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=37",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=35",
"results": [
{
"id": "mp-1036398",
"created_at": "2022-09-04T14:46:57.291072Z",
"structure_string": "Mg14 Al1 B1 O16\n1.0\n8.535784 0.000000 0.000000\n0.000000 8.535784 0.000000\n0.000000 0.000000 4.241041\nMg Al B O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.252446 0.000000 0.500000 Mg\n0.747554 0.000000 0.500000 Mg\n0.255922 0.500000 0.500000 Mg\n0.744078 0.500000 0.500000 Mg\n0.000000 0.252446 0.500000 Mg\n0.500000 0.255922 0.500000 Mg\n0.000000 0.747554 0.500000 Mg\n0.500000 0.744078 0.500000 Mg\n0.256077 0.256077 0.000000 Mg\n0.743923 0.256077 0.000000 Mg\n0.256077 0.743923 0.000000 Mg\n0.743923 0.743923 0.000000 Mg\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 B\n0.000000 0.228532 0.000000 O\n0.500000 0.230879 0.000000 O\n0.000000 0.771468 0.000000 O\n0.500000 0.769121 0.000000 O\n0.249886 0.249886 0.500000 O\n0.750114 0.249886 0.500000 O\n0.249886 0.750114 0.500000 O\n0.750114 0.750114 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\n0.228532 0.000000 0.000000 O\n0.771468 0.000000 0.000000 O\n0.230879 0.500000 0.000000 O\n0.769121 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-Mg-O",
"density": 3.4073387546073493,
"density_atomic": 0.103559673863937,
"volume": 309.00058686978434,
"volume_molar": 5.815140715788904,
"formula_full": "Mg14 Al1 B1 O16",
"formula_reduced": "Mg14AlBO16",
"formula_anonymous": "ABC14D16",
"energy": -201.49224782,
"energy_per_atom": -6.296632744375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.50024782,
"band_gap": 0.5520999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.024000Z",
"spacegroup": 123
},
{
"id": "mp-1112027",
"created_at": "2022-09-04T14:46:57.296576Z",
"structure_string": "K2 Tl1 Hg1 Cl6\n1.0\n0.000000 5.437209 5.437209\n5.437209 0.000000 5.437209\n5.437209 5.437209 0.000000\nK Tl Hg Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n0.746179 0.253821 0.253821 Cl\n0.253821 0.253821 0.746179 Cl\n0.253821 0.746179 0.746179 Cl\n0.253821 0.746179 0.253821 Cl\n0.746179 0.253821 0.746179 Cl\n0.746179 0.746179 0.253821 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Tl",
"Hg",
"Cl"
],
"chemical_system": "Cl-Hg-K-Tl",
"density": 3.5944322784107166,
"density_atomic": 0.031105839231228626,
"volume": 321.4830477861059,
"volume_molar": 19.36016165721736,
"formula_full": "K2 Tl1 Hg1 Cl6",
"formula_reduced": "K2TlHgCl6",
"formula_anonymous": "ABC2D6",
"energy": -31.13848935,
"energy_per_atom": -3.113848935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.45448935,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0278802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.658000Z",
"spacegroup": 225
},
{
"id": "mp-1189615",
"created_at": "2022-09-04T14:46:57.300132Z",
"structure_string": "Cs2 Zr2 U2 Te10\n1.0\n6.414934 0.000000 0.000000\n0.000000 8.599578 0.000000\n0.000000 0.000000 10.472650\nCs Zr U Te\n2 2 2 10\ndirect\n0.250000 0.500000 0.786165 Cs\n0.750000 0.500000 0.213835 Cs\n0.500000 0.000000 0.000000 Zr\n0.000000 0.000000 0.000000 Zr\n0.250000 0.000000 0.340350 U\n0.750000 0.000000 0.659650 U\n0.250000 0.755048 0.122255 Te\n0.750000 0.755048 0.877745 Te\n0.750000 0.244952 0.877745 Te\n0.250000 0.244952 0.122255 Te\n0.500000 0.758657 0.500000 Te\n0.000000 0.758657 0.500000 Te\n0.500000 0.241343 0.500000 Te\n0.000000 0.241343 0.500000 Te\n0.250000 0.000000 0.766208 Te\n0.750000 0.000000 0.233792 Te\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Cs",
"Zr",
"U",
"Te"
],
"chemical_system": "Cs-Te-U-Zr",
"density": 6.324240472702172,
"density_atomic": 0.027694533920799128,
"volume": 577.7313330405497,
