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=density_atomic&page=10264",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=10262",
"results": [
{
"id": "mp-1235059",
"created_at": "2022-09-04T14:48:15.420940Z",
"structure_string": "Li1 O8\n1.0\n4.680267 0.030675 1.916040\n1.982558 4.453103 1.541215\n0.569716 -0.340467 5.069074\nLi O\n1 8\ndirect\n0.495530 0.803706 0.803706 Li\n0.842098 0.333358 0.820393 O\n0.150600 0.233297 0.699617 O\n0.150600 0.699617 0.233297 O\n0.842098 0.820393 0.333358 O\n0.838017 0.255822 0.255822 O\n0.153713 0.741225 0.741225 O\n0.142059 0.152549 0.152549 O\n0.843618 0.864795 0.864795 O\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Li",
"O"
],
"chemical_system": "Li-O",
"density": 2.2038983803088397,
"density_atomic": 0.08852307716082258,
"volume": 101.66840431506266,
"volume_molar": 6.802904906998876,
"formula_full": "Li1 O8",
"formula_reduced": "LiO8",
"formula_anonymous": "AB8",
"energy": -45.3362327,
"energy_per_atom": -5.037359188888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.0482327,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0222966,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:07.188000Z",
"spacegroup": 8
},
{
"id": "mp-1103309",
"created_at": "2022-09-04T14:46:24.386050Z",
"structure_string": "Cu2 W2 O8\n1.0\n5.579047 0.000000 0.000000\n0.000000 4.712824 0.000000\n0.000000 0.326045 5.155633\nCu W O\n2 2 8\ndirect\n0.336174 0.500000 0.250000 Cu\n0.663826 0.500000 0.750000 Cu\n0.817622 0.000000 0.250000 W\n0.182378 0.000000 0.750000 W\n0.608253 0.746113 0.120721 O\n0.608253 0.253887 0.379279 O\n0.391747 0.253887 0.879279 O\n0.391747 0.746113 0.620721 O\n0.106063 0.778770 0.076745 O\n0.106063 0.221230 0.423255 O\n0.893937 0.221230 0.923255 O\n0.893937 0.778770 0.576745 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cu",
"W",
"O"
],
"chemical_system": "Cu-O-W",
"density": 7.628718543250686,
"density_atomic": 0.0885233844719261,
"volume": 135.55740182759985,
"volume_molar": 6.802881290547396,
"formula_full": "Cu2 W2 O8",
"formula_reduced": "CuWO4",
"formula_anonymous": "ABC4",
"energy": -93.94786933,
"energy_per_atom": -7.828989110833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.57586933,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9996806,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.379000Z",
"spacegroup": 13
},
{
"id": "mp-1274983",
"created_at": "2022-09-04T14:42:26.743991Z",
"structure_string": "Li4 Mn8 O12 F4\n1.0\n-4.319684 4.394436 0.032206\n8.340442 4.120624 4.118957\n0.000455 4.362614 -4.361641\nLi Mn O F\n4 8 12 4\ndirect\n0.104685 0.159121 0.939622 Li\n0.103546 0.659262 0.456589 Li\n0.895574 0.840889 0.044240 Li\n0.896133 0.340740 0.560430 Li\n0.502443 0.251488 0.250974 Mn\n0.497534 0.748501 0.753364 Mn\n0.503060 0.500895 0.509181 Mn\n0.496414 0.499089 0.012554 Mn\n0.999794 0.499998 0.016329 Mn\n0.497572 0.999870 0.990785 Mn\n0.502959 0.000179 0.488024 Mn\n0.000225 0.999991 0.482883 Mn\n0.750585 0.399971 0.360609 O\n0.742005 0.891612 0.832765 O\n0.741375 0.391915 0.924484 O\n0.750806 0.899935 0.388564 O\n0.310065 0.388875 0.355694 O\n0.310780 0.888446 0.833571 O\n0.689455 0.611133 0.665911 O\n0.689633 0.111546 0.144059 O\n0.258036 0.607942 0.665975 O\n0.249531 0.099953 0.139011 O\n0.249114 0.600126 0.111184 O\n0.258600 0.108526 0.574336 O\n0.754292 0.642360 0.128218 F\n0.754222 0.142752 0.616720 F\n0.245321 0.357622 0.882955 F\n0.246241 0.857263 0.370971 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.8600113066971313,
