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=-energy_above_hull&page=10228",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=10226",
"results": [
{
"id": "mp-756615",
"created_at": "2022-09-04T14:42:06.935108Z",
"structure_string": "Li6 Cr6 Ni2 O16\n1.0\n-0.000070 3.043592 -4.981952\n-3.312322 8.180914 4.998086\n5.147838 -1.526443 2.487924\nLi Cr Ni O\n6 6 2 16\ndirect\n0.999818 0.999904 0.499819 Li\n0.499822 0.499909 0.499819 Li\n0.250207 0.250019 0.500024 Li\n0.750182 0.749985 0.499975 Li\n0.500002 0.000098 0.500183 Li\n0.000007 0.500093 0.500184 Li\n0.251220 0.750411 0.999453 Cr\n0.998239 0.500000 0.000001 Cr\n0.251770 0.249589 0.000547 Cr\n0.751146 0.250472 0.999447 Cr\n0.498204 0.000000 0.000000 Cr\n0.751703 0.749527 0.000553 Cr\n0.499298 0.500001 0.000002 Ni\n0.999226 0.000000 0.000000 Ni\n0.887676 0.628537 0.772627 O\n0.387664 0.128560 0.772635 O\n0.115048 0.371461 0.227372 O\n0.615029 0.871438 0.227364 O\n0.656658 0.885472 0.787380 O\n0.156762 0.385520 0.787362 O\n0.392966 0.621368 0.785308 O\n0.892917 0.121459 0.785293 O\n0.127732 0.885807 0.785138 O\n0.627680 0.385846 0.785170 O\n0.342591 0.114192 0.214866 O\n0.842508 0.614155 0.214836 O\n0.607652 0.378631 0.214692 O\n0.107620 0.878541 0.214708 O\n0.869270 0.114528 0.212620 O\n0.369393 0.614480 0.212638 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Ni-O",
"density": 4.191558106475088,
"density_atomic": 0.10416297059353469,
"volume": 288.0102192655984,
"volume_molar": 5.781460269119658,
"formula_full": "Li6 Cr6 Ni2 O16",
"formula_reduced": "Li3Cr3NiO8",
"formula_anonymous": "AB3C3D8",
"energy": -222.80448074,
"energy_per_atom": -7.426816024666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.73648074,
"band_gap": 0.3500000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.7e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.852000Z",
"spacegroup": 166
},
{
"id": "mp-1025167",
"created_at": "2022-09-04T14:42:06.941947Z",
"structure_string": "Hf1 V2 Ga4\n1.0\n-3.232010 3.232010 2.593883\n3.232010 -3.232010 2.593883\n3.232010 3.232010 -2.593883\nHf V Ga\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Hf\n0.250000 0.750000 0.500000 V\n0.750000 0.250000 0.500000 V\n0.302323 0.302323 0.604646 Ga\n0.697677 0.697677 0.395354 Ga\n0.697677 0.302323 0.000000 Ga\n0.302323 0.697677 0.000000 Ga\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Hf",
"V",
"Ga"
],
"chemical_system": "Ga-Hf-V",
"density": 8.568621765747146,
"density_atomic": 0.06458657789644086,
"volume": 108.38165185379401,
"volume_molar": 9.324136618069463,
"formula_full": "Hf1 V2 Ga4",
"formula_reduced": "Hf(VGa2)2",
"formula_anonymous": "AB2C4",
"energy": -42.68029915,
"energy_per_atom": -6.0971855928571435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.68029915,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.265000Z",
"spacegroup": 139
},
{
"id": "mp-4413",
"created_at": "2022-09-04T14:42:06.952496Z",
"structure_string": "Th1 Si2 Rh2\n1.0\n-2.061800 2.061800 5.091651\n2.061800 -2.061800 5.091651\n2.061800 2.061800 -5.091651\nTh Si Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.379027 0.379027 0.000000 Si\n0.620973 0.620973 0.000000 Si\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Th",
