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=111",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=109",
"results": [
{
"id": "mp-530196",
"created_at": "2022-09-04T14:47:38.533500Z",
"structure_string": "Mn16 Cu8 O32\n1.0\n5.058433 0.000000 2.920488\n1.686145 4.769137 2.920488\n-0.198713 -0.140511 23.708086\nMn Cu O\n16 8 32\ndirect\n0.126194 0.126194 0.030355 Mn\n0.995431 0.502354 0.124965 Mn\n0.123768 0.123768 0.282174 Mn\n0.502354 0.995431 0.124965 Mn\n0.502354 0.502354 0.124965 Mn\n0.992874 0.495188 0.379188 Mn\n0.495188 0.992874 0.379188 Mn\n0.495188 0.495188 0.379188 Mn\n0.999717 0.499615 0.625263 Mn\n0.496199 0.496199 0.502851 Mn\n0.499615 0.999717 0.625263 Mn\n0.499615 0.499615 0.625263 Mn\n0.001339 0.506559 0.871386 Mn\n0.502315 0.502315 0.748264 Mn\n0.506559 0.001339 0.871386 Mn\n0.506559 0.506559 0.871386 Mn\n0.502771 0.502771 0.997922 Cu\n0.496754 0.496754 0.252434 Cu\n0.124176 0.124176 0.531868 Cu\n0.127718 0.127718 0.779212 Cu\n0.873208 0.873208 0.220094 Cu\n0.870907 0.870907 0.471820 Cu\n0.876760 0.876760 0.717430 Cu\n0.878041 0.878041 0.966470 Cu\n0.253301 0.253301 0.069607 O\n0.261890 0.261890 0.178583 O\n0.253301 0.714969 0.069607 O\n0.714969 0.253301 0.069607 O\n0.244253 0.244253 0.324855 O\n0.289181 0.747441 0.178984 O\n0.244253 0.712072 0.324855 O\n0.747441 0.289181 0.178984 O\n0.739723 0.739723 0.070207 O\n0.259339 0.259339 0.430496 O\n0.712072 0.244253 0.324855 O\n0.747441 0.747441 0.178984 O\n0.261452 0.261452 0.567225 O\n0.287073 0.730816 0.437824 O\n0.732815 0.732815 0.325389 O\n0.730816 0.287073 0.437824 O\n0.261452 0.708196 0.567225 O\n0.264357 0.264357 0.676732 O\n0.730816 0.730816 0.437824 O\n0.708196 0.261452 0.567225 O\n0.291760 0.737715 0.683203 O\n0.268617 0.268617 0.812745 O\n0.734979 0.734979 0.573766 O\n0.737715 0.291760 0.683203 O\n0.266537 0.266537 0.925098 O\n0.268617 0.711788 0.812745 O\n0.737715 0.737715 0.683203 O\n0.711788 0.268617 0.812745 O\n0.293254 0.753770 0.924802 O\n0.753770 0.293254 0.924802 O\n0.741738 0.741738 0.818697 O\n0.753770 0.753770 0.924802 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Mn-O",
"density": 5.474727248790885,
"density_atomic": 0.09720636350065945,
"volume": 576.0939714571268,
"volume_molar": 6.195212476968285,
"formula_full": "Mn16 Cu8 O32",
"formula_reduced": "Mn2CuO4",
"formula_anonymous": "AB2C4",
"energy": -427.72452001,
"energy_per_atom": -7.637937857321428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.05252001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.002757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.229000Z",
"spacegroup": 160
},
{
"id": "mp-776106",
"created_at": "2022-09-04T14:47:38.555619Z",
"structure_string": "Li4 Mn4 F16\n1.0\n6.309415 0.000000 0.000000\n0.000000 6.349858 0.000000\n0.000000 0.000000 6.894992\nLi Mn F\n4 4 16\ndirect\n0.239857 0.250000 0.269398 Li\n0.260143 0.750000 0.769398 Li\n0.739857 0.250000 0.230602 Li\n0.760143 0.750000 0.730602 Li\n0.009422 0.250000 0.749817 Mn\n0.490578 0.750000 0.249817 Mn\n0.509422 0.250000 0.750183 Mn\n0.990578 0.750000 0.250183 Mn\n0.009280 0.959593 0.749260 F\n0.009280 0.540407 0.749260 F\n0.241324 0.750000 0.056790 F\n0.258787 0.250000 0.933988 F\n0.241213 0.750000 0.433988 F\n0.258676 0.250000 0.556790 F\n0.490720 0.040407 0.249260 F\n0.490720 0.459593 0.249260 F\n0.509280 0.959593 0.750740 F\n0.509280 0.540407 0.750740 F\n0.741324 0.750000 0.443210 F\n0.758787 0.250000 0.566012 F\n0.741213 0.750000 0.066012 F\n0.758676 0.250000 0.943210 F\n0.990720 0.459593 0.250740 F\n0.990720 0.040407 0.250740 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.3151284651153956,