"density_atomic": 0.08852372050869804,
"volume": 316.2994035847015,
"volume_molar": 6.802855466754004,
"formula_full": "Li4 Mn8 O12 F4",
"formula_reduced": "LiMn2O3F",
"formula_anonymous": "ABC2D3",
"energy": -212.66330822,
"energy_per_atom": -7.595118150714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.22730822,
"band_gap": 0.7336,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0005121,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.222000Z",
"spacegroup": 15
},
{
"id": "mp-1639105",
"created_at": "2022-09-04T14:45:59.638887Z",
"structure_string": "Cd4 Fe4 O12\n1.0\n5.368265 0.033284 0.000335\n0.033713 5.489189 0.000082\n0.000461 0.000121 7.667267\nCd Fe O\n4 4 12\ndirect\n0.014758 0.951958 0.750007 Cd\n0.492486 0.454472 0.750003 Cd\n0.507543 0.545519 0.250015 Cd\n0.985233 0.048062 0.250002 Cd\n0.499963 0.999970 0.999997 Fe\n0.499999 0.999990 0.499988 Fe\n0.000023 0.500021 0.999958 Fe\n0.999970 0.499995 0.499953 Fe\n0.088172 0.467936 0.250135 O\n0.396252 0.963135 0.249991 O\n0.603745 0.036866 0.750032 O\n0.911850 0.532076 0.749844 O\n0.204028 0.200201 0.552529 O\n0.204210 0.199940 0.947586 O\n0.307143 0.709630 0.552299 O\n0.306916 0.709329 0.947819 O\n0.693085 0.290658 0.052196 O\n0.692861 0.290353 0.447724 O\n0.795790 0.800082 0.052430 O\n0.795974 0.799809 0.447492 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cd",
"Fe",
"O"
],
"chemical_system": "Cd-Fe-O",
"density": 6.357808778789962,
"density_atomic": 0.08852456831883089,
"volume": 225.92598167740076,
"volume_molar": 6.802790315012442,
"formula_full": "Cd4 Fe4 O12",
"formula_reduced": "CdFeO3",
"formula_anonymous": "ABC3",
"energy": -123.12014406,
"energy_per_atom": -6.156007203,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.85214406,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0922816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.170000Z",
"spacegroup": 11
},
{
"id": "mp-1197562",
"created_at": "2022-09-04T14:47:10.412363Z",
"structure_string": "Pr8 B8 O22 F4\n1.0\n2.384195 7.044852 0.000000\n-2.384195 7.044852 0.000000\n0.000000 0.246567 14.123433\nPr B O F\n8 8 22 4\ndirect\n0.466129 0.416946 0.370779 Pr\n0.583054 0.533871 0.129221 Pr\n0.533871 0.583054 0.629221 Pr\n0.416946 0.466129 0.870779 Pr\n0.742113 0.699774 0.371794 Pr\n0.300226 0.257888 0.128206 Pr\n0.257887 0.300226 0.628206 Pr\n0.699774 0.742112 0.871794 Pr\n0.073197 0.111443 0.284938 B\n0.888557 0.926803 0.215062 B\n0.926803 0.888557 0.715062 B\n0.111443 0.073197 0.784938 B\n0.857124 0.954766 0.527212 B\n0.045234 0.142876 0.972788 B\n0.142876 0.045234 0.472788 B\n0.954766 0.857124 0.027212 B\n0.963489 0.211759 0.392373 O\n0.788241 0.036511 0.107627 O\n0.036511 0.788241 0.607627 O\n0.211759 0.963489 0.892373 O\n0.648261 0.011139 0.257290 O\n0.988861 0.351739 0.242710 O\n0.351739 0.988861 0.742710 O\n0.011139 0.648261 0.757290 O\n0.586837 0.253611 0.537110 O\n0.746389 0.413163 0.962890 O\n0.413163 0.746389 0.462890 O\n0.253611 0.586837 0.037110 O\n0.857999 0.142001 0.250000 O\n0.142001 0.857999 0.750000 O\n0.944212 0.830752 0.439049 O\n0.169248 0.055788 0.060951 O\n0.055788 0.169248 0.560951 O\n0.830752 0.944212 0.939049 O\n0.376677 0.823338 0.274433 O\n0.176662 0.623323 0.225567 O\n0.623323 0.176662 0.725567 O\n0.823338 0.376677 0.774433 O\n0.292325 0.246823 0.425424 F\n0.753177 0.707675 0.074576 F\n0.707675 0.753177 0.574576 F\n0.246823 0.292325 0.925424 F\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Pr",