"Si",
"Rh"
],
"chemical_system": "Rh-Si-Th",
"density": 9.475060500989771,
"density_atomic": 0.05775084119680817,
"volume": 86.57882545746095,
"volume_molar": 10.427797474806026,
"formula_full": "Th1 Si2 Rh2",
"formula_reduced": "Th(SiRh)2",
"formula_anonymous": "AB2C2",
"energy": -38.47562448,
"energy_per_atom": -7.695124896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.47562448,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.17e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.790000Z",
"spacegroup": 139
},
{
"id": "mp-1245831",
"created_at": "2022-09-04T14:42:06.958087Z",
"structure_string": "Ba6 Sc2 N6\n1.0\n8.552027 0.000005 0.000000\n-4.276011 7.406247 0.000000\n0.000000 0.000000 5.676494\nBa Sc N\n6 2 6\ndirect\n0.931460 0.648341 0.250000 Ba\n0.716880 0.068539 0.250000 Ba\n0.351661 0.283121 0.250000 Ba\n0.068540 0.351659 0.750000 Ba\n0.283120 0.931461 0.750000 Ba\n0.648339 0.716879 0.750000 Ba\n0.666665 0.333332 0.750000 Sc\n0.333335 0.666668 0.250000 Sc\n0.880692 0.593276 0.750000 N\n0.712586 0.119308 0.750000 N\n0.406726 0.287418 0.750000 N\n0.119308 0.406724 0.250000 N\n0.287414 0.880692 0.250000 N\n0.593274 0.712582 0.250000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Sc",
"N"
],
"chemical_system": "Ba-N-Sc",
"density": 4.608871912149108,
"density_atomic": 0.038938610580253226,
"volume": 359.5403069440737,
"volume_molar": 15.465730980791552,
"formula_full": "Ba6 Sc2 N6",
"formula_reduced": "Ba3ScN3",
"formula_anonymous": "AB3C3",
"energy": -84.42767638,
"energy_per_atom": -6.030548312857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.26167638,
"band_gap": 0.1950000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002538,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.146000Z",
"spacegroup": 176
},
{
"id": "mp-1188653",
"created_at": "2022-09-04T14:42:06.960322Z",
"structure_string": "Dy10 Rh6\n1.0\n0.000000 0.000000 -6.281151\n-4.147799 -7.184198 0.000000\n-4.144543 7.182318 0.000000\nDy Rh\n10 6\ndirect\n0.499999 0.333338 0.666696 Dy\n0.499999 0.666642 0.333304 Dy\n0.999999 0.666662 0.333304 Dy\n0.999999 0.333358 0.666696 Dy\n0.750019 0.255491 0.000000 Dy\n0.749988 0.744511 0.744528 Dy\n0.749988 0.999982 0.255472 Dy\n0.250019 0.744509 0.000000 Dy\n0.249988 0.255489 0.255472 Dy\n0.249988 0.000018 0.744528 Dy\n0.750000 0.607294 0.000000 Rh\n0.750004 0.392790 0.392810 Rh\n0.750004 0.999980 0.607190 Rh\n0.250000 0.392706 0.000000 Rh\n0.250004 0.607209 0.607190 Rh\n0.250004 0.000020 0.392810 Rh\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Dy",
"Rh"
],
"chemical_system": "Dy-Rh",
"density": 9.952465737090355,
"density_atomic": 0.04276437216080754,
"volume": 374.1432223027839,
"volume_molar": 14.08214468192085,
"formula_full": "Dy10 Rh6",
"formula_reduced": "Dy5Rh3",
"formula_anonymous": "A3B5",
"energy": -101.73008557,
"energy_per_atom": -6.358130348125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.73008557,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.701000Z",
