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=energy_per_atom&page=1736",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=1734",
"results": [
{
"id": "mp-754699",
"created_at": "2022-09-04T14:46:55.317838Z",
"structure_string": "Na4 Ti8 O12\n1.0\n2.578012 -4.465248 0.000000\n2.578012 4.465248 0.000000\n0.000000 0.000000 10.479209\nNa Ti O\n4 8 12\ndirect\n0.333333 0.666667 0.500000 Na\n0.666667 0.333333 0.500000 Na\n0.666667 0.333333 0.000000 Na\n0.333333 0.666667 0.000000 Na\n0.000000 0.666704 0.750000 Ti\n0.333296 0.000000 0.250000 Ti\n0.000000 0.333296 0.250000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.333296 0.333296 0.750000 Ti\n0.666704 0.000000 0.750000 Ti\n0.666704 0.666704 0.250000 Ti\n0.000000 0.685040 0.127264 O\n0.000000 0.685040 0.372736 O\n0.000000 0.314960 0.627264 O\n0.000000 0.314960 0.872736 O\n0.314960 0.000000 0.627264 O\n0.314960 0.000000 0.872736 O\n0.685040 0.000000 0.127264 O\n0.685040 0.000000 0.372736 O\n0.314960 0.314960 0.127264 O\n0.314960 0.314960 0.372736 O\n0.685040 0.685040 0.627264 O\n0.685040 0.685040 0.872736 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Ti",
"O"
],
"chemical_system": "Na-O-Ti",
"density": 4.590002301101812,
"density_atomic": 0.09947689584600154,
"volume": 241.2620518150665,
"volume_molar": 6.0538084836531,
"formula_full": "Na4 Ti8 O12",
"formula_reduced": "NaTi2O3",
"formula_anonymous": "AB2C3",
"energy": -193.9389624,
"energy_per_atom": -8.0807901,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.6949624,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0547072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.902000Z",
"spacegroup": 193
},
{
"id": "mp-1078873",
"created_at": "2022-09-04T14:42:17.844307Z",
"structure_string": "Mn6 Ge2\n1.0\n2.588893 -4.484094 0.000000\n2.588893 4.484094 0.000000\n0.000000 0.000000 4.178426\nMn Ge\n6 2\ndirect\n0.838666 0.161334 0.250000 Mn\n0.838666 0.677331 0.250000 Mn\n0.322669 0.161334 0.250000 Mn\n0.161334 0.838666 0.750000 Mn\n0.161334 0.322669 0.750000 Mn\n0.677331 0.838666 0.750000 Mn\n0.333333 0.666667 0.250000 Ge\n0.666667 0.333333 0.750000 Ge\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mn",
"Ge"
],
"chemical_system": "Ge-Mn",
"density": 8.128816307880612,
"density_atomic": 0.08246287399485819,
"volume": 97.01335416103524,
"volume_molar": 7.3028509294685735,
"formula_full": "Mn6 Ge2",
"formula_reduced": "Mn3Ge",
"formula_anonymous": "AB3",
"energy": -64.64538038,
"energy_per_atom": -8.0806725475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.64538038,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.7762286,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.805000Z",
"spacegroup": 194
},
{
"id": "mp-1215552",
"created_at": "2022-09-04T14:40:24.155286Z",
"structure_string": "Zr2 Al1 Fe3\n1.0\n4.370751 -2.505985 0.000000\n4.370751 2.505985 0.000000\n2.933936 0.000000 4.095783\nZr Al Fe\n2 1 3\ndirect\n0.121492 0.121492 0.121492 Zr\n0.878508 0.878508 0.878508 Zr\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"Al",
"Fe"
],
"chemical_system": "Al-Fe-Zr",
"density": 6.97666914090075,
"density_atomic": 0.06687284237346336,
"volume": 89.7225209374521,