"B",
"O",
"F"
],
"chemical_system": "B-F-O-Pr",
"density": 5.746015762263444,
"density_atomic": 0.08852488557258652,
"volume": 474.44286121739003,
"volume_molar": 6.8027659353054,
"formula_full": "Pr8 B8 O22 F4",
"formula_reduced": "Pr4B4O11F2",
"formula_anonymous": "A2B4C4D11",
"energy": -356.00363281000006,
"energy_per_atom": -8.476276971666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.04163281,
"band_gap": 5.0600000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.145000Z",
"spacegroup": 15
},
{
"id": "mp-547017",
"created_at": "2022-09-04T14:41:01.675198Z",
"structure_string": "Li1 Al1 As2 O7\n1.0\n4.072183 3.342319 0.000000\n-4.072183 3.342319 0.000000\n0.000000 1.150164 4.564726\nLi Al As O\n1 1 2 7\ndirect\n0.246152 0.753848 0.000000 Li\n0.622061 0.377939 0.000000 Al\n0.747615 0.820936 0.405572 As\n0.179064 0.252385 0.594428 As\n0.851150 0.637992 0.159404 O\n0.339672 0.451901 0.268021 O\n0.927855 0.376220 0.738543 O\n0.057715 0.942285 0.500000 O\n0.548099 0.660328 0.731979 O\n0.623780 0.072145 0.261457 O\n0.362008 0.148850 0.840596 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Li",
"Al",
"As",
"O"
],
"chemical_system": "Al-As-Li-O",
"density": 3.952491097517418,
"density_atomic": 0.08852639747910292,
"volume": 124.25672243803442,
"volume_molar": 6.802649753619033,
"formula_full": "Li1 Al1 As2 O7",
"formula_reduced": "LiAlAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -73.98664262,
"energy_per_atom": -6.72605842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.17764262,
"band_gap": 3.0497,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003928,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.727000Z",
"spacegroup": 5
},
{
"id": "mp-20249",
"created_at": "2022-09-04T14:45:36.970502Z",
"structure_string": "Mn4 Co4 P4\n1.0\n3.453390 0.000000 0.000000\n0.000000 5.881947 0.000000\n0.000000 0.000000 6.673311\nMn Co P\n4 4 4\ndirect\n0.750000 0.027921 0.667635 Mn\n0.250000 0.972079 0.332365 Mn\n0.750000 0.527921 0.832365 Mn\n0.250000 0.472079 0.167635 Mn\n0.250000 0.357680 0.565213 Co\n0.750000 0.642320 0.434787 Co\n0.250000 0.857680 0.934787 Co\n0.750000 0.142320 0.065213 Co\n0.250000 0.733794 0.625937 P\n0.750000 0.266206 0.374063 P\n0.250000 0.233794 0.874063 P\n0.750000 0.766206 0.125937 P\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"Co",
"P"
],
"chemical_system": "Co-Mn-P",
"density": 7.097485335708671,
"density_atomic": 0.08852647000228053,
"volume": 135.55267706586366,
"volume_molar": 6.8026441807121225,
"formula_full": "Mn4 Co4 P4",
"formula_reduced": "MnCoP",
"formula_anonymous": "ABC",
"energy": -94.44493457,
"energy_per_atom": -7.8704112141666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.44493457,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9942599,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.712000Z",
"spacegroup": 62
},
{
"id": "mp-1221920",
"created_at": "2022-09-04T14:41:47.755632Z",
"structure_string": "Mn4 Fe2 Co2 P4\n1.0\n3.503830 0.000000 0.000000\n0.000000 5.803464 0.000000\n0.000000 0.000000 6.666190\nMn Fe Co P\n4 2 2 4\ndirect\n0.500000 0.527926 0.579178 Mn\n0.500000 0.027926 0.420822 Mn\n0.000000 0.471021 0.920483 Mn\n0.000000 0.971021 0.079517 Mn\n0.000000 0.354664 0.312017 Fe\n0.000000 0.854664 0.687983 Fe\n0.500000 0.647594 0.183776 Co\n0.500000 0.147594 0.816224 Co\n0.500000 0.267341 0.127261 P\n0.500000 0.767341 0.872739 P\n0.000000 0.731454 0.376537 P\n0.000000 0.231454 0.623463 P\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"Co",