"volume_molar": 21.744871306453927,
"formula_full": "Cs2 Zr2 U2 Te10",
"formula_reduced": "CsZrUTe5",
"formula_anonymous": "ABCD5",
"energy": -90.73308016,
"energy_per_atom": -5.67081751,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.51308016,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1038388,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.177000Z",
"spacegroup": 51
},
{
"id": "mp-1197955",
"created_at": "2022-09-04T14:46:57.303455Z",
"structure_string": "Gd6 Ge26 Ru8\n1.0\n9.070459 0.000000 0.000000\n0.000000 9.070459 0.000000\n0.000000 0.000000 9.070459\nGd Ge Ru\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Gd\n0.500000 0.250000 0.000000 Gd\n0.750000 0.000000 0.500000 Gd\n0.000000 0.500000 0.250000 Gd\n0.500000 0.750000 0.000000 Gd\n0.250000 0.000000 0.500000 Gd\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.805970 0.351555 0.500000 Ge\n0.648445 0.500000 0.805970 Ge\n0.500000 0.194030 0.648445 Ge\n0.194030 0.648445 0.500000 Ge\n0.351555 0.500000 0.194030 Ge\n0.500000 0.805970 0.351555 Ge\n0.805970 0.648445 0.500000 Ge\n0.648445 0.500000 0.194030 Ge\n0.194030 0.351555 0.500000 Ge\n0.351555 0.500000 0.805970 Ge\n0.500000 0.805970 0.648445 Ge\n0.500000 0.194030 0.351555 Ge\n0.305970 0.000000 0.851555 Ge\n0.148445 0.305970 0.000000 Ge\n0.000000 0.148445 0.694030 Ge\n0.694030 0.000000 0.148445 Ge\n0.851555 0.694030 0.000000 Ge\n0.000000 0.851555 0.305970 Ge\n0.305970 0.000000 0.148445 Ge\n0.148445 0.694030 0.000000 Ge\n0.694030 0.000000 0.851555 Ge\n0.851555 0.305970 0.000000 Ge\n0.000000 0.148445 0.305970 Ge\n0.000000 0.851555 0.694030 Ge\n0.750000 0.250000 0.750000 Ru\n0.250000 0.750000 0.250000 Ru\n0.750000 0.750000 0.250000 Ru\n0.250000 0.250000 0.750000 Ru\n0.250000 0.750000 0.750000 Ru\n0.750000 0.250000 0.250000 Ru\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Gd",
"Ge",
"Ru"
],
"chemical_system": "Gd-Ge-Ru",
"density": 8.101141119271585,
"density_atomic": 0.05360091427883308,
"volume": 746.2559275000266,
"volume_molar": 11.235145595973789,
"formula_full": "Gd6 Ge26 Ru8",
"formula_reduced": "Gd3Ge13Ru4",
"formula_anonymous": "A3B4C13",
"energy": -296.69168983,
"energy_per_atom": -7.41729224575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -296.69168983,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.511892,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.751000Z",
"spacegroup": 223
},
{
"id": "mp-1211267",
"created_at": "2022-09-04T14:46:57.311904Z",
"structure_string": "Mg2 C4 S4 N12 O28\n1.0\n7.345388 0.000000 0.000000\n0.000000 9.777942 0.000000\n0.000000 2.307114 11.893061\nMg C S N O\n2 4 4 12 28\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.447790 0.360968 0.766044 C\n0.552210 0.639032 0.233956 C\n0.947790 0.639032 0.733956 C\n0.052210 0.360968 0.266044 C\n0.431878 0.756198 0.878973 S\n0.568122 0.243802 0.121027 S\n0.931878 0.243802 0.621027 S\n0.068122 0.756198 0.378973 S\n0.298007 0.336171 0.831605 N\n0.701993 0.663829 0.168395 N\n0.798007 0.663829 0.668395 N\n0.201993 0.336171 0.331605 N\n0.110423 0.621422 0.686335 N\n0.889577 0.378578 0.313665 N\n0.610423 0.378578 0.813665 N\n0.389577 0.621422 0.186335 N\n0.435306 0.369823 0.652909 N\n0.564694 0.630177 0.347091 N\n0.935306 0.630177 0.847091 N\n0.064694 0.369823 0.152909 N\n0.370438 0.911245 0.845312 O\n0.629562 0.088755 0.154688 O\n0.870438 0.088755 0.654688 O\n0.129562 0.911245 0.345312 O\n0.287034 0.673449 0.951134 O\n0.712966 0.326551 0.048866 O\n0.787034 0.326551 0.548866 O\n0.212966 0.673449 0.451134 O\n0.086791 0.939040 0.852901 O\n0.913209 0.060960 0.147099 O\n0.586791 0.060960 0.647099 O\n0.413209 0.939040 0.352901 O\n0.437473 0.698547 0.774886 O\n0.562527 0.301453 0.225114 O\n0.937473 0.301453 0.725114 O\n0.062527 0.698547 0.274886 O\n0.106997 0.245088 0.565408 O\n0.893003 0.754912 0.434592 O\n0.606997 0.754912 0.934592 O\n0.393003 0.245088 0.065408 O\n0.724121 0.025145 0.005880 O\n0.275879 0.974855 0.994120 O\n0.224121 0.974855 0.494120 O\n0.775879 0.025145 0.505880 O\n0.399425 0.791266 0.513825 O\n0.600575 0.208734 0.486175 O\n0.899425 0.208734 0.986175 O\n0.100575 0.791266 0.013825 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Mg",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Mg-N-O-S",
