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_per_atom&page=12163",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=12161",
"results": [
{
"id": "mp-1209019",
"created_at": "2022-09-04T14:46:13.081474Z",
"structure_string": "Sc8 B24 Ir4\n1.0\n0.000000 0.000000 3.470353\n8.927227 0.000000 0.000000\n0.000000 11.215582 0.000000\nSc B Ir\n8 24 4\ndirect\n0.500000 0.317673 0.413723 Sc\n0.500000 0.682327 0.586277 Sc\n0.500000 0.182327 0.913723 Sc\n0.500000 0.817673 0.086277 Sc\n0.500000 0.445059 0.124546 Sc\n0.500000 0.554941 0.875454 Sc\n0.500000 0.054941 0.624546 Sc\n0.500000 0.945059 0.375454 Sc\n0.000000 0.103808 0.471515 B\n0.000000 0.896192 0.528485 B\n0.000000 0.396192 0.971515 B\n0.000000 0.603808 0.028485 B\n0.000000 0.132056 0.318537 B\n0.000000 0.867944 0.681463 B\n0.000000 0.367944 0.818537 B\n0.000000 0.632056 0.181463 B\n0.000000 0.054256 0.063500 B\n0.000000 0.945744 0.936500 B\n0.000000 0.445744 0.563500 B\n0.000000 0.554256 0.436500 B\n0.000000 0.480545 0.286647 B\n0.000000 0.519455 0.713353 B\n0.000000 0.019455 0.786647 B\n0.000000 0.980545 0.213353 B\n0.000000 0.253322 0.077192 B\n0.000000 0.746678 0.922808 B\n0.000000 0.246678 0.577192 B\n0.000000 0.753322 0.422808 B\n0.000000 0.296801 0.236199 B\n0.000000 0.703199 0.763801 B\n0.000000 0.203199 0.736199 B\n0.000000 0.796801 0.263801 B\n0.500000 0.140722 0.179495 Ir\n0.500000 0.859278 0.820505 Ir\n0.500000 0.359278 0.679495 Ir\n0.500000 0.640722 0.320505 Ir\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sc",
"B",
"Ir"
],
"chemical_system": "B-Ir-Sc",
"density": 6.633153375990674,
"density_atomic": 0.10360732353177843,
"volume": 347.4657849737628,
"volume_molar": 5.812466295544146,
"formula_full": "Sc8 B24 Ir4",
"formula_reduced": "Sc2B6Ir",
"formula_anonymous": "AB2C6",
"energy": -272.72484961,
"energy_per_atom": -7.575690266944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.72484961,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015691,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.627000Z",
"spacegroup": 55
},
{
"id": "mp-1385211",
"created_at": "2022-09-04T14:46:13.087750Z",
"structure_string": "Na3 Tb3 Si6 O18\n1.0\n5.549554 0.000000 0.000000\n-1.616497 9.335806 0.000000\n-1.237409 -4.770138 8.481839\nNa Tb Si O\n3 3 6 18\ndirect\n0.000000 0.000000 0.000000 Na\n0.238675 0.667028 0.931961 Na\n0.761325 0.332972 0.068039 Na\n0.500000 0.000000 0.500000 Tb\n0.957875 0.417634 0.361239 Tb\n0.042125 0.582366 0.638761 Tb\n0.651290 0.642739 0.124235 Si\n0.348710 0.357261 0.875765 Si\n0.264834 0.249476 0.628955 Si\n0.735166 0.750524 0.371045 Si\n0.862307 0.889671 0.747677 Si\n0.137693 0.110329 0.252323 Si\n0.346385 0.566069 0.158697 O\n0.653615 0.433931 0.841303 O\n0.819244 0.518244 0.161632 O\n0.180756 0.481756 0.838368 O\n0.690952 0.756205 0.212440 O\n0.309048 0.243795 0.787560 O\n0.527252 0.244333 0.513088 O\n0.472748 0.755667 0.486912 O\n0.147958 0.395753 0.550909 O\n0.852042 0.604247 0.449091 O\n0.036902 0.072652 0.703302 O\n0.963098 0.927348 0.296698 O\n0.589253 0.887980 0.721257 O\n0.410747 0.112020 0.278743 O\n0.059979 0.824494 0.649667 O\n0.940021 0.175506 0.350333 O\n0.816802 0.787026 0.936808 O\n0.183198 0.212974 0.063192 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Na",
"Tb",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Tb",
"density": 3.7872517902097393,
"density_atomic": 0.0682686524013295,
"volume": 439.44034259882017,
"volume_molar": 8.821238662509066,