"volume_molar": 9.005360840456396,
"formula_full": "Zr2 Al1 Fe3",
"formula_reduced": "Zr2AlFe3",
"formula_anonymous": "AB2C3",
"energy": -48.48378561,
"energy_per_atom": -8.080630935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.48378561,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.5203218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.668000Z",
"spacegroup": 166
},
{
"id": "mp-19276",
"created_at": "2022-09-04T14:46:21.118745Z",
"structure_string": "Ba2 Mo2 O8\n1.0\n-2.851691 2.851691 6.539074\n2.851691 -2.851691 6.539074\n2.851691 2.851691 -6.539074\nBa Mo O\n2 2 8\ndirect\n0.750000 0.250000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.250000 0.750000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.293647 0.907648 0.854465 O\n0.053183 0.439182 0.145535 O\n0.189182 0.543647 0.885999 O\n0.657648 0.303183 0.114001 O\n0.456353 0.342352 0.645535 O\n0.696817 0.810818 0.354465 O\n0.560818 0.706353 0.614001 O\n0.092352 0.946817 0.385999 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Mo",
"O"
],
"chemical_system": "Ba-Mo-O",
"density": 4.641315740131572,
"density_atomic": 0.05641571187756979,
"volume": 212.7067017436867,
"volume_molar": 10.67458082079849,
"formula_full": "Ba2 Mo2 O8",
"formula_reduced": "BaMoO4",
"formula_anonymous": "ABC4",
"energy": -96.96756525,
"energy_per_atom": -8.0806304375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.06756525,
"band_gap": 3.7927,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0043633,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.083000Z",
"spacegroup": 88
},
{
"id": "mp-754012",
"created_at": "2022-09-04T14:48:19.968416Z",
"structure_string": "Mn2 C4 O12\n1.0\n2.334388 1.039014 -3.907634\n2.334174 10.235707 4.117069\n2.334385 -1.039082 3.907719\nMn C O\n2 4 12\ndirect\n0.749990 0.749989 0.500057 Mn\n0.250019 0.250010 0.500005 Mn\n0.883251 0.350156 0.766454 C\n0.383244 0.850151 0.766468 C\n0.616774 0.149854 0.233516 C\n0.116755 0.649837 0.233560 C\n0.909522 0.147654 0.268303 O\n0.409684 0.647644 0.268343 O\n0.141251 0.352359 0.057030 O\n0.641380 0.852320 0.057240 O\n0.915797 0.352361 0.506248 O\n0.415830 0.852346 0.506139 O\n0.584171 0.147656 0.493660 O\n0.084135 0.647649 0.493853 O\n0.358800 0.147655 0.942961 O\n0.858618 0.647648 0.942829 O\n0.590478 0.352369 0.731685 O\n0.090302 0.852340 0.731650 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"C",
"O"
],
"chemical_system": "C-Mn-O",
"density": 2.810857554656713,
"density_atomic": 0.08707706719184874,
"volume": 206.71343880177184,
"volume_molar": 6.915874585821754,
"formula_full": "Mn2 C4 O12",
"formula_reduced": "Mn(CO3)2",
"formula_anonymous": "AB2C6",
"energy": -145.45070214,
"energy_per_atom": -8.080594563333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.87070214,
"band_gap": 0.999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.47e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:26.894000Z",
"spacegroup": 148
},
{
"id": "mp-1246603",
"created_at": "2022-09-04T14:39:23.550240Z",