"density": 1.6348468002059502,
"density_atomic": 0.0585348028510559,
"volume": 854.1926779394296,
"volume_molar": 10.288137085425182,
"formula_full": "Mg2 C4 S4 N12 O28",
"formula_reduced": "MgC2S2(N3O7)2",
"formula_anonymous": "AB2C2D6E14",
"energy": -275.47198567,
"energy_per_atom": -5.5094397134,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.23598567,
"band_gap": 0.0939000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0000131,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.250000Z",
"spacegroup": 14
},
{
"id": "mp-570409",
"created_at": "2022-09-04T14:46:57.316987Z",
"structure_string": "Pr1 Al3\n1.0\n4.380321 0.000000 0.000000\n0.000000 4.380321 0.000000\n0.000000 0.000000 4.380321\nPr Al\n1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pr",
"Al"
],
"chemical_system": "Al-Pr",
"density": 4.383239011456298,
"density_atomic": 0.04759290102474155,
"volume": 84.04614793119184,
"volume_molar": 12.653443329435502,
"formula_full": "Pr1 Al3",
"formula_reduced": "PrAl3",
"formula_anonymous": "AB3",
"energy": -17.41569636,
"energy_per_atom": -4.35392409,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.41569636,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.09e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.318000Z",
"spacegroup": 221
},
{
"id": "mp-23719",
"created_at": "2022-09-04T14:46:57.325665Z",
"structure_string": "Be2 Al2 H10\n1.0\n4.306234 0.000000 0.000000\n0.000000 4.770092 0.000000\n0.000000 0.064717 6.253579\nBe Al H\n2 2 10\ndirect\n0.229875 0.001983 0.623256 Be\n0.729875 0.998017 0.376744 Be\n0.990020 0.243005 0.999804 Al\n0.490020 0.756995 0.000196 Al\n0.465823 0.110297 0.484954 H\n0.965823 0.889703 0.515046 H\n0.320695 0.759554 0.748444 H\n0.820695 0.240446 0.251556 H\n0.161830 0.247014 0.748902 H\n0.661830 0.752986 0.251098 H\n0.739869 0.001249 0.901595 H\n0.239869 0.998751 0.098405 H\n0.739889 0.501068 0.913387 H\n0.239889 0.498932 0.086613 H\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Be",
"Al",
"H"
],
"chemical_system": "Al-Be-H",
"density": 1.0608739699381913,
"density_atomic": 0.10898707928962967,
"volume": 128.45559392224328,
"volume_molar": 5.525554771493924,
"formula_full": "Be2 Al2 H10",
"formula_reduced": "BeAlH5",
"formula_anonymous": "ABC5",
"energy": -50.80830832,
"energy_per_atom": -3.6291648800000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.01830832,
"band_gap": 2.4698,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.575000Z",
"spacegroup": 4
},
{
"id": "mp-9357",
"created_at": "2022-09-04T14:47:11.396916Z",
"structure_string": "Th1 Cr2 B6\n1.0\n-1.559408 3.284095 4.178567\n1.559408 -3.284095 4.178567\n1.559408 3.284095 -4.178567\nTh Cr B\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Th\n0.654275 0.154275 0.500000 Cr\n0.345725 0.845725 0.500000 Cr\n0.540353 0.303656 0.236697 B\n0.459647 0.696344 0.763303 B\n0.933041 0.696344 0.236697 B\n0.358804 0.500000 0.858804 B\n0.641196 0.500000 0.141196 B\n0.066959 0.303656 0.763303 B\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Th",
"Cr",
"B"
],
"chemical_system": "B-Cr-Th",
"density": 7.777110528837487,
"density_atomic": 0.10514283394469746,
