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=created_at&page=56",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=54",
"results": [
{
"id": "mp-1041318",
"created_at": "2022-09-04T14:39:06.953510Z",
"structure_string": "Be12 Si12 Sn8 O48\n1.0\n8.091554 0.000000 0.000000\n0.000000 8.295279 0.000000\n0.000000 8.069347 14.166554\nBe Si Sn O\n12 12 8 48\ndirect\n0.849800 0.813619 0.759702 Be\n0.659840 0.163895 0.406604 Be\n0.159840 0.836105 0.093396 Be\n0.340160 0.836105 0.593396 Be\n0.840160 0.163895 0.906604 Be\n0.154505 0.471692 0.409807 Be\n0.654505 0.528308 0.090193 Be\n0.845495 0.528308 0.590193 Be\n0.345495 0.471692 0.909807 Be\n0.650200 0.813619 0.259702 Be\n0.150200 0.186381 0.240298 Be\n0.349800 0.186381 0.740298 Be\n0.227998 0.810672 0.759257 Si\n0.727998 0.189328 0.740743 Si\n0.772002 0.189328 0.240743 Si\n0.272002 0.810672 0.259257 Si\n0.737585 0.476825 0.919949 Si\n0.237585 0.523175 0.580051 Si\n0.262415 0.523175 0.080051 Si\n0.762415 0.476825 0.419949 Si\n0.206398 0.170954 0.897309 Si\n0.706398 0.829046 0.602691 Si\n0.793602 0.829046 0.102691 Si\n0.293602 0.170954 0.397309 Si\n0.492266 0.162136 0.094171 Sn\n0.007734 0.162136 0.594171 Sn\n0.507734 0.837864 0.905829 Sn\n0.992266 0.837864 0.405829 Sn\n0.553697 0.826337 0.421530 Sn\n0.053697 0.173663 0.078470 Sn\n0.446303 0.173663 0.578470 Sn\n0.946303 0.826337 0.921530 Sn\n0.138292 0.717526 0.032787 O\n0.043158 0.796240 0.809529 O\n0.543158 0.203760 0.690471 O\n0.956842 0.203760 0.190471 O\n0.456842 0.796240 0.309529 O\n0.544456 0.400724 0.947904 O\n0.044456 0.599276 0.552096 O\n0.455544 0.599276 0.052096 O\n0.955544 0.400724 0.447904 O\n0.022197 0.105666 0.877543 O\n0.522197 0.894334 0.622457 O\n0.977803 0.894334 0.122457 O\n0.161577 0.083054 0.354080 O\n0.661577 0.916946 0.145920 O\n0.838423 0.916946 0.645920 O\n0.338423 0.083054 0.854080 O\n0.638292 0.282474 0.467213 O\n0.477803 0.105666 0.377543 O\n0.361708 0.717526 0.532787 O\n0.861708 0.282474 0.967213 O\n0.713110 0.942111 0.483429 O\n0.652296 0.306003 0.147896 O\n0.847704 0.306003 0.647896 O\n0.347704 0.693997 0.852104 O\n0.720561 0.246029 0.820965 O\n0.220561 0.753971 0.679035 O\n0.279439 0.753971 0.179035 O\n0.779439 0.246029 0.320965 O\n0.760645 0.624828 0.811832 O\n0.260645 0.375172 0.688168 O\n0.239355 0.375172 0.188168 O\n0.739355 0.624828 0.311832 O\n0.234142 0.381455 0.867563 O\n0.734142 0.618545 0.632437 O\n0.765858 0.618545 0.132437 O\n0.265858 0.381455 0.367563 O\n0.790347 0.966082 0.794126 O\n0.290347 0.033918 0.705874 O\n0.209653 0.033918 0.205874 O\n0.709653 0.966082 0.294126 O\n0.788207 0.588561 0.980530 O\n0.288207 0.411439 0.519470 O\n0.211793 0.411439 0.019470 O\n0.711793 0.588561 0.480530 O\n0.786890 0.942111 0.983429 O\n0.286890 0.057889 0.516571 O\n0.213110 0.057889 0.016571 O\n0.152296 0.693997 0.352104 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Be",
"Si",
"Sn",
"O"
],
"chemical_system": "Be-O-Si-Sn",
"density": 3.776965329146213,
"density_atomic": 0.08413231347093131,
"volume": 950.8831589142135,
"volume_molar": 7.157940286618554,
"formula_full": "Be12 Si12 Sn8 O48",
"formula_reduced": "Be3Si3(SnO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -597.2110136,
"energy_per_atom": -7.46513767,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -564.2350136,
"band_gap": 1.2203,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1051442,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.183000Z",
"spacegroup": 14
},
{
