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=-is_theoretical&page=48",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=46",
"results": [
{
"id": "mp-768591",
"created_at": "2022-09-04T14:46:00.144821Z",
"structure_string": "Li4 Nb3 Fe5 O16\n1.0\n3.052361 5.308859 0.000000\n-3.052361 5.308859 0.000000\n0.000000 0.083431 9.846212\nLi Nb Fe O\n4 3 5 16\ndirect\n0.671478 0.671478 0.900004 Li\n0.005261 0.005261 0.001796 Li\n0.012463 0.012463 0.491766 Li\n0.336061 0.336061 0.382783 Li\n0.827249 0.827249 0.217804 Nb\n0.663536 0.168667 0.715418 Nb\n0.168667 0.663536 0.715418 Nb\n0.824165 0.340452 0.213143 Fe\n0.654761 0.654761 0.486626 Fe\n0.340452 0.824165 0.213143 Fe\n0.170738 0.170738 0.718903 Fe\n0.323238 0.323238 0.002741 Fe\n0.830049 0.313113 0.604675 O\n0.515625 0.515625 0.327110 O\n0.670780 0.670780 0.101233 O\n0.997274 0.997274 0.308428 O\n0.989769 0.989769 0.819591 O\n0.313113 0.830049 0.604675 O\n0.966694 0.521272 0.332380 O\n0.521272 0.966694 0.332380 O\n0.160849 0.160849 0.100186 O\n0.839118 0.839118 0.604934 O\n0.490787 0.047722 0.844860 O\n0.047722 0.490787 0.844860 O\n0.346252 0.346252 0.598810 O\n0.669913 0.156447 0.097433 O\n0.486581 0.486581 0.830716 O\n0.156447 0.669913 0.097433 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Nb-O",
"density": 4.37995255813318,
"density_atomic": 0.08774487638018581,
"volume": 319.10695136978785,
"volume_molar": 6.863239209440491,
"formula_full": "Li4 Nb3 Fe5 O16",
"formula_reduced": "Li4Nb3Fe5O16",
"formula_anonymous": "A3B4C5D16",
"energy": -223.16131094,
"energy_per_atom": -7.970046819285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.88931094,
"band_gap": 1.1055,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.000037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.628000Z",
"spacegroup": 8
},
{
"id": "mp-685136",
"created_at": "2022-09-04T14:46:11.048976Z",
"structure_string": "Bi2 F6\n1.0\n2.061967 -3.571431 0.000000\n2.061967 3.571431 0.000000\n0.000000 0.000000 7.028043\nBi F\n2 6\ndirect\n0.666667 0.333333 0.750000 Bi\n0.333333 0.666667 0.250000 Bi\n0.000000 0.000000 0.250000 F\n0.000000 0.000000 0.750000 F\n0.333333 0.666667 0.578964 F\n0.333333 0.666667 0.921036 F\n0.666667 0.333333 0.078964 F\n0.666667 0.333333 0.421036 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Bi",
"F"
],
"chemical_system": "Bi-F",
"density": 8.533604791565429,
"density_atomic": 0.0772861381388513,
"volume": 103.51144710617189,
"volume_molar": 7.792006309308271,
"formula_full": "Bi2 F6",
"formula_reduced": "BiF3",
"formula_anonymous": "AB3",
"energy": -40.90706803,
"energy_per_atom": -5.11338350375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.13506803,
"band_gap": 5.074400000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.816000Z",
"spacegroup": 194
},
{
"id": "mp-686253",
"created_at": "2022-09-04T14:46:00.044077Z",