"density_atomic": 0.08688091132732272,
"volume": 276.2401963025032,
"volume_molar": 6.931488940432108,
"formula_full": "Li4 Mn4 F16",
"formula_reduced": "LiMnF4",
"formula_anonymous": "ABC4",
"energy": -144.84877455,
"energy_per_atom": -6.03536560625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.78477455,
"band_gap": 1.5033,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9991191,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.773000Z",
"spacegroup": 62
},
{
"id": "mp-754373",
"created_at": "2022-09-04T14:47:38.749958Z",
"structure_string": "Na8 Fe4 O12\n1.0\n5.557006 -0.000330 -0.000001\n-2.778827 5.469209 -0.000102\n-0.000002 -0.000207 11.146433\nNa Fe O\n8 4 12\ndirect\n0.036724 0.073083 0.142744 Na\n0.463295 0.926973 0.642765 Na\n0.536719 0.073059 0.357247 Na\n0.963283 0.926942 0.857230 Na\n0.124227 0.248846 0.583201 Na\n0.375762 0.751112 0.083195 Na\n0.875773 0.751143 0.416801 Na\n0.624233 0.248868 0.916811 Na\n0.258426 0.516868 0.844443 Fe\n0.758391 0.516794 0.655554 Fe\n0.241564 0.483126 0.344389 Fe\n0.741644 0.483288 0.155619 Fe\n0.050670 0.601355 0.250022 O\n0.550673 0.601352 0.250022 O\n0.449319 0.398657 0.749990 O\n0.949345 0.398653 0.749990 O\n0.078892 0.157716 0.357794 O\n0.421120 0.842317 0.857785 O\n0.578911 0.157742 0.142211 O\n0.921088 0.842240 0.642206 O\n0.344330 0.688762 0.466746 O\n0.155635 0.311151 0.966770 O\n0.655647 0.311181 0.533191 O\n0.844329 0.688771 0.033273 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 2.9376403757057963,
"density_atomic": 0.07084725865074928,
"volume": 338.75693226623065,
"volume_molar": 8.500174706387611,
"formula_full": "Na8 Fe4 O12",
"formula_reduced": "Na2FeO3",
"formula_anonymous": "AB2C3",
"energy": -141.13800262,
"energy_per_atom": -5.880750109166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.87000262,
"band_gap": 0.0916,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.578000Z",
"spacegroup": 64
},
{
"id": "mp-1204243",
"created_at": "2022-09-04T14:47:38.778519Z",
"structure_string": "Rb16 Te32 O92\n1.0\n7.431061 0.000000 0.000000\n0.000000 14.942651 0.000000\n0.000000 0.000000 20.191346\nRb Te O\n16 32 92\ndirect\n0.123108 0.755417 0.937397 Rb\n0.623108 0.244583 0.062603 Rb\n0.623108 0.255417 0.562603 Rb\n0.123108 0.744583 0.437397 Rb\n0.622304 0.505808 0.686548 Rb\n0.122304 0.494192 0.313452 Rb\n0.122304 0.005808 0.813452 Rb\n0.622304 0.994192 0.186548 Rb\n0.121526 0.503900 0.823852 Rb\n0.621526 0.496100 0.176148 Rb\n0.621526 0.003900 0.676148 Rb\n0.121526 0.996100 0.323852 Rb\n0.622408 0.751030 0.571138 Rb\n0.122408 0.248970 0.428862 Rb\n0.122408 0.251030 0.928862 Rb\n0.622408 0.748970 0.071138 Rb\n0.122870 0.623941 0.635254 Te\n0.622870 0.376059 0.364746 Te\n0.622870 0.123941 0.864746 Te\n0.122870 0.876059 0.135254 Te\n0.623602 0.872065 0.891425 Te\n0.123602 0.127935 0.108575 Te\n0.123602 0.372065 0.608575 Te\n0.623602 0.627935 0.391425 Te\n0.120565 0.882775 0.628922 Te\n0.620565 0.117225 0.371078 Te\n0.620565 0.382775 0.871078 Te\n0.120565 0.617225 0.128922 Te\n0.371438 0.499673 0.499433 Te\n0.871438 0.500327 0.500567 Te\n0.871438 0.999673 0.000567 Te\n0.371438 0.000327 0.999433 Te\n0.368246 0.000471 