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_magnetic&page=74",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=72",
"results": [
{
"id": "mp-778556",
"created_at": "2022-09-04T14:39:24.489344Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.652734 0.000000 0.000000\n-0.805894 8.619329 0.000000\n-3.423986 -3.783705 11.580218\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.999400 0.003829 0.123799 Li\n0.995620 0.003312 0.625964 Li\n0.711788 0.289726 0.374044 Li\n0.499717 0.498847 0.250228 Li\n0.712904 0.289041 0.875903 Li\n0.499465 0.499804 0.499559 Li\n0.288352 0.711715 0.123675 Li\n0.500525 0.502639 0.751164 Li\n0.498648 0.499979 0.999295 Li\n0.289084 0.711461 0.625570 Li\n0.006716 0.996331 0.373489 Li\n0.002792 0.996759 0.875689 Li\n0.371324 0.057648 0.065373 Mn\n0.630280 0.941283 0.935086 Mn\n0.056990 0.373232 0.315090 Mn\n0.057207 0.375562 0.815295 Mn\n0.942219 0.621917 0.179913 V\n0.942952 0.623188 0.679759 V\n0.621456 0.942635 0.429966 V\n0.380347 0.055626 0.570552 V\n0.711256 0.284691 0.124816 P\n0.860196 0.665835 0.431660 P\n0.665654 0.859118 0.180924 P\n0.714305 0.287917 0.625056 P\n0.865420 0.664900 0.932122 P\n0.660827 0.861236 0.682952 P\n0.339765 0.133687 0.316549 P\n0.133470 0.339846 0.067139 P\n0.284467 0.711832 0.374548 P\n0.334485 0.135752 0.818616 P\n0.139100 0.338761 0.567760 P\n0.287789 0.715445 0.875052 P\n0.989141 0.656213 0.044993 O\n0.945662 0.615009 0.336420 O\n0.737215 0.173557 0.013760 O\n0.986925 0.661561 0.544430 O\n0.827559 0.261807 0.236058 O\n0.849247 0.840083 0.199281 O\n0.734515 0.460129 0.115794 O\n0.840161 0.849605 0.451473 O\n0.947961 0.609706 0.835476 O\n0.740867 0.173008 0.516485 O\n0.827021 0.264609 0.736907 O\n0.843271 0.842627 0.695993 O\n0.702299 0.545562 0.397741 O\n0.613906 0.946455 0.086252 O\n0.661818 0.985112 0.294369 O\n0.537368 0.258223 0.136594 O\n0.736735 0.462618 0.614714 O\n0.546025 0.701156 0.147382 O\n0.855885 0.850065 0.952608 O\n0.704296 0.548996 0.898578 O\n0.601466 0.951565 0.589690 O\n0.453782 0.295983 0.352095 O\n0.662891 0.984984 0.799479 O\n0.538458 0.262063 0.634049 O\n0.461591 0.735559 0.367636 O\n0.342299 0.012311 0.200409 O\n0.542972 0.701862 0.647426 O\n0.402782 0.046493 0.411236 O\n0.295763 0.453329 0.102372 O\n0.143247 0.157101 0.055054 O\n0.450311 0.296802 0.852259 O\n0.258500 0.536044 0.384562 O\n0.463005 0.738965 0.864993 O\n0.344383 0.011724 0.706095 O\n0.391212 0.052425 0.915387 O\n0.298307 0.456465 0.602906 O\n0.156117 0.143681 0.302527 O\n0.174347 0.739487 0.265038 O\n0.259481 0.827121 0.484033 O\n0.045499 0.404850 0.162637 O\n0.158488 0.156751 0.555667 O\n0.260913 0.539399 0.884698 O\n0.149603 0.145763 0.798845 O\n0.173990 0.743273 0.766528 O\n0.014215 0.336581 0.451997 O\n0.263833 0.827551 0.987201 O\n0.048537 0.401141 0.661817 O\n0.011611 0.341074 0.951445 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.1656176329479555,
"density_atomic": 0.0926288859525632,
"volume": 863.6614720916468,
"volume_molar": 6.501363692405886,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -607.35824788,
"energy_per_atom": -7.5919780985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.91024788,
"band_gap": 0.3859999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999749,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.856000Z",
"spacegroup": 1
},
{
"id": "mp-1200077",