"structure_string": "K16 Yb8 Ti8 P24 O96\n1.0\n10.316284 0.000000 0.000000\n-0.033300 10.391402 0.000000\n-0.007501 -0.014802 20.689168\nYb K Ti P O\n8 16 8 24 96\ndirect\n0.902152 0.396764 0.699402 Yb\n0.904588 0.393782 0.201474 Yb\n0.827781 0.160206 0.413126 Yb\n0.591600 0.607788 0.949079 Yb\n0.333132 0.327043 0.081119 Yb\n0.334702 0.330142 0.584578 Yb\n0.166566 0.672744 0.831706 Yb\n0.167616 0.668905 0.330525 Yb\n0.955446 0.542918 0.523688 K\n0.951561 0.546466 0.023971 K\n0.819613 0.813118 0.841924 K\n0.824464 0.819178 0.340773 K\n0.681801 0.184949 0.590441 K\n0.680207 0.187400 0.091176 K\n0.547172 0.453501 0.773574 K\n0.547399 0.451750 0.272529 K\n0.452856 0.952750 0.976337 K\n0.454227 0.956810 0.476347 K\n0.315701 0.674891 0.660123 K\n0.317088 0.675509 0.160098 K\n0.177186 0.322434 0.409934 K\n0.183724 0.325187 0.909756 K\n0.047046 0.047716 0.726868 K\n0.046023 0.047964 0.227353 K\n0.835466 0.166070 0.916539 Ti\n0.665075 0.834634 0.667235 Ti\n0.663754 0.833863 0.166345 Ti\n0.604689 0.608814 0.447373 Ti\n0.393970 0.103027 0.803391 Ti\n0.396424 0.104886 0.303628 Ti\n0.108994 0.895842 0.553190 Ti\n0.105724 0.896922 0.053458 Ti\n0.979121 0.721144 0.680353 P\n0.978299 0.721291 0.180702 P\n0.869101 0.474344 0.858562 P\n0.864568 0.491736 0.358898 P\n0.788889 0.867049 0.512186 P\n0.795046 0.882597 0.010870 P\n0.704626 0.117067 0.760909 P\n0.700841 0.112123 0.255138 P\n0.626035 0.529092 0.603409 P\n0.629908 0.525083 0.108372 P\n0.521762 0.278558 0.930568 P\n0.512731 0.294361 0.434506 P\n0.487505 0.797426 0.806257 P\n0.492949 0.793650 0.310832 P\n0.378789 0.008467 0.647126 P\n0.378671 0.008056 0.147908 P\n0.280611 0.636382 0.996641 P\n0.291142 0.631155 0.493159 P\n0.217754 0.363982 0.746982 P\n0.218877 0.362885 0.246095 P\n0.131943 0.987710 0.396127 P\n0.121125 0.991567 0.897126 P\n0.018401 0.201159 0.559750 P\n0.011915 0.203190 0.056669 P\n0.999482 0.545182 0.868101 O\n0.980345 0.581739 0.369249 O\n0.986180 0.583086 0.655802 O\n0.984545 0.582956 0.156482 O\n0.958622 0.270200 0.617780 O\n0.946385 0.278487 0.110551 O\n0.936095 0.831036 0.512459 O\n0.941536 0.843503 0.012503 O\n0.926246 0.225701 0.503279 O\n0.919296 0.215380 0.996159 O\n0.887046 0.328747 0.879046 O\n0.900473 0.355291 0.378613 O\n0.835013 0.764574 0.690767 O\n0.834156 0.765568 0.190134 O\n0.819300 0.483800 0.789423 O\n0.813017 0.497150 0.289823 O\n0.779666 0.222737 0.726037 O\n0.776473 0.221306 0.223718 O\n0.780359 0.008204 0.969990 O\n0.760875 0.986576 0.472358 O\n0.774618 0.541663 0.904577 O\n0.754496 0.545513 0.405386 O\n0.758851 0.093549 0.830540 O\n0.752407 0.073308 0.321006 O\n0.738177 0.888209 0.582706 O\n0.740851 0.904067 0.080658 O\n0.737958 0.461469 0.636829 O\n0.725637 0.458797 0.153504 O\n0.719355 0.991803 0.719127 O\n0.711066 0.993566 0.208414 O\n0.719385 0.778388 0.975935 O\n0.710082 0.755005 0.479791 O\n0.654429 0.529569 0.528844 O\n0.677732 0.517517 0.038771 O\n0.666181 0.234275 0.939810 O\n0.647081 0.246253 0.452934 O\n0.611475 0.670000 0.129601 O\n0.609643 0.670311 0.628416 O\n0.579960 0.783779 0.745954 O\n0.588024 0.780217 0.251848 O\n0.558168 0.156175 0.762531 O\n0.554897 0.153341 0.259234 O\n0.553810 