0.499816 Te\n0.868246 0.999529 0.500184 Te\n0.868246 0.500471 0.000184 Te\n0.368246 0.499529 0.999816 Te\n0.618053 0.628425 0.877431 Te\n0.118053 0.371575 0.122569 Te\n0.118053 0.128425 0.622569 Te\n0.618053 0.871575 0.377431 Te\n0.371094 0.762569 0.756293 Te\n0.871094 0.237431 0.243707 Te\n0.871094 0.262569 0.743707 Te\n0.371094 0.737431 0.256293 Te\n0.871725 0.759664 0.756407 Te\n0.371725 0.240336 0.243593 Te\n0.371725 0.259664 0.743593 Te\n0.871725 0.740336 0.256407 Te\n0.807871 0.880214 0.968192 O\n0.307871 0.119786 0.031808 O\n0.307871 0.380214 0.531808 O\n0.807871 0.619786 0.468192 O\n0.121361 0.973813 0.968210 O\n0.621361 0.026187 0.031790 O\n0.621361 0.473813 0.531790 O\n0.121361 0.526187 0.468210 O\n0.322420 0.548017 0.587211 O\n0.822420 0.451983 0.412789 O\n0.822420 0.048017 0.912789 O\n0.322420 0.951983 0.087211 O\n0.435388 0.881462 0.966572 O\n0.935388 0.118538 0.033428 O\n0.935388 0.381462 0.533428 O\n0.435388 0.618538 0.466572 O\n0.920905 0.548778 0.588243 O\n0.420905 0.451222 0.411757 O\n0.420905 0.048778 0.911757 O\n0.920905 0.951222 0.088243 O\n0.807204 0.605188 0.942081 O\n0.307204 0.394812 0.057919 O\n0.307204 0.105188 0.557919 O\n0.807204 0.894812 0.442081 O\n0.850938 0.922881 0.574844 O\n0.350938 0.077119 0.425156 O\n0.350938 0.422881 0.925156 O\n0.850938 0.577119 0.074844 O\n0.118669 0.543766 0.989409 O\n0.618669 0.456234 0.010591 O\n0.618669 0.043766 0.510591 O\n0.118669 0.956234 0.489409 O\n0.426565 0.604304 0.941094 O\n0.926565 0.395696 0.058906 O\n0.926565 0.104304 0.558906 O\n0.426565 0.895696 0.441094 O\n0.388747 0.924642 0.574433 O\n0.888747 0.075358 0.425567 O\n0.888747 0.424642 0.925567 O\n0.388747 0.575358 0.074433 O\n0.617259 0.508370 0.838555 O\n0.117259 0.491630 0.161445 O\n0.117259 0.008370 0.661445 O\n0.617259 0.991630 0.338555 O\n0.806503 0.652516 0.812372 O\n0.306503 0.347484 0.187628 O\n0.306503 0.152516 0.687628 O\n0.806503 0.847484 0.312372 O\n0.429644 0.655299 0.813317 O\n0.929644 0.344701 0.186683 O\n0.929644 0.155299 0.686683 O\n0.429644 0.844701 0.313317 O\n0.618385 0.747747 0.919099 O\n0.118385 0.252253 0.080901 O\n0.118385 0.247747 0.580901 O\n0.618385 0.752253 0.419099 O\n0.369267 0.684487 0.682025 O\n0.869267 0.315513 0.317975 O\n0.869267 0.184487 0.817975 O\n0.369267 0.815513 0.182025 O\n0.622262 0.794806 0.734509 O\n0.122262 0.205194 0.265491 O\n0.122262 0.294806 0.765491 O\n0.622262 0.705194 0.234509 O\n0.381713 0.839586 0.832062 O\n0.881713 0.160414 0.167938 O\n0.881713 0.339586 0.667938 O\n0.381713 0.660414 0.332062 O\n0.122059 0.725333 0.780321 O\n0.622059 0.274667 0.219679 O\n0.622059 0.225333 0.719679 O\n0.122059 0.774667 0.280321 O\n0.302904 0.867924 0.703639 O\n0.802904 0.132076 0.296361 O\n0.802904 0.367924 0.796361 O\n0.302904 0.632076 0.203639 O\n0.875069 0.679001 0.683399 O\n0.375069 0.320999 0.316601 O\n0.375069 0.179001 0.816601 O\n0.875069 0.820999 0.183399 O\n0.865277 0.835080 0.833151 O\n0.365277 0.164920 0.166849 O\n0.365277 0.335080 0.666849 O\n0.865277 0.664920 0.333151 O\n0.933944 0.863415 0.701134 O\n0.433944 0.136585 0.298866 O\n0.433944 0.363415 0.798866 O\n0.933944 0.636585 0.201134 O\n0.120300 0.721337 0.578391 O\n0.620300 0.278663 0.421609 O\n0.620300 0.221337 0.921609 O\n0.120300 0.778663 0.078391 O\n",
"nsites": 140,
"nelements": 3,
"elements": [
"Rb",
"Te",
"O"
],
"chemical_system": "O-Rb-Te",
"density": 5.127154942133546,