"formula_full": "Na3 Tb3 Si6 O18",
"formula_reduced": "NaTb(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -112.31626596,
"energy_per_atom": -3.7438755319999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.95026596,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.42e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.055000Z",
"spacegroup": 2
},
{
"id": "mp-778120",
"created_at": "2022-09-04T14:46:13.095509Z",
"structure_string": "Li5 Mn4 Si6 O20\n1.0\n5.446057 0.015120 0.179028\n-2.635952 4.779498 -0.181727\n-2.059514 1.210241 16.184446\nLi Mn Si O\n5 4 6 20\ndirect\n0.406401 0.795808 0.771848 Li\n0.333024 0.840501 0.443839 Li\n0.666731 0.160442 0.556867 Li\n0.588204 0.195248 0.235885 Li\n0.853889 0.358600 0.049482 Li\n0.993172 0.799719 0.582014 Mn\n0.197894 0.011646 0.079334 Mn\n0.797683 0.979709 0.917281 Mn\n0.006706 0.205937 0.416870 Mn\n0.116722 0.120384 0.751252 Si\n0.331736 0.470758 0.598881 Si\n0.475058 0.321291 0.903505 Si\n0.517101 0.667361 0.095534 Si\n0.670980 0.531974 0.402501 Si\n0.882431 0.877969 0.248375 Si\n0.085362 0.876973 0.694518 O\n0.155575 0.956096 0.197204 O\n0.227353 0.422095 0.695004 O\n0.490906 0.629019 0.889304 O\n0.071473 0.210005 0.546777 O\n0.209171 0.121194 0.963022 O\n0.356399 0.774030 0.565824 O\n0.218271 0.653621 0.068617 O\n0.378385 0.543959 0.403738 O\n0.379292 0.160242 0.816211 O\n0.610302 0.817430 0.184752 O\n0.626230 0.462556 0.595791 O\n0.760727 0.317258 0.936807 O\n0.641325 0.226302 0.434434 O\n0.778334 0.896073 0.038151 O\n0.932398 0.790410 0.455024 O\n0.533640 0.370546 0.103795 O\n0.782987 0.582274 0.306916 O\n0.845049 0.054570 0.801135 O\n0.909283 0.124668 0.302758 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.9075611097237535,
"density_atomic": 0.08248660506016953,
"volume": 424.3113166612857,
"volume_molar": 7.3007499285577016,
"formula_full": "Li5 Mn4 Si6 O20",
"formula_reduced": "Li5Mn4(Si3O10)2",
"formula_anonymous": "A4B5C6D20",
"energy": -272.46109018,
"energy_per_atom": -7.784602576571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.04909018,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.9996311,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.430000Z",
"spacegroup": 1
},
{
"id": "mp-863031",
"created_at": "2022-09-04T14:46:13.102809Z",
"structure_string": "K2 Na2 Gd2 Ta2 O10\n1.0\n5.722993 0.000000 0.000000\n0.000000 5.722993 0.000000\n0.000000 0.000000 8.307069\nK Na Gd Ta O\n2 2 2 2 10\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.240933 Na\n0.500000 0.000000 0.759067 Na\n0.000000 0.000000 0.500000 Gd\n0.500000 0.500000 0.500000 Gd\n0.500000 0.000000 0.260762 Ta\n0.000000 0.500000 0.739238 Ta\n0.500000 0.000000 0.036799 O\n0.268227 0.768227 0.332920 O\n0.731773 0.768227 0.332920 O\n0.268227 0.231773 0.332920 O\n0.731773 0.231773 0.332920 O\n0.768227 0.268227 0.667080 O\n0.231773 0.268227 0.667080 O\n0.768227 0.731773 0.667080 O\n0.231773 0.731773 0.667080 O\n0.000000 0.500000 0.963201 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"K",
"Na",
"Gd",
"Ta",
"O"
],
"chemical_system": "Gd-K-Na-O-Ta",
"density": 5.862488647849038,
"density_atomic": 0.06615737393080037,
"volume": 272.0785141627256,
"volume_molar": 9.10275061144215,
"formula_full": "K2 Na2 Gd2 Ta2 O10",
"formula_reduced": "KNaGdTaO5",
"formula_anonymous": "ABCDE5",
"energy": -162.38019465999997,
"energy_per_atom": -9.021121925555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.51019466,
