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=-decomposes_to&page=12140",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=12138",
"results": [
{
"id": "mp-1095930",
"created_at": "2022-09-04T14:44:55.762900Z",
"structure_string": "Al1 Si1 Tc2\n1.0\n-4.836472 5.225035 7.386432\n4.836472 -5.225035 7.386432\n4.836472 5.225035 -7.386432\nAl Si Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Si\n0.000000 0.263982 0.263982 Tc\n0.000000 0.736018 0.736018 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Al",
"Si",
"Tc"
],
"chemical_system": "Al-Si-Tc",
"density": 0.5583753276683325,
"density_atomic": 0.005357317854294983,
"volume": 746.6422767492103,
"volume_molar": 112.40962219876549,
"formula_full": "Al1 Si1 Tc2",
"formula_reduced": "AlSiTc2",
"formula_anonymous": "ABC2",
"energy": -18.04348214,
"energy_per_atom": -4.510870535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.11448214,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.6663746,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.888000Z",
"spacegroup": 71
},
{
"id": "mp-14634",
"created_at": "2022-09-04T14:44:55.767541Z",
"structure_string": "K4 V2 Ag2 Se8\n1.0\n0.000000 6.821629 11.782638\n3.013913 0.000000 11.782638\n3.013913 6.821629 0.000000\nK V Ag Se\n4 2 2 8\ndirect\n0.682021 0.682021 0.317979 K\n0.317979 0.317979 0.682021 K\n0.567979 0.567979 0.932021 K\n0.932021 0.932021 0.567979 K\n0.500000 0.500000 0.500000 V\n0.750000 0.750000 0.750000 V\n0.000000 0.000000 0.000000 Ag\n0.250000 0.250000 0.250000 Ag\n0.382002 0.001258 0.913377 Se\n0.248742 0.867998 0.546637 Se\n0.001258 0.382002 0.703363 Se\n0.703363 0.913377 0.001258 Se\n0.913377 0.703363 0.382002 Se\n0.546637 0.336623 0.248742 Se\n0.867998 0.248742 0.336623 Se\n0.336623 0.546637 0.867998 Se\n",
"nsites": 16,
"nelements": 4,
"elements": [
"K",
"V",
"Ag",
"Se"
],
"chemical_system": "Ag-K-Se-V",
"density": 3.7895894427577863,
"density_atomic": 0.03302392155618508,
"volume": 484.49727488537303,
"volume_molar": 18.23569241997581,
"formula_full": "K4 V2 Ag2 Se8",
"formula_reduced": "K2VAgSe4",
"formula_anonymous": "ABC2D4",
"energy": -73.70286377,
"energy_per_atom": -4.606428985625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.92686377,
"band_gap": 0.9843,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001481,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.793000Z",
"spacegroup": 70
},
{
"id": "mp-755865",
"created_at": "2022-09-04T14:44:55.771827Z",
"structure_string": "Tb4 Ni4 O12\n1.0\n5.226156 0.000000 0.000000\n0.000000 5.578493 0.000000\n0.000000 0.000000 7.491863\nTb Ni O\n4 4 12\ndirect\n0.019576 0.926167 0.250000 Tb\n0.480424 0.426167 0.250000 Tb\n0.519576 0.573833 0.750000 Tb\n0.980424 0.073833 0.750000 Tb\n0.000000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.099777 0.471410 0.750000 O\n0.193505 0.199774 0.449447 O\n0.193505 0.199774 0.050553 O\n0.306495 0.699774 0.449447 O\n0.306495 0.699774 0.050553 O\n0.400223 0.971410 0.750000 O\n0.599777 0.028590 0.250000 O\n0.693505 0.300226 0.949447 O\n0.693505 0.300226 0.550553 O\n0.806495 0.800226 0.949447 O\n0.806495 0.800226 0.550553 O\n0.900223 0.528590 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tb",