"created_at": "2022-09-04T14:39:25.700707Z",
"structure_string": "Mn8 P16 O40\n1.0\n7.792612 0.000000 0.000000\n0.000000 11.654022 0.000000\n0.000000 7.681604 13.360222\nMn P O\n8 16 40\ndirect\n0.610405 0.346707 0.682808 Mn\n0.889595 0.346707 0.182808 Mn\n0.389595 0.653293 0.317192 Mn\n0.110405 0.653293 0.817192 Mn\n0.764174 0.179412 0.954692 Mn\n0.735826 0.179412 0.454692 Mn\n0.235826 0.820588 0.045308 Mn\n0.264174 0.820588 0.545308 Mn\n0.953274 0.468525 0.732711 P\n0.546726 0.468525 0.232711 P\n0.046726 0.531475 0.267289 P\n0.453274 0.531475 0.767289 P\n0.732535 0.642990 0.456253 P\n0.767465 0.642990 0.956253 P\n0.267465 0.357010 0.543747 P\n0.232535 0.357010 0.043747 P\n0.677704 0.864206 0.135613 P\n0.822296 0.864206 0.635613 P\n0.322296 0.135794 0.864387 P\n0.177704 0.135794 0.364387 P\n0.663570 0.080388 0.277286 P\n0.836430 0.080388 0.777286 P\n0.336430 0.919612 0.722714 P\n0.163570 0.919612 0.222714 P\n0.967117 0.513070 0.810168 O\n0.532883 0.513070 0.310168 O\n0.032883 0.486930 0.189832 O\n0.467117 0.486930 0.689832 O\n0.797100 0.375000 0.761305 O\n0.702900 0.375000 0.261305 O\n0.202900 0.625000 0.238695 O\n0.297100 0.625000 0.738695 O\n0.717750 0.505147 0.545074 O\n0.782250 0.505147 0.045074 O\n0.282250 0.494853 0.454926 O\n0.217750 0.494853 0.954926 O\n0.587879 0.691507 0.378646 O\n0.912121 0.691507 0.878646 O\n0.412121 0.308493 0.621354 O\n0.087879 0.308493 0.121354 O\n0.664851 0.011141 0.057103 O\n0.835149 0.011141 0.557103 O\n0.335149 0.988859 0.942897 O\n0.164851 0.988859 0.442897 O\n0.501047 0.801771 0.166915 O\n0.998953 0.801771 0.666915 O\n0.498953 0.198229 0.833085 O\n0.001047 0.198229 0.333085 O\n0.667641 0.080080 0.375231 O\n0.832359 0.080080 0.875231 O\n0.332359 0.919920 0.624769 O\n0.167641 0.919920 0.124769 O\n0.754262 0.197451 0.188659 O\n0.745738 0.197451 0.688659 O\n0.245738 0.802549 0.811341 O\n0.254262 0.802549 0.311341 O\n0.631378 0.283034 0.960106 O\n0.868622 0.283034 0.460106 O\n0.368622 0.716966 0.039894 O\n0.131378 0.716966 0.539894 O\n0.967692 0.191895 0.973330 O\n0.532308 0.191895 0.473330 O\n0.032308 0.808105 0.026670 O\n0.467692 0.808105 0.526670 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 2.1556278745787036,
"density_atomic": 0.05274817189683747,
"volume": 1213.3121907081131,
"volume_molar": 11.416776247294097,
"formula_full": "Mn8 P16 O40",
"formula_reduced": "MnP2O5",
"formula_anonymous": "AB2C5",
"energy": -465.8014758,
"energy_per_atom": -7.278148059375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -424.9774758,
"band_gap": 0.3387,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9974774,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.709000Z",
"spacegroup": 14
},
{
"id": "mp-1245544",
"created_at": "2022-09-04T14:39:25.710107Z",
"structure_string": "Na2 Mn2 N2\n1.0\n2.262123 0.000000 2.118526\n0.824989 0.000000 -3.008501\n0.000000 9.790406 0.000000\nNa Mn N\n2 2 2\ndirect\n0.500000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.131310 0.378907 0.250000 Mn\n0.868690 0.621093 0.750000 Mn\n0.206068 0.280768 0.750000 N\n0.793932 0.719232 0.250000 N\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Na",
"Mn",
"N"
],
"chemical_system": "Mn-N-Na",
"density": 3.6460299184098677,
"density_atomic": 0.0716496048194166,
"volume": 83.74086661220548,
"volume_molar": 8.404988101718097,
"formula_full": "Na2 Mn2 N2",
"formula_reduced": "NaMnN",