"spacegroup": 193
},
{
"id": "mp-1226751",
"created_at": "2022-09-04T14:42:06.966843Z",
"structure_string": "Ce1 Co1 Ge2 Ru1\n1.0\n-2.072044 2.072044 5.112664\n2.072044 -2.072044 5.112664\n2.072044 2.072044 -5.112664\nCe Co Ge Ru\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 Co\n0.629673 0.629673 0.000000 Ge\n0.370327 0.370327 0.000000 Ge\n0.250000 0.750000 0.500000 Ru\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Ce",
"Co",
"Ge",
"Ru"
],
"chemical_system": "Ce-Co-Ge-Ru",
"density": 8.423514636528488,
"density_atomic": 0.05694620850473827,
"volume": 87.80215805910888,
"volume_molar": 10.575139097274441,
"formula_full": "Ce1 Co1 Ge2 Ru1",
"formula_reduced": "CeCoGe2Ru",
"formula_anonymous": "ABCD2",
"energy": -34.585574,
"energy_per_atom": -6.9171148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.585574,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7878531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.192000Z",
"spacegroup": 119
},
{
"id": "mp-1197650",
"created_at": "2022-09-04T14:42:06.968532Z",
"structure_string": "Ba4 Te12 H60 C12 N12\n1.0\n3.669996 14.025770 0.000000\n-3.669996 14.025770 0.000000\n0.000000 7.947268 13.852930\nBa Te H C N\n4 12 60 12 12\ndirect\n0.062272 0.558272 0.089670 Ba\n0.441728 0.937728 0.410330 Ba\n0.937728 0.441728 0.910330 Ba\n0.558272 0.062272 0.589670 Ba\n0.263592 0.149776 0.084868 Te\n0.850224 0.736408 0.415132 Te\n0.736408 0.850224 0.915132 Te\n0.149776 0.263592 0.584868 Te\n0.018862 0.276255 0.264759 Te\n0.723745 0.981138 0.235241 Te\n0.981138 0.723745 0.735241 Te\n0.276255 0.018862 0.764759 Te\n0.972350 0.459621 0.346797 Te\n0.540379 0.027650 0.153203 Te\n0.027650 0.540379 0.653203 Te\n0.459621 0.972350 0.846797 Te\n0.143608 0.598122 0.217513 H\n0.401878 0.856392 0.282487 H\n0.856392 0.401878 0.782487 H\n0.598122 0.143608 0.717513 H\n0.343433 0.370433 0.206389 H\n0.629567 0.656567 0.293611 H\n0.656567 0.629567 0.793611 H\n0.370433 0.343433 0.706389 H\n0.458033 0.429287 0.055073 H\n0.570713 0.541967 0.444927 H\n0.541967 0.570713 0.944927 H\n0.429287 0.458033 0.555073 H\n0.425021 0.483193 0.154198 H\n0.516807 0.574979 0.345802 H\n0.574979 0.516807 0.845802 H\n0.483193 0.425021 0.654198 H\n0.249804 0.669228 0.075424 H\n0.330772 0.750196 0.424576 H\n0.750196 0.330772 0.924576 H\n0.669228 0.249804 0.575424 H\n0.407660 0.265933 0.929626 H\n0.734067 0.592340 0.570374 H\n0.592340 0.734067 0.070374 H\n0.265933 0.407660 0.429626 H\n0.255754 0.472628 0.860849 H\n0.527372 0.744246 0.639151 H\n0.744246 0.527372 0.139151 H\n0.472628 0.255754 0.360849 H\n0.398437 0.504795 0.846351 H\n0.495205 0.601563 0.653649 H\n0.601563 0.495205 0.153649 H\n0.504795 0.398437 0.346351 H\n0.582367 0.277488 0.816077 H\n0.722512 0.417633 0.683923 H\n0.417633 0.722512 0.183923 H\n0.277488 0.582367 0.316077 H\n0.546673 0.297839 0.932801 H\n0.702161 0.453327 0.567199 H\n0.453327 0.702161 0.067199 H\n0.297839 0.546673 0.432801 H\n0.827757 0.952256 0.967414 H\n0.047744 0.172243 0.532586 H\n0.172243 0.047744 0.032586 H\n0.952256 0.827757 0.467414 H\n0.923403 0.917546 0.026505 H\n0.082454 0.076597 0.473495 