"id": "mp-1094658",
"created_at": "2022-09-04T14:39:06.956016Z",
"structure_string": "Mg4 Ga2\n1.0\n1.539896 -7.982185 0.000000\n1.539896 7.982185 0.000000\n0.000000 0.000000 4.976444\nMg Ga\n4 2\ndirect\n0.444488 0.555512 0.250000 Mg\n0.776847 0.223153 0.250000 Mg\n0.223153 0.776847 0.750000 Mg\n0.555512 0.444488 0.750000 Mg\n0.111483 0.888517 0.250000 Ga\n0.888517 0.111483 0.750000 Ga\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg",
"density": 3.212348621932206,
"density_atomic": 0.04904434666108287,
"volume": 122.33825931992797,
"volume_molar": 12.278970299299802,
"formula_full": "Mg4 Ga2",
"formula_reduced": "Mg2Ga",
"formula_anonymous": "AB2",
"energy": -12.69257788,
"energy_per_atom": -2.1154296466666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.69257788,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031607,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.134000Z",
"spacegroup": 63
},
{
"id": "mp-541285",
"created_at": "2022-09-04T14:39:06.963241Z",
"structure_string": "Th4 Te8 O24\n1.0\n11.429850 0.000000 0.000000\n0.000000 7.272453 0.000000\n0.000000 4.981206 7.303176\nTh Te O\n4 8 24\ndirect\n0.091397 0.253505 0.003649 Th\n0.591397 0.746495 0.496351 Th\n0.908603 0.746495 0.996351 Th\n0.408603 0.253505 0.503649 Th\n0.278593 0.808970 0.424810 Te\n0.778593 0.191030 0.075190 Te\n0.721407 0.191030 0.575190 Te\n0.221407 0.808970 0.924810 Te\n0.921569 0.725668 0.549372 Te\n0.421569 0.274332 0.950628 Te\n0.078431 0.274332 0.450628 Te\n0.578431 0.725668 0.049372 Te\n0.249772 0.965510 0.170358 O\n0.749772 0.034490 0.329642 O\n0.750228 0.034490 0.829642 O\n0.250228 0.965510 0.670358 O\n0.402477 0.998530 0.408797 O\n0.902477 0.001470 0.091203 O\n0.597523 0.001470 0.591203 O\n0.097523 0.998530 0.908797 O\n0.402179 0.613448 0.453404 O\n0.902179 0.386552 0.046596 O\n0.597821 0.386552 0.546596 O\n0.097821 0.613448 0.953404 O\n0.016730 0.472132 0.709722 O\n0.516730 0.527868 0.790278 O\n0.983270 0.527868 0.290278 O\n0.483270 0.472132 0.209722 O\n0.901754 0.853709 0.687198 O\n0.401754 0.146291 0.812802 O\n0.098246 0.146291 0.312802 O\n0.598246 0.853709 0.187198 O\n0.776194 0.573651 0.613784 O\n0.276194 0.426349 0.886216 O\n0.223806 0.426349 0.386216 O\n0.723806 0.573651 0.113784 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Th",
"Te",
"O"
],
"chemical_system": "O-Te-Th",
"density": 6.381445195462871,
"density_atomic": 0.05930199170557468,
"volume": 607.0622413279893,
"volume_molar": 10.15503963155067,
"formula_full": "Th4 Te8 O24",
"formula_reduced": "Th(TeO3)2",
"formula_anonymous": "AB2C6",
"energy": -262.32545383,
"energy_per_atom": -7.286818161944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.83745383,
"band_gap": 3.4195,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.198000Z",
"spacegroup": 14
},
{
"id": "mp-999298",
"created_at": "2022-09-04T14:39:06.969811Z",
"structure_string": "Pd3 Au1\n1.0\n4.005391 0.000000 0.000000\n0.000000 4.005391 0.000000\n0.000000 0.000000 4.005391\nPd Au\n3 1\ndirect\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pd",
"Au"
],
"chemical_system": "Au-Pd",
"density": 13.339965225872959,
"density_atomic": 0.06224797650930228,
"volume": 64.25911691125002,
"volume_molar": 9.674436178821102,
"formula_full": "Pd3 Au1",
"formula_reduced": "Pd3Au",
"formula_anonymous": "AB3",
"energy": -19.02832657,
"energy_per_atom": -4.7570816425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.02832657,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0381978,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.360000Z",
