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&page=105",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=103",
"results": [
{
"id": "mp-721692",
"created_at": "2022-09-04T14:47:06.939839Z",
"structure_string": "Mn2 P4 H16 O20\n1.0\n10.240362 0.000000 0.000000\n0.000000 5.469063 0.000000\n0.000000 4.774382 7.354122\nMn P H O\n2 4 16 20\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.716454 0.088048 0.168748 P\n0.783546 0.088048 0.668748 P\n0.283546 0.911952 0.831252 P\n0.216454 0.911952 0.331252 P\n0.079820 0.590876 0.831703 H\n0.420180 0.590876 0.331703 H\n0.920180 0.409124 0.168297 H\n0.579820 0.409124 0.668297 H\n0.718354 0.879919 0.015014 H\n0.781646 0.879919 0.515014 H\n0.281646 0.120081 0.984986 H\n0.218354 0.120081 0.484986 H\n0.958454 0.585003 0.726264 H\n0.541546 0.585003 0.226264 H\n0.041546 0.414997 0.273736 H\n0.458454 0.414997 0.773736 H\n0.619056 0.444523 0.915706 H\n0.880944 0.444523 0.415706 H\n0.380944 0.555477 0.084294 H\n0.119056 0.555477 0.584294 H\n0.864202 0.128504 0.140357 O\n0.635798 0.128504 0.640357 O\n0.135798 0.871496 0.859643 O\n0.364202 0.871496 0.359643 O\n0.672155 0.977258 0.361605 O\n0.827845 0.977258 0.861605 O\n0.327845 0.022742 0.638395 O\n0.172155 0.022742 0.138395 O\n0.665502 0.864420 0.118604 O\n0.834498 0.864420 0.618604 O\n0.334498 0.135580 0.881396 O\n0.165502 0.135580 0.381396 O\n0.643398 0.388613 0.041268 O\n0.856602 0.388613 0.541268 O\n0.356602 0.611387 0.958732 O\n0.143398 0.611387 0.458732 O\n0.039365 0.474661 0.786930 O\n0.460635 0.474661 0.286930 O\n0.960635 0.525339 0.213070 O\n0.539365 0.525339 0.713070 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Mn-O-P",
"density": 2.297619748397699,
"density_atomic": 0.10197418067379606,
"volume": 411.8689625401677,
"volume_molar": 5.905554445457279,
"formula_full": "Mn2 P4 H16 O20",
"formula_reduced": "MnP2(H4O5)2",
"formula_anonymous": "AB2C8D10",
"energy": -271.19909063,
"energy_per_atom": -6.457121205476191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.12309063,
"band_gap": 3.755,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0014986,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.264000Z",
"spacegroup": 14
},
{
"id": "mp-1035709",
"created_at": "2022-09-04T14:47:07.202586Z",
"structure_string": "Mg14 Nb1 Zn1 O16\n1.0\n8.627485 0.000000 0.000000\n0.000000 8.627485 -0.000000\n0.000000 0.000000 4.288888\nMg Nb Zn O\n14 1 1 16\ndirect\n-0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Mg\n0.000000 0.249482 0.500000 Mg\n-0.000000 0.750518 0.500000 Mg\n0.500000 0.245369 0.500000 Mg\n0.500000 0.754631 0.500000 Mg\n0.249482 0.000000 0.500000 Mg\n0.245369 0.500000 0.500000 Mg\n0.750518 0.000000 0.500000 Mg\n0.754631 0.500000 0.500000 Mg\n0.247861 0.247861 -0.000000 Mg\n0.247861 0.752139 -0.000000 Mg\n0.752139 0.247861 0.000000 Mg\n0.752139 0.752139 -0.000000 Mg\n0.500000 0.500000 -0.000000 Nb\n-0.000000 0.000000 -0.000000 Zn\n0.252993 0.000000 -0.000000 O\n0.238911 0.500000 -0.000000 O\n0.747007 -0.000000 0.000000 O\n0.761089 0.500000 -0.000000 O\n0.250593 0.250593 0.500000 O\n0.250593 0.749407 0.500000 O\n0.749407 0.250593 0.500000 O\n0.749407 0.749407 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.252993 0.000000 O\n-0.000000 0.747007 -0.000000 O\n0.500000 0.238911 0.000000 O\n0.500000 0.761089 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Nb",
"Zn",
"O"
],
"chemical_system": "Mg-Nb-O-Zn",
"density": 3.9249924689877314,