"band_gap": 2.6982,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0174855,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.270000Z",
"spacegroup": 129
},
{
"id": "mp-1177072",
"created_at": "2022-09-04T14:46:13.104017Z",
"structure_string": "Li40 Sb8 S8\n1.0\n8.028121 0.000000 0.000000\n0.000000 11.442582 0.000000\n0.000000 10.554859 11.865825\nLi Sb S\n40 8 8\ndirect\n0.260293 0.425422 0.086841 Li\n0.747281 0.977674 0.512137 Li\n0.749206 0.266918 0.125812 Li\n0.095636 0.016941 0.322224 Li\n0.075081 0.734496 0.710397 Li\n0.430631 0.733249 0.710059 Li\n0.410459 0.013501 0.324154 Li\n0.081697 0.287827 0.983668 Li\n0.427687 0.283411 0.983201 Li\n0.754269 0.532996 0.740366 Li\n0.910459 0.986499 0.175846 Li\n0.254269 0.467004 0.759634 Li\n0.927687 0.716589 0.516799 Li\n0.581697 0.712173 0.516332 Li\n0.595636 0.983059 0.177776 Li\n0.249206 0.733082 0.374188 Li\n0.930631 0.266751 0.789941 Li\n0.575081 0.265504 0.789603 Li\n0.760293 0.574578 0.413159 Li\n0.247281 0.022326 0.987863 Li\n0.752719 0.977674 0.012137 Li\n0.239707 0.425422 0.586841 Li\n0.424919 0.734496 0.210397 Li\n0.069369 0.733249 0.210059 Li\n0.750794 0.266918 0.625812 Li\n0.404364 0.016941 0.822224 Li\n0.418303 0.287827 0.483668 Li\n0.072313 0.283411 0.483201 Li\n0.745731 0.532996 0.240366 Li\n0.089541 0.013501 0.824154 Li\n0.245731 0.467004 0.259634 Li\n0.572313 0.716589 0.016799 Li\n0.918303 0.712173 0.016332 Li\n0.589541 0.986499 0.675846 Li\n0.569369 0.266751 0.289941 Li\n0.924919 0.265504 0.289603 Li\n0.904364 0.983059 0.677776 Li\n0.250794 0.733082 0.874188 Li\n0.252719 0.022326 0.487863 Li\n0.739707 0.574578 0.913159 Li\n0.753451 0.989009 0.337856 Sb\n0.754854 0.262612 0.956858 Sb\n0.253451 0.010991 0.162144 Sb\n0.254854 0.737388 0.543142 Sb\n0.745146 0.262612 0.456858 Sb\n0.746549 0.989009 0.837856 Sb\n0.245146 0.737388 0.043142 Sb\n0.246549 0.010991 0.662144 Sb\n0.249924 0.234774 0.291094 S\n0.258466 0.514381 0.888607 S\n0.758466 0.485619 0.611393 S\n0.749924 0.765226 0.208906 S\n0.250076 0.234774 0.791094 S\n0.241534 0.514381 0.388607 S\n0.741534 0.485619 0.111393 S\n0.750076 0.765226 0.708906 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"Sb",
"S"
],
"chemical_system": "Li-S-Sb",
"density": 2.2976489238519116,
"density_atomic": 0.051375036699179415,
"volume": 1090.023552253627,
"volume_molar": 11.721920113190281,
"formula_full": "Li40 Sb8 S8",
"formula_reduced": "Li5SbS",
"formula_anonymous": "ABC5",
"energy": -196.00574467,
"energy_per_atom": -3.500102583392857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.44574467,
"band_gap": 1.5625,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.578000Z",
"spacegroup": 14
},
{
"id": "mp-559432",
"created_at": "2022-09-04T14:46:13.107730Z",
"structure_string": "C6 F12\n1.0\n6.206991 0.000000 0.000000\n-0.481007 6.355551 0.000000\n-2.197931 -0.441834 6.339028\nC F\n6 12\ndirect\n0.548277 0.825989 0.767018 C\n0.451723 0.174011 0.232982 C\n0.344624 0.743042 0.634611 C\n0.655376 0.256958 0.365389 C\n0.254615 0.288284 0.108417 C\n0.745385 0.711716 0.891583 C\n0.692815 0.499595 0.870842 F\n0.720424 0.460936 0.409106 F\n0.812931 0.774941 0.100638 F\n0.931608 0.753553 0.828328 F\n0.307185 0.500405 0.129158 F\n0.187069 0.225059 0.899362 F\n0.068392 0.246447 0.171672 F\n0.591090 0.039018 0.795363 F\n0.183879 0.861385 0.530871 F\n0.279576 0.539064 0.590894 F\n0.816121 0.138615 0.469129 F\n0.408910 0.960982 0.204637 F\n",
"nsites": 18,
