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=36",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=34",
"results": [
{
"id": "mp-1193145",
"created_at": "2022-09-04T14:42:55.468161Z",
"structure_string": "Fe1 H12 C4 S4 O6\n1.0\n6.721427 0.240737 2.159826\n0.851620 6.960619 2.385299\n0.372888 0.148305 7.633813\nFe H C S O\n1 12 4 4 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.828440 0.683692 0.035521 H\n0.171560 0.316308 0.964479 H\n0.800333 0.691114 0.255337 H\n0.199667 0.308886 0.744663 H\n0.262483 0.372752 0.214222 H\n0.737517 0.627248 0.785778 H\n0.119711 0.536542 0.108848 H\n0.880289 0.463458 0.891152 H\n0.451715 0.288590 0.451082 H\n0.548285 0.711410 0.548918 H\n0.345082 0.504526 0.423589 H\n0.654918 0.495474 0.576411 H\n0.102731 0.943357 0.390784 C\n0.897269 0.056643 0.609216 C\n0.896838 0.050090 0.421027 C\n0.103162 0.949910 0.578973 C\n0.258744 0.858263 0.208300 S\n0.741256 0.141736 0.791700 S\n0.740707 0.124132 0.283745 S\n0.259293 0.875868 0.716255 S\n0.888614 0.723136 0.116811 O\n0.111386 0.276864 0.883189 O\n0.227809 0.425795 0.091611 O\n0.772191 0.574205 0.908389 O\n0.319691 0.369685 0.490524 O\n0.680309 0.630315 0.509476 O\n",
"nsites": 27,
"nelements": 5,
"elements": [
"Fe",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Fe-H-O-S",
"density": 1.6230961111021889,
"density_atomic": 0.07756650045108926,
"volume": 348.08841243295825,
"volume_molar": 7.763842283689662,
"formula_full": "Fe1 H12 C4 S4 O6",
"formula_reduced": "FeH12C4(S2O3)2",
"formula_anonymous": "AB4C4D6E12",
"energy": -154.19871753,
"energy_per_atom": -5.7110636122222225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.80871753,
"band_gap": 1.8802,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0002483,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.549000Z",
"spacegroup": 2
},
{
"id": "mp-543039",
"created_at": "2022-09-04T14:42:56.164609Z",
"structure_string": "Te12 Pb12 O36\n1.0\n2.332728 13.627639 0.000000\n-2.332728 13.627639 0.000000\n0.000000 5.508854 17.690889\nTe Pb O\n12 12 36\ndirect\n0.185666 0.718588 0.370558 Te\n0.281412 0.814334 0.129442 Te\n0.814334 0.281412 0.629442 Te\n0.718588 0.185666 0.870558 Te\n0.184689 0.675623 0.707704 Te\n0.324377 0.815311 0.792296 Te\n0.815311 0.324377 0.292296 Te\n0.675623 0.184689 0.207704 Te\n0.098784 0.484230 0.594126 Te\n0.515770 0.901216 0.905874 Te\n0.901216 0.515770 0.405874 Te\n0.484230 0.098784 0.094126 Te\n0.609266 0.022175 0.734535 Pb\n0.977825 0.390734 0.765465 Pb\n0.390734 0.977825 0.265465 Pb\n0.022175 0.609266 0.234535 Pb\n0.712502 0.156619 0.546253 Pb\n0.843381 0.287498 0.953747 Pb\n0.287498 0.843381 0.453747 Pb\n0.156619 0.712502 0.046253 Pb\n0.086973 0.592909 0.911396 Pb\n0.407091 0.913027 0.588604 Pb\n0.913027 0.407091 0.088604 Pb\n0.592909 0.086973 0.411396 Pb\n0.165031 0.791025 0.455414 O\n0.208975 0.834969 0.044586 O\n0.834969 0.208975 0.544586 O\n0.791025 0.165031 0.955414 O\n0.047428 0.717017 0.426580 O\n0.282983 0.952572 0.073420 O\n0.952572 0.282983 0.573420 O\n0.717017 0.047428 0.926580 O\n0.580834 0.306770 0.370736 O\n0.693230 0.419166 0.129264 O\n0.419166 0.693230 0.629264 O\n0.306770 0.580834 0.870736 O\n0.094995 0.631896 0.780638 O\n0.368104 0.905005 0.719362 O\n0.905005 0.368104 0.219362 O\n0.631896 0.094995 0.280638 O\n0.081817 0.729056 0.623861 O\n0.270944 0.918183 0.876139 O\n0.918183 0.270944 0.376139 O\n0.729056 0.081817 0.123861 O\n0.590910 0.278994 0.691114 O\n0.721006 0.409090 0.808886 O\n0.409090 0.721006 0.308886 O\n0.278994 0.590910 0.191114 O\n0.000119 0.555612 0.699861 O\n0.444388 0.999881 0.800139 O\n0.999881 0.444388 0.300139 O\n0.555612 0.000119 0.199861 O\n0.502430 0.127791 0.599210 O\n0.872209 0.497570 0.900790 O\n0.497570 0.872209 0.400790 O\n0.127791 0.502430 0.099210 O\n0.092217 0.350533 0.602530 O\n0.649467 0.907783 0.897470 O\n0.907783 0.649467 0.397470 O\n0.350533 0.092217 0.102530 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Te",