"formula_anonymous": "ABC",
"energy": -38.19995505,
"energy_per_atom": -6.366659175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.47795505,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0868683,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.818000Z",
"spacegroup": 63
},
{
"id": "mp-1212752",
"created_at": "2022-09-04T14:39:25.729851Z",
"structure_string": "Eu2 Lu2 Cu2 S6\n1.0\n1.931429 -6.377935 0.000000\n1.931429 6.377935 0.000000\n0.000000 0.000000 9.992689\nEu Lu Cu S\n2 2 2 6\ndirect\n0.252621 0.747379 0.250000 Eu\n0.747379 0.252621 0.750000 Eu\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.531879 0.468121 0.250000 Cu\n0.468121 0.531879 0.750000 Cu\n0.639150 0.360850 0.064109 S\n0.360850 0.639150 0.935891 S\n0.360850 0.639150 0.564109 S\n0.639150 0.360850 0.435891 S\n0.924481 0.075519 0.250000 S\n0.075519 0.924481 0.750000 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Eu",
"Lu",
"Cu",
"S"
],
"chemical_system": "Cu-Eu-Lu-S",
"density": 6.565143902273583,
"density_atomic": 0.04874275163084386,
"volume": 246.19045085683132,
"volume_molar": 12.354946240230841,
"formula_full": "Eu2 Lu2 Cu2 S6",
"formula_reduced": "EuLuCuS3",
"formula_anonymous": "ABCD3",
"energy": -85.62971298,
"energy_per_atom": -7.135809415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.61171298,
"band_gap": 0.2371000000000007,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9779612,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.985000Z",
"spacegroup": 63
},
{
"id": "mp-1178337",
"created_at": "2022-09-04T14:39:25.735562Z",
"structure_string": "Fe6 O2 F10\n1.0\n3.181820 0.000000 0.000000\n0.000000 6.824750 0.000000\n0.000000 3.402697 10.240204\nFe O F\n6 2 10\ndirect\n0.000000 0.014969 0.995522 Fe\n0.500000 0.473076 0.002922 Fe\n0.000000 0.324743 0.352774 Fe\n0.500000 0.170430 0.658336 Fe\n0.500000 0.834450 0.331614 Fe\n0.000000 0.666088 0.669156 Fe\n0.000000 0.313419 0.002915 O\n0.500000 0.271132 0.457262 O\n0.000000 0.045192 0.326266 F\n0.000000 0.690662 0.002549 F\n0.500000 0.405394 0.204157 F\n0.500000 0.924116 0.134239 F\n0.000000 0.628837 0.329584 F\n0.000000 0.371707 0.669093 F\n0.500000 0.063550 0.860203 F\n0.500000 0.735347 0.529453 F\n0.500000 0.605115 0.807842 F\n0.000000 0.961773 0.666111 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.159819829893966,
"density_atomic": 0.08094714615674385,
"volume": 222.36732058651322,
"volume_molar": 7.439596138866824,
"formula_full": "Fe6 O2 F10",
"formula_reduced": "Fe3OF5",
"formula_anonymous": "AB3C5",
"energy": -122.77669855,
"energy_per_atom": -6.820927697222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.24669855,
"band_gap": 1.4096,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0014274,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.568000Z",
"spacegroup": 6
},
{
"id": "mp-1176036",
"created_at": "2022-09-04T14:39:25.818386Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.878255 0.000000 0.000000\n1.471119 6.431451 0.000000\n1.149062 0.254437 7.638959\nLi Mn Co O\n9 2 5 16\ndirect\n0.931562 0.886500 0.373181 Li\n0.690470 0.378171 0.870104 Li\n0.573492 0.130854 0.614197 Li\n0.321408 0.605817 0.132169 Li\n0.182253 0.374355 0.877048 Li\n0.811055 0.619016 0.129682 Li\n0.433096 0.877791 0.381189 Li\n0.063788 0.131230 0.622786 Li\n0.626853 0.252377 0.249455 Li\n0.992983 0.002679 0.004600 