"volume": 85.59784497280887,
"volume_molar": 5.727580790876815,
"formula_full": "Th1 Cr2 B6",
"formula_reduced": "Th(CrB3)2",
"formula_anonymous": "AB2C6",
"energy": -72.13229355,
"energy_per_atom": -8.014699283333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.13229355,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010389,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.980000Z",
"spacegroup": 71
},
{
"id": "mp-14760",
"created_at": "2022-09-04T14:46:57.300132Z",
"structure_string": "Lu4 Al12 Pb8 O32\n1.0\n9.484304 0.000000 0.000000\n0.000000 9.484304 0.000000\n0.000000 0.000000 9.484304\nLu Al Pb O\n4 12 8 32\ndirect\n0.250000 0.750000 0.250000 Lu\n0.750000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.250000 0.250000 0.750000 Lu\n0.500000 0.000000 0.250000 Al\n0.750000 0.500000 0.000000 Al\n0.250000 0.500000 0.000000 Al\n0.000000 0.250000 0.500000 Al\n0.000000 0.750000 0.500000 Al\n0.500000 0.000000 0.750000 Al\n0.000000 0.500000 0.250000 Al\n0.750000 0.000000 0.500000 Al\n0.250000 0.000000 0.500000 Al\n0.500000 0.250000 0.000000 Al\n0.500000 0.750000 0.000000 Al\n0.000000 0.500000 0.750000 Al\n0.365534 0.365534 0.365534 Pb\n0.865534 0.134466 0.865534 Pb\n0.134466 0.865534 0.865534 Pb\n0.865534 0.865534 0.134466 Pb\n0.365534 0.634466 0.634466 Pb\n0.634466 0.634466 0.365534 Pb\n0.634466 0.365534 0.634466 Pb\n0.134466 0.134466 0.134466 Pb\n0.515901 0.160201 0.160201 O\n0.515901 0.839799 0.839799 O\n0.160201 0.160201 0.515901 O\n0.839799 0.160201 0.484099 O\n0.160201 0.515901 0.160201 O\n0.839799 0.484099 0.160201 O\n0.015901 0.660201 0.339799 O\n0.015901 0.339799 0.660201 O\n0.984099 0.660201 0.660201 O\n0.339799 0.660201 0.015901 O\n0.660201 0.984099 0.660201 O\n0.660201 0.015901 0.339799 O\n0.660201 0.339799 0.015901 O\n0.339799 0.015901 0.660201 O\n0.660201 0.660201 0.984099 O\n0.339799 0.339799 0.984099 O\n0.339799 0.984099 0.339799 O\n0.839799 0.515901 0.839799 O\n0.160201 0.484099 0.839799 O\n0.160201 0.839799 0.484099 O\n0.839799 0.839799 0.515901 O\n0.484099 0.839799 0.160201 O\n0.484099 0.160201 0.839799 O\n0.984099 0.339799 0.339799 O\n0.615122 0.615122 0.615122 O\n0.115122 0.884878 0.115122 O\n0.115122 0.115122 0.884878 O\n0.884878 0.115122 0.115122 O\n0.384878 0.384878 0.615122 O\n0.615122 0.384878 0.384878 O\n0.384878 0.615122 0.384878 O\n0.884878 0.884878 0.884878 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Lu",
"Al",
"Pb",
"O"
],
"chemical_system": "Al-Lu-O-Pb",
"density": 6.215306184595166,
"density_atomic": 0.0656404620068028,
"volume": 853.1323255189201,
"volume_molar": 9.17443384139478,
"formula_full": "Lu4 Al12 Pb8 O32",
"formula_reduced": "LuAl3(PbO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -417.99796734,
"energy_per_atom": -7.464249416785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.01396734,
"band_gap": 2.9207,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000994,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.837000Z",
"spacegroup": 224
},
{
"id": "mp-555558",
"created_at": "2022-09-04T14:46:57.308883Z",
"structure_string": "Co8 Si4 O16\n1.0\n10.412880 0.000000 0.000000\n0.000000 4.818708 0.000000\n0.000000 4.777380 6.042486\nCo Si O\n8 4 16\ndirect\n0.725057 0.755039 0.750776 Co\n0.500000 0.000000 0.000000 Co\n0.774943 0.755039 0.250776 Co\n0.225057 0.244961 0.749224 Co\n0.000000 0.000000 0.500000 Co\n0.274943 0.244961 0.249224 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.405892 0.678219 0.749023 Si\n0.594108 0.321781 0.250977 Si\n0.094108 0.678219 0.249023 Si\n0.905892 0.321781 0.750977 Si\n0.908004 0.984343 0.748459 O\n0.165567 0.744537 0.032526 O\n0.948706 0.534446 0.239536 O\n0.051294 0.465554 0.760464 O\n0.834433 0.255463 0.967474 O\n0.551294 0.534446 0.739536 O\n0.837503 0.683745 0.530312 O\n0.162497 0.316255 0.469688 O\n0.408004 0.015657 0.751541 O\n0.337503 0.316255 0.969688 O\n0.662497 0.683745 0.030312 O\n0.448706 0.465554 0.260464 O\n0.334433 0.744537 0.532526 O\n0.091996 0.015657 0.251541 O\n0.591996 0.984343 0.248459 O\n0.665567 0.255463 0.467474 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Co",