"density_atomic": 0.06244307550231975,
"volume": 2242.0420338648923,
"volume_molar": 9.644209084122192,
"formula_full": "Rb16 Te32 O92",
"formula_reduced": "Rb4Te8O23",
"formula_anonymous": "A4B8C23",
"energy": -800.9802176600001,
"energy_per_atom": -5.721287269000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -737.77621766,
"band_gap": 1.2387,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1612655,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.082000Z",
"spacegroup": 33
},
{
"id": "mp-1113575",
"created_at": "2022-09-04T14:47:38.794034Z",
"structure_string": "Cs2 Ag1 Au1 Br6\n1.0\n0.000000 5.489549 5.489549\n5.489549 0.000000 5.489549\n5.489549 5.489549 0.000000\nCs Ag Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Au\n0.752924 0.247076 0.247076 Br\n0.247076 0.247076 0.752924 Br\n0.247076 0.752924 0.752924 Br\n0.247076 0.752924 0.247076 Br\n0.752924 0.247076 0.752924 Br\n0.752924 0.752924 0.247076 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Ag",
"Au",
"Br"
],
"chemical_system": "Ag-Au-Br-Cs",
"density": 5.270201492282821,
"density_atomic": 0.030224561334514465,
"volume": 330.8567455892455,
"volume_molar": 19.924658933339455,
"formula_full": "Cs2 Ag1 Au1 Br6",
"formula_reduced": "Cs2AgAuBr6",
"formula_anonymous": "ABC2D6",
"energy": -29.786468140000004,
"energy_per_atom": -2.978646814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.58246814,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004873,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.596000Z",
"spacegroup": 225
},
{
"id": "mp-556847",
"created_at": "2022-09-04T14:47:39.324323Z",
"structure_string": "Rb2 V2 I4 O16\n1.0\n5.356960 0.000000 0.000000\n-0.186822 8.187429 0.000000\n-0.203731 -3.334222 9.537901\nRb V I O\n2 2 4 16\ndirect\n0.258796 0.808827 0.085640 Rb\n0.741204 0.191173 0.914360 Rb\n0.766908 0.635869 0.305010 V\n0.233092 0.364131 0.694990 V\n0.669201 0.147643 0.441480 I\n0.740651 0.629061 0.766839 I\n0.259349 0.370939 0.233161 I\n0.330799 0.852357 0.558520 I\n0.335180 0.739066 0.688303 O\n0.366377 0.032967 0.389466 O\n0.068238 0.344467 0.547855 O\n0.218658 0.172971 0.087885 O\n0.517588 0.468980 0.160919 O\n0.437788 0.670568 0.399935 O\n0.004281 0.491410 0.174213 O\n0.633623 0.967033 0.610534 O\n0.781342 0.827029 0.912115 O\n0.562212 0.329432 0.600065 O\n0.802021 0.819587 0.269434 O\n0.482412 0.531020 0.839081 O\n0.995719 0.508590 0.825787 O\n0.931762 0.655533 0.452145 O\n0.664820 0.260934 0.311697 O\n0.197979 0.180413 0.730566 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Rb",
"V",
"I",
"O"
],
"chemical_system": "I-O-Rb-V",
"density": 4.114044687168517,
"density_atomic": 0.057371008071780166,
"volume": 418.32975934416595,
"volume_molar": 10.496836228614551,
"formula_full": "Rb2 V2 I4 O16",
"formula_reduced": "RbV(IO4)2",
"formula_anonymous": "ABC2D8",
"energy": -140.85327887,
"energy_per_atom": -5.868886619583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.46127887,
"band_gap": 2.7622,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012283,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.019000Z",
"spacegroup": 2
},
{
"id": "mp-1016165",
"created_at": "2022-09-04T14:47:38.540216Z",