"density_atomic": 0.10023902813674701,
"volume": 319.2369339050784,
"volume_molar": 6.007780474272495,
"formula_full": "Mg14 Nb1 Zn1 O16",
"formula_reduced": "Mg14NbZnO16",
"formula_anonymous": "ABC14D16",
"energy": -203.0552523,
"energy_per_atom": -6.345476634375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.0632523,
"band_gap": 1.0207999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.8334913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.304000Z",
"spacegroup": 123
},
{
"id": "mp-978516",
"created_at": "2022-09-04T14:47:07.249836Z",
"structure_string": "Sm1 Ag2 Hg1\n1.0\n0.000000 3.548445 3.548445\n3.548445 0.000000 3.548445\n3.548445 3.548445 0.000000\nSm Ag Hg\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sm\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"Ag",
"Hg"
],
"chemical_system": "Ag-Hg-Sm",
"density": 10.53046762760724,
"density_atomic": 0.044762647096517054,
"volume": 89.36022017141245,
"volume_molar": 13.453495605420928,
"formula_full": "Sm1 Ag2 Hg1",
"formula_reduced": "SmAg2Hg",
"formula_anonymous": "ABC2",
"energy": -11.75699347,
"energy_per_atom": -2.9392483675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.75699347,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.934000Z",
"spacegroup": 225
},
{
"id": "mp-1225075",
"created_at": "2022-09-04T14:47:07.332305Z",
"structure_string": "Fe9 B4 Rh3\n1.0\n6.878050 0.000000 0.000000\n0.000000 4.495654 0.000000\n0.000000 0.022102 5.459183\nFe B Rh\n9 4 3\ndirect\n0.314410 0.646457 0.673163 Fe\n0.687919 0.860692 0.180216 Fe\n0.807751 0.357535 0.326677 Fe\n0.193365 0.142663 0.821507 Fe\n0.192249 0.357535 0.326677 Fe\n0.806635 0.142663 0.821507 Fe\n0.685590 0.646457 0.673163 Fe\n0.312081 0.860692 0.180216 Fe\n0.500000 0.124029 0.526102 Fe\n0.500000 0.920516 0.879817 B\n0.500000 0.572907 0.377410 B\n0.000000 0.080544 0.118295 B\n0.000000 0.420822 0.622056 B\n0.500000 0.366237 0.026923 Rh\n0.000000 0.870040 0.473396 Rh\n0.000000 0.630211 0.972875 Rh\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Fe",
"B",
"Rh"
],
"chemical_system": "B-Fe-Rh",
"density": 8.40637177098485,
"density_atomic": 0.09478380131799086,
"volume": 168.80521542200535,
"volume_molar": 6.353554801833993,
"formula_full": "Fe9 B4 Rh3",
"formula_reduced": "Fe9B4Rh3",
"formula_anonymous": "A3B4C9",
"energy": -128.43301206,
"energy_per_atom": -8.02706325375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.43301206,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.7876084,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.679000Z",
"spacegroup": 6
},
{
"id": "mp-1245113",
"created_at": "2022-09-04T14:47:07.377172Z",
"structure_string": "Al38 O21\n1.0\n5.613055 -0.018529 -0.041810\n2.789874 4.924308 0.016927\n-0.359587 0.367801 51.261982\nAl O\n38 21\ndirect\n0.461881 0.525898 0.007649 Al\n0.960308 0.527369 0.007672 Al\n0.461621 0.025600 0.007790 Al\n0.141120 0.187724 0.053540 Al\n0.144890 0.685951 0.053554 Al\n0.641882 0.687200 0.053655 Al\n0.645388 0.185068 0.053607 Al\n0.319251 0.343828 0.098591 Al\n0.318730 0.844828 0.098588 Al\n0.821708 0.841970 0.098663 Al\n0.817619 0.343790 0.098477 Al\n0.995516 0.008265 0.144717 Al\n0.994398 0.504883 0.144010 Al\n0.494056 0.508528 0.144694 Al\n0.496204 0.005117 0.144070 Al\n0.172467 0.168032 0.189069 Al\n0.669057 0.161545 0.189561 Al\n0.671598 0.668934 0.189456 Al\n0.169382 0.660532 0.189873 Al\n0.850437 0.333285 0.232778 Al\n0.345994 0.840396 0.232767 Al\n0.354114 0.343188 0.239468 