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_gap_direct&page=4",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=2",
"results": [
{
"id": "mp-1209921",
"created_at": "2022-09-04T14:39:06.925702Z",
"structure_string": "Nd4 Si10 Ni6\n1.0\n-2.886345 4.839570 5.729337\n2.886345 -4.839570 5.729337\n2.886345 4.839570 -5.729337\nNd Si Ni\n4 10 6\ndirect\n0.632641 0.868491 0.764150 Nd\n0.367359 0.131509 0.235850 Nd\n0.104341 0.368491 0.735850 Nd\n0.895659 0.631509 0.264150 Nd\n0.268665 0.018665 0.750000 Si\n0.731335 0.981335 0.250000 Si\n0.731335 0.481335 0.750000 Si\n0.268665 0.518665 0.250000 Si\n0.456195 0.607364 0.848831 Si\n0.543805 0.392636 0.151169 Si\n0.758533 0.107364 0.651169 Si\n0.241467 0.892636 0.348831 Si\n0.000000 0.750000 0.750000 Si\n0.000000 0.250000 0.250000 Si\n0.244212 0.634880 0.609332 Ni\n0.755788 0.365120 0.390668 Ni\n0.025548 0.134880 0.890668 Ni\n0.974452 0.865120 0.109332 Ni\n0.500000 0.750000 0.250000 Ni\n0.500000 0.250000 0.750000 Ni\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nd",
"Si",
"Ni"
],
"chemical_system": "Nd-Ni-Si",
"density": 6.276378612416647,
"density_atomic": 0.062475626492212125,
"volume": 320.1248410449008,
"volume_molar": 9.639184267725089,
"formula_full": "Nd4 Si10 Ni6",
"formula_reduced": "Nd2Si5Ni3",
"formula_anonymous": "A2B3C5",
"energy": -122.68800797,
"energy_per_atom": -6.1344003985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.39800796999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.265000Z",
"spacegroup": 72
},
{
"id": "mp-1014231",
"created_at": "2022-09-04T14:39:07.701891Z",
"structure_string": "Hf2 Zn1\n1.0\n-1.627430 1.627430 5.631676\n1.627430 -1.627430 5.631676\n1.627430 1.627430 -5.631676\nHf Zn\n2 1\ndirect\n0.659030 0.659030 0.000000 Hf\n0.340970 0.340970 0.000000 Hf\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Hf",
"Zn"
],
"chemical_system": "Hf-Zn",
"density": 11.755995457951897,
"density_atomic": 0.05028274371219847,
"volume": 59.66261541277445,
"volume_molar": 11.97655560418244,
"formula_full": "Hf2 Zn1",
"formula_reduced": "Hf2Zn",
"formula_anonymous": "AB2",
"energy": -21.70724355,
"energy_per_atom": -7.23574785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.70724355,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008788,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.363000Z",
"spacegroup": 139
},
{
"id": "mp-1105660",
"created_at": "2022-09-04T14:39:06.950515Z",
"structure_string": "U4 Ru4 S12\n1.0\n5.918495 0.000000 0.000000\n0.000000 6.931178 0.000000\n0.000000 0.000000 8.708518\nU Ru S\n4 4 12\ndirect\n0.429118 0.876460 0.250000 U\n0.070882 0.376460 0.250000 U\n0.570882 0.123540 0.750000 U\n0.929118 0.623540 0.750000 U\n0.500000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.661289 0.550698 0.250000 S\n0.838711 0.050698 0.250000 S\n0.338711 0.449302 0.750000 S\n0.161289 0.949302 0.750000 S\n0.650365 0.818398 0.557809 S\n0.849635 0.318398 0.942191 S\n0.349635 0.181602 0.057809 S\n0.150365 0.681602 0.442191 S\n0.349635 0.181602 0.442191 S\n0.150365 0.681602 0.057809 S\n0.650365 0.818398 0.942191 S\n0.849635 0.318398 0.557809 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"U",
"Ru",
"S"
],
"chemical_system": "Ru-S-U",
"density": 8.093364292101109,
"density_atomic": 0.0559844485371205,
"volume": 357.24206494128447,
"volume_molar": 10.75681000234738,
"formula_full": "U4 Ru4 S12",
"formula_reduced": "URuS3",
"formula_anonymous": "ABC3",
"energy": -157.98883183,
"energy_per_atom": -7.8994415915000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.95283183,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.375000Z",
"spacegroup": 62
},
{
"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-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-1046632",
"created_at": "2022-09-04T14:39:06.940359Z",