Mn\n0.497554 0.001677 0.004010 Mn\n0.751353 0.495482 0.490434 Co\n0.258835 0.491377 0.496486 Co\n0.371279 0.746303 0.750260 Co\n0.123541 0.245971 0.251038 Co\n0.871415 0.752174 0.743611 Co\n0.191272 0.954266 0.189686 O\n0.964591 0.454227 0.677078 O\n0.870429 0.202247 0.421297 O\n0.581322 0.700477 0.929888 O\n0.471104 0.442615 0.679425 O\n0.080091 0.710267 0.930991 O\n0.729875 0.942206 0.164458 O\n0.326441 0.202330 0.425688 O\n0.659598 0.814028 0.574774 O\n0.382707 0.290009 0.078457 O\n0.268931 0.048412 0.835591 O\n0.044822 0.535296 0.312162 O\n0.924690 0.289247 0.070603 O\n0.538443 0.566223 0.326800 O\n0.166265 0.796046 0.572823 O\n0.798475 0.060330 0.820027 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.157159700327635,
"density_atomic": 0.11080475865237258,
"volume": 288.7962610016913,
"volume_molar": 5.4349116709808865,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.32714313,
"energy_per_atom": -6.5102232228125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.80914313,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001578,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.958000Z",
"spacegroup": 1
},
{
"id": "mp-510629",
"created_at": "2022-09-04T14:39:24.514484Z",
"structure_string": "K4 Co6 H12 S6 O32\n1.0\n3.850101 -8.984004 0.000000\n3.850101 8.984004 0.000000\n0.000000 0.000000 9.913993\nK Co H S O\n4 6 12 6 32\ndirect\n0.849352 0.234892 0.230292 K\n0.150648 0.765108 0.730292 K\n0.765108 0.150648 0.730292 K\n0.234892 0.849352 0.230292 K\n0.198079 0.198079 0.970843 Co\n0.801921 0.801921 0.470843 Co\n0.618831 0.447933 0.185746 Co\n0.381169 0.552067 0.685746 Co\n0.552067 0.381169 0.685746 Co\n0.447933 0.618831 0.185746 Co\n0.900671 0.570767 0.021044 H\n0.099329 0.429233 0.521044 H\n0.429233 0.099329 0.521044 H\n0.570767 0.900671 0.021044 H\n0.905041 0.736064 0.024539 H\n0.094959 0.263936 0.524539 H\n0.263936 0.094959 0.524539 H\n0.736064 0.905041 0.024539 H\n0.203160 0.203160 0.723133 H\n0.796840 0.796840 0.223133 H\n0.524340 0.524340 0.971333 H\n0.475660 0.475660 0.471333 H\n0.480975 0.131267 0.956364 S\n0.519025 0.868733 0.456364 S\n0.868733 0.519025 0.456364 S\n0.131267 0.480975 0.956364 S\n0.816624 0.816624 0.790295 S\n0.183376 0.183376 0.290295 S\n0.884300 0.640196 0.081069 O\n0.115700 0.359804 0.581069 O\n0.359804 0.115700 0.581069 O\n0.640196 0.884300 0.081069 O\n0.313315 0.313315 0.772736 O\n0.686685 0.686685 0.272736 O\n0.450920 0.450920 0.051514 O\n0.549080 0.549080 0.551514 O\n0.282240 0.048672 0.963458 O\n0.717760 0.951328 0.463458 O\n0.951328 0.717760 0.463458 O\n0.048672 0.282240 0.963458 O\n0.579321 0.227566 0.087044 O\n0.420679 0.772434 0.587044 O\n0.772434 0.420679 0.587044 O\n0.227566 0.579321 0.087044 O\n0.471932 0.975164 0.935030 O\n0.528068 0.024836 0.435030 O\n0.024836 0.528068 0.435030 O\n0.975164 0.471932 0.935030 O\n0.584950 0.265960 0.842078 O\n0.415050 0.734040 0.342078 O\n0.734040 0.415050 0.342078 O\n0.265960 0.584950 0.842078 O\n0.919925 0.919925 0.918896 O\n0.080075 0.080075 0.418896 O\n0.936062 0.936062 0.671666 O\n0.063938 0.063938 0.171666 O\n0.638343 0.774383 0.790209 O\n0.361657 0.225617 0.290209 O\n0.225617 0.361657 0.290209 O\n0.774383 0.638343 0.790209 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"K",
"Co",
"H",
"S",
"O"
],
"chemical_system": "Co-H-K-O-S",
"density": 2.9694859479245954,
"density_atomic": 0.08748439396095552,