Al\n0.846076 0.847153 0.239710 Al\n0.955548 0.435820 0.280619 Al\n0.513357 0.960149 0.292451 Al\n0.438786 0.449231 0.308579 Al\n0.986761 0.991987 0.323765 Al\n0.261953 0.724688 0.367761 Al\n0.802662 0.296845 0.379690 Al\n0.660092 0.838722 0.384724 Al\n0.245624 0.378413 0.412932 Al\n0.186446 0.948312 0.428265 Al\n0.155795 0.684486 0.472378 Al\n0.634902 0.063951 0.463490 Al\n0.649019 0.544642 0.495500 Al\n0.192219 0.024042 0.527771 Al\n0.722964 0.110779 0.539920 Al\n0.961909 0.027332 0.007394 Al\n0.334558 0.345502 0.279075 O\n0.843664 0.809818 0.275659 O\n0.637254 0.595695 0.300401 O\n0.140658 0.102928 0.300889 O\n0.635416 0.104629 0.319453 O\n0.197837 0.641366 0.332325 O\n0.030641 0.070423 0.357004 O\n0.630133 0.607261 0.360930 O\n0.026545 0.666155 0.387926 O\n0.542868 0.201859 0.388236 O\n0.398317 0.797301 0.399440 O\n0.984910 0.269959 0.409092 O\n0.239403 0.607762 0.437244 O\n0.413718 0.079116 0.438453 O\n0.956417 0.036039 0.457097 O\n0.817172 0.716494 0.480618 O\n0.476264 0.368129 0.481633 O\n0.307675 0.823515 0.498779 O\n0.832971 0.316529 0.521437 O\n0.050047 0.882382 0.548969 O\n0.426928 0.112485 0.538709 O\n",
"nsites": 59,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 1.592551554742346,
"density_atomic": 0.04156684662483,
"volume": 1419.4004306488887,
"volume_molar": 14.48784608164784,
"formula_full": "Al38 O21",
"formula_reduced": "Al38O21",
"formula_anonymous": "A21B38",
"energy": -355.60070398000005,
"energy_per_atom": -6.027130575932204,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.17370398,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0132097,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.984000Z",
"spacegroup": 1
},
{
"id": "mp-1196998",
"created_at": "2022-09-04T14:47:06.879696Z",
"structure_string": "K6 Ge34\n1.0\n0.000000 7.998151 7.998151\n7.998151 0.000000 7.998151\n7.998151 7.998151 0.000000\nK Ge\n6 34\ndirect\n0.125000 0.625000 0.625000 K\n0.625000 0.125000 0.625000 K\n0.625000 0.625000 0.125000 K\n0.625000 0.625000 0.625000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 K\n0.750000 0.750000 0.750000 Ge\n0.500000 0.500000 0.500000 Ge\n0.465968 0.844677 0.844677 Ge\n0.844677 0.465968 0.844677 Ge\n0.844677 0.844677 0.465968 Ge\n0.844677 0.844677 0.844677 Ge\n0.784032 0.405323 0.405323 Ge\n0.405323 0.784032 0.405323 Ge\n0.405323 0.405323 0.784032 Ge\n0.405323 0.405323 0.405323 Ge\n0.387415 0.997636 0.997636 Ge\n0.997636 0.387415 0.617313 Ge\n0.997636 0.617313 0.387415 Ge\n0.617313 0.997636 0.997636 Ge\n0.997636 0.997636 0.387415 Ge\n0.387415 0.617313 0.997636 Ge\n0.617313 0.387415 0.997636 Ge\n0.997636 0.997636 0.617313 Ge\n0.997636 0.387415 0.997636 Ge\n0.617313 0.997636 0.387415 Ge\n0.387415 0.997636 0.617313 Ge\n0.997636 0.617313 0.997636 Ge\n0.862585 0.252364 0.252364 Ge\n0.252364 0.862585 0.632687 Ge\n0.252364 0.632687 0.862585 Ge\n0.632687 0.252364 0.252364 Ge\n0.252364 0.252364 0.862585 Ge\n0.862585 0.632687 0.252364 Ge\n0.632687 0.862585 0.252364 Ge\n0.252364 0.252364 0.632687 Ge\n0.252364 0.862585 0.252364 Ge\n0.632687 0.252364 0.862585 Ge\n0.862585 0.252364 0.632687 Ge\n0.252364 0.632687 0.252364 Ge\n",
"nsites": 40,
"nelements": 2,
"elements": [
"K",
"Ge"
],
"chemical_system": "Ge-K",
"density": 4.38847036789588,
"density_atomic": 0.03908959748578519,
"volume": 1023.2901480898053,
"volume_molar": 15.405993275295131,
"formula_full": "K6 Ge34",
"formula_reduced": "K3Ge17",
"formula_anonymous": "A3B17",
"energy": -167.22733496,