"structure_string": "Nb16 Te12 N8\n1.0\n5.799205 0.000000 0.000000\n0.000000 10.504253 0.000000\n0.000000 0.000000 12.526906\nNb Te N\n16 12 8\ndirect\n0.608790 0.250000 0.836506 Nb\n0.108790 0.250000 0.663494 Nb\n0.391210 0.750000 0.163494 Nb\n0.891210 0.750000 0.336506 Nb\n0.660406 0.250000 0.555664 Nb\n0.160406 0.250000 0.944336 Nb\n0.339594 0.750000 0.444336 Nb\n0.839594 0.750000 0.055664 Nb\n0.741444 0.460435 0.012175 Nb\n0.241444 0.039565 0.487825 Nb\n0.258556 0.960435 0.987825 Nb\n0.758556 0.539565 0.512175 Nb\n0.258556 0.539565 0.987825 Nb\n0.758556 0.960435 0.512175 Nb\n0.741444 0.039565 0.012175 Nb\n0.241444 0.460435 0.487825 Nb\n0.871808 0.250000 0.133144 Te\n0.371808 0.250000 0.366856 Te\n0.128192 0.750000 0.866856 Te\n0.628192 0.750000 0.633144 Te\n0.537898 0.553099 0.316364 Te\n0.037898 0.946901 0.183636 Te\n0.462102 0.053099 0.683636 Te\n0.962102 0.446901 0.816364 Te\n0.462102 0.446901 0.683636 Te\n0.962102 0.053099 0.816364 Te\n0.537898 0.946901 0.316364 Te\n0.037898 0.553099 0.183636 Te\n0.553993 0.619925 0.054893 N\n0.053993 0.880075 0.445107 N\n0.446007 0.119925 0.945107 N\n0.946007 0.380075 0.554893 N\n0.446007 0.380075 0.945107 N\n0.946007 0.119925 0.554893 N\n0.553993 0.880075 0.054893 N\n0.053993 0.619925 0.445107 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Nb",
"Te",
"N"
],
"chemical_system": "N-Nb-Te",
"density": 6.810548352236695,
"density_atomic": 0.04717642721519543,
"volume": 763.0929708980691,
"volume_molar": 12.765148010318768,
"formula_full": "Nb16 Te12 N8",
"formula_reduced": "Nb4Te3N2",
"formula_anonymous": "A2B3C4",
"energy": -290.8976227,
"energy_per_atom": -8.080489519444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.9456227,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053858,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.307000Z",
"spacegroup": 62
},
{
"id": "mp-1186350",
"created_at": "2022-09-04T14:40:42.795507Z",
"structure_string": "Ni1 Ir3\n1.0\n-1.898299 1.898299 3.812526\n1.898299 -1.898299 3.812526\n1.898299 1.898299 -3.812526\nNi Ir\n1 3\ndirect\n0.000000 0.000000 0.000000 Ni\n0.750000 0.250000 0.500000 Ir\n0.250000 0.750000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ni",
"Ir"
],
"chemical_system": "Ir-Ni",
"density": 19.19801207443626,
"density_atomic": 0.07278769188137217,
"volume": 54.95434594243096,
"volume_molar": 8.273570165976354,
"formula_full": "Ni1 Ir3",
"formula_reduced": "NiIr3",
"formula_anonymous": "AB3",
"energy": -32.32184702,
"energy_per_atom": -8.080461755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.32184702,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2283473,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.783000Z",
"spacegroup": 139
},
{
"id": "mp-1204070",
"created_at": "2022-09-04T14:48:27.201408Z",
"structure_string": "Si18 O36\n1.0\n8.323067 0.000000 0.000000\n4.158841 7.211207 0.000000\n0.063458 0.022183 10.426628\nSi O\n18 36\ndirect\n0.458338 0.827171 0.413821 Si\n0.125573 0.499160 0.750977 Si\n0.788811 0.164448 0.084276 Si\n0.206988 0.460788 0.417997 Si\n0.875699 0.130618 0.749088 Si\n0.539255 0.793674 0.084199 Si\n0.835016 0.209931 0.418796 Si\n0.499142 0.878915 0.748504 Si\n0.160863 0.545576 0.081060 Si\n0.124301 0.869382 0.250912 Si\n0.793012 0.539212 0.582003 Si\n0.460745 0.206326 0.915801 Si\n0.500858 0.121085 0.251496 Si\n0.164984 0.790069 0.581204 Si\n0.839137 