"Si",
"O"
],
"chemical_system": "Co-O-Si",
"density": 4.599459364958463,
"density_atomic": 0.09235085166282843,
"volume": 303.191573178205,
"volume_molar": 6.520936896160682,
"formula_full": "Co8 Si4 O16",
"formula_reduced": "Co2SiO4",
"formula_anonymous": "AB2C4",
"energy": -217.33090129,
"energy_per_atom": -7.761817903214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.23490129,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000506,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.116000Z",
"spacegroup": 14
},
{
"id": "mp-25396",
"created_at": "2022-09-04T14:46:57.308501Z",
"structure_string": "Li4 Ni2 P2 C2 O14\n1.0\n6.343050 0.000000 0.000000\n0.000000 5.012876 0.000000\n0.000000 0.444820 8.421152\nLi Ni P C O\n4 2 2 2 14\ndirect\n0.003925 0.786931 0.761490 Li\n0.996075 0.213069 0.238510 Li\n0.503925 0.213069 0.238510 Li\n0.496075 0.786931 0.761490 Li\n0.750000 0.782497 0.347066 Ni\n0.250000 0.217503 0.652934 Ni\n0.250000 0.715671 0.422820 P\n0.750000 0.284329 0.577180 P\n0.750000 0.717279 0.055579 C\n0.250000 0.282721 0.944421 C\n0.750000 0.508738 0.152517 O\n0.750000 0.945278 0.125220 O\n0.250000 0.491262 0.847483 O\n0.941364 0.184908 0.676473 O\n0.558636 0.184908 0.676473 O\n0.750000 0.174301 0.409006 O\n0.250000 0.825699 0.590994 O\n0.441364 0.815092 0.323527 O\n0.058636 0.815092 0.323527 O\n0.250000 0.402473 0.442865 O\n0.750000 0.712285 0.905669 O\n0.250000 0.287715 0.094331 O\n0.750000 0.597527 0.557135 O\n0.250000 0.054722 0.874780 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Ni-O-P",
"density": 2.822345232655116,
"density_atomic": 0.08963025637342854,
"volume": 267.7667226567808,
"volume_molar": 6.718870394512563,
"formula_full": "Li4 Ni2 P2 C2 O14",
"formula_reduced": "Li2NiPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -168.67419936,
"energy_per_atom": -7.0280916399999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.97419936,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0034409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.180000Z",
"spacegroup": 11
},
{
"id": "mp-752733",
"created_at": "2022-09-04T14:46:55.951791Z",
"structure_string": "Ti2 Ga4 O10\n1.0\n2.521704 5.048228 0.000000\n-2.521704 5.048228 0.000000\n0.000000 2.484914 6.611787\nTi Ga O\n2 4 10\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.360746 0.366760 0.725715 Ga\n0.366760 0.360746 0.225715 Ga\n0.633240 0.639254 0.774285 Ga\n0.639254 0.633240 0.274285 Ga\n0.249640 0.581440 0.949043 O\n0.581440 0.249640 0.449043 O\n0.968209 0.662035 0.649853 O\n0.337965 0.031791 0.850147 O\n0.662035 0.968209 0.149853 O\n0.031791 0.337965 0.350147 O\n0.418560 0.750360 0.550957 O\n0.803525 0.196475 0.750000 O\n0.750360 0.418560 0.050957 O\n0.196475 0.803525 0.250000 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ti",
"Ga",
"O"
],
"chemical_system": "Ga-O-Ti",
"density": 5.2736630804248215,
"density_atomic": 0.09504692350337396,
"volume": 168.33790521827922,
"volume_molar": 6.335966002925099,
"formula_full": "Ti2 Ga4 O10",
"formula_reduced": "TiGa2O5",
"formula_anonymous": "AB2C5",
"energy": -119.85208719,
"energy_per_atom": -7.490755449375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.98208719,
"band_gap": 2.0158,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.260000Z",
"spacegroup": 15
}
]
}