"volume": 685.8366079186436,
"volume_molar": 6.883674318745004,
"formula_full": "K4 Co6 H12 S6 O32",
"formula_reduced": "K2Co3H6S3O16",
"formula_anonymous": "A2B3C3D6E16",
"energy": -372.91872541,
"energy_per_atom": -6.215312090166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.10672541,
"band_gap": 0.0242,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9996562,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.151000Z",
"spacegroup": 36
},
{
"id": "mp-13349",
"created_at": "2022-09-04T14:39:24.743236Z",
"structure_string": "K2 U2 Cu2 S6\n1.0\n1.980979 -7.074237 0.000000\n1.980979 7.074237 0.000000\n0.000000 0.000000 10.295708\nK U Cu S\n2 2 2 6\ndirect\n0.743380 0.256620 0.250000 K\n0.256620 0.743380 0.750000 K\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.532730 0.467270 0.750000 Cu\n0.467270 0.532730 0.250000 Cu\n0.622401 0.377599 0.562862 S\n0.377599 0.622401 0.437138 S\n0.377599 0.622401 0.062862 S\n0.938605 0.061395 0.750000 S\n0.061395 0.938605 0.250000 S\n0.622401 0.377599 0.937138 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"K",
"U",
"Cu",
"S"
],
"chemical_system": "Cu-K-S-U",
"density": 5.027867760293357,
"density_atomic": 0.04158488994053765,
"volume": 288.56635227744584,
"volume_molar": 14.48155993345438,
"formula_full": "K2 U2 Cu2 S6",
"formula_reduced": "KUCuS3",
"formula_anonymous": "ABCD3",
"energy": -75.36192149,
"energy_per_atom": -6.280160124166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.34392149,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9980053,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.329000Z",
"spacegroup": 63
},
{
"id": "mp-1184376",
"created_at": "2022-09-04T14:39:25.878082Z",
"structure_string": "Eu1 Er1 Tl2\n1.0\n0.000000 3.878377 3.878377\n3.878377 0.000000 3.878377\n3.878377 3.878377 0.000000\nEu Er Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Er\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Eu",
"Er",
"Tl"
],
"chemical_system": "Er-Eu-Tl",
"density": 10.360821913083507,
"density_atomic": 0.034283087544900934,
"volume": 116.67560556677273,
"volume_molar": 17.565922999533623,
"formula_full": "Eu1 Er1 Tl2",
"formula_reduced": "EuErTl2",
"formula_anonymous": "ABC2",
"energy": -20.96940024,
"energy_per_atom": -5.24235006,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.96940024,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0825993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.262000Z",
"spacegroup": 225
},
{
"id": "mp-1192293",
"created_at": "2022-09-04T14:39:25.712232Z",
"structure_string": "Pt4 Br12 N8\n1.0\n8.716803 0.000000 0.000000\n0.000000 8.837294 0.000000\n0.000000 0.000000 13.580228\nPt Br N\n4 12 8\ndirect\n0.500000 0.500000 0.375373 Pt\n0.000000 0.000000 0.624627 Pt\n0.500000 0.500000 0.875688 Pt\n0.000000 0.000000 0.124312 Pt\n0.783100 0.500000 0.875154 Br\n0.283100 0.000000 0.124846 Br\n0.716900 0.000000 0.124846 Br\n0.216900 0.500000 0.875154 Br\n0.786001 0.500000 0.375223 Br\n0.286001 0.000000 0.624777 Br\n0.713999 0.000000 0.624777 Br\n0.213999 0.500000 0.375223 Br\n0.500000 0.500000 0.693905 Br\n0.000000 0.000000 0.306095 Br\n0.500000 0.500000 0.057281 Br\n0.000000 0.000000 0.942719 Br\n0.500000 0.270227 0.873494 N\n0.500000 0.729773 0.873494 N\n0.000000 0.770227 0.126506 N\n0.000000 0.229773 0.126506 N\n0.500000 0.297383 0.374743 N\n0.500000 0.702617 0.374743 N\n0.000000 0.797383 0.625257 N\n0.000000 0.202617 0.625257 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Pt",