"Ni",
"O"
],
"chemical_system": "Ni-O-Tb",
"density": 8.077478032733183,
"density_atomic": 0.09156740508415849,
"volume": 218.41833326627793,
"volume_molar": 6.576729737470582,
"formula_full": "Tb4 Ni4 O12",
"formula_reduced": "TbNiO3",
"formula_anonymous": "ABC3",
"energy": -150.91528871999998,
"energy_per_atom": -7.545764435999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.50728872,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999981,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.406000Z",
"spacegroup": 62
},
{
"id": "mp-555769",
"created_at": "2022-09-04T14:44:55.772759Z",
"structure_string": "Sc4 Bi4 O12\n1.0\n2.946812 4.990429 0.000000\n-2.946812 4.990429 0.000000\n0.000000 3.288007 9.594851\nSc Bi O\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Sc\n0.250453 0.749547 0.250000 Sc\n0.500000 0.000000 0.500000 Sc\n0.749547 0.250453 0.750000 Sc\n0.953512 0.313459 0.366655 Bi\n0.313459 0.953512 0.866655 Bi\n0.046488 0.686541 0.633345 Bi\n0.686541 0.046488 0.133345 Bi\n0.117100 0.175228 0.163529 O\n0.106728 0.731403 0.081292 O\n0.687460 0.628381 0.636047 O\n0.824772 0.882900 0.336471 O\n0.371619 0.312540 0.863953 O\n0.312540 0.371619 0.363953 O\n0.731403 0.106728 0.581292 O\n0.268597 0.893272 0.418708 O\n0.882900 0.824772 0.836471 O\n0.628381 0.687460 0.136047 O\n0.893272 0.268597 0.918708 O\n0.175228 0.117100 0.663529 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sc",
"Bi",
"O"
],
"chemical_system": "Bi-O-Sc",
"density": 7.106623445574228,
"density_atomic": 0.07087147217598291,
"volume": 282.20099549135153,
"volume_molar": 8.497270587305222,
"formula_full": "Sc4 Bi4 O12",
"formula_reduced": "ScBiO3",
"formula_anonymous": "ABC3",
"energy": -155.68049577,
"energy_per_atom": -7.7840247885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.43649577,
"band_gap": 2.8008,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.710000Z",
"spacegroup": 15
},
{
"id": "mp-1223412",
"created_at": "2022-09-04T14:44:55.776380Z",
"structure_string": "La2 Ce2 Cu24\n1.0\n5.094304 0.000000 0.000000\n0.000000 8.078574 0.000000\n0.000000 0.000000 10.086361\nLa Ce Cu\n2 2 24\ndirect\n0.000000 0.759974 0.685260 La\n0.000000 0.259974 0.314740 La\n0.500000 0.239973 0.814939 Ce\n0.500000 0.739973 0.185061 Ce\n0.500000 0.353237 0.107314 Cu\n0.500000 0.853237 0.892686 Cu\n0.000000 0.647428 0.391661 Cu\n0.000000 0.147428 0.608339 Cu\n0.500000 0.682049 0.494453 Cu\n0.500000 0.182049 0.505547 Cu\n0.000000 0.317861 0.004505 Cu\n0.000000 0.817861 0.995495 Cu\n0.500000 0.938496 0.652478 Cu\n0.500000 0.438496 0.347522 Cu\n0.000000 0.063650 0.847974 Cu\n0.000000 0.563650 0.152026 Cu\n0.500000 0.598437 0.734750 Cu\n0.500000 0.098437 0.265250 Cu\n0.000000 0.399820 0.765649 Cu\n0.000000 0.899820 0.234351 Cu\n0.744679 0.064587 0.058572 Cu\n0.255321 0.564587 0.941428 Cu\n0.246177 0.934950 0.440651 Cu\n0.753823 0.434950 0.559349 Cu\n0.753823 0.934950 0.440651 Cu\n0.246177 0.434950 0.559349 Cu\n0.255321 0.064587 0.058572 Cu\n0.744679 0.564587 0.941428 Cu\n",