0.722813 0.860171 O\n0.555382 0.714108 0.367470 O\n0.515754 0.416880 0.905889 O\n0.517350 0.441651 0.416237 O\n0.500447 0.453610 0.118312 O\n0.502023 0.454083 0.617050 O\n0.495859 0.912250 0.141604 O\n0.498128 0.915988 0.640450 O\n0.478300 0.941509 0.827879 O\n0.485137 0.937595 0.332493 O\n0.457500 0.185944 0.879671 O\n0.458668 0.214296 0.375730 O\n0.418421 0.691544 0.000449 O\n0.438654 0.670480 0.489171 O\n0.447234 0.257338 0.993349 O\n0.417611 0.269685 0.489857 O\n0.416160 0.138973 0.121669 O\n0.416819 0.139810 0.620928 O\n0.353720 0.746425 0.787702 O\n0.361199 0.741134 0.291926 O\n0.334043 0.015517 0.719279 O\n0.335061 0.014561 0.220500 O\n0.311287 0.255744 0.773318 O\n0.310361 0.252675 0.272453 O\n0.269339 0.520288 0.540241 O\n0.262686 0.518857 0.040624 O\n0.266816 0.946498 0.106627 O\n0.267034 0.946231 0.606091 O\n0.256382 0.402376 0.678423 O\n0.256660 0.398636 0.177351 O\n0.243739 0.600840 0.927442 O\n0.242098 0.597425 0.426130 O\n0.232228 0.053958 0.856025 O\n0.251899 0.044030 0.357828 O\n0.236344 0.480936 0.791629 O\n0.239208 0.478334 0.290865 O\n0.213394 0.748348 0.522406 O\n0.186859 0.744076 0.023389 O\n0.165374 0.984803 0.969451 O\n0.168588 0.980922 0.469755 O\n0.153405 0.249261 0.543011 O\n0.145249 0.253285 0.037615 O\n0.084186 0.859773 0.871368 O\n0.096953 0.854292 0.371873 O\n0.054344 0.743610 0.742869 O\n0.053771 0.743369 0.243097 O\n0.079300 0.310552 0.749317 O\n0.080659 0.309433 0.249567 O\n0.043761 0.811543 0.628194 O\n0.042152 0.813877 0.129624 O\n0.024879 0.053231 0.577473 O\n0.021119 0.058856 0.078192 O\n0.001097 0.083580 0.890565 O\n0.021611 0.082123 0.384513 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Yb",
"K",
"Ti",
"P",
"O"
],
"chemical_system": "K-O-P-Ti-Yb",
"density": 3.4980387959854613,
"density_atomic": 0.0685335338273059,
"volume": 2217.8923442502896,
"volume_molar": 8.787144662895802,
"formula_full": "K16 Yb8 Ti8 P24 O96",
"formula_reduced": "K2YbTi(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -1143.4160621,
"energy_per_atom": -7.522474092763159,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1077.4640621,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0038293,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.536000Z",
"spacegroup": 1
},
{
"id": "mp-779369",
"created_at": "2022-09-04T14:46:00.074837Z",
"structure_string": "Fe10 O4 F16\n1.0\n4.768956 0.000000 0.000000\n0.000000 8.055294 0.000000\n0.000000 4.803249 9.615680\nFe O F\n10 4 16\ndirect\n0.478869 0.803272 0.787216 Fe\n0.526732 0.376344 0.406435 Fe\n0.500000 0.000000 0.000000 Fe\n0.473268 0.623656 0.593565 Fe\n0.521131 0.196728 0.212784 Fe\n0.973268 0.376344 0.906435 Fe\n0.026732 0.623656 0.093565 Fe\n0.021131 0.803272 0.287216 Fe\n0.000000 0.000000 0.500000 Fe\n0.978869 0.196728 0.712784 Fe\n0.209631 0.822115 0.108192 O\n0.290369 0.822115 0.608192 O\n0.709631 0.177885 0.391808 O\n0.790369 0.177885 0.891808 O\n0.196561 0.420194 0.728545 F\n0.192641 0.021535 0.316857 F\n0.193443 0.605466 0.923444 F\n0.194167 0.221142 0.525562 F\n0.307359 0.021535 0.816857 F\n0.305833 0.221142 0.025562 F\n0.306557 0.605466 0.423444 F\n0.303439 0.420194 0.228545 F\n0.694167 0.778858 0.974438 F\n0.692641 0.978465 0.183143 F\n0.693443 0.394534 0.576556 F\n0.696561 0.579806 0.771455 F\n0.806557 0.394534 0.076556 F\n0.803439 0.579806 0.271455 F\n0.807359 0.978465 0.683143 F\n0.805833 0.778858 0.474438 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.164599742624887,