H\n0.076597 0.082454 0.973495 H\n0.917546 0.923403 0.526505 H\n0.158984 0.820453 0.888217 H\n0.179547 0.841016 0.611783 H\n0.841016 0.179547 0.111783 H\n0.820453 0.158984 0.388217 H\n0.927764 0.048394 0.854734 H\n0.951606 0.072236 0.645266 H\n0.072236 0.951606 0.145266 H\n0.048394 0.927764 0.354734 H\n0.066002 0.841847 0.826126 H\n0.158153 0.933998 0.673874 H\n0.933998 0.158153 0.173874 H\n0.841847 0.066002 0.326126 H\n0.350973 0.521991 0.111381 C\n0.478009 0.649027 0.388619 C\n0.649027 0.478009 0.888619 C\n0.521991 0.350973 0.611381 C\n0.472800 0.366807 0.874584 C\n0.633193 0.527200 0.625416 C\n0.527200 0.633193 0.125416 C\n0.366807 0.472800 0.374584 C\n0.029286 0.897844 0.881387 C\n0.102156 0.970714 0.618613 C\n0.970714 0.102156 0.118613 C\n0.897844 0.029286 0.381387 C\n0.250294 0.505080 0.167835 N\n0.494920 0.749706 0.332165 N\n0.749706 0.494920 0.832165 N\n0.505080 0.250294 0.667835 N\n0.334184 0.396543 0.913413 N\n0.603457 0.665816 0.586587 N\n0.665816 0.603457 0.086587 N\n0.396543 0.334184 0.413413 N\n0.955006 0.869605 0.973445 N\n0.130395 0.044994 0.526555 N\n0.044994 0.130395 0.026555 N\n0.869605 0.955006 0.473445 N\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Ba",
"Te",
"H",
"C",
"N"
],
"chemical_system": "Ba-C-H-N-Te",
"density": 2.856386096670511,
"density_atomic": 0.070119056032771,
"volume": 1426.145839060694,
"volume_molar": 8.588450987111806,
"formula_full": "Ba4 Te12 H60 C12 N12",
"formula_reduced": "BaTe3H15(CN)3",
"formula_anonymous": "AB3C3D3E15",
"energy": -501.21096209000007,
"energy_per_atom": -5.0121096209000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -491.81496209,
"band_gap": 1.2529,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001443,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.394000Z",
"spacegroup": 15
},
{
"id": "mp-1095184",
"created_at": "2022-09-04T14:42:07.114430Z",
"structure_string": "Np2 Se6\n1.0\n4.066232 0.000000 0.000000\n0.000000 5.704682 0.000000\n0.000000 1.212835 9.435580\nNp Se\n2 6\ndirect\n0.250000 0.718724 0.147385 Np\n0.750000 0.281276 0.852615 Np\n0.250000 0.534059 0.675887 Se\n0.750000 0.465941 0.324113 Se\n0.250000 0.233990 0.068458 Se\n0.750000 0.766010 0.931542 Se\n0.250000 0.121140 0.665634 Se\n0.750000 0.878860 0.334366 Se\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Np",
"Se"
],
"chemical_system": "Np-Se",
"density": 7.190436870609318,
"density_atomic": 0.03655087615064355,
"volume": 218.87300230583242,
"volume_molar": 16.47605035561909,
"formula_full": "Np2 Se6",
"formula_reduced": "NpSe3",
"formula_anonymous": "AB3",
"energy": -56.67149189,
"energy_per_atom": -7.08393648625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.83949189,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0034667,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.734000Z",
"spacegroup": 11
},
{
"id": "mp-1173815",
"created_at": "2022-09-04T14:42:06.970595Z",