"P"
],
"chemical_system": "Co-Fe-Mn-P",
"density": 7.021825152899248,
"density_atomic": 0.08852648828357063,
"volume": 135.55264907336266,
"volume_molar": 6.80264277592228,
"formula_full": "Mn4 Fe2 Co2 P4",
"formula_reduced": "Mn2FeCoP2",
"formula_anonymous": "ABC2D2",
"energy": -96.616927,
"energy_per_atom": -8.051410583333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.616927,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.2593837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.493000Z",
"spacegroup": 26
},
{
"id": "mp-1247553",
"created_at": "2022-09-04T14:46:55.086511Z",
"structure_string": "Sr2 Fe10 N8\n1.0\n8.881777 0.000000 0.000000\n0.000000 5.774657 0.000000\n0.000000 0.000000 4.404751\nSr Fe N\n2 10 8\ndirect\n0.750000 0.250000 0.688460 Sr\n0.250000 0.750000 0.311540 Sr\n0.555821 0.504883 0.254282 Fe\n0.944179 0.504883 0.254282 Fe\n0.555821 0.995117 0.254282 Fe\n0.944179 0.995117 0.254282 Fe\n0.444179 0.495117 0.745718 Fe\n0.055821 0.495117 0.745718 Fe\n0.444179 0.004883 0.745718 Fe\n0.055821 0.004883 0.745718 Fe\n0.750000 0.750000 0.888447 Fe\n0.250000 0.250000 0.111553 Fe\n0.750000 0.987885 0.156980 N\n0.750000 0.512115 0.156980 N\n0.250000 0.012115 0.843020 N\n0.250000 0.487885 0.843020 N\n0.545565 0.750000 0.552586 N\n0.954435 0.750000 0.552586 N\n0.454435 0.250000 0.447414 N\n0.045565 0.250000 0.447414 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sr",
"Fe",
"N"
],
"chemical_system": "Fe-N-Sr",
"density": 6.216420678734103,
"density_atomic": 0.08852839173396913,
"volume": 225.9162242560634,
"volume_molar": 6.8024965121887,
"formula_full": "Sr2 Fe10 N8",
"formula_reduced": "SrFe5N4",
"formula_anonymous": "AB4C5",
"energy": -156.76807946,
"energy_per_atom": -7.838403973,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.88007946,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.7605147,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.043000Z",
"spacegroup": 59
},
{
"id": "mp-569102",
"created_at": "2022-09-04T14:40:05.722541Z",
"structure_string": "Al14 C6 N6\n1.0\n1.625683 -2.815766 0.000000\n1.625683 2.815766 0.000000\n0.000000 0.000000 32.079336\nAl C N\n14 6 6\ndirect\n0.000000 0.000000 0.111106 Al\n0.000000 0.000000 0.891734 Al\n0.000000 0.000000 0.611106 Al\n0.666667 0.333333 0.183624 Al\n0.666667 0.333333 0.469847 Al\n0.000000 0.000000 0.741368 Al\n0.666667 0.333333 0.031654 Al\n0.666667 0.333333 0.312961 Al\n0.000000 0.000000 0.391734 Al\n0.333333 0.666667 0.969847 Al\n0.333333 0.666667 0.531654 Al\n0.333333 0.666667 0.812961 Al\n0.333333 0.666667 0.683624 Al\n0.000000 0.000000 0.241368 Al\n0.333333 0.666667 0.751970 C\n0.000000 0.000000 0.999797 C\n0.666667 0.333333 0.251970 C\n0.000000 0.000000 0.499797 C\n0.000000 0.000000 0.171202 C\n0.000000 0.000000 0.671202 C\n0.666667 0.333333 0.412123 N\n0.333333 0.666667 0.912123 N\n0.000000 0.000000 0.834008 N\n0.000000 0.000000 0.334008 N\n0.333333 0.666667 0.588508 N\n0.666667 0.333333 0.088508 N\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Al",
"C",
"N"
],
"chemical_system": "Al-C-N",
"density": 3.018403189245225,
"density_atomic": 0.08852899969361322,
"volume": 293.6890746533051,
"volume_molar": 6.80244979706289,
"formula_full": "Al14 C6 N6",
"formula_reduced": "Al7(CN)3",
"formula_anonymous": "A3B3C7",
"energy": -175.6099776,
"energy_per_atom": -6.754229907692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.4439776,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.64e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.408000Z",