"energy_per_atom": -4.180683374,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.22733496,
"band_gap": 0.0586999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0136936,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.905000Z",
"spacegroup": 227
},
{
"id": "mp-1518359",
"created_at": "2022-09-04T14:47:06.911827Z",
"structure_string": "Sr2 Bi1 Sb1 O6\n1.0\n-0.000000 -4.278916 -4.278916\n4.278916 -0.000000 -4.278916\n4.278916 -4.278916 -0.000000\nSr Bi Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 -0.000000 -0.000000 Bi\n0.500000 0.500000 0.500000 Sb\n0.733653 0.266347 0.266347 O\n0.266347 0.733653 0.733653 O\n0.733653 0.266347 0.733653 O\n0.266347 0.733653 0.266347 O\n0.733653 0.733653 0.266347 O\n0.266347 0.266347 0.733653 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Bi",
"Sb",
"O"
],
"chemical_system": "Bi-O-Sb-Sr",
"density": 6.37966057739809,
"density_atomic": 0.06382175195354875,
"volume": 156.68639129929053,
"volume_molar": 9.435875035807669,
"formula_full": "Sr2 Bi1 Sb1 O6",
"formula_reduced": "Sr2BiSbO6",
"formula_anonymous": "ABC2D6",
"energy": -64.88395183,
"energy_per_atom": -6.488395183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.76195183,
"band_gap": 1.6981000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.061000Z",
"spacegroup": 225
},
{
"id": "mp-1189764",
"created_at": "2022-09-04T14:47:07.549079Z",
"structure_string": "Zr10 Fe2 Sb6\n1.0\n4.336729 -7.511435 0.000000\n4.336729 7.511435 0.000000\n0.000000 0.000000 5.798955\nZr Fe Sb\n10 2 6\ndirect\n0.744330 0.744330 0.750000 Zr\n0.255670 0.000000 0.750000 Zr\n0.000000 0.255670 0.750000 Zr\n0.255670 0.255670 0.250000 Zr\n0.744330 0.000000 0.250000 Zr\n0.000000 0.744330 0.250000 Zr\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.390951 0.390951 0.750000 Sb\n0.609049 0.000000 0.750000 Sb\n0.000000 0.609049 0.750000 Sb\n0.609049 0.609049 0.250000 Sb\n0.390951 0.000000 0.250000 Sb\n0.000000 0.390951 0.250000 Sb\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"Sb"
],
"chemical_system": "Fe-Sb-Zr",
"density": 7.711432523912211,
"density_atomic": 0.047643929486814805,
"volume": 377.80259088372213,
"volume_molar": 12.639891009969265,
"formula_full": "Zr10 Fe2 Sb6",
"formula_reduced": "Zr5FeSb3",
"formula_anonymous": "AB3C5",
"energy": -139.49307051,
"energy_per_atom": -7.749615028333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.34107051,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0075354,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.301000Z",
"spacegroup": 193
},
{
"id": "mp-1522593",
"created_at": "2022-09-04T14:47:07.605222Z",
"structure_string": "Ba1 Ca1 La1 Sb1 O6\n1.0\n0.000000 -4.332950 -4.332950\n4.332950 -0.000000 -4.332950\n4.332950 -4.332950 0.000000\nBa Ca La Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Sb\n0.731243 0.268757 0.268757 O\n0.268757 0.731243 0.731243 O\n0.731243 0.268757 0.731243 O\n0.268757 0.731243 0.268757 O\n0.731243 0.731243 0.268757 O\n0.268757 0.268757 0.731243 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"La",
"Sb",
"O"
],
"chemical_system": "Ba-Ca-La-O-Sb",
"density": 5.450843426302318,
"density_atomic": 0.061463738399008205,
"volume": 162.69755567229478,
"volume_molar": 9.797875815664957,
"formula_full": "Ba1 Ca1 La1 Sb1 O6",
"formula_reduced": "BaCaLaSbO6",
"formula_anonymous": "ABCDE6",
"energy": -71.74639695,
"energy_per_atom": -7.174639695000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.62439695,