"structure_string": "Li2 Mn16 O32\n1.0\n5.901035 0.000000 0.000000\n0.000000 9.878917 0.000000\n0.000000 9.773906 9.981636\nLi Mn O\n2 16 32\ndirect\n0.374988 0.089393 0.421843 Li\n0.625012 0.089393 0.921843 Li\n0.625887 0.485102 0.346642 Mn\n0.124377 0.485958 0.345671 Mn\n0.625503 0.821162 0.830731 Mn\n0.124329 0.822858 0.830054 Mn\n0.123666 0.187589 0.160979 Mn\n0.626441 0.187925 0.161056 Mn\n0.125335 0.521671 0.646143 Mn\n0.625393 0.524307 0.643773 Mn\n0.875623 0.485958 0.845671 Mn\n0.374113 0.485102 0.846642 Mn\n0.875671 0.822858 0.330054 Mn\n0.374497 0.821162 0.330731 Mn\n0.876334 0.187589 0.660979 Mn\n0.373559 0.187925 0.661056 Mn\n0.874665 0.521671 0.146143 Mn\n0.374607 0.524307 0.143773 Mn\n0.874771 0.386352 0.657050 O\n0.375785 0.386334 0.657234 O\n0.875084 0.289967 0.038878 O\n0.375149 0.290310 0.039315 O\n0.874671 0.718090 0.953296 O\n0.375246 0.719032 0.952684 O\n0.875453 0.622441 0.335825 O\n0.374857 0.621890 0.335531 O\n0.125229 0.386352 0.157050 O\n0.624215 0.386334 0.157234 O\n0.124916 0.289967 0.538878 O\n0.624851 0.290310 0.539315 O\n0.624754 0.719032 0.452684 O\n0.125329 0.718090 0.453296 O\n0.625143 0.621890 0.835531 O\n0.124547 0.622441 0.835825 O\n0.625594 0.355862 0.838951 O\n0.124936 0.363127 0.837665 O\n0.126276 0.954871 0.201233 O\n0.624005 0.956208 0.199420 O\n0.125389 0.644461 0.152733 O\n0.624451 0.646265 0.152155 O\n0.625004 0.060484 0.792834 O\n0.125190 0.062492 0.788478 O\n0.875064 0.363127 0.337665 O\n0.374406 0.355862 0.338951 O\n0.873724 0.954871 0.701233 O\n0.375995 0.956208 0.699420 O\n0.874611 0.644461 0.652733 O\n0.375549 0.646265 0.652155 O\n0.874810 0.062492 0.288478 O\n0.374996 0.060484 0.292834 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.009095949696769,
"density_atomic": 0.08592721752151132,
"volume": 581.8878050773939,
"volume_molar": 7.008420537407018,
"formula_full": "Li2 Mn16 O32",
"formula_reduced": "LiMn8O16",
"formula_anonymous": "AB8C16",
"energy": -402.13576576,
"energy_per_atom": -8.0427153152,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.46376576,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.164000Z",
"spacegroup": 7
},
{
"id": "mp-1179416",
"created_at": "2022-09-04T14:47:38.540844Z",
"structure_string": "Sr2 H32 O20\n1.0\n6.202235 0.000000 0.000000\n0.029171 6.334649 0.000000\n0.903557 0.218410 11.554690\nSr H O\n2 32 20\ndirect\n0.037148 0.972341 0.502916 Sr\n0.984938 0.034361 0.002526 Sr\n0.974700 0.676498 0.288985 H\n0.789684 0.592175 0.389858 H\n0.093287 0.418579 0.377307 H\n0.334190 0.360670 0.398308 H\n0.336865 0.819183 0.289287 H\n0.444579 0.697727 0.392453 H\n0.609223 0.018509 0.357737 H\n0.658220 0.254780 0.394495 H\n0.018903 0.656263 0.826966 H\n0.248524 0.667980 0.879432 H\n0.813018 0.317768 0.801846 H\n0.693999 0.430657 0.907173 H\n0.589867 0.775997 0.888799 H\n0.702452 0.908828 0.781493 H\n0.433424 0.091593 0.862157 H\n0.360595 0.328954 0.890967 H\n0.208843 0.244318 0.722965 H\n0.305421 0.356857 0.607780 H\n0.755688 0.581007 0.605905 H\n0.991337 0.522787 0.639706 H\n0.641485 0.246510 0.602395 H\n0.567815 0.009134 0.625750 H\n0.280156 0.807391 0.704655 H\n0.420615 0.690705 0.600519 H\n0.806566 0.229046 0.229777 H\n0.935097 0.418905 0.160757 H\n0.237657 0.606411 0.079241 H\n0.899661 0.706088 0.132626 H\n0.262240 0.189762 0.225910 H\n0.367282 0.290521 0.110977 H\n0.553080 0.737651 0.095561 H\n0.531412 0.976697 0.132557 H\n0.550525 0.482760 0.432301 O\n0.444340 0.552697 0.931147 O\n0.533686 0.477113 0.561661 O\n0.396490 0.543321 0.058292 O\n0.940997 0.650863 0.374885 O\n0.194039 0.294579 0.376385 O\n0.380887 0.840511 0.367229 O\n0.729450 0.120349 0.363595 O\n0.132009 0.756693 0.843377 O\n0.835889 0.364561 0.879787 O\n0.660402 0.914577 0.864578 O\n0.305010 0.186906 0.866590 O\n0.168576 0.287666 0.644548 O\n0.889443 0.643715 0.636399 O\n0.695933 0.103762 0.628474 O\n0.352132 0.832324 0.625873 O\n0.845338 0.292791 0.151225 O\n0.053582 0.698560 0.145513 O\n0.314584 0.151972 0.145683 O\n0.640401 0.863114 0.114919 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Sr",
