0.727047 O\n0.616062 0.000000 0.162782 O\n0.383938 0.000000 0.162782 O\n0.500000 0.116062 0.662782 O\n0.500000 0.883938 0.662782 O\n0.000000 0.616062 0.837218 O\n0.116062 0.500000 0.337218 O\n0.883938 0.500000 0.337218 O\n0.000000 0.114528 0.727047 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Li",
"Tl",
"O"
],
"chemical_system": "Li-O-Tl",
"density": 4.665816674379055,
"density_atomic": 0.0927070668189312,
"volume": 862.9331370849028,
"volume_molar": 6.495881022492076,
"formula_full": "Li40 Tl8 O32",
"formula_reduced": "Li5TlO4",
"formula_anonymous": "AB4C5",
"energy": -404.62045819,
"energy_per_atom": -5.0577557273750005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.63645819,
"band_gap": 1.66,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004722,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.682000Z",
"spacegroup": 137
},
{
"id": "mp-1035962",
"created_at": "2022-09-04T14:44:53.040486Z",
"structure_string": "K1 Y1 Mg14 O16\n1.0\n8.730965 0.000000 0.000000\n0.000000 8.730965 0.000000\n0.000000 0.000000 4.443064\nK Y Mg O\n1 1 14 16\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.263762 0.000000 0.500000 Mg\n0.736238 0.000000 0.500000 Mg\n0.251115 0.500000 0.500000 Mg\n0.748885 0.500000 0.500000 Mg\n0.000000 0.263762 0.500000 Mg\n0.500000 0.251115 0.500000 Mg\n0.000000 0.736238 0.500000 Mg\n0.500000 0.748885 0.500000 Mg\n0.257124 0.257124 0.000000 Mg\n0.742876 0.257124 0.000000 Mg\n0.257124 0.742876 0.000000 Mg\n0.742876 0.742876 0.000000 Mg\n0.000000 0.255133 0.000000 O\n0.500000 0.225578 0.000000 O\n0.000000 0.744867 0.000000 O\n0.500000 0.774422 0.000000 O\n0.247584 0.247584 0.500000 O\n0.752416 0.247584 0.500000 O\n0.247584 0.752416 0.500000 O\n0.752416 0.752416 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.255133 0.000000 0.000000 O\n0.744867 0.000000 0.000000 O\n0.225578 0.500000 0.000000 O\n0.774422 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"Y",
"Mg",
"O"
],
"chemical_system": "K-Mg-O-Y",
"density": 3.5509067094919096,
"density_atomic": 0.0944806592014637,
"volume": 338.6936572041218,
"volume_molar": 6.3739402443825295,
"formula_full": "K1 Y1 Mg14 O16",
"formula_reduced": "KYMg14O16",
"formula_anonymous": "ABC14D16",
"energy": -202.06553234,
"energy_per_atom": -6.314547885625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.07353234,
"band_gap": 1.8842,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.109000Z",
"spacegroup": 123
}
]
}