"structure_string": "Na4 Ca4 Al4 Si8 O28\n1.0\n12.719800 0.000000 0.000000\n0.000000 7.758647 0.000000\n0.000000 0.000000 7.758647\nNa Ca Al Si O\n4 4 4 8 28\ndirect\n0.312515 0.133256 0.633256 Na\n0.312515 0.866744 0.366744 Na\n0.687485 0.633256 0.866744 Na\n0.687485 0.366744 0.133256 Na\n0.211662 0.346384 0.153616 Ca\n0.211662 0.653616 0.846384 Ca\n0.788338 0.153616 0.653616 Ca\n0.788338 0.846384 0.346384 Ca\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.607413 0.138599 0.361401 Si\n0.607413 0.861401 0.638599 Si\n0.893222 0.364481 0.864481 Si\n0.893222 0.635519 0.135519 Si\n0.106778 0.135519 0.364481 Si\n0.106778 0.864481 0.635519 Si\n0.392587 0.361401 0.861401 Si\n0.392587 0.638599 0.138599 Si\n0.048723 0.000000 0.500000 O\n0.074904 0.898036 0.838467 O\n0.074904 0.661533 0.601964 O\n0.074904 0.101964 0.161533 O\n0.074904 0.338467 0.398036 O\n0.263794 0.373584 0.873584 O\n0.263794 0.626416 0.126416 O\n0.234744 0.135446 0.364554 O\n0.234744 0.864554 0.635446 O\n0.423636 0.836267 0.093025 O\n0.423636 0.593025 0.336267 O\n0.423636 0.406975 0.663733 O\n0.423636 0.163733 0.906975 O\n0.447276 0.500000 0.000000 O\n0.552724 0.000000 0.500000 O\n0.576364 0.906975 0.836267 O\n0.576364 0.663733 0.593025 O\n0.576364 0.093025 0.163733 O\n0.576364 0.336267 0.406975 O\n0.765256 0.364554 0.864554 O\n0.765256 0.635446 0.135446 O\n0.736206 0.126416 0.373584 O\n0.736206 0.873584 0.626416 O\n0.925096 0.838467 0.101964 O\n0.925096 0.601964 0.338467 O\n0.925096 0.398036 0.661533 O\n0.925096 0.161533 0.898036 O\n0.951277 0.500000 0.000000 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-Na-O-Si",
"density": 2.239959421436179,
"density_atomic": 0.06268865741020617,
"volume": 765.6887542814923,
"volume_molar": 9.606428034650417,
"formula_full": "Na4 Ca4 Al4 Si8 O28",
"formula_reduced": "NaCaAlSi2O7",
"formula_anonymous": "ABCD2E7",
"energy": -360.27761317,
"energy_per_atom": -7.5057836077083335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.04161317,
"band_gap": 3.8197,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.63e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.465000Z",
"spacegroup": 113
},
{
"id": "mp-505206",
"created_at": "2022-09-04T14:42:06.980016Z",
"structure_string": "Ta12 Si4 Te24\n1.0\n6.409516 0.000000 0.000000\n0.000000 11.573441 0.000000\n0.000000 0.000000 15.025444\nTa Si Te\n12 4 24\ndirect\n0.666202 0.335511 0.250000 Ta\n0.166202 0.164489 0.250000 Ta\n0.833798 0.835511 0.750000 Ta\n0.333798 0.664489 0.750000 Ta\n0.968342 0.687801 0.250000 Ta\n0.468342 0.812199 0.250000 Ta\n0.531658 0.187801 0.750000 Ta\n0.031658 0.312199 0.750000 Ta\n0.697648 0.032784 0.250000 Ta\n0.197648 0.467216 0.250000 Ta\n0.802352 0.532784 0.750000 Ta\n0.302352 0.967216 0.750000 Ta\n0.575369 0.575297 0.250000 Si\n0.075369 0.924703 0.250000 Si\n0.924631 0.075297 0.750000 Si\n0.424631 0.424703 0.750000 Si\n0.796140 0.843538 0.124678 Te\n0.296140 0.656462 0.375322 Te\n0.703860 0.343538 0.875322 Te\n0.203860 0.156462 0.624678 Te\n0.203860 0.156462 0.875322 Te\n0.703860 0.343538 0.624678 Te\n0.296140 0.656462 0.124678 Te\n0.796140 0.843538 0.375322 Te\n0.855123 0.497214 0.128465 Te\n0.355123 0.002786 0.371535 Te\n0.644877 0.997214 0.871535 Te\n0.144877 0.502786 0.628465 Te\n0.144877 0.502786 0.871535 Te\n0.644877 0.997214 0.628465 Te\n0.355123 0.002786 0.128465 Te\n0.855123 0.497214 0.371535 Te\n0.848610 0.182102 0.122474 Te\n0.348610 0.317898 0.377526 Te\n0.651390 0.682102 0.877526 Te\n0.151390 0.817898 0.622474 Te\n0.151390 0.817898 0.877526 Te\n0.651390 0.682102 0.622474 Te\n0.348610 0.317898 0.122474 Te\n0.848610 0.182102 0.377526 Te\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ta",