"nsites": 28,
"nelements": 3,
"elements": [
"La",
"Ce",
"Cu"
],
"chemical_system": "Ce-Cu-La",
"density": 8.33325994855609,
"density_atomic": 0.06745341755306493,
"volume": 415.1012804943898,
"volume_molar": 8.927851217119493,
"formula_full": "La2 Ce2 Cu24",
"formula_reduced": "LaCeCu12",
"formula_anonymous": "ABC12",
"energy": -123.4091978,
"energy_per_atom": -4.40747135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.4091978,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1897391,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.090000Z",
"spacegroup": 26
},
{
"id": "mp-1257168",
"created_at": "2022-09-04T14:44:56.039542Z",
"structure_string": "Si60 O120\n1.0\n12.084896 -0.000004 0.000422\n-6.042842 10.465575 -0.000383\n-0.000020 0.000021 29.960619\nSi O\n60 120\ndirect\n0.682957 0.374292 0.032640 Si\n0.611186 0.323246 0.365969 Si\n0.662277 0.302490 0.699306 Si\n0.287960 0.625744 0.532636 Si\n0.359769 0.676795 0.865978 Si\n0.308654 0.697506 0.199306 Si\n0.359737 0.697497 0.300696 Si\n0.308699 0.625731 0.967362 Si\n0.287939 0.676824 0.634025 Si\n0.611187 0.302508 0.800696 Si\n0.662245 0.374319 0.467356 Si\n0.682960 0.323213 0.134027 Si\n0.513735 0.413341 0.967868 Si\n0.572128 0.114950 0.301202 Si\n0.870518 0.471745 0.634534 Si\n0.457207 0.586698 0.467865 Si\n0.398795 0.885061 0.801205 Si\n0.100382 0.528283 0.134538 Si\n0.398800 0.528287 0.365466 Si\n0.100401 0.586673 0.032131 Si\n0.457206 0.885064 0.698800 Si\n0.572150 0.471749 0.865467 Si\n0.870522 0.413344 0.532127 Si\n0.513735 0.114935 0.198797 Si\n0.283122 0.395748 0.850384 Si\n0.589706 0.901931 0.183711 Si\n0.083558 0.702378 0.517042 Si\n0.687820 0.604286 0.350379 Si\n0.381228 0.098069 0.683715 Si\n0.887355 0.297634 0.017046 Si\n0.381209 0.297682 0.482950 Si\n0.887378 0.604262 0.149622 Si\n0.687833 0.098106 0.816291 Si\n0.589739 0.702372 0.982956 Si\n0.083514 0.395778 0.649618 Si\n0.283081 0.901902 0.316286 Si\n0.233998 0.335427 0.952225 Si\n0.650048 0.913137 0.285555 Si\n0.072342 0.751497 0.618895 Si\n0.736942 0.664620 0.452224 Si\n0.320882 0.086875 0.785560 Si\n0.898551 0.248530 0.118895 Si\n0.320881 0.248552 0.381107 Si\n0.898590 0.664596 0.047778 Si\n0.736953 0.086894 0.714438 Si\n0.650072 0.751491 0.881113 Si\n0.072327 0.335427 0.547772 Si\n0.233983 0.913100 0.214434 Si\n0.955489 0.120584 0.967075 Si\n0.864880 0.849459 0.300402 Si\n0.136069 0.030011 0.633745 Si\n0.015452 0.879448 0.467077 Si\n0.106063 0.150588 0.800401 Si\n0.834894 0.970039 0.133748 Si\n0.106036 0.970043 0.366257 Si\n0.834908 0.879430 0.032931 Si\n0.015466 0.150616 0.699588 Si\n0.864898 0.029989 0.866257 Si\n0.136049 0.120611 0.532931 Si\n0.955488 