"spacegroup": 186
},
{
"id": "mp-942700",
"created_at": "2022-09-04T14:41:19.424805Z",
"structure_string": "Li4 Ni4 S4 O16 F4\n1.0\n-1.250047 5.039731 -1.595632\n-0.050371 -0.052979 7.270403\n8.604500 5.027809 2.531671\nLi Ni S O F\n4 4 4 16 4\ndirect\n0.495916 0.653417 0.133851 Li\n0.995734 0.153609 0.633426 Li\n0.004264 0.846358 0.366145 Li\n0.504525 0.346231 0.866567 Li\n0.499999 0.000058 0.499944 Ni\n0.000134 0.000069 0.999492 Ni\n0.999941 0.500004 0.999999 Ni\n0.500367 0.500142 0.500435 Ni\n0.475640 0.085441 0.163231 S\n0.975709 0.585547 0.663475 S\n0.024297 0.414545 0.336793 S\n0.524200 0.914377 0.836545 S\n0.450961 0.105793 0.304247 O\n0.951581 0.606349 0.804334 O\n0.048676 0.394117 0.195790 O\n0.547964 0.893460 0.695762 O\n0.602854 0.288900 0.054023 O\n0.102579 0.788770 0.554048 O\n0.897236 0.211053 0.446025 O\n0.397559 0.711216 0.945954 O\n0.194238 0.984938 0.158862 O\n0.694079 0.484759 0.659489 O\n0.305624 0.515282 0.341144 O\n0.805709 0.015388 0.840477 O\n0.633870 0.954889 0.137544 O\n0.133630 0.454784 0.637906 O\n0.865919 0.545073 0.362489 O\n0.366220 0.045111 0.862107 O\n0.854897 0.697524 0.058183 F\n0.354893 0.197536 0.558350 F\n0.645367 0.802659 0.441707 F\n0.145418 0.302601 0.941657 F\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Li",
"Ni",
"S",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O-S",
"density": 3.320461284601497,
"density_atomic": 0.08853035504739803,
"volume": 361.45794267816507,
"volume_molar": 6.802345655087254,
"formula_full": "Li4 Ni4 S4 O16 F4",
"formula_reduced": "LiNiSO4F",
"formula_anonymous": "ABCDE4",
"energy": -200.88104168,
"energy_per_atom": -6.2775325525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.87704168,
"band_gap": 3.9201000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.070000Z",
"spacegroup": 2
},
{
"id": "mp-1332980",
"created_at": "2022-09-04T14:45:39.179774Z",
"structure_string": "Nb4 Co4 O18\n1.0\n2.440220 -4.226585 0.000000\n2.440220 4.226585 0.000000\n0.000000 0.000000 14.237092\nNb Co O\n4 4 18\ndirect\n0.000000 0.000000 0.659312 Nb\n0.000000 0.000000 0.159312 Nb\n0.000000 0.000000 0.840688 Nb\n0.000000 0.000000 0.340688 Nb\n0.333333 0.666667 0.000000 Co\n0.333333 0.666667 0.500000 Co\n0.666667 0.333333 0.000000 Co\n0.666667 0.333333 0.500000 Co\n0.647689 0.647689 0.574295 O\n0.000000 0.701506 0.750000 O\n0.647689 0.000000 0.425705 O\n0.352311 0.352311 0.425705 O\n0.000000 0.352311 0.574295 O\n0.701506 0.701506 0.250000 O\n0.000000 0.352311 0.925705 O\n0.352311 0.000000 0.574295 O\n0.352311 0.352311 0.074295 O\n0.000000 0.647689 0.425705 O\n0.647689 0.647689 0.925705 O\n0.647689 0.000000 0.074295 O\n0.701506 0.000000 0.750000 O\n0.298494 0.298494 0.750000 O\n0.298494 0.000000 0.250000 O\n0.000000 0.647689 0.074295 O\n0.000000 0.298494 0.250000 O\n0.352311 0.000000 0.925705 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Nb",
"Co",
"O"
],
"chemical_system": "Co-Nb-O",
"density": 5.062567723747647,
"density_atomic": 0.08853265147882815,
"volume": 293.6769605981776,
"volume_molar": 6.802169210350765,
"formula_full": "Nb4 Co4 O18",
"formula_reduced": "Nb2Co2O9",
"formula_anonymous": "A2B2C9",
"energy": -206.92089114,
"energy_per_atom": -7.958495813076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.00289114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9970734,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.449000Z",
"spacegroup": 193
}
]
}