"Pb",
"O"
],
"chemical_system": "O-Pb-Te",
"density": 6.781657532227622,
"density_atomic": 0.05334415921927329,
"volume": 1124.7716878124859,
"volume_molar": 11.289222378115944,
"formula_full": "Te12 Pb12 O36",
"formula_reduced": "TePbO3",
"formula_anonymous": "ABC3",
"energy": -353.45147793,
"energy_per_atom": -5.8908579655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.71947793,
"band_gap": 2.9418,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003404,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.898000Z",
"spacegroup": 15
},
{
"id": "mp-759276",
"created_at": "2022-09-04T14:42:46.901962Z",
"structure_string": "V4 O4 F4\n1.0\n3.307618 0.000000 0.000000\n0.000000 5.255045 0.000000\n0.000000 0.000000 7.238018\nV O F\n4 4 4\ndirect\n0.750000 0.633580 0.655209 V\n0.250000 0.133580 0.844791 V\n0.750000 0.866420 0.155209 V\n0.250000 0.366420 0.344791 V\n0.250000 0.396842 0.625870 O\n0.750000 0.896842 0.874130 O\n0.250000 0.103158 0.125870 O\n0.750000 0.603158 0.374130 O\n0.250000 0.881696 0.615486 F\n0.750000 0.381696 0.884514 F\n0.250000 0.618304 0.115486 F\n0.750000 0.118304 0.384514 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.537216179115264,
"density_atomic": 0.09538274159042982,
"volume": 125.80892308094458,
"volume_molar": 6.31365869714551,
"formula_full": "V4 O4 F4",
"formula_reduced": "VOF",
"formula_anonymous": "ABC",
"energy": -97.56335174999998,
"energy_per_atom": -8.130279312499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.16735175,
"band_gap": 1.7329000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0003591,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.068000Z",
"spacegroup": 62
},
{
"id": "mp-1101557",
"created_at": "2022-09-04T14:42:55.582946Z",
"structure_string": "Li8 Mn4 P8 O32\n1.0\n16.909789 0.000000 0.000000\n0.000000 4.849309 0.000000\n0.000000 0.713602 6.926858\nLi Mn P O\n8 4 8 32\ndirect\n0.612668 0.939485 0.704641 Li\n0.384857 0.514826 0.707469 Li\n0.112668 0.060515 0.295359 Li\n0.945810 0.030444 0.066440 Li\n0.192534 0.548012 0.113038 Li\n0.692534 0.451988 0.886962 Li\n0.884857 0.485174 0.292531 Li\n0.445810 0.969556 0.933560 Li\n0.129230 0.059432 0.750664 Mn\n0.868430 0.447789 0.736354 Mn\n0.629230 0.940568 0.249336 Mn\n0.368430 0.552211 0.263646 Mn\n0.462883 0.018364 0.466057 P\n0.788242 0.907041 0.973884 P\n0.712630 0.405289 0.472562 P\n0.038380 0.514958 0.953759 P\n0.538380 0.485042 0.046241 P\n0.962883 0.981636 0.533943 P\n0.288242 0.092959 0.026116 P\n0.212630 0.594711 0.527438 P\n0.195250 0.739648 0.713368 O\n0.925700 0.114259 0.706448 O\n0.695250 0.260352 0.286632 O\n0.425700 0.885741 0.293552 O\n0.055786 0.988920 0.547129 O\n0.070584 0.387633 0.774802 O\n0.194060 0.275687 0.568043 O\n0.298313 0.772754 0.085564 O\n0.570584 0.612367 0.225198 O\n0.442249 0.879337 0.663694 O\n0.574402 0.614699 0.859991 O\n0.846207 0.809229 0.129636 O\n0.346207 0.190771 0.870364 O\n0.055685 0.835934 0.933486 O\n0.555786 0.011080 0.452871 O\n0.170899 0.721354 0.348260 O\n0.698732 0.865486 