0.849442 0.199587 Si\n0.912879 0.000000 -0.000000 O\n0.985453 0.927434 0.333335 O\n0.058156 0.072704 0.666668 O\n0.058077 0.000024 0.500007 O\n0.985477 0.072616 0.833328 O\n0.912847 0.927400 0.166668 O\n0.324214 0.577752 0.333531 O\n0.407693 0.760984 0.666871 O\n0.224498 0.661270 0.000210 O\n0.646732 0.422272 0.833529 O\n0.563209 0.239015 0.166872 O\n0.746437 0.338771 0.500201 O\n0.563201 0.338752 0.999802 O\n0.746440 0.422240 0.666462 O\n0.646717 0.239045 0.333123 O\n0.407728 0.661277 0.499803 O\n0.224470 0.577760 0.166463 O\n0.324222 0.760983 0.833132 O\n0.109006 0.214263 0.973299 O\n0.771221 0.909317 0.306613 O\n0.076156 0.876480 0.639968 O\n0.861923 0.785782 0.473296 O\n0.199710 0.090719 0.806612 O\n0.894746 0.123556 0.139971 O\n0.199718 0.123561 0.360033 O\n0.894766 0.785772 0.026719 O\n0.861935 0.090705 0.693366 O\n0.771237 0.876473 0.860037 O\n0.076170 0.214263 0.526719 O\n0.109005 0.909293 0.193363 O\n0.918204 0.067294 0.916666 O\n0.918197 0.865452 0.249997 O\n0.120068 0.067317 0.583338 O\n0.052747 0.932761 0.416669 O\n0.052761 0.134621 0.749996 O\n0.850902 0.932747 0.083337 O\n0.885813 0.203550 0.978188 O\n0.781894 0.696813 0.311513 O\n0.288713 0.099640 0.644853 O\n0.085102 0.796466 0.478184 O\n0.189058 0.303234 0.811517 O\n0.682240 0.900353 0.144853 O\n0.188995 0.900361 0.355145 O\n0.682262 0.796437 0.021822 O\n0.085096 0.303263 0.688480 O\n0.781922 0.099654 0.855148 O\n0.288684 0.203608 0.521816 O\n0.885800 0.696785 0.188481 O\n0.632948 0.323546 0.083316 O\n0.661733 0.323771 0.416662 O\n0.661945 0.352504 0.750018 O\n0.337958 0.676493 0.583315 O\n0.309223 0.676277 0.916673 O\n0.308989 0.647495 0.250017 O\n0.358430 0.329058 0.968989 O\n0.656274 0.043803 0.302402 O\n0.941432 0.627052 0.635587 O\n0.612508 0.670983 0.468987 O\n0.314637 0.956202 0.802407 O\n0.029456 0.372978 0.135587 O\n0.314516 0.372981 0.364346 O\n0.029260 0.670829 0.030929 O\n0.612508 0.955978 0.697749 O\n0.656431 0.627053 0.864348 O\n0.941649 0.329173 0.530926 O\n0.358433 0.044008 0.197746 O\n0.755185 0.301173 0.013185 O\n0.684499 0.468670 0.346577 O\n0.516785 0.230453 0.679977 O\n0.215741 0.698861 0.513180 O\n0.286464 0.531372 0.846585 O\n0.454150 0.769534 0.179973 O\n0.286617 0.769732 0.320148 O\n0.454115 0.699038 0.986757 O\n0.215905 0.531335 0.653356 O\n0.684311 0.230284 0.820153 O\n0.516832 0.301020 0.486748 O\n0.754985 0.468704 0.153362 O\n0.777282 0.529102 0.031831 O\n0.456395 0.262904 0.365095 O\n0.722507 0.207942 0.698355 O\n0.193634 0.470928 0.531828 O\n0.514566 0.737144 0.865101 O\n0.248432 0.792049 0.198356 O\n0.514554 0.791830 0.301501 O\n0.248358 0.470941 0.968237 O\n0.193404 0.737061 0.634978 O\n0.456377 0.208178 0.801504 O\n0.722596 0.529108 0.468230 O\n0.777498 0.262974 0.134978 O\n0.222612 0.326227 0.897976 O\n0.659348 0.911231 0.231303 O\n0.074810 0.763007 0.564646 O\n0.748334 0.673817 0.397972 O\n0.311589 0.088771 0.731304 O\n0.896096 0.237011 0.064649 O\n0.311682 0.237157 0.435357 O\n0.896681 