"Si",
"Te"
],
"chemical_system": "Si-Ta-Te",
"density": 7.96475586863241,
"density_atomic": 0.035887643255212584,
"volume": 1114.5897688388916,
"volume_molar": 16.78054119400917,
"formula_full": "Ta12 Si4 Te24",
"formula_reduced": "Ta3SiTe6",
"formula_anonymous": "AB3C6",
"energy": -264.75106993,
"energy_per_atom": -6.618776748250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.90706993,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004718,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.642000Z",
"spacegroup": 62
},
{
"id": "mp-1113230",
"created_at": "2022-09-04T14:42:06.985864Z",
"structure_string": "Cs2 Pr1 Ag1 F6\n1.0\n0.000000 4.804842 4.804842\n4.804842 0.000000 4.804842\n4.804842 4.804842 0.000000\nCs Pr Ag F\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 Pr\n0.000000 0.000000 0.000000 Ag\n0.739808 0.260192 0.260192 F\n0.260192 0.260192 0.739808 F\n0.260192 0.739808 0.739808 F\n0.260192 0.739808 0.260192 F\n0.739808 0.260192 0.739808 F\n0.739808 0.739808 0.260192 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Pr",
"Ag",
"F"
],
"chemical_system": "Ag-Cs-F-Pr",
"density": 4.704791414287996,
"density_atomic": 0.045074681948517145,
"volume": 221.8540335220042,
"volume_molar": 13.360362180432677,
"formula_full": "Cs2 Pr1 Ag1 F6",
"formula_reduced": "Cs2PrAgF6",
"formula_anonymous": "ABC2D6",
"energy": -52.3807994,
"energy_per_atom": -5.23807994,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.6087994,
"band_gap": 3.2577,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.73e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.749000Z",
"spacegroup": 225
},
{
"id": "mp-1032756",
"created_at": "2022-09-04T14:42:06.990265Z",
"structure_string": "Y1 Mg6 Zn1 O8\n1.0\n9.020532 0.000000 0.000000\n-0.000000 4.423664 0.000000\n0.000000 0.000000 4.423664\nY Mg Zn O\n1 6 1 8\ndirect\n-0.000000 0.000000 0.000000 Y\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.267449 -0.000000 0.500000 Mg\n0.732551 0.000000 0.500000 Mg\n0.267449 0.500000 -0.000000 Mg\n0.732551 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Zn\n0.259212 0.000000 0.000000 O\n0.740788 -0.000000 -0.000000 O\n0.271758 0.500000 0.500000 O\n0.728242 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Zn",
"O"
],
"chemical_system": "Mg-O-Y-Zn",
"density": 4.0275277006975,
"density_atomic": 0.09064076574674584,
"volume": 176.52101533105625,
"volume_molar": 6.643965008885867,
"formula_full": "Y1 Mg6 Zn1 O8",
"formula_reduced": "YMg6ZnO8",
"formula_anonymous": "ABC6D8",
"energy": -101.67765919,
"energy_per_atom": -6.354853699375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.18165919,
"band_gap": 0.7077000000000009,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.931000Z",
"spacegroup": 123
}
]
}