0.454424 0.918940 Si\n0.874427 0.500840 0.249023 Si\n0.541662 0.172829 0.586179 Si\n0.211189 0.835552 0.915724 Si\n0.668280 0.673873 0.208678 O\n0.336434 0.342338 0.542313 O\n0.002214 0.008740 0.873530 O\n0.157736 0.667720 0.207559 O\n0.838988 0.330062 0.544273 O\n0.496790 0.000932 0.874556 O\n0.665656 0.161987 0.209087 O\n0.332525 0.832928 0.539048 O\n0.001693 0.498229 0.876548 O\n0.003245 0.005160 0.373060 O\n0.668928 0.673930 0.705477 O\n0.332275 0.339915 0.040614 O\n0.501154 0.993505 0.373336 O\n0.168168 0.664849 0.707368 O\n0.826966 0.333151 0.042122 O\n0.998275 0.502338 0.376222 O\n0.667664 0.170730 0.709011 O\n0.333404 0.831414 0.040076 O\n0.666596 0.168586 0.959924 O\n0.332336 0.829270 0.290989 O\n0.001725 0.497662 0.623778 O\n0.667725 0.660085 0.959386 O\n0.331072 0.326070 0.294523 O\n0.996755 0.994840 0.626940 O\n0.173034 0.666849 0.957878 O\n0.831832 0.335151 0.292632 O\n0.498846 0.006495 0.626664 O\n0.997786 0.991260 0.126470 O\n0.663566 0.657662 0.457687 O\n0.331720 0.326127 0.791322 O\n0.998307 0.501771 0.123452 O\n0.667475 0.167072 0.460952 O\n0.334344 0.838013 0.790913 O\n0.503210 0.999068 0.125444 O\n0.161012 0.669938 0.455727 O\n0.842264 0.332280 0.792441 O\n",
"nsites": 54,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.869771883912792,
"density_atomic": 0.08628961429184775,
"volume": 625.7995292152056,
"volume_molar": 6.9789867638438885,
"formula_full": "Si18 O36",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -436.34358689,
"energy_per_atom": -8.080436794259258,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -411.61158689,
"band_gap": 4.4735,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008627,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:23.330000Z",
"spacegroup": 2
},
{
"id": "mp-571126",
"created_at": "2022-09-04T14:40:24.941565Z",
"structure_string": "Ti2 B1 Rh6\n1.0\n0.000000 3.957474 3.957474\n3.957474 0.000000 3.957474\n3.957474 3.957474 0.000000\nTi B Rh\n2 1 6\ndirect\n0.750000 0.750000 0.750000 Ti\n0.250000 0.250000 0.250000 Ti\n0.500000 0.500000 0.500000 B\n0.758119 0.758119 0.241881 Rh\n0.758119 0.241881 0.241881 Rh\n0.241881 0.758119 0.241881 Rh\n0.241881 0.241881 0.758119 Rh\n0.758119 0.241881 0.758119 Rh\n0.241881 0.758119 0.758119 Rh\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ti",
"B",
"Rh"
],
"chemical_system": "B-Rh-Ti",
"density": 9.69818043943327,
"density_atomic": 0.07260362465171044,
"volume": 123.96075324302657,
"volume_molar": 8.29454560827925,
"formula_full": "Ti2 B1 Rh6",
"formula_reduced": "Ti2BRh6",
"formula_anonymous": "AB2C6",
"energy": -72.72355702,
"energy_per_atom": -8.080395224444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.72355702,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0059086,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.303000Z",
"spacegroup": 225
},
{
"id": "mp-22410",
"created_at": "2022-09-04T14:48:15.508714Z",