"band_gap": 3.2198,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.913000Z",
"spacegroup": 216
},
{
"id": "mp-1197390",
"created_at": "2022-09-04T14:47:07.649094Z",
"structure_string": "Lu12 In4 S24\n1.0\n3.796285 0.000000 0.000000\n0.000000 13.238192 0.000000\n0.000000 0.000000 16.421857\nLu In S\n12 4 24\ndirect\n0.253045 0.035381 0.775781 Lu\n0.253045 0.964619 0.224219 Lu\n0.746954 0.464619 0.275781 Lu\n0.746954 0.535381 0.724219 Lu\n0.264381 0.246925 0.611448 Lu\n0.264381 0.753075 0.388552 Lu\n0.735619 0.253075 0.111448 Lu\n0.735619 0.746925 0.888552 Lu\n0.748023 0.309563 0.856234 Lu\n0.748023 0.690437 0.143766 Lu\n0.251977 0.190437 0.356234 Lu\n0.251977 0.809563 0.643766 Lu\n0.753052 0.000000 0.500000 In\n0.246948 0.500000 0.000000 In\n0.373714 0.500000 0.500000 In\n0.626286 0.000000 0.000000 In\n0.769287 0.396643 0.594313 S\n0.769287 0.603357 0.405687 S\n0.230713 0.103357 0.094313 S\n0.230713 0.896643 0.905687 S\n0.247106 0.305208 0.979667 S\n0.247106 0.694792 0.020333 S\n0.752894 0.194792 0.479667 S\n0.752894 0.805208 0.520333 S\n0.751156 0.108752 0.882041 S\n0.751156 0.891248 0.117959 S\n0.248844 0.391248 0.382041 S\n0.248844 0.608752 0.617959 S\n0.760106 0.179407 0.716322 S\n0.760106 0.820593 0.283678 S\n0.239894 0.320593 0.216322 S\n0.239894 0.679407 0.783678 S\n0.249758 0.384148 0.756527 S\n0.249758 0.615852 0.243473 S\n0.750242 0.115852 0.256527 S\n0.750242 0.884148 0.743473 S\n0.253508 0.020673 0.607091 S\n0.253508 0.979327 0.392909 S\n0.746492 0.479327 0.107091 S\n0.746492 0.520673 0.892909 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Lu",
"In",
"S"
],
"chemical_system": "In-Lu-S",
"density": 6.696988567860487,
"density_atomic": 0.048467457794235995,
"volume": 825.2960196471664,
"volume_molar": 12.425121997457406,
"formula_full": "Lu12 In4 S24",
"formula_reduced": "Lu3InS6",
"formula_anonymous": "AB3C6",
"energy": -241.50216492,
"energy_per_atom": -6.0375541230000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.43016492,
"band_gap": 1.1641999999999992,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.004423,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.621000Z",
"spacegroup": 18
},
{
"id": "mp-1223037",
"created_at": "2022-09-04T14:47:07.941351Z",
"structure_string": "La2 N2 O12\n1.0\n0.106120 -4.062399 0.114478\n-0.056990 0.195489 -6.111991\n10.150140 -2.341354 2.105301\nLa N O\n2 2 12\ndirect\n0.206361 0.778539 0.586025 La\n0.793639 0.221461 0.413975 La\n0.654938 0.189737 0.829890 N\n0.345062 0.810263 0.170110 N\n0.060709 0.692187 0.822823 O\n0.939291 0.307813 0.177177 O\n0.610227 0.004631 0.750589 O\n0.389773 0.995369 0.249411 O\n0.682744 0.557034 0.594941 O\n0.317256 0.442966 0.405059 O\n0.806289 0.847516 0.460707 O\n0.193711 0.152484 0.539293 O\n0.823863 0.186535 0.912366 O\n0.176137 0.813465 0.087634 O\n0.531057 0.365164 0.820469 O\n0.468943 0.634836 0.179531 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"La",
"N",
"O"
],
"chemical_system": "La-N-O",
"density": 3.30860259367264,
"density_atomic": 0.06403916279743468,
"volume": 249.8471138764003,
"volume_molar": 9.403840551521448,
"formula_full": "La2 N2 O12",
"formula_reduced": "LaNO6",
"formula_anonymous": "ABC6",
"energy": -104.59150075,
"energy_per_atom": -6.536968796875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.34750075,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9992491,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.189000Z",
"spacegroup": 2
},
{