"spacegroup": 221
},
{
"id": "mp-12597",
"created_at": "2022-09-04T14:39:06.971465Z",
"structure_string": "Ta2 P2\n1.0\n-1.752751 1.752751 5.220673\n1.752751 -1.752751 5.220673\n1.752751 1.752751 -5.220673\nTa P\n2 2\ndirect\n0.500000 0.500000 0.000000 Ta\n0.250000 0.750000 0.500000 Ta\n0.000000 0.000000 0.000000 P\n0.750000 0.250000 0.500000 P\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ta",
"P"
],
"chemical_system": "P-Ta",
"density": 10.970526559479781,
"density_atomic": 0.06234951234979273,
"volume": 64.15447129015593,
"volume_molar": 9.658681412317444,
"formula_full": "Ta2 P2",
"formula_reduced": "TaP",
"formula_anonymous": "AB",
"energy": -35.55567882,
"energy_per_atom": -8.888919705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.55567882,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046208,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.523000Z",
"spacegroup": 141
},
{
"id": "mp-1112353",
"created_at": "2022-09-04T14:39:06.974235Z",
"structure_string": "Cs3 Sb1 Cl6\n1.0\n0.000000 5.938787 5.938787\n5.938787 0.000000 5.938787\n5.938787 5.938787 0.000000\nCs Sb Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Sb\n0.775409 0.224591 0.224591 Cl\n0.224591 0.224591 0.775409 Cl\n0.224591 0.775409 0.775409 Cl\n0.224591 0.775409 0.224591 Cl\n0.775409 0.224591 0.775409 Cl\n0.775409 0.775409 0.224591 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Sb",
"Cl"
],
"chemical_system": "Cl-Cs-Sb",
"density": 2.90633028369949,
"density_atomic": 0.023871337706667915,
"volume": 418.9124263952216,
"volume_molar": 25.227495978651643,
"formula_full": "Cs3 Sb1 Cl6",
"formula_reduced": "Cs3SbCl6",
"formula_anonymous": "AB3C6",
"energy": -36.95694333,
"energy_per_atom": -3.695694333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.27294333,
"band_gap": 3.4949,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.456000Z",
"spacegroup": 225
},
{
"id": "mp-1120828",
"created_at": "2022-09-04T14:39:06.983417Z",
"structure_string": "Na16 Ti16 F56\n1.0\n3.760648 6.487096 0.000000\n-3.760648 6.487096 0.000000\n0.000000 4.387780 24.588243\nNa Ti F\n16 16 56\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.209556 0.790444 0.750000 Na\n0.790444 0.209556 0.250000 Na\n0.718077 0.786029 0.754590 Na\n0.281923 0.213971 0.245410 Na\n0.213971 0.281923 0.745410 Na\n0.786029 0.718077 0.254590 Na\n0.116238 0.133434 0.620684 Na\n0.883762 0.866566 0.379316 Na\n0.866566 0.883762 0.879316 Na\n0.133434 0.116238 0.120684 Na\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.749608 0.250392 0.750000 Ti\n0.250392 0.749608 0.250000 Ti\n0.111497 0.634924 0.625642 Ti\n0.888503 0.365076 0.374358 Ti\n0.365076 0.888503 0.874358 Ti\n0.634924 0.111497 0.125642 Ti\n0.613949 0.619139 0.629108 Ti\n0.386051 0.380861 0.370892 Ti\n0.380861 0.386051 0.870892 Ti\n0.619139 0.613949 0.129108 Ti\n0.613577 0.140860 0.625653 Ti\n0.386423 0.859140 0.374347 Ti\n0.859140 0.386423 0.874347 Ti\n0.140860 0.613577 0.125653 Ti\n0.577722 0.733850 0.549362 F\n0.422278 0.266150 0.450638 F\n0.266150 0.422278 0.950638 F\n0.733850 0.577722 0.049362 F\n0.631868 0.548346 0.712203 F\n0.368132 0.451654 0.287797 F\n0.451654 0.368132 0.787797 F\n0.548346 0.631868 0.212203 F\n0.300584 0.741509 0.642875 F\n0.699416 0.258491 0.357125 F\n0.258491 0.699416 0.857125 F\n0.741509 0.300584 0.142875 F\n0.922338 0.524507 0.612923 F\n0.077662 