0.028518 O\n0.935716 0.670039 0.555496 O\n0.304962 0.608350 0.496401 O\n0.198732 0.134514 0.971482 O\n0.804962 0.391650 0.503599 O\n0.445734 0.528787 0.040278 O\n0.074402 0.385301 0.140009 O\n0.945734 0.471213 0.959722 O\n0.796346 0.744450 0.790503 O\n0.296346 0.255550 0.209497 O\n0.435716 0.329961 0.444504 O\n0.555685 0.164066 0.066514 O\n0.694060 0.724313 0.431957 O\n0.670899 0.278646 0.651740 O\n0.942249 0.120663 0.336306 O\n0.798313 0.227246 0.914436 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.0259137649467798,
"density_atomic": 0.09154803183589703,
"volume": 568.0078419731816,
"volume_molar": 6.5781214945121835,
"formula_full": "Li8 Mn4 P8 O32",
"formula_reduced": "Li2Mn(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -381.5774771,
"energy_per_atom": -7.338028405769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.9214771,
"band_gap": 0.6558999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.999815,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.011000Z",
"spacegroup": 4
},
{
"id": "mp-1519163",
"created_at": "2022-09-04T14:42:45.794908Z",
"structure_string": "Sr1 Eu1 Hf1 Zr1 O6\n1.0\n0.000000 -4.165606 -4.165606\n4.165606 0.000000 -4.165606\n4.165606 -4.165606 0.000000\nSr Eu Hf Zr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Eu\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.751959 0.248041 0.248041 O\n0.248041 0.751959 0.751959 O\n0.751959 0.248041 0.751959 O\n0.248041 0.751959 0.248041 O\n0.751959 0.751959 0.248041 O\n0.248041 0.248041 0.751959 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Eu",
"Hf",
"Zr",
"O"
],
"chemical_system": "Eu-Hf-O-Sr-Zr",
"density": 6.952663124411231,
"density_atomic": 0.06917281244719127,
"volume": 144.56546793777278,
"volume_molar": 8.705935969565346,
"formula_full": "Sr1 Eu1 Hf1 Zr1 O6",
"formula_reduced": "SrEuHfZrO6",
"formula_anonymous": "ABCDE6",
"energy": -96.80149889,
"energy_per_atom": -9.680149889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.67949889,
"band_gap": 0.4306000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.841000Z",
"spacegroup": 216
},
{
"id": "mp-541569",
"created_at": "2022-09-04T14:42:55.565776Z",
"structure_string": "Sr8 Li12 Ta4 N16\n1.0\n7.041329 0.000000 0.000000\n0.000000 8.743047 0.000000\n0.000000 0.000000 9.035944\nSr Li Ta N\n8 12 4 16\ndirect\n0.000000 0.242291 0.754113 Sr\n0.000000 0.757709 0.245887 Sr\n0.500000 0.742291 0.745887 Sr\n0.500000 0.257709 0.254113 Sr\n0.260199 0.000000 0.000000 Sr\n0.239801 0.500000 0.500000 Sr\n0.739801 0.000000 0.000000 Sr\n0.760199 0.500000 0.500000 Sr\n0.237559 0.018967 0.365200 Li\n0.237559 0.981033 0.634800 Li\n0.262441 0.518967 0.134800 Li\n0.262441 0.481033 0.865200 Li\n0.762441 0.981033 0.634800 Li\n0.762441 0.018967 0.365200 Li\n0.737559 0.481033 0.865200 Li\n0.737559 0.518967 0.134800 Li\n0.000000 0.205880 0.422541 Li\n0.000000 0.794120 0.577459 Li\n0.500000 0.705880 0.077459 Li\n0.500000 0.294120 0.922541 Li\n0.000000 0.285683 0.137493 Ta\n0.000000 0.714317 0.862507 Ta\n0.500000 0.785683 0.362507 Ta\n0.500000 0.214317 0.637493 Ta\n0.234019 0.302077 0.019152 N\n0.234019 0.697923 0.980848 N\n0.265981 0.802077 0.480848 N\n0.265981 0.197923 0.519152 N\n0.765981 0.697923 0.980848 N\n0.765981 0.302077 0.019152 N\n0.734019 0.197923 0.519152 N\n0.734019 0.802077 0.480848 N\n0.000000 0.074095 0.220858 N\n0.000000 0.925905 0.779142 N\n0.500000 0.574095 0.279142 N\n0.500000 0.425905 0.720858 N\n0.000000 0.452599 0.283803 N\n0.000000 0.547401 0.716197 N\n0.500000 0.952599 0.216197 N\n0.500000 0.047401 0.783803 N\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Li",