"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 1.929424264556547,
"density_atomic": 0.11895006624499095,
"volume": 453.9720044273113,
"volume_molar": 5.062746873630763,
"formula_full": "Sr2 H32 O20",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -284.77274076000003,
"energy_per_atom": -5.273569273333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.03274076,
"band_gap": 3.611,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004191,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.293000Z",
"spacegroup": 1
},
{
"id": "mp-556804",
"created_at": "2022-09-04T14:47:38.543604Z",
"structure_string": "Pr2 Al6 B8 O24\n1.0\n4.722824 3.673633 0.000000\n-4.722824 3.673633 0.000000\n0.000000 2.667167 10.950385\nPr Al B O\n2 6 8 24\ndirect\n0.037651 0.962349 0.250000 Pr\n0.962349 0.037651 0.750000 Pr\n0.195459 0.693998 0.528449 Al\n0.589255 0.410745 0.250000 Al\n0.804541 0.306002 0.471551 Al\n0.410745 0.589255 0.750000 Al\n0.306002 0.804541 0.971551 Al\n0.693998 0.195459 0.028449 Al\n0.122597 0.491731 0.222088 B\n0.719099 0.777196 0.505929 B\n0.508269 0.877403 0.277912 B\n0.280901 0.222804 0.494071 B\n0.491731 0.122597 0.722088 B\n0.777196 0.719099 0.005929 B\n0.877403 0.508269 0.777912 B\n0.222804 0.280901 0.994071 B\n0.354842 0.271175 0.742864 O\n0.996726 0.194953 0.060418 O\n0.694215 0.182451 0.636811 O\n0.897567 0.422536 0.294632 O\n0.492837 0.696623 0.574616 O\n0.003274 0.805047 0.939582 O\n0.728825 0.645158 0.757136 O\n0.182451 0.694215 0.136811 O\n0.805047 0.003274 0.439582 O\n0.422536 0.897567 0.794632 O\n0.507163 0.303377 0.425384 O\n0.645158 0.728825 0.257136 O\n0.305785 0.817549 0.363189 O\n0.869852 0.631850 0.495655 O\n0.577464 0.102433 0.205368 O\n0.303377 0.507163 0.925384 O\n0.368150 0.130148 0.004345 O\n0.271175 0.354842 0.242864 O\n0.130148 0.368150 0.504345 O\n0.696623 0.492837 0.074616 O\n0.102433 0.577464 0.705368 O\n0.194953 0.996726 0.560418 O\n0.817549 0.305785 0.863189 O\n0.631850 0.869852 0.995655 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Pr",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-O-Pr",
"density": 3.995057295456916,
"density_atomic": 0.10526962548847155,
"volume": 379.9766534210815,
"volume_molar": 5.720682231038721,
"formula_full": "Pr2 Al6 B8 O24",
"formula_reduced": "PrAl3(BO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -333.46298699,
"energy_per_atom": -8.33657467475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.97498699,
"band_gap": 5.076200000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.319000Z",
"spacegroup": 15
},
{
"id": "mp-1096278",
"created_at": "2022-09-04T14:47:38.543073Z",
"structure_string": "Na1 Li1 Tl2\n1.0\n-6.181795 6.839335 9.206058\n6.181795 -6.839335 9.206058\n6.181795 6.839335 -9.206058\nNa Li Tl\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Li\n0.000000 0.237326 0.237326 Tl\n0.000000 0.762674 0.762674 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Li",
"Tl"
],
"chemical_system": "Li-Na-Tl",