0.475493 0.387077 F\n0.475493 0.077662 0.887077 F\n0.524507 0.922338 0.112923 F\n0.576590 0.152007 0.545903 F\n0.423410 0.847993 0.454097 F\n0.847993 0.423410 0.954097 F\n0.152007 0.576590 0.045903 F\n0.637645 0.120855 0.706405 F\n0.362355 0.879145 0.293595 F\n0.879145 0.362355 0.793595 F\n0.120855 0.637645 0.206405 F\n0.923181 0.946395 0.609495 F\n0.076819 0.053605 0.390505 F\n0.053605 0.076819 0.890505 F\n0.946395 0.923181 0.109495 F\n0.302048 0.321693 0.641470 F\n0.697952 0.678307 0.358530 F\n0.678307 0.697952 0.858530 F\n0.321693 0.302048 0.141470 F\n0.560041 0.898106 0.645773 F\n0.439959 0.101894 0.354227 F\n0.101894 0.439959 0.854227 F\n0.898106 0.560041 0.145773 F\n0.702321 0.355909 0.594164 F\n0.297679 0.644091 0.405836 F\n0.644091 0.297679 0.905836 F\n0.355909 0.702321 0.094164 F\n0.198453 0.137193 0.529745 F\n0.801547 0.862807 0.470255 F\n0.862807 0.801547 0.970255 F\n0.137193 0.198453 0.029745 F\n0.863671 0.966507 0.790782 F\n0.136329 0.033493 0.209218 F\n0.033493 0.136329 0.709218 F\n0.966507 0.863671 0.290782 F\n0.043089 0.630054 0.707666 F\n0.956911 0.369946 0.292334 F\n0.369946 0.956911 0.792334 F\n0.630054 0.043089 0.207666 F\n0.176365 0.639440 0.543388 F\n0.823635 0.360560 0.456612 F\n0.360560 0.823635 0.956612 F\n0.639440 0.176365 0.043388 F\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Na",
"Ti",
"F"
],
"chemical_system": "F-Na-Ti",
"density": 3.04180223325119,
"density_atomic": 0.07335203552870304,
"volume": 1199.6940421041913,
"volume_molar": 8.209916352823644,
"formula_full": "Na16 Ti16 F56",
"formula_reduced": "Na2Ti2F7",
"formula_anonymous": "A2B2C7",
"energy": -542.56666017,
"energy_per_atom": -6.1655302292045455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.69466017,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9853339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.713000Z",
"spacegroup": 15
},
{
"id": "mp-562364",
"created_at": "2022-09-04T14:39:06.987079Z",
"structure_string": "Cr4 Ag4 O14\n1.0\n6.631964 0.000000 0.000000\n-0.605417 6.971336 0.000000\n-2.632376 -0.484338 6.680800\nCr Ag O\n4 4 14\ndirect\n0.760391 0.663207 0.984481 Cr\n0.239609 0.336793 0.015519 Cr\n0.200075 0.844618 0.312252 Cr\n0.799925 0.155382 0.687748 Cr\n0.752621 0.153413 0.183925 Ag\n0.731842 0.633757 0.454954 Ag\n0.247379 0.846587 0.816075 Ag\n0.268158 0.366243 0.545046 Ag\n0.844413 0.295592 0.521705 O\n0.631935 0.851638 0.000362 O\n0.265964 0.493278 0.856493 O\n0.042825 0.746470 0.061818 O\n0.546447 0.137483 0.667494 O\n0.886863 0.944580 0.666431 O\n0.675338 0.570247 0.753671 O\n0.368065 0.148362 0.999638 O\n0.734036 0.506722 0.143507 O\n0.113137 0.055420 0.333569 O\n0.453553 0.862517 0.332506 O\n0.957175 0.253530 0.938182 O\n0.155587 0.704408 0.478295 O\n0.324662 0.429753 0.246329 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Cr",
"Ag",
"O"
],
"chemical_system": "Ag-Cr-O",
"density": 4.641934861574692,
"density_atomic": 0.07122558664577629,
"volume": 308.8777648039858,
"volume_molar": 8.455024442198985,
"formula_full": "Cr4 Ag4 O14",
"formula_reduced": "Cr2Ag2O7",
"formula_anonymous": "A2B2C7",
"energy": -147.37482794000002,
"energy_per_atom": -6.698855815454547,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.76082794,
"band_gap": 1.4355,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.62e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.999000Z",
"spacegroup": 2
},
{
"id": "mp-24398",
"created_at": "2022-09-04T14:39:06.987885Z",