"nelements": 2,
"elements": [
"C",
"F"
],
"chemical_system": "C-F",
"density": 1.9924092679202443,
"density_atomic": 0.07198060809781177,
"volume": 250.06735113352292,
"volume_molar": 8.36633771114678,
"formula_full": "C6 F12",
"formula_reduced": "CF2",
"formula_anonymous": "AB2",
"energy": -106.63222997,
"energy_per_atom": -5.924012776111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.08822997,
"band_gap": 4.9033,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.287000Z",
"spacegroup": 2
},
{
"id": "mp-1188132",
"created_at": "2022-09-04T14:46:13.111135Z",
"structure_string": "Ho4 Mo4 C8\n1.0\n3.378891 0.000000 0.000000\n0.000000 5.691146 0.000000\n0.000000 0.000000 10.775164\nHo Mo C\n4 4 8\ndirect\n0.250000 0.085265 0.862648 Ho\n0.250000 0.585265 0.637352 Ho\n0.750000 0.914735 0.137352 Ho\n0.750000 0.414735 0.362648 Ho\n0.250000 0.402178 0.109427 Mo\n0.250000 0.902178 0.390573 Mo\n0.750000 0.597822 0.890573 Mo\n0.750000 0.097822 0.609427 Mo\n0.250000 0.159186 0.247040 C\n0.250000 0.659186 0.252960 C\n0.750000 0.840814 0.752960 C\n0.750000 0.340814 0.747040 C\n0.250000 0.725533 0.985314 C\n0.250000 0.225533 0.514686 C\n0.750000 0.274467 0.014686 C\n0.750000 0.774467 0.485314 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ho",
"Mo",
"C"
],
"chemical_system": "C-Ho-Mo",
"density": 9.132530219307826,
"density_atomic": 0.07721864643118631,
"volume": 207.20383922111947,
"volume_molar": 7.798816786262439,
"formula_full": "Ho4 Mo4 C8",
"formula_reduced": "HoMoC2",
"formula_anonymous": "ABC2",
"energy": -139.74832189,
"energy_per_atom": -8.734270118125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.74832189,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.47e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.647000Z",
"spacegroup": 62
},
{
"id": "mp-1030243",
"created_at": "2022-09-04T14:46:13.232204Z",
"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n1.653124 -2.863294 0.000000\n1.653124 2.863294 0.000000\n0.000000 0.000000 38.641398\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.333333 0.666667 0.332090 Te\n0.333333 0.666667 0.232481 Te\n0.333333 0.666667 0.093059 Mo\n0.333333 0.666667 0.470001 Mo\n0.666667 0.333333 0.282304 W\n0.666667 0.333333 0.657596 W\n0.666667 0.333333 0.049545 Se\n0.666667 0.333333 0.136565 Se\n0.333333 0.666667 0.697289 S\n0.666667 0.333333 0.430463 S\n0.666667 0.333333 0.509474 S\n0.333333 0.666667 0.617881 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 4.997566115596258,
"density_atomic": 0.03280401832898539,
"volume": 365.80884328420484,
"volume_molar": 18.35793621258552,
"formula_full": "Te2 Mo2 W2 Se2 S4",
"formula_reduced": "TeMoWSeS2",
"formula_anonymous": "ABCDE2",
"energy": -87.0547782,
"energy_per_atom": -7.25456485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.0987782,
"band_gap": 1.1067,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001401,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.327000Z",
"spacegroup": 156
},
{
"id": "mp-541332",
"created_at": "2022-09-04T14:46:13.107943Z",