"density_atomic": 0.08121505474312014,
"volume": 369.38964204221446,
"volume_molar": 7.415054732214099,
"formula_full": "Fe10 O4 F16",
"formula_reduced": "Fe5(OF4)2",
"formula_anonymous": "A2B5C8",
"energy": -204.00021818,
"energy_per_atom": -6.800007272666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.30021818,
"band_gap": 1.7760999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 44.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.995000Z",
"spacegroup": 14
},
{
"id": "mp-1185754",
"created_at": "2022-09-04T14:46:00.086527Z",
"structure_string": "Mg4 Ag2\n1.0\n2.434323 -5.071523 0.000000\n2.434323 5.071523 0.000000\n0.000000 0.000000 4.836937\nMg Ag\n4 2\ndirect\n0.573047 0.881921 0.250000 Mg\n0.118079 0.426953 0.750000 Mg\n0.881921 0.573047 0.250000 Mg\n0.426953 0.118079 0.750000 Mg\n0.778938 0.778938 0.750000 Ag\n0.221062 0.221062 0.250000 Ag\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ag"
],
"chemical_system": "Ag-Mg",
"density": 4.351268737924871,
"density_atomic": 0.05023821752824351,
"volume": 119.43098890056856,
"volume_molar": 11.987170437753694,
"formula_full": "Mg4 Ag2",
"formula_reduced": "Mg2Ag",
"formula_anonymous": "AB2",
"energy": -13.038837020000004,
"energy_per_atom": -2.173139503333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.038837020000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0082871,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.417000Z",
"spacegroup": 63
},
{
"id": "mp-1226124",
"created_at": "2022-09-04T14:45:59.196711Z",
"structure_string": "Co1 Cu2 O3\n1.0\n-1.494253 1.494253 6.549175\n1.494253 -1.494253 6.549175\n1.494253 1.494253 -6.549175\nCo Cu O\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Co\n0.334642 0.334642 0.000000 Cu\n0.665358 0.665358 0.000000 Cu\n0.837322 0.837322 0.000000 O\n0.162678 0.162678 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-O",
"density": 6.643753541012945,
"density_atomic": 0.10257851103960318,
"volume": 58.49178292014338,
"volume_molar": 5.870762500807787,
"formula_full": "Co1 Cu2 O3",
"formula_reduced": "CoCu2O3",
"formula_anonymous": "AB2C3",
"energy": -34.78218772,
"energy_per_atom": -5.797031286666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.08318772,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9490347,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.936000Z",
"spacegroup": 139
},
{
"id": "mp-1099307",
"created_at": "2022-09-04T14:46:00.161884Z",