"structure_string": "Al4 P4 H16 O24\n1.0\n9.609640 0.000000 0.000000\n0.000000 5.210597 0.000000\n0.000000 5.160915 8.550584\nAl P H O\n4 4 16 24\ndirect\n0.325400 0.095719 0.307286 Al\n0.825400 0.904281 0.192714 Al\n0.674600 0.904281 0.692714 Al\n0.174600 0.095719 0.807286 Al\n0.147286 0.725227 0.184075 P\n0.647286 0.274773 0.315925 P\n0.852714 0.274773 0.815925 P\n0.352714 0.725227 0.684075 P\n0.146586 0.537938 0.519686 H\n0.646586 0.462062 0.980314 H\n0.853414 0.462062 0.480314 H\n0.353414 0.537938 0.019686 H\n0.172313 0.244567 0.513968 H\n0.672313 0.755433 0.986032 H\n0.827687 0.755433 0.486032 H\n0.327687 0.244567 0.013968 H\n0.940357 0.404202 0.168652 H\n0.440357 0.595798 0.331348 H\n0.957496 0.876813 0.781954 H\n0.457496 0.123187 0.718046 H\n0.042504 0.123187 0.218046 H\n0.542504 0.876813 0.281954 H\n0.059643 0.595798 0.831348 H\n0.559643 0.404202 0.668652 H\n0.282771 0.890996 0.521560 O\n0.706461 0.594820 0.218688 O\n0.793539 0.594820 0.718688 O\n0.206461 0.405180 0.281312 O\n0.986386 0.708854 0.172603 O\n0.486386 0.291146 0.327397 O\n0.013614 0.291146 0.827397 O\n0.513614 0.708854 0.672603 O\n0.448348 0.792825 0.325283 O\n0.948348 0.207175 0.174717 O\n0.551652 0.207175 0.674717 O\n0.051652 0.792825 0.825283 O\n0.364497 0.319050 0.080071 O\n0.864497 0.680950 0.419929 O\n0.635503 0.680950 0.919929 O\n0.135503 0.319050 0.580071 O\n0.717229 0.109004 0.478440 O\n0.217229 0.890996 0.021560 O\n0.323230 0.896123 0.771534 O\n0.823230 0.103877 0.728466 O\n0.676770 0.103877 0.228466 O\n0.176770 0.896123 0.271534 O\n0.293539 0.405180 0.781312 O\n0.782771 0.109004 0.978440 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-O-P",
"density": 2.4509267416800675,
"density_atomic": 0.11211167887998172,
"volume": 428.1445116113654,
"volume_molar": 5.371555238635619,
"formula_full": "Al4 P4 H16 O24",
"formula_reduced": "AlP(H2O3)2",
"formula_anonymous": "ABC4D6",
"energy": -314.11024566,
"energy_per_atom": -6.54396345125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.62224566,
"band_gap": 5.6262,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002386,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.397000Z",
"spacegroup": 14
},
{
"id": "mp-1518127",
"created_at": "2022-09-04T14:39:06.988404Z",
"structure_string": "Na1 Ca1 In1 W1 O6\n1.0\n0.000000 -4.054147 -4.054147\n4.054147 -0.000000 -4.054147\n4.054147 -4.054147 0.000000\nNa Ca In W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 W\n0.738939 0.261061 0.261061 O\n0.261061 0.738939 0.738939 O\n0.738939 0.261061 0.738939 O\n0.261061 0.738939 0.261061 O\n0.738939 0.738939 0.261061 O\n0.261061 0.261061 0.738939 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Ca",
"In",
"W",
"O"
],
"chemical_system": "Ca-In-Na-O-W",
"density": 5.7032521638379325,
"density_atomic": 0.07503632036504138,
"volume": 133.2687950495357,
"volume_molar": 8.025634427038952,
"formula_full": "Na1 Ca1 In1 W1 O6",
"formula_reduced": "NaCaInWO6",
"formula_anonymous": "ABCDE6",
"energy": -72.06620545,
"energy_per_atom": -7.206620545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.50620545,
"band_gap": 2.3994000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.471000Z",
"spacegroup": 216
},
{
"id": "mp-778247",
"created_at": "2022-09-04T14:39:06.988823Z",