0.673890 0.102029 O\n0.748468 0.089361 0.768687 O\n0.659264 0.762880 0.935362 O\n0.074227 0.326135 0.602026 O\n0.222460 0.910641 0.268685 O\n0.564446 0.556984 0.987665 O\n0.428398 0.022158 0.320958 O\n0.963532 0.421224 0.654391 O\n0.406479 0.443056 0.487662 O\n0.542514 0.977863 0.820960 O\n0.007361 0.578807 0.154398 O\n0.542437 0.578997 0.345667 O\n0.007606 0.442952 0.012375 O\n0.406681 0.978086 0.678942 O\n0.428509 0.421032 0.845670 O\n0.963316 0.557067 0.512372 O\n0.564251 0.021909 0.178937 O\n0.564343 0.421141 0.916668 O\n0.564521 0.157717 0.249979 O\n0.827744 0.420955 0.583348 O\n0.406599 0.578898 0.416666 O\n0.406401 0.842289 0.749983 O\n0.143165 0.579077 0.083353 O\n",
"nsites": 180,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.5798092167162228,
"density_atomic": 0.04750242649226945,
"volume": 3789.2801124442185,
"volume_molar": 12.677543453448727,
"formula_full": "Si60 O120",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1503.2126388399995,
"energy_per_atom": -8.351181326888886,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1420.77263884,
"band_gap": 5.5917,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.895000Z",
"spacegroup": 178
},
{
"id": "mp-600059",
"created_at": "2022-09-04T14:44:55.781870Z",
"structure_string": "Si17 O34\n1.0\n13.219659 0.000000 0.000000\n0.000000 13.219659 0.000000\n0.000000 0.000000 5.087931\nSi O\n17 34\ndirect\n0.049439 0.215267 0.731404 Si\n0.784733 0.049439 0.268596 Si\n0.215267 0.950561 0.268596 Si\n0.950561 0.784733 0.731404 Si\n0.288245 0.831348 0.766112 Si\n0.168652 0.288245 0.233888 Si\n0.831348 0.711755 0.233888 Si\n0.711755 0.168652 0.766112 Si\n0.149203 0.650171 0.755637 Si\n0.349829 0.149203 0.244363 Si\n0.650171 0.850797 0.244363 Si\n0.850797 0.349829 0.755637 Si\n0.116318 0.517329 0.274133 Si\n0.482671 0.116318 0.725867 Si\n0.517329 0.883682 0.725867 Si\n0.883682 0.482671 0.274133 Si\n0.000000 0.000000 0.500000 Si\n0.031451 0.094618 0.688418 O\n0.905382 0.031451 0.311582 O\n0.094618 0.968549 0.311582 O\n0.968549 0.905382 0.688418 O\n0.135301 0.257621 0.531071 O\n0.742379 0.135301 0.468929 O\n0.257621 0.864699 0.468929 O\n0.864699 0.742379 0.531071 O\n0.089173 0.235397 0.029762 O\n0.764603 0.089173 0.970238 O\n0.235397 0.910827 0.970238 O\n0.910827 0.764603 0.029762 O\n0.943378 0.274135 0.678015 O\n0.725865 0.943378 0.321985 O\n0.274135 0.056622 0.321985 O\n0.056622 0.725865 0.678015 O\n0.249670 0.716501 0.821002 O\n0.283499 0.249670 0.178998 O\n0.716501 0.750330 0.178998 O\n0.750330 0.283499 0.821002 O\n0.410480 0.829849 0.795953 O\n0.170151 0.410480 0.204047 O\n0.829849 0.589520 0.204047 O\n0.589520 0.170151 0.795953 O\n0.175299 0.574143 0.512823 O\n0.425857 0.175299 0.487177 O\n0.574143 0.824701 0.487177 O\n0.824701 0.425857 0.512823 O\n0.116293 0.586434 0.012457 O\n0.413566 0.116293 0.987543 O\n0.586434 0.883707 0.987543 O\n0.883707 0.413566 0.012457 O\n0.000000 0.500000 0.370086 O\n0.500000 0.000000 0.629914 O\n",