"structure_string": "K1 Sr1 Mg6\n1.0\n3.805571 -5.864578 0.000000\n3.805571 5.864578 0.000000\n0.000000 0.000000 5.540067\nK Sr Mg\n1 1 6\ndirect\n0.836209 0.163791 0.500000 K\n0.340315 0.659685 0.500000 Sr\n0.329218 0.161325 0.500000 Mg\n0.838675 0.670782 0.500000 Mg\n0.179028 0.322737 0.000000 Mg\n0.677263 0.820972 0.000000 Mg\n0.648010 0.351990 0.000000 Mg\n0.151287 0.848713 0.000000 Mg\n",
"nsites": 8,
"nelements": 3,
"elements": [
"K",
"Sr",
"Mg"
],
"chemical_system": "K-Mg-Sr",
"density": 1.830168037753332,
"density_atomic": 0.03235104982599375,
"volume": 247.2871836626482,
"volume_molar": 18.6149778520055,
"formula_full": "K1 Sr1 Mg6",
"formula_reduced": "KSrMg6",
"formula_anonymous": "ABC6",
"energy": -10.84444211,
"energy_per_atom": -1.35555526375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.84444211,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.070122,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.357000Z",
"spacegroup": 38
},
{
"id": "mp-766091",
"created_at": "2022-09-04T14:45:58.785799Z",
"structure_string": "Li4 La5 Ti6 Nb2 O26\n1.0\n2.784608 -16.786716 0.000000\n2.784608 16.786716 0.000000\n0.000000 0.000000 5.574451\nLi La Ti Nb O\n4 5 6 2 26\ndirect\n0.500000 0.000000 0.760356 Li\n0.000000 0.500000 0.760356 Li\n0.500000 0.000000 0.239644 Li\n0.000000 0.500000 0.239644 Li\n0.500000 0.500000 0.000000 La\n0.381807 0.618193 0.000000 La\n0.618193 0.381807 0.000000 La\n0.117858 0.882142 0.500000 La\n0.882142 0.117858 0.500000 La\n0.057979 0.942021 0.000000 Ti\n0.180920 0.819080 0.000000 Ti\n0.942021 0.057979 0.000000 Ti\n0.442566 0.557434 0.500000 Ti\n0.819080 0.180920 0.000000 Ti\n0.557434 0.442566 0.500000 Ti\n0.318551 0.681449 0.500000 Nb\n0.681449 0.318551 0.500000 Nb\n0.116554 0.883446 0.000000 O\n0.234558 0.765442 0.000000 O\n0.198296 0.321639 0.759122 O\n0.076494 0.419116 0.750851 O\n0.321639 0.198296 0.759122 O\n0.000000 0.000000 0.000000 O\n0.580884 0.923506 0.750851 O\n0.883446 0.116554 0.000000 O\n0.500000 0.500000 0.500000 O\n0.198296 0.321639 0.240878 O\n0.076494 0.419116 0.249149 O\n0.678361 0.801704 0.759122 O\n0.765442 0.234558 0.000000 O\n0.262729 0.737271 0.500000 O\n0.419116 0.076494 0.750851 O\n0.383380 0.616620 0.500000 O\n0.923506 0.580884 0.750851 O\n0.580884 0.923506 0.249149 O\n0.678361 0.801704 0.240878 O\n0.801704 0.678361 0.759122 O\n0.321639 0.198296 0.240878 O\n0.737271 0.262729 0.500000 O\n0.419116 0.076494 0.249149 O\n0.616620 0.383380 0.500000 O\n0.801704 0.678361 0.240878 O\n0.923506 0.580884 0.249149 O\n",
"nsites": 43,
"nelements": 5,
"elements": [
"Li",
"La",
"Ti",
"Nb",
"O"
],
"chemical_system": "La-Li-Nb-O-Ti",
"density": 5.134061174689993,
"density_atomic": 0.0825099925791845,
"volume": 521.1489985135204,
"volume_molar": 7.298680525538258,
"formula_full": "Li4 La5 Ti6 Nb2 O26",
"formula_reduced": "Li4La5Ti6Nb2O26",
"formula_anonymous": "A2B4C5D6E26",
"energy": -376.02439882,
"energy_per_atom": -8.744753460930232,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -358.16239882,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0951324,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.378000Z",