"structure_string": "Pb2 W2 O8\n1.0\n-2.783990 2.783990 6.125299\n2.783990 -2.783990 6.125299\n2.783990 2.783990 -6.125299\nPb W O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Pb\n0.250000 0.750000 0.500000 Pb\n0.000000 0.000000 0.000000 W\n0.750000 0.250000 0.500000 W\n0.682621 0.057861 0.904960 O\n0.527661 0.932621 0.124760 O\n0.807861 0.402902 0.875240 O\n0.152902 0.777661 0.095040 O\n0.597098 0.472339 0.404960 O\n0.942139 0.847098 0.624760 O\n0.222339 0.317379 0.375240 O\n0.067379 0.192139 0.595040 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Pb",
"W",
"O"
],
"chemical_system": "O-Pb-W",
"density": 7.957996628301401,
"density_atomic": 0.06319149346752621,
"volume": 189.89897756043285,
"volume_molar": 9.529986442075067,
"formula_full": "Pb2 W2 O8",
"formula_reduced": "PbWO4",
"formula_anonymous": "ABC4",
"energy": -96.96452321,
"energy_per_atom": -8.080376934166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.59252321,
"band_gap": 3.563,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009972,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:01.443000Z",
"spacegroup": 88
},
{
"id": "mp-1020014",
"created_at": "2022-09-04T14:43:08.722669Z",
"structure_string": "Li12 B44 O72\n1.0\n7.952301 0.000000 0.000000\n0.000000 9.771938 0.000000\n0.000000 3.337072 17.685523\nLi B O\n12 44 72\ndirect\n0.183153 0.507304 0.958098 Li\n0.683153 0.992696 0.041902 Li\n0.816847 0.492696 0.041902 Li\n0.316847 0.007304 0.958098 Li\n0.422342 0.722004 0.753561 Li\n0.922342 0.777996 0.246439 Li\n0.577658 0.277996 0.246439 Li\n0.077658 0.222004 0.753561 Li\n0.059514 0.864474 0.579469 Li\n0.559514 0.635526 0.420531 Li\n0.940486 0.135526 0.420531 Li\n0.440486 0.364474 0.579469 Li\n0.630843 0.750782 0.993176 B\n0.130843 0.749218 0.006824 B\n0.369157 0.249218 0.006824 B\n0.869157 0.250782 0.993176 B\n0.580544 0.597545 0.903847 B\n0.080544 0.902455 0.096153 B\n0.419456 0.402455 0.096153 B\n0.919456 0.097545 0.903847 B\n0.385453 0.991278 0.807056 B\n0.885453 0.508722 0.192944 B\n0.614547 0.008722 0.192944 B\n0.114547 0.491278 0.807056 B\n0.601421 0.009140 0.712983 B\n0.101421 0.490860 0.287017 B\n0.398579 0.990860 0.287017 B\n0.898579 0.509140 0.712983 B\n0.655273 0.845693 0.624659 B\n0.155273 0.654307 0.375341 B\n0.344727 0.154307 0.375341 B\n0.844727 0.345693 0.624659 B\n0.710176 0.749585 0.513936 B\n0.210176 0.750415 0.486064 B\n0.289824 0.250415 0.486064 B\n0.789824 0.249585 0.513936 B\n0.941677 0.034907 0.307941 B\n0.441677 0.465093 0.692059 B\n0.058323 0.965093 0.692059 B\n0.558323 0.534907 0.307941 B\n0.065836 0.072207 0.184069 B\n0.565836 0.427793 0.815931 B\n0.934164 0.927793 0.815931 B\n0.434164 0.572207 0.184069 B\n0.374960 0.781412 0.913517 B\n0.874960 0.718588 0.086483 B\n0.625040 0.218588 0.086483 B\n0.125040 0.281412 0.913517 B\n0.941685 0.813855 0.414219 B\n0.441685 0.686145 0.585781 B\n0.058315 0.186145 0.585781 B\n0.558315 0.313855 0.414219 B\n0.008584 0.277799 0.242836 B\n0.508584 0.222201 0.757164 B\n0.991416 0.722201 0.757164 B\n0.491416 0.777799 0.242836 B\n0.235987 0.703382 0.956975 O\n0.735987 0.796618 0.043025 O\n0.764013 0.296618 0.043025 O\n0.264013 0.203382 0.956975 O\n0.496853 0.832059 0.965978 O\n0.996853 0.667941 0.034022 O\n0.503147 0.167941 0.034022 O\n0.003147 0.332059 0.965978 O\n0.457855 0.686286 0.870685 O\n0.957855 0.813714 0.129315 O\n0.542145 0.313714 0.129315 O\n0.042145 0.186286 0.870685 O\n0.660354 0.622329 0.969938 O\n0.160354 0.877671 0.030062 O\n0.339646 