"id": "mp-1173184",
"created_at": "2022-09-04T14:47:07.951908Z",
"structure_string": "Sr2 Li6 La22 Co6 O48\n1.0\n10.154052 0.000000 3.384684\n5.823813 4.792884 -0.548018\n-1.548507 1.361846 21.568941\nSr Li La Co O\n2 6 22 6 48\ndirect\n0.052157 0.636365 0.759323 Sr\n0.947843 0.363635 0.240677 Sr\n0.085289 0.496469 0.331058 Li\n0.249681 0.500000 0.000000 Li\n0.412817 0.503531 0.668942 Li\n0.587183 0.496469 0.331058 Li\n0.750319 0.500000 0.000000 Li\n0.914711 0.503531 0.668942 Li\n0.219487 0.139251 0.425501 La\n0.383141 0.140565 0.092606 La\n0.053973 0.138691 0.758101 La\n0.451974 0.355888 0.240162 La\n0.222683 0.630916 0.423717 La\n0.382338 0.643971 0.091353 La\n0.279320 0.363327 0.578035 La\n0.113909 0.363673 0.908510 La\n0.883688 0.140565 0.092606 La\n0.450764 0.861309 0.241899 La\n0.715759 0.139251 0.425501 La\n0.284241 0.860749 0.574499 La\n0.549236 0.138691 0.758101 La\n0.116312 0.859435 0.907394 La\n0.886091 0.636327 0.091490 La\n0.777317 0.369084 0.576283 La\n0.548026 0.644112 0.759838 La\n0.720680 0.636673 0.421965 La\n0.617662 0.356029 0.908647 La\n0.780513 0.860749 0.574499 La\n0.946027 0.861309 0.241899 La\n0.616859 0.859435 0.907394 La\n0.251193 0.998310 0.999304 Co\n0.083518 0.999228 0.333736 Co\n0.582619 0.001135 0.333627 Co\n0.748807 0.001690 0.000696 Co\n0.417381 0.998865 0.666373 Co\n0.916482 0.000772 0.666264 Co\n0.005908 0.244134 0.998856 O\n0.109542 0.165823 0.115094 O\n0.251103 0.244134 0.998856 O\n0.083999 0.242255 0.335398 O\n0.243276 0.319759 0.212298 O\n0.101301 0.680246 0.121398 O\n0.063257 0.320243 0.545797 O\n0.255283 0.748509 0.998740 O\n0.502532 0.251491 0.001260 O\n0.084403 0.755505 0.334407 O\n0.336150 0.249951 0.334650 O\n0.175046 0.238359 0.664349 O\n0.600504 0.180157 0.118837 O\n0.221040 0.831629 0.226291 O\n0.273497 0.166418 0.786588 O\n0.428301 0.188416 0.454982 O\n0.050069 0.842163 0.557699 O\n0.744717 0.251491 0.001260 O\n0.497468 0.748509 0.998740 O\n0.422248 0.238359 0.664349 O\n0.579248 0.249951 0.334650 O\n0.161654 0.757745 0.664602 O\n0.325685 0.755505 0.334407 O\n0.275332 0.680241 0.787702 O\n0.724668 0.319759 0.212298 O\n0.570703 0.320243 0.545797 O\n0.597056 0.680246 0.121398 O\n0.402944 0.319754 0.878602 O\n0.429297 0.679757 0.454203 O\n0.838346 0.242255 0.335398 O\n0.420752 0.750049 0.665350 O\n0.577752 0.761641 0.335651 O\n0.748897 0.755866 0.001144 O\n0.674315 0.244495 0.665593 O\n0.778960 0.168371 0.773709 O\n0.949931 0.157837 0.442301 O\n0.399496 0.819843 0.881163 O\n0.571699 0.811584 0.545018 O\n0.726503 0.833582 0.213412 O\n0.915597 0.244495 0.665593 O\n0.663850 0.750049 0.665350 O\n0.824954 0.761641 0.335651 O\n0.994092 0.755866 0.001144 O\n0.756724 0.680241 0.787702 O\n0.898699 0.319754 0.878602 O\n0.936743 0.679757 0.454203 O\n0.916001 0.757745 0.664602 O\n0.890458 0.834177 0.884906 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Sr",
"Li",
"La",
"Co",
"O"
],
"chemical_system": "Co-La-Li-O-Sr",
"density": 6.578391965024387,
"density_atomic": 0.07572733111740221,
"volume": 1109.2428421882773,
"volume_molar": 7.952400634143182,
"formula_full": "Sr2 Li6 La22 Co6 O48",
"formula_reduced": "SrLi3La11(CoO8)3",
"formula_anonymous": "AB3C3D11E24",
"energy": -669.2613636,
"energy_per_atom": -7.967397185714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -626.4573636,
"band_gap": 0.1966000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0049154,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.227000Z",
"spacegroup": 12
}
]
}