"spacegroup": 65
},
{
"id": "mp-743745",
"created_at": "2022-09-04T14:46:00.172407Z",
"structure_string": "Ca3 La5 Mn7 Cr1 O24\n1.0\n5.522223 0.000000 0.000000\n-0.002318 7.764075 0.000000\n-0.008135 -0.013834 11.051855\nCa La Mn Cr O\n3 5 7 1 24\ndirect\n0.468190 0.248650 0.253379 Ca\n0.466410 0.251589 0.756761 Ca\n0.033541 0.750057 0.005306 Ca\n0.975764 0.248865 0.496773 La\n0.975962 0.250729 0.995553 La\n0.525499 0.748730 0.241999 La\n0.520441 0.752008 0.752167 La\n0.024079 0.750110 0.503137 La\n0.998920 0.002481 0.751533 Mn\n0.500440 0.498913 0.000193 Mn\n0.500309 0.002116 0.000609 Mn\n0.500352 0.496196 0.499923 Mn\n0.000833 0.496543 0.247460 Mn\n0.000935 0.000447 0.247816 Mn\n0.998628 0.500706 0.752350 Mn\n0.500444 0.003012 0.499434 Cr\n0.990483 0.750627 0.286165 O\n0.985544 0.751203 0.789335 O\n0.783243 0.957794 0.113453 O\n0.777645 0.957661 0.612795 O\n0.778640 0.540939 0.110679 O\n0.773809 0.542482 0.613482 O\n0.727670 0.458380 0.362826 O\n0.725837 0.043053 0.359737 O\n0.720946 0.458398 0.861356 O\n0.725874 0.042270 0.858755 O\n0.513579 0.248569 0.038893 O\n0.515411 0.253937 0.542923 O\n0.490949 0.745781 0.460717 O\n0.483799 0.752158 0.967339 O\n0.269282 0.955165 0.636163 O\n0.270968 0.961317 0.139501 O\n0.275864 0.537585 0.135618 O\n0.267878 0.543319 0.635636 O\n0.226289 0.460558 0.387695 O\n0.225857 0.461822 0.885793 O\n0.219732 0.038970 0.387502 O\n0.223492 0.039169 0.883466 O\n0.018502 0.247906 0.211905 O\n0.017960 0.249784 0.713872 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ca",
"La",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-La-Mn-O",
"density": 5.7307330761786925,
"density_atomic": 0.08441529656295278,
"volume": 473.8477696417256,
"volume_molar": 7.133944918986316,
"formula_full": "Ca3 La5 Mn7 Cr1 O24",
"formula_reduced": "Ca3La5Mn7CrO24",
"formula_anonymous": "AB3C5D7E24",
"energy": -337.35585509000003,
"energy_per_atom": -8.43389637725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.19285509,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9952518,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.321000Z",
"spacegroup": 1
},
{
"id": "mp-755410",
"created_at": "2022-09-04T14:46:00.055092Z",
"structure_string": "Li4 Ni6 O12\n1.0\n2.508102 -4.304512 0.000000\n2.508102 4.304512 0.000000\n0.000000 0.000000 10.005637\nLi Ni O\n4 6 12\ndirect\n0.659710 0.159710 0.750000 Li\n0.840290 0.340290 0.250000 Li\n0.159710 0.659710 0.750000 Li\n0.340290 0.840290 0.250000 Li\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.665027 0.334973 0.000000 Ni\n0.165027 0.834973 0.500000 Ni\n0.834973 0.165027 0.500000 Ni\n0.334973 0.665027 0.000000 Ni\n0.171304 0.171304 0.595615 O\n0.328696 0.328696 0.095615 O\n0.671304 0.671304 0.904385 O\n0.340550 0.990689 0.899973 O\n0.828696 0.828696 0.404385 O\n0.509311 0.159450 0.399973 O\n0.840550 0.490689 0.600027 O\n0.009311 0.659450 0.100027 O\n0.659450 0.009311 0.100027 O\n0.990689 0.340550 0.899973 O\n0.159450 0.509311 0.399973 O\n0.490689 0.840550 0.600027 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.395804805476322,