"nsites": 51,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.9075560437000383,
"density_atomic": 0.057357268071959906,
"volume": 889.1636877826165,
"volume_molar": 10.499350757858059,
"formula_full": "Si17 O34",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -426.54855763,
"energy_per_atom": -8.363697208431372,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -403.19055763,
"band_gap": 5.7102,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.968000Z",
"spacegroup": 81
},
{
"id": "mp-1245734",
"created_at": "2022-09-04T14:44:55.783421Z",
"structure_string": "Mn2 C16 N12\n1.0\n5.087853 0.000000 0.000000\n0.000000 7.120356 0.000000\n0.000000 0.000000 10.229280\nMn C N\n2 16 12\ndirect\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.377905 0.000000 0.759159 C\n0.377905 0.500000 0.740841 C\n0.622095 0.000000 0.240841 C\n0.622095 0.500000 0.259159 C\n0.573903 0.000000 0.662141 C\n0.573903 0.500000 0.837859 C\n0.426097 0.000000 0.337859 C\n0.426097 0.500000 0.162141 C\n0.688531 0.166788 0.616157 C\n0.688531 0.333212 0.883843 C\n0.311469 0.166788 0.383843 C\n0.688531 0.666788 0.883843 C\n0.311469 0.833212 0.383843 C\n0.311469 0.666788 0.116157 C\n0.688531 0.833212 0.616157 C\n0.311469 0.333212 0.116157 C\n0.794811 0.299778 0.573828 N\n0.794811 0.200222 0.926172 N\n0.205189 0.299778 0.426172 N\n0.794811 0.799778 0.926172 N\n0.205189 0.700222 0.426172 N\n0.205189 0.799778 0.073828 N\n0.794811 0.700222 0.573828 N\n0.205189 0.200222 0.073828 N\n0.222501 0.000000 0.844171 N\n0.222501 0.500000 0.655829 N\n0.777499 0.000000 0.155829 N\n0.777499 0.500000 0.344171 N\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Mn",
"C",
"N"
],
"chemical_system": "C-Mn-N",
"density": 2.1066073715628937,
"density_atomic": 0.08095430066237629,
"volume": 370.5794473491459,
"volume_molar": 7.438938648998551,
"formula_full": "Mn2 C16 N12",
"formula_reduced": "Mn(C4N3)2",
"formula_anonymous": "AB6C8",
"energy": -258.96813871,
"energy_per_atom": -8.632271290333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.63613871000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0002882,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.568000Z",
"spacegroup": 53
},
{
"id": "mp-1247001",
"created_at": "2022-09-04T14:44:55.793091Z",
"structure_string": "Mg2 V1 Co3 S8\n1.0\n6.100521 -0.007019 3.522710\n2.031022 5.702269 3.515620\n0.002318 -0.007124 7.041389\nMg V Co S\n2 1 3 8\ndirect\n0.875613 0.873448 0.875559 Mg\n0.124388 0.126551 0.124442 Mg\n0.499997 0.999998 0.500005 V\n0.500002 0.500004 0.499995 Co\n0.499999 0.499998 0.999999 Co\n0.000001 0.499998 0.500002 Co\n0.741132 0.720439 0.740617 S\n0.259027 0.279516 0.702189 S\n0.269155 0.693017 0.268932 S\n0.702182 0.279783 0.259156 S\n0.730844 0.306983 0.731062 S\n0.297816 0.720216 0.740843 S\n0.258866 0.279556 0.259388 S\n0.740981 0.720489 0.297811 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"V",
"Co",
"S"
],
"chemical_system": "Co-Mg-S-V",