"structure_string": "Sr4 La2 Ga2 Cu4 O14\n1.0\n-2.746940 2.813965 11.660368\n2.746940 -2.813965 11.660368\n2.746940 2.813965 -11.660368\nSr La Ga Cu O\n4 2 2 4 14\ndirect\n0.173711 0.652959 0.519726 Sr\n0.826289 0.346015 0.479247 Sr\n0.633232 0.152959 0.479247 Sr\n0.366768 0.846015 0.519726 Sr\n0.000000 0.502038 0.502038 La\n0.500000 0.002038 0.502038 La\n0.179733 0.220608 0.900340 Ga\n0.820267 0.720608 0.040875 Ga\n0.075796 0.080024 0.001328 Cu\n0.924204 0.925532 0.004228 Cu\n0.578695 0.580024 0.004228 Cu\n0.421305 0.425532 0.001328 Cu\n0.874574 0.374729 0.749304 O\n0.125426 0.874729 0.500155 O\n0.819523 0.322333 0.001767 O\n0.180477 0.182244 0.502810 O\n0.820566 0.822333 0.502810 O\n0.179434 0.682244 0.001767 O\n0.315050 0.818825 0.000046 O\n0.684950 0.684996 0.503775 O\n0.318779 0.318825 0.503775 O\n0.681221 0.184996 0.000046 O\n0.626709 0.714194 0.984662 O\n0.373291 0.357952 0.087485 O\n0.229533 0.214194 0.087485 O\n0.770467 0.857952 0.984662 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"La",
"Ga",
"Cu",
"O"
],
"chemical_system": "Cu-Ga-La-O-Sr",
"density": 5.738475626298051,
"density_atomic": 0.07211626648486906,
"volume": 360.52892457286515,
"volume_molar": 8.35059973780468,
"formula_full": "Sr4 La2 Ga2 Cu4 O14",
"formula_reduced": "Sr2LaGaCu2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -172.87293745,
"energy_per_atom": -6.648959132692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.25493745,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0007211,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.419000Z",
"spacegroup": 46
},
{
"id": "mp-763819",
"created_at": "2022-09-04T14:46:13.129530Z",
"structure_string": "Li4 Mn7 O2 F14\n1.0\n3.210400 5.310679 0.000000\n-3.210400 5.310679 0.000000\n0.000000 3.845271 10.451415\nLi Mn O F\n4 7 2 14\ndirect\n0.420826 0.420826 0.712690 Li\n0.079743 0.079743 0.797166 Li\n0.920257 0.920257 0.202834 Li\n0.579174 0.579174 0.287310 Li\n0.770614 0.770614 0.739334 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.229386 0.229386 0.260666 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.638239 0.638239 0.090615 O\n0.361761 0.361761 0.909384 O\n0.601818 0.119917 0.629811 F\n0.119917 0.601818 0.629811 F\n0.366308 0.366308 0.374073 F\n0.633692 0.633692 0.625927 F\n0.859331 0.859331 0.386942 F\n0.140669 0.140669 0.613058 F\n0.880083 0.398182 0.370189 F\n0.398182 0.880083 0.370189 F\n0.126673 0.604488 0.138781 F\n0.604488 0.126673 0.138781 F\n0.114747 0.114747 0.137529 F\n0.885253 0.885253 0.862471 F\n0.395512 0.873327 0.861219 F\n0.873327 0.395512 0.861219 F\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.30964001229059,
"density_atomic": 0.0757616592088929,
"volume": 356.3807905203684,
"volume_molar": 7.948797350643452,
"formula_full": "Li4 Mn7 O2 F14",
"formula_reduced": "Li4Mn7(OF7)2",
"formula_anonymous": "A2B4C7D14",
"energy": -184.07102703,
"energy_per_atom": -6.817445445555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.55302703,
"band_gap": 2.2529,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 34.9977817,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.013000Z",
"spacegroup": 12
},
{
"id": "mp-1040140",
"created_at": "2022-09-04T14:46:13.171250Z",
"structure_string": "Li1 La1 Mg30 O32\n1.0\n8.610962 0.000000 0.000000\n0.000000 8.610962 0.000000\n0.000000 0.000000 8.609807\nLi La Mg O\n1 1 30 32\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 La\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.237913 0.237913 0.000000 Mg\n0.762087 0.237913 0.000000 Mg\n0.237913 0.762087 0.000000 Mg\n0.762087 0.762087 0.000000 Mg\n0.247987 0.247987 0.500000 Mg\n0.752013 0.247987 0.500000 Mg\n0.247987 0.752013 0.500000 Mg\n0.752013 0.752013 0.500000 Mg\n0.245447 0.000000 0.247597 Mg\n0.754553 0.000000 0.247597 Mg\n0.240407 0.500000 0.257875 Mg\n0.759593 