"density": 0.46789882436294616,
"density_atomic": 0.0025691994345445864,
"volume": 1556.9052157716342,
"volume_molar": 234.39755898387384,
"formula_full": "Na1 Li1 Tl2",
"formula_reduced": "NaLiTl2",
"formula_anonymous": "ABC2",
"energy": -4.25579217,
"energy_per_atom": -1.0639480425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.25579217,
"band_gap": 0.0472999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.139000Z",
"spacegroup": 71
},
{
"id": "mp-15266",
"created_at": "2022-09-04T14:47:38.546650Z",
"structure_string": "K8 Mn8 Be12 F48\n1.0\n10.312697 0.000000 0.000000\n0.000000 10.312697 0.000000\n0.000000 0.000000 10.312697\nK Mn Be F\n8 8 12 48\ndirect\n0.191552 0.308448 0.691552 K\n0.691552 0.191552 0.308448 K\n0.308448 0.691552 0.191552 K\n0.808448 0.808448 0.808448 K\n0.449004 0.949004 0.550996 K\n0.550996 0.449004 0.949004 K\n0.949004 0.550996 0.449004 K\n0.050996 0.050996 0.050996 K\n0.331101 0.331101 0.331101 Mn\n0.168899 0.668899 0.831101 Mn\n0.831101 0.168899 0.668899 Mn\n0.668899 0.831101 0.168899 Mn\n0.592794 0.592794 0.592794 Mn\n0.907206 0.407206 0.092794 Mn\n0.092794 0.907206 0.407206 Mn\n0.407206 0.092794 0.907206 Mn\n0.279015 0.625036 0.514185 Be\n0.220985 0.374964 0.014185 Be\n0.720985 0.125036 0.985815 Be\n0.779015 0.874964 0.485815 Be\n0.125036 0.985815 0.720985 Be\n0.485815 0.779015 0.874964 Be\n0.985815 0.720985 0.125036 Be\n0.374964 0.014185 0.220985 Be\n0.014185 0.220985 0.374964 Be\n0.874964 0.485815 0.779015 Be\n0.625036 0.514185 0.279015 Be\n0.514185 0.279015 0.625036 Be\n0.455728 0.182827 0.726593 F\n0.728943 0.007531 0.080099 F\n0.771057 0.992469 0.580099 F\n0.007531 0.080099 0.728943 F\n0.263391 0.415719 0.153141 F\n0.236609 0.584281 0.653141 F\n0.653141 0.236609 0.584281 F\n0.584281 0.653141 0.236609 F\n0.915719 0.346859 0.736609 F\n0.153141 0.263391 0.415719 F\n0.415719 0.153141 0.263391 F\n0.846859 0.763391 0.084281 F\n0.346859 0.736609 0.915719 F\n0.084281 0.846859 0.763391 F\n0.736609 0.915719 0.346859 F\n0.763391 0.084281 0.846859 F\n0.182827 0.726593 0.455728 F\n0.228943 0.492469 0.919901 F\n0.726593 0.455728 0.182827 F\n0.773407 0.544272 0.682827 F\n0.955728 0.317173 0.273407 F\n0.273407 0.955728 0.317173 F\n0.044272 0.817173 0.226593 F\n0.544272 0.682827 0.773407 F\n0.226593 0.044272 0.817173 F\n0.682827 0.773407 0.544272 F\n0.817173 0.226593 0.044272 F\n0.317173 0.273407 0.955728 F\n0.420166 0.680794 0.515883 F\n0.515883 0.420166 0.680794 F\n0.680794 0.515883 0.420166 F\n0.819206 0.484117 0.920166 F\n0.015883 0.079834 0.319206 F\n0.319206 0.015883 0.079834 F\n0.984117 0.579834 0.180794 F\n0.484117 0.920166 0.819206 F\n0.180794 0.984117 0.579834 F\n0.920166 0.819206 0.484117 F\n0.579834 0.180794 0.984117 F\n0.079834 0.319206 0.015883 F\n0.271057 0.507531 0.419901 F\n0.419901 0.271057 0.507531 F\n0.507531 0.419901 0.271057 F\n0.992469 0.580099 0.771057 F\n0.919901 0.228943 0.492469 F\n0.580099 0.771057 0.992469 F\n0.080099 0.728943 0.007531 F\n0.492469 0.919901 0.228943 F\n",
"nsites": 76,
"nelements": 4,
"elements": [
"K",
"Mn",
"Be",
"F"
],
"chemical_system": "Be-F-K-Mn",
"density": 2.6833933360018256,
"density_atomic": 0.0692941894071991,
"volume": 1096.7730577436298,
"volume_molar": 8.69068649408914,
"formula_full": "K8 Mn8 Be12 F48",
"formula_reduced": "K2Mn2Be3F12",
"formula_anonymous": "A2B2C3D12",
"energy": -458.32162253,