"density": 3.6101274223757573,
"density_atomic": 0.057118831488547114,
"volume": 245.10305332151512,
"volume_molar": 10.543179198628211,
"formula_full": "Mg2 V1 Co3 S8",
"formula_reduced": "Mg2VCo3S8",
"formula_anonymous": "AB2C3D8",
"energy": -80.38500278000001,
"energy_per_atom": -5.741785912857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.36100278,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9995454,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.589000Z",
"spacegroup": 166
},
{
"id": "mp-1302089",
"created_at": "2022-09-04T14:44:55.795055Z",
"structure_string": "Na4 Ni8 O12\n1.0\n0.909873 0.223111 -5.140578\n8.836904 4.159492 2.543692\n0.912545 -4.475795 2.536141\nNa Ni O\n4 8 12\ndirect\n0.080102 0.249965 0.420053 Na\n0.579608 0.750039 0.920460 Na\n0.420033 0.249947 0.080074 Na\n0.920456 0.750045 0.579612 Na\n0.993071 0.998538 0.993128 Ni\n0.506757 0.501359 0.506729 Ni\n0.334223 0.000319 0.664167 Ni\n0.835361 0.499718 0.165796 Ni\n0.165784 0.499709 0.835320 Ni\n0.664193 0.000357 0.334216 Ni\n0.250024 0.750011 0.250016 Ni\n0.750036 0.250068 0.750031 Ni\n0.418973 0.125209 0.419031 O\n0.902136 0.616810 0.902186 O\n0.081287 0.374899 0.081219 O\n0.597848 0.883203 0.597797 O\n0.019869 0.106931 0.718635 O\n0.520009 0.603475 0.218383 O\n0.718614 0.106929 0.019996 O\n0.218388 0.603430 0.519993 O\n0.480159 0.393041 0.781457 O\n0.979988 0.896448 0.281655 O\n0.781448 0.393047 0.480021 O\n0.281630 0.896502 0.980024 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 5.250407799725424,
"density_atomic": 0.10070996752631077,
"volume": 238.30808994879212,
"volume_molar": 5.979686924659864,
"formula_full": "Na4 Ni8 O12",
"formula_reduced": "NaNi2O3",
"formula_anonymous": "AB2C3",
"energy": -141.28402601,
"energy_per_atom": -5.886834417083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.71202601,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0101049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.857000Z",
"spacegroup": 12
},
{
"id": "mp-1221850",
"created_at": "2022-09-04T14:44:56.293464Z",
"structure_string": "Mn4 Co1 S5\n1.0\n14.325411 -1.787175 0.000000\n14.325411 1.787175 0.000000\n14.102451 0.000000 3.087438\nMn Co S\n4 1 5\ndirect\n0.604027 0.604027 0.604027 Mn\n0.200529 0.200529 0.200529 Mn\n0.799471 0.799471 0.799471 Mn\n0.395973 0.395973 0.395973 Mn\n0.000000 0.000000 0.000000 Co\n0.694854 0.694854 0.694854 S\n0.097225 0.097225 0.097225 S\n0.500000 0.500000 0.500000 S\n0.305146 0.305146 0.305146 S\n0.902775 0.902775 0.902775 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mn",
"Co",
"S"
],
"chemical_system": "Co-Mn-S",
"density": 4.611279738921802,
"density_atomic": 0.06325539728103187,
"volume": 158.08927664420278,
"volume_molar": 9.520358765979696,
"formula_full": "Mn4 Co1 S5",
"formula_reduced": "Mn4CoS5",
"formula_anonymous": "AB4C5",
"energy": -71.00541632,