"Br",
"N"
],
"chemical_system": "Br-N-Pt",
"density": 2.9385133233267675,
"density_atomic": 0.02294180826619934,
"volume": 1046.1250360704878,
"volume_molar": 26.24963424906898,
"formula_full": "Pt4 Br12 N8",
"formula_reduced": "PtBr3N2",
"formula_anonymous": "AB2C3",
"energy": -87.58101969,
"energy_per_atom": -3.64920915375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.28501969,
"band_gap": 0.0007999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9946077,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.251000Z",
"spacegroup": 59
},
{
"id": "mp-1023132",
"created_at": "2022-09-04T14:39:25.714565Z",
"structure_string": "K4 Cu2 Cl4 F4\n1.0\n3.169101 -7.468748 0.000000\n3.169101 7.468748 0.000000\n0.000000 0.000000 6.337342\nK Cu Cl F\n4 2 4 4\ndirect\n0.123404 0.876596 0.500000 K\n0.623404 0.376596 0.000000 K\n0.876596 0.123404 0.500000 K\n0.376596 0.623404 0.000000 K\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.156157 0.843843 0.000000 Cl\n0.843843 0.156157 0.000000 Cl\n0.656157 0.343843 0.500000 Cl\n0.343843 0.656157 0.500000 Cl\n0.214165 0.214165 0.214197 F\n0.785835 0.785835 0.785803 F\n0.714165 0.714165 0.285803 F\n0.285835 0.285835 0.714197 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Cu",
"Cl",
"F"
],
"chemical_system": "Cl-Cu-F-K",
"density": 2.7747113809263837,
"density_atomic": 0.04666669110382318,
"volume": 299.9998429040761,
"volume_molar": 12.904580585330239,
"formula_full": "K4 Cu2 Cl4 F4",
"formula_reduced": "K2Cu(ClF)2",
"formula_anonymous": "AB2C2D2",
"energy": -57.58986954,
"energy_per_atom": -4.11356211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.28586954,
"band_gap": 0.3002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9992256,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.874000Z",
"spacegroup": 64
},
{
"id": "mp-1215736",
"created_at": "2022-09-04T14:39:31.790009Z",
"structure_string": "Yb4 Zr3 O12\n1.0\n6.382710 0.000000 0.000000\n-1.183169 6.298030 0.000000\n-1.056189 -1.086185 6.354120\nYb Zr O\n4 3 12\ndirect\n0.853908 0.386990 0.699400 Yb\n0.395474 0.706292 0.868296 Yb\n0.146092 0.613010 0.300600 Yb\n0.604526 0.293708 0.131704 Yb\n0.000000 0.000000 0.000000 Zr\n0.716041 0.864353 0.384631 Zr\n0.283959 0.135647 0.615369 Zr\n0.468111 0.600506 0.200256 O\n0.555509 0.150812 0.437100 O\n0.188914 0.424509 0.584407 O\n0.531889 0.399494 0.799744 O\n0.444491 0.849188 0.562900 O\n0.811086 0.575491 0.415593 O\n0.926810 0.034745 0.675698 O\n0.049867 0.681756 0.945062 O\n0.691449 0.939933 0.080186 O\n0.073190 0.965255 0.324302 O\n0.950133 0.318244 0.054938 O\n0.308551 0.060067 0.919814 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Yb",
"Zr",
"O"
],
"chemical_system": "O-Yb-Zr",
"density": 7.52708282990234,
"density_atomic": 0.07438551102557145,
"volume": 255.42608685538755,
"volume_molar": 8.095851835890155,
"formula_full": "Yb4 Zr3 O12",
"formula_reduced": "Yb4Zr3O12",
"formula_anonymous": "A3B4C12",
"energy": -153.75664509,
"energy_per_atom": -8.092455004736843,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.51264509,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0004501,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.540000Z",
"spacegroup": 2
}
]
}