"energy_per_atom": -6.030547664868421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -422.8016225299999,
"band_gap": 4.5317,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9987942,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.906000Z",
"spacegroup": 198
},
{
"id": "mp-757321",
"created_at": "2022-09-04T14:47:29.958510Z",
"structure_string": "Li12 V8 P12 O48\n1.0\n8.791021 0.000000 0.000000\n0.000000 8.561038 0.000000\n0.000000 8.426700 12.072622\nLi V P O\n12 8 12 48\ndirect\n0.913022 0.388848 0.690570 Li\n0.487895 0.719493 0.346413 Li\n0.220404 0.001901 0.177967 Li\n0.720404 0.998099 0.322033 Li\n0.413022 0.611152 0.809430 Li\n0.987895 0.280507 0.153587 Li\n0.012105 0.719493 0.846413 Li\n0.586978 0.388848 0.190570 Li\n0.279596 0.001901 0.677967 Li\n0.779596 0.998099 0.822033 Li\n0.512105 0.280507 0.653587 Li\n0.086978 0.611152 0.309430 Li\n0.971969 0.350181 0.894772 V\n0.471969 0.649819 0.605228 V\n0.034166 0.864343 0.391382 V\n0.534166 0.135657 0.108618 V\n0.465834 0.864343 0.891382 V\n0.965834 0.135657 0.608618 V\n0.528031 0.350181 0.394772 V\n0.028031 0.649819 0.105228 V\n0.751198 0.548263 0.490749 P\n0.617424 0.265483 0.848129 P\n0.889348 0.967496 0.146906 P\n0.117424 0.734517 0.651871 P\n0.389348 0.032504 0.353094 P\n0.251198 0.451737 0.009251 P\n0.748802 0.548263 0.990749 P\n0.610652 0.967496 0.646906 P\n0.882576 0.265483 0.348129 P\n0.110652 0.032504 0.853094 P\n0.382576 0.734517 0.151871 P\n0.248802 0.451737 0.509251 P\n0.127987 0.606532 0.444908 O\n0.110081 0.155017 0.897818 O\n0.333692 0.455686 0.600183 O\n0.421686 0.869251 0.189034 O\n0.639548 0.515412 0.582155 O\n0.793923 0.291450 0.830964 O\n0.579303 0.167674 0.970200 O\n0.006163 0.882486 0.245454 O\n0.730922 0.984317 0.187012 O\n0.822889 0.750719 0.433587 O\n0.528977 0.454917 0.775432 O\n0.028977 0.545083 0.724568 O\n0.949702 0.174620 0.061259 O\n0.449702 0.825380 0.438741 O\n0.322889 0.249281 0.066413 O\n0.230922 0.015683 0.312988 O\n0.079303 0.832326 0.529800 O\n0.506163 0.117514 0.254546 O\n0.293923 0.708550 0.669036 O\n0.139548 0.484588 0.917845 O\n0.833692 0.544314 0.899817 O\n0.610081 0.844983 0.602182 O\n0.921686 0.130749 0.310966 O\n0.627987 0.393468 0.055092 O\n0.372013 0.606532 0.944908 O\n0.078314 0.869251 0.689034 O\n0.389919 0.155017 0.397817 O\n0.166308 0.455686 0.100183 O\n0.860452 0.515412 0.082155 O\n0.706077 0.291450 0.330964 O\n0.493837 0.882486 0.745454 O\n0.920697 0.167674 0.470200 O\n0.769078 0.984317 0.687012 O\n0.677111 0.750719 0.933587 O\n0.550298 0.174620 0.561259 O\n0.050298 0.825380 0.938741 O\n0.971023 0.454917 0.275432 O\n0.471023 0.545083 0.224568 O\n0.177111 0.249281 0.566413 O\n0.269078 0.015683 0.812988 O\n0.993837 0.117514 0.754546 O\n0.420697 0.832326 0.029800 O\n0.206077 0.708550 0.169036 O\n0.360452 0.484588 0.417845 O\n0.578314 0.130749 0.810966 O\n0.666308 0.544314 0.399817 O\n0.889919 0.844983 0.102182 O\n0.872013 0.393468 0.555092 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.979870013821963,
"density_atomic": 0.08804863789730168,
"volume": 908.588729030772,
"volume_molar": 6.839561523966009,
"formula_full": "Li12 V8 P12 O48",
"formula_reduced": "Li3V2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -616.03106341,
"energy_per_atom": -7.700388292625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -569.45506341,
"band_gap": 2.0794,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.909000Z",
"spacegroup": 14
}
]
}