"density_atomic": 0.10183072245888794,
"volume": 216.04481897771126,
"volume_molar": 5.913874137965894,
"formula_full": "Li4 Ni6 O12",
"formula_reduced": "Li2(NiO2)3",
"formula_anonymous": "A2B3C6",
"energy": -129.00663056,
"energy_per_atom": -5.8639377527272725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.51663056,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0005532,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.983000Z",
"spacegroup": 64
},
{
"id": "mp-1219866",
"created_at": "2022-09-04T14:46:00.065138Z",
"structure_string": "Rb1 In1 Te6 Mo6\n1.0\n0.000000 0.000000 -4.604310\n-5.271896 -9.122202 0.000000\n-5.269194 9.120638 0.000000\nRb In Te Mo\n1 1 6 6\ndirect\n0.750000 0.666385 0.333100 Rb\n0.250000 0.332912 0.667415 In\n0.750000 0.704629 0.679486 Te\n0.750000 0.320538 0.024569 Te\n0.750000 0.975049 0.295789 Te\n0.250000 0.293268 0.328463 Te\n0.250000 0.671365 0.964730 Te\n0.250000 0.035439 0.706660 Te\n0.750000 0.014649 0.861145 Mo\n0.750000 0.138954 0.153197 Mo\n0.750000 0.846654 0.985535 Mo\n0.250000 0.985619 0.138334 Mo\n0.250000 0.861942 0.847275 Mo\n0.250000 0.152597 0.014300 Mo\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Rb",
"In",
"Te",
"Mo"
],
"chemical_system": "In-Mo-Rb-Te",
"density": 5.78212363601686,
"density_atomic": 0.03162390627246705,
"volume": 442.7030575975657,
"volume_molar": 19.043000912392344,
"formula_full": "Rb1 In1 Te6 Mo6",
"formula_reduced": "RbIn(TeMo)6",
"formula_anonymous": "ABC6D6",
"energy": -92.06264628,
"energy_per_atom": -6.575903305714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.06264628,
"band_gap": 0.0510999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00033,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.700000Z",
"spacegroup": 174
},
{
"id": "mp-1215983",
"created_at": "2022-09-04T14:46:01.157967Z",
"structure_string": "Y1 Th1 Co10\n1.0\n3.977441 0.000000 0.000000\n0.000000 4.913511 0.000000\n0.000000 0.000000 8.525166\nY Th Co\n1 1 10\ndirect\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Th\n0.000000 0.000000 0.332359 Co\n0.000000 0.500000 0.834481 Co\n0.000000 0.500000 0.165519 Co\n0.000000 0.000000 0.667641 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.252353 0.252949 Co\n0.500000 0.747647 0.747051 Co\n0.500000 0.747647 0.252949 Co\n0.500000 0.252353 0.747051 Co\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Y",
"Th",
"Co"
],
"chemical_system": "Co-Th-Y",
"density": 9.072429457431115,
"density_atomic": 0.07202490978508619,
"volume": 166.60902506933476,
"volume_molar": 8.361191673782523,
"formula_full": "Y1 Th1 Co10",
"formula_reduced": "YThCo10",
"formula_anonymous": "ABC10",
"energy": -86.44763095,
"energy_per_atom": -7.203969245833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.44763095,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.1315658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.735000Z",
"spacegroup": 47
}
]
}