0.500000 0.257875 Mg\n0.245447 0.000000 0.752403 Mg\n0.754553 0.000000 0.752403 Mg\n0.240407 0.500000 0.742125 Mg\n0.759593 0.500000 0.742125 Mg\n0.000000 0.245447 0.247597 Mg\n0.500000 0.240407 0.257875 Mg\n0.000000 0.754553 0.247597 Mg\n0.500000 0.759593 0.257875 Mg\n0.000000 0.245447 0.752403 Mg\n0.500000 0.240407 0.742125 Mg\n0.000000 0.754553 0.752403 Mg\n0.500000 0.759593 0.742125 Mg\n0.000000 0.000000 0.257495 O\n0.500000 0.000000 0.254310 O\n0.000000 0.500000 0.254310 O\n0.500000 0.500000 0.268495 O\n0.000000 0.000000 0.742505 O\n0.500000 0.000000 0.745690 O\n0.000000 0.500000 0.745690 O\n0.500000 0.500000 0.731505 O\n0.251134 0.251134 0.249130 O\n0.748866 0.251134 0.249130 O\n0.251134 0.748866 0.249130 O\n0.748866 0.748866 0.249130 O\n0.251134 0.251134 0.750870 O\n0.748866 0.251134 0.750870 O\n0.251134 0.748866 0.750870 O\n0.748866 0.748866 0.750870 O\n0.253784 0.000000 0.000000 O\n0.746216 0.000000 0.000000 O\n0.232646 0.500000 0.000000 O\n0.767354 0.500000 0.000000 O\n0.250905 0.000000 0.500000 O\n0.749095 0.000000 0.500000 O\n0.247514 0.500000 0.500000 O\n0.752486 0.500000 0.500000 O\n0.000000 0.253784 0.000000 O\n0.500000 0.232646 0.000000 O\n0.000000 0.746216 0.000000 O\n0.500000 0.767354 0.000000 O\n0.000000 0.250905 0.500000 O\n0.500000 0.247514 0.500000 O\n0.000000 0.749095 0.500000 O\n0.500000 0.752486 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"La",
"Mg",
"O"
],
"chemical_system": "La-Li-Mg-O",
"density": 3.607627423890325,
"density_atomic": 0.10024973015483843,
"volume": 638.4057084358259,
"volume_molar": 6.007139122168848,
"formula_full": "Li1 La1 Mg30 O32",
"formula_reduced": "LiLaMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -406.28265899,
"energy_per_atom": -6.34816654671875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.29865899,
"band_gap": 4.23,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0116574,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.301000Z",
"spacegroup": 123
},
{
"id": "mp-542385",
"created_at": "2022-09-04T14:46:13.181063Z",
"structure_string": "K2 Mn1 H4 Se2 O10\n1.0\n6.139214 0.000000 0.000000\n2.251990 7.461339 0.000000\n1.660885 2.764828 7.270544\nK Mn H Se O\n2 1 4 2 10\ndirect\n0.165557 0.754622 0.629570 K\n0.834443 0.245378 0.370430 K\n0.000000 0.000000 0.000000 Mn\n0.402726 0.665882 0.263980 H\n0.597274 0.334118 0.736020 H\n0.388686 0.482282 0.224780 H\n0.611314 0.517718 0.775220 H\n0.399400 0.178322 0.091837 Se\n0.600600 0.821678 0.908163 Se\n0.506568 0.452156 0.754952 O\n0.493432 0.547844 0.245048 O\n0.256771 0.327077 0.204505 O\n0.743229 0.672923 0.795495 O\n0.681357 0.127612 0.123799 O\n0.318643 0.872388 0.876201 O\n0.098589 0.954939 0.250786 O\n0.901411 0.045061 0.749214 O\n0.343231 0.934364 0.262636 O\n0.656769 0.065636 0.737364 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"K",
"Mn",
"H",
"Se",
"O"
],
"chemical_system": "H-K-Mn-O-Se",
"density": 2.2690328415781678,
"density_atomic": 0.05705019712936315,
"volume": 333.04004115738445,
"volume_molar": 10.555863192452433,
"formula_full": "K2 Mn1 H4 Se2 O10",
"formula_reduced": "K2MnH4(SeO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -106.93117096,
"energy_per_atom": -5.627956366315789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.39317096,
"band_gap": 2.0277000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9989125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.102000Z",
"spacegroup": 2
}
]
}