"structure_string": "Sr4 Co2 S2 O6\n1.0\n4.030023 0.000000 0.000000\n0.000000 4.030023 0.000000\n0.000000 0.000000 14.353906\nSr Co S O\n4 2 2 6\ndirect\n0.500000 0.000000 0.166017 Sr\n0.000000 0.500000 0.833983 Sr\n0.500000 0.000000 0.403585 Sr\n0.000000 0.500000 0.596415 Sr\n0.000000 0.500000 0.292971 Co\n0.500000 0.000000 0.707029 Co\n0.000000 0.500000 0.119489 S\n0.500000 0.000000 0.880511 S\n0.500000 0.500000 0.286995 O\n0.000000 0.000000 0.286995 O\n0.000000 0.000000 0.713005 O\n0.500000 0.500000 0.713005 O\n0.000000 0.500000 0.423201 O\n0.500000 0.000000 0.576799 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sr",
"Co",
"S",
"O"
],
"chemical_system": "Co-O-S-Sr",
"density": 4.476622050960428,
"density_atomic": 0.06005413119210457,
"volume": 233.1230128900875,
"volume_molar": 10.027854271567152,
"formula_full": "Sr4 Co2 S2 O6",
"formula_reduced": "Sr2CoSO3",
"formula_anonymous": "ABC2D3",
"energy": -87.72987452,
"energy_per_atom": -6.266419608571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.32587452,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0035003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.036000Z",
"spacegroup": 129
},
{
"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-771702",
"created_at": "2022-09-04T14:39:06.996650Z",
"structure_string": "V4 Cr8 O24\n1.0\n5.171599 0.000000 0.000000\n0.000000 5.423874 0.000000\n0.000000 0.000000 13.907451\nV Cr O\n4 8 24\ndirect\n0.750000 0.658434 0.000000 V\n0.750000 0.158434 0.500000 V\n0.250000 0.341566 0.000000 V\n0.250000 0.841566 0.500000 V\n0.009366 0.857723 0.174299 Cr\n0.009366 0.357723 0.325701 Cr\n0.990634 0.642277 0.674299 Cr\n0.990634 0.142277 0.825701 Cr\n0.509366 0.642277 0.325701 Cr\n0.490634 0.357723 0.674299 Cr\n0.509366 0.142277 0.174299 Cr\n0.490634 0.857723 0.825701 Cr\n0.937475 0.890099 0.569755 O\n0.809483 0.382990 0.593456 O\n0.809483 0.882990 0.906544 O\n0.937475 0.390099 0.930245 O\n0.846820 0.629819 0.259867 O\n0.846820 0.129819 0.240133 O\n0.653180 0.629819 0.740133 O\n0.653180 0.129819 0.759867 O\n0.690517 0.882990 0.093456 O\n0.562525 0.390099 0.069755 O\n0.562525 0.890099 0.430245 O\n0.690517 0.382990 0.406544 O\n0.309483 0.617010 0.593456 O\n0.437475 0.109901 0.569755 O\n0.437475 0.609901 0.930245 O\n0.309483 0.117010 0.906544 O\n0.346820 0.870181 0.240133 O\n0.346820 0.370181 0.259867 O\n0.153180 0.870181 0.759867 O\n0.153180 0.370181 0.740133 O\n0.190517 0.117010 0.093456 O\n0.062525 0.109901 0.430245 O\n0.190517 0.617010 0.406544 O\n0.062525 0.609901 0.069755 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"V",
"Cr",
"O"
],
"chemical_system": "Cr-O-V",
"density": 4.272478393915877,
"density_atomic": 0.09228274990525459,
"volume": 390.10541013310393,
"volume_molar": 6.525749141830784,
"formula_full": "V4 Cr8 O24",
"formula_reduced": "VCr2O6",
"formula_anonymous": "AB2C6",
"energy": -310.82226,
"energy_per_atom": -8.633951666666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.54226,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0009973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.656000Z",
"spacegroup": 60
},
{
"id": "mp-1199123",
"created_at": "2022-09-04T14:39:06.945030Z",
"structure_string": "Pr2 H32 N14 O38\n1.0\n4.456725 5.510516 0.000000\n-4.456725 5.510516 0.000000\n0.000000 4.092629 17.968523\nPr H N O\n2 32 14 38\ndirect\n0.985884 0.868881 0.425006 Pr\n0.868881 0.985884 0.925006 Pr\n0.354353 0.077775 0.397152 H\n0.077775 0.354353 0.897152 H\n0.180907 0.251428 0.383106 H\n0.251428 0.180907 0.883106 H\n0.769169 0.504517 0.452331 H\n0.504517 0.769169 0.952331 H\n0.600518 0.682737 0.468565 H\n0.682737 0.600518 0.968565 H\n0.825729 0.370391 0.261374 H\n0.370391 0.825729 0.761374 H\n0.834174 0.592760 0.261972 H\n0.592760 0.834174 0.761972 H\n0.477128 0.158439 0.210057 H\n0.158439 0.477128 0.710057 H\n0.305537 0.078046 0.263720 H\n0.078046 