"energy_per_atom": -7.100541632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.49041632,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.598085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.713000Z",
"spacegroup": 166
},
{
"id": "mp-651005",
"created_at": "2022-09-04T14:44:56.299085Z",
"structure_string": "In6 Bi14 Pb8 S36\n1.0\n4.034889 0.000000 0.000000\n0.000000 19.034148 0.000000\n0.000000 2.465692 21.006530\nIn Bi Pb S\n6 14 8 36\ndirect\n0.250000 0.372821 0.720095 In\n0.250000 0.552081 0.433745 In\n0.750000 0.281752 0.862993 In\n0.750000 0.447919 0.566255 In\n0.750000 0.627179 0.279905 In\n0.250000 0.718248 0.137007 In\n0.750000 0.043138 0.578817 Bi\n0.250000 0.067905 0.236321 Bi\n0.250000 0.043042 0.914080 Bi\n0.250000 0.232582 0.537720 Bi\n0.250000 0.956862 0.421183 Bi\n0.250000 0.401663 0.003532 Bi\n0.750000 0.154333 0.389073 Bi\n0.750000 0.932095 0.763679 Bi\n0.750000 0.265114 0.205425 Bi\n0.250000 0.845667 0.610927 Bi\n0.750000 0.767418 0.462280 Bi\n0.250000 0.734886 0.794575 Bi\n0.750000 0.956958 0.085920 Bi\n0.750000 0.598337 0.996468 Bi\n0.250000 0.374559 0.357917 Pb\n0.750000 0.845252 0.255903 Pb\n0.750000 0.808419 0.962951 Pb\n0.250000 0.484887 0.181152 Pb\n0.750000 0.625441 0.642083 Pb\n0.250000 0.191581 0.037049 Pb\n0.250000 0.154748 0.744097 Pb\n0.750000 0.515113 0.818848 Pb\n0.750000 0.643636 0.406449 S\n0.750000 0.009402 0.333595 S\n0.750000 0.904646 0.517673 S\n0.250000 0.828426 0.380717 S\n0.750000 0.276609 0.741710 S\n0.250000 0.878998 0.845187 S\n0.250000 0.723391 0.258290 S\n0.750000 0.121002 0.154813 S\n0.250000 0.536301 0.306931 S\n0.250000 0.190190 0.874226 S\n0.250000 0.707646 0.016746 S\n0.750000 0.614136 0.157204 S\n0.750000 0.789293 0.696284 S\n0.250000 0.943006 0.190673 S\n0.250000 0.725627 0.555620 S\n0.750000 0.292354 0.983254 S\n0.250000 0.210707 0.303716 S\n0.750000 0.463699 0.693069 S\n0.750000 0.171574 0.619283 S\n0.250000 0.536949 0.932516 S\n0.750000 0.809810 0.125774 S\n0.250000 0.544027 0.557194 S\n0.750000 0.463051 0.067484 S\n0.750000 0.391604 0.254477 S\n0.750000 0.455973 0.442806 S\n0.750000 0.695044 0.877587 S\n0.750000 0.056994 0.809327 S\n0.250000 0.304956 0.122413 S\n0.250000 0.608396 0.745523 S\n0.250000 0.356364 0.593551 S\n0.250000 0.385864 0.842796 S\n0.750000 0.079352 0.992251 S\n0.250000 0.990598 0.666405 S\n0.750000 0.274373 0.444380 S\n0.250000 0.095354 0.482327 S\n0.250000 0.920648 0.007749 S\n",
"nsites": 64,
"nelements": 4,
"elements": [
"In",
"Bi",
"Pb",
"S"
],
"chemical_system": "Bi-In-Pb-S",
"density": 6.614685967385473,
"density_atomic": 0.03966985579257532,
"volume": 1613.3156705847757,
"volume_molar": 15.180646966523923,
"formula_full": "In6 Bi14 Pb8 S36",
"formula_reduced": "In3Bi7(Pb2S9)2",
"formula_anonymous": "A3B4C7D18",
"energy": -293.30199047,
"energy_per_atom": -4.58284360109375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.19399047,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1995013,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.630000Z",
"spacegroup": 11
}
]
}