"structure_string": "Fe10 O6 F14\n1.0\n4.808516 0.000000 0.000000\n0.053266 4.814237 0.000000\n0.057743 0.034619 15.615116\nFe O F\n10 6 14\ndirect\n0.995984 0.002353 0.998893 Fe\n0.038219 0.977371 0.193560 Fe\n0.962922 0.036905 0.399849 Fe\n0.021265 0.959029 0.606177 Fe\n0.976740 0.982215 0.801704 Fe\n0.463662 0.471908 0.105290 Fe\n0.492720 0.500170 0.500033 Fe\n0.499955 0.506739 0.299678 Fe\n0.517835 0.525216 0.694229 Fe\n0.525457 0.527104 0.900458 Fe\n0.821982 0.814466 0.701474 O\n0.817286 0.826274 0.902787 O\n0.308231 0.690896 0.209296 O\n0.305575 0.688758 0.590345 O\n0.665507 0.334123 0.399649 O\n0.178283 0.169532 0.096326 O\n0.798479 0.788754 0.100913 F\n0.802795 0.806245 0.294635 F\n0.799600 0.800135 0.503958 F\n0.291400 0.701442 0.000335 F\n0.284199 0.716394 0.399893 F\n0.298817 0.710826 0.799948 F\n0.699638 0.298629 0.002369 F\n0.713971 0.284875 0.209534 F\n0.714735 0.282705 0.590086 F\n0.705574 0.301937 0.798397 F\n0.194365 0.195276 0.505462 F\n0.198946 0.199554 0.295483 F\n0.200428 0.206177 0.898184 F\n0.205433 0.193990 0.701056 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.228178429797847,
"density_atomic": 0.08299224411386576,
"volume": 361.4795613773241,
"volume_molar": 7.25626933492435,
"formula_full": "Fe10 O6 F14",
"formula_reduced": "Fe5O3F7",
"formula_anonymous": "A3B5C7",
"energy": -207.94997941,
"energy_per_atom": -6.931665980333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.79997941,
"band_gap": 0.8992,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0000151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.394000Z",
"spacegroup": 1
},
{
"id": "mp-17774",
"created_at": "2022-09-04T14:39:06.990463Z",
"structure_string": "K8 Li12 Ga4 O16\n1.0\n8.908467 0.000000 0.000000\n0.000000 5.608256 0.000000\n0.000000 4.010301 10.322214\nK Li Ga O\n8 12 4 16\ndirect\n0.992786 0.291048 0.862686 K\n0.492786 0.708952 0.637314 K\n0.007214 0.708952 0.137314 K\n0.507214 0.291048 0.362686 K\n0.727866 0.279912 0.609211 K\n0.227866 0.720088 0.890789 K\n0.272134 0.720088 0.390789 K\n0.772134 0.279912 0.109211 K\n0.261470 0.382756 0.200987 Li\n0.761470 0.617244 0.299013 Li\n0.738530 0.617244 0.799013 Li\n0.238530 0.382756 0.700987 Li\n0.035283 0.093371 0.297234 Li\n0.535283 0.906629 0.202766 Li\n0.964717 0.906629 0.702766 Li\n0.464717 0.093371 0.797234 Li\n0.491028 0.628494 0.069857 Li\n0.991028 0.371506 0.430143 Li\n0.508972 0.371506 0.930143 Li\n0.008972 0.628494 0.569857 Li\n0.288559 0.102786 0.063508 Ga\n0.788559 0.897214 0.436492 Ga\n0.711441 0.897214 0.936492 Ga\n0.211441 0.102786 0.563508 Ga\n0.322224 0.749481 0.142430 O\n0.822224 0.250519 0.357570 O\n0.677776 0.250519 0.857570 O\n0.177776 0.749481 0.642430 O\n0.189894 0.232476 0.381762 O\n0.689894 0.767524 0.118238 O\n0.810106 0.767524 0.618238 O\n0.310106 0.232476 0.881762 O\n0.109040 0.217470 0.115039 O\n0.609040 0.782530 0.384961 O\n0.890960 0.782530 0.884961 O\n0.390960 0.217470 0.615039 O\n0.051367 0.258352 0.623492 O\n0.551367 0.741648 0.876508 O\n0.948633 0.741648 0.376508 O\n0.448633 0.258352 0.123492 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"Li",
"Ga",
"O"
],
"chemical_system": "Ga-K-Li-O",
"density": 2.997621728779739,
"density_atomic": 0.0775633087974684,
"volume": 515.7077569298535,
"volume_molar": 7.764161758138608,
"formula_full": "K8 Li12 Ga4 O16",
"formula_reduced": "K2Li3GaO4",
"formula_anonymous": "AB2C3D4",
"energy": -205.3258,
"energy_per_atom": -5.133145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.3338,
"band_gap": 3.3151,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008226,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.082000Z",
"spacegroup": 14
}
]
}