0.305537 0.763720 H\n0.880193 0.486442 0.665771 H\n0.486442 0.880193 0.165771 H\n0.642221 0.593272 0.688784 H\n0.593272 0.642221 0.188784 H\n0.705236 0.405670 0.637191 H\n0.405670 0.705236 0.137191 H\n0.750775 0.627179 0.599900 H\n0.627179 0.750775 0.099900 H\n0.436273 0.023628 0.644303 H\n0.023628 0.436273 0.144303 H\n0.231605 0.041551 0.604524 H\n0.041551 0.231605 0.104524 H\n0.246842 0.215418 0.654788 H\n0.215418 0.246842 0.154788 H\n0.384046 0.195625 0.570143 H\n0.195625 0.384046 0.070143 H\n0.744160 0.528885 0.647968 N\n0.528885 0.744160 0.147968 N\n0.327025 0.117564 0.618145 N\n0.117564 0.327025 0.118145 N\n0.249259 0.580908 0.326924 N\n0.580908 0.249259 0.826924 N\n0.268525 0.634103 0.534461 N\n0.634103 0.268525 0.034461 N\n0.849807 0.032534 0.578104 N\n0.032534 0.849807 0.078104 N\n0.626882 0.210314 0.432361 N\n0.210314 0.626882 0.932361 N\n0.846640 0.978403 0.267735 N\n0.978403 0.846640 0.767735 N\n0.222352 0.108805 0.382704 O\n0.108805 0.222352 0.882704 O\n0.743566 0.637995 0.465050 O\n0.637995 0.743566 0.965050 O\n0.258988 0.761163 0.321048 O\n0.761163 0.258988 0.821048 O\n0.126250 0.516883 0.381087 O\n0.516883 0.126250 0.881087 O\n0.350972 0.473695 0.283264 O\n0.473695 0.350972 0.783264 O\n0.334137 0.747744 0.477701 O\n0.747744 0.334137 0.977701 O\n0.093486 0.610261 0.537974 O\n0.610261 0.093486 0.037974 O\n0.371375 0.552428 0.583206 O\n0.552428 0.371375 0.083206 O\n0.024666 0.030807 0.545690 O\n0.030807 0.024666 0.045690 O\n0.746723 0.938413 0.551886 O\n0.938413 0.746723 0.051886 O\n0.780334 0.122165 0.631798 O\n0.122165 0.780334 0.131798 O\n0.797376 0.244976 0.432073 O\n0.244976 0.797376 0.932073 O\n0.617059 0.048295 0.412413 O\n0.048295 0.617059 0.912413 O\n0.477303 0.326234 0.452385 O\n0.326234 0.477303 0.952385 O\n0.918845 0.100238 0.293433 O\n0.100238 0.918845 0.793433 O\n0.853769 0.808444 0.305698 O\n0.808444 0.853769 0.805698 O\n0.772339 0.024143 0.209217 O\n0.024143 0.772339 0.709217 O\n0.811912 0.500378 0.231406 O\n0.500378 0.811912 0.731406 O\n0.361647 0.102553 0.211034 O\n0.102553 0.361647 0.711034 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Pr",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-Pr",
"density": 2.1037539716548768,
"density_atomic": 0.09744239976057284,
"volume": 882.572681002437,
"volume_molar": 6.180205716194481,
"formula_full": "Pr2 H32 N14 O38",
"formula_reduced": "PrH16N7O19",
"formula_anonymous": "AB7C16D19",
"energy": -518.88506863,
"energy_per_atom": -6.033547309651163,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -492.77906863,
"band_gap": 3.4551,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026902,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.017000Z",
"spacegroup": 9
},
{
"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-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-1186291",
"created_at": "2022-09-04T14:39:07.023929Z",
"structure_string": "Nd6 Y2\n1.0\n3.689800 -6.390921 0.000000\n3.689800 6.390921 0.000000\n0.000000 0.000000 5.993695\nNd Y\n6 2\ndirect\n0.167302 0.334603 0.250000 Nd\n0.665397 0.832698 0.250000 Nd\n0.167302 0.832698 0.250000 Nd\n0.832698 0.665397 0.750000 Nd\n0.334603 0.167302 0.750000 Nd\n0.832698 0.167302 0.750000 Nd\n0.333333 0.666667 0.750000 Y\n0.666667 0.333333 0.250000 Y\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Nd",
"Y"
],
"chemical_system": "Nd-Y",
"density": 6.12847308828867,
"density_atomic": 0.02830082372792259,
"volume": 282.67728448154384,
"volume_molar": 21.279029960030254,
"formula_full": "Nd6 Y2",
"formula_reduced": "Nd3Y",
"formula_anonymous": "AB3",
"energy": -41.34385517,
"energy_per_atom": -5.16798189625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.34385517,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0743793,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.204000Z",
"spacegroup": 194
}
]
}