0.377671 0.030062 O\n0.839646 0.122329 0.969938 O\n0.306545 0.908872 0.867335 O\n0.806545 0.591128 0.132665 O\n0.693455 0.091128 0.132665 O\n0.193455 0.408872 0.867335 O\n0.478830 0.926867 0.756811 O\n0.978830 0.573133 0.243189 O\n0.521170 0.073133 0.243189 O\n0.021170 0.426867 0.756811 O\n0.696239 0.952046 0.662220 O\n0.196239 0.547954 0.337780 O\n0.303761 0.047954 0.337780 O\n0.803761 0.452046 0.662220 O\n0.510874 0.770122 0.639462 O\n0.010874 0.729878 0.360538 O\n0.489126 0.229878 0.360538 O\n0.989126 0.270122 0.639462 O\n0.487648 0.519598 0.756105 O\n0.987648 0.980402 0.243895 O\n0.512352 0.480402 0.243895 O\n0.012352 0.019598 0.756105 O\n0.765144 0.829592 0.566068 O\n0.265144 0.670408 0.433932 O\n0.234856 0.170408 0.433932 O\n0.734856 0.329592 0.566068 O\n0.563534 0.674759 0.525428 O\n0.063534 0.825241 0.474572 O\n0.436466 0.325241 0.474572 O\n0.936466 0.174759 0.525428 O\n0.788573 0.743490 0.447591 O\n0.288573 0.756510 0.552409 O\n0.211427 0.256510 0.552409 O\n0.711427 0.243490 0.447591 O\n0.899426 0.955730 0.375613 O\n0.399426 0.544270 0.624387 O\n0.100574 0.044270 0.624387 O\n0.600574 0.455730 0.375613 O\n0.931686 0.175648 0.304526 O\n0.431686 0.324352 0.695474 O\n0.068314 0.824352 0.695474 O\n0.568314 0.675648 0.304526 O\n0.131462 0.359153 0.277824 O\n0.631462 0.140847 0.722176 O\n0.868538 0.640847 0.722176 O\n0.368538 0.859153 0.277824 O\n0.873110 0.368168 0.203577 O\n0.373110 0.131832 0.796423 O\n0.126890 0.631832 0.796423 O\n0.626890 0.868168 0.203577 O\n0.091882 0.207158 0.187101 O\n0.591882 0.292842 0.812899 O\n0.908118 0.792842 0.812899 O\n0.408118 0.707158 0.187101 O\n0.126159 0.020065 0.122200 O\n0.626159 0.479935 0.877800 O\n0.873841 0.979935 0.877800 O\n0.373841 0.520065 0.122200 O\n",
"nsites": 128,
"nelements": 3,
"elements": [
"Li",
"B",
"O"
],
"chemical_system": "B-Li-O",
"density": 2.0672387128841634,
"density_atomic": 0.09313620746997865,
"volume": 1374.3312453565309,
"volume_molar": 6.465950164377441,
"formula_full": "Li12 B44 O72",
"formula_reduced": "Li3B11O18",
"formula_anonymous": "A3B11C18",
"energy": -1034.28434203,
"energy_per_atom": -8.080346422109375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -984.82034203,
"band_gap": 5.5447,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.004267,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.108000Z",
"spacegroup": 14
},
{
"id": "mp-1008568",
"created_at": "2022-09-04T14:40:36.212492Z",
"structure_string": "Zr1 Ti2\n1.0\n2.365764 -4.097623 0.000000\n2.365764 4.097623 0.000000\n0.000000 0.000000 3.004109\nZr Ti\n1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.666667 0.333333 0.500000 Ti\n0.333333 0.666667 0.500000 Ti\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Zr",
"Ti"
],
"chemical_system": "Ti-Zr",
"density": 5.330206704969721,
"density_atomic": 0.05150769969990522,
"volume": 58.243719239621186,
"volume_molar": 11.691729188230632,
"formula_full": "Zr1 Ti2",
"formula_reduced": "ZrTi2",
"formula_anonymous": "AB2",
"energy": -24.24090828,
"energy_per_atom": -8.08030276,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.24090828,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.673000Z",
"spacegroup": 191
}
]
}