"Ta",
"N"
],
"chemical_system": "Li-N-Sr-Ta",
"density": 5.170633975679625,
"density_atomic": 0.07190664246756041,
"volume": 556.276842129646,
"volume_molar": 8.374943612082566,
"formula_full": "Sr8 Li12 Ta4 N16",
"formula_reduced": "Sr2Li3TaN4",
"formula_anonymous": "AB2C3D4",
"energy": -259.65368163,
"energy_per_atom": -6.49134204075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.87768163,
"band_gap": 2.1584,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.448000Z",
"spacegroup": 58
},
{
"id": "mp-1093907",
"created_at": "2022-09-04T14:42:55.836032Z",
"structure_string": "Y2 Ge1 Pd1\n1.0\n-5.125681 7.230895 10.195242\n5.125681 -7.230895 10.195242\n5.125681 7.230895 -10.195242\nY Ge Pd\n2 1 1\ndirect\n0.000000 0.249504 0.249504 Y\n0.000000 0.750496 0.750496 Y\n0.000000 0.000000 0.000000 Ge\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Ge",
"Pd"
],
"chemical_system": "Ge-Pd-Y",
"density": 0.3920667815868962,
"density_atomic": 0.0026464203766814838,
"volume": 1511.4756654858652,
"volume_molar": 227.55798032176384,
"formula_full": "Y2 Ge1 Pd1",
"formula_reduced": "Y2GePd",
"formula_anonymous": "ABC2",
"energy": -16.01281863,
"energy_per_atom": -4.0032046575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.01281863,
"band_gap": 0.0006999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0074179,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.616000Z",
"spacegroup": 71
},
{
"id": "mp-569413",
"created_at": "2022-09-04T14:42:56.222382Z",
"structure_string": "K2 Sr1 Nb6 Cl18\n1.0\n9.256431 -4.764416 0.000000\n9.256431 4.764416 0.000000\n6.804119 0.000000 7.879413\nK Sr Nb Cl\n2 1 6 18\ndirect\n0.221700 0.221700 0.221700 K\n0.778300 0.778300 0.778300 K\n0.500000 0.500000 0.500000 Sr\n0.926331 0.792273 0.145844 Nb\n0.073669 0.207727 0.854156 Nb\n0.145844 0.926331 0.792273 Nb\n0.854156 0.073669 0.207727 Nb\n0.792273 0.145844 0.926331 Nb\n0.207727 0.854156 0.073669 Nb\n0.160898 0.477130 0.672360 Cl\n0.925997 0.082766 0.669530 Cl\n0.330470 0.074003 0.917234 Cl\n0.669530 0.925997 0.082766 Cl\n0.584736 0.258028 0.157371 Cl\n0.082766 0.669530 0.925997 Cl\n0.672360 0.160898 0.477130 Cl\n0.741972 0.842629 0.415264 Cl\n0.415264 0.741972 0.842629 Cl\n0.327640 0.839102 0.522870 Cl\n0.258028 0.157371 0.584736 Cl\n0.842629 0.415264 0.741972 Cl\n0.074003 0.917234 0.330470 Cl\n0.522870 0.327640 0.839102 Cl\n0.157371 0.584736 0.258028 Cl\n0.917234 0.330470 0.074003 Cl\n0.839102 0.522870 0.327640 Cl\n0.477130 0.672360 0.160898 Cl\n",
"nsites": 27,
"nelements": 4,
"elements": [
"K",
"Sr",
"Nb",
"Cl"
],
"chemical_system": "Cl-K-Nb-Sr",
"density": 3.2528240598771196,
"density_atomic": 0.03884960980990029,
"volume": 694.9876750916407,
"volume_molar": 15.501161503211133,
"formula_full": "K2 Sr1 Nb6 Cl18",
"formula_reduced": "K2Sr(NbCl3)6",
"formula_anonymous": "AB2C6D18",
"energy": -149.68493902999998,
"energy_per_atom": -5.54388663074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.63293903,
"band_gap": 1.0688000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.5e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.054000Z",
"spacegroup": 148
},
{
"id": "mp-1519537",
"created_at": "2022-09-04T14:42:55.727748Z",
"structure_string": "Ba2 Sr2 Ce4 O12\n1.0\n-6.168637 0.000000 0.006775\n0.007801 0.000000 -6.249252\n0.000000 -8.773002 0.000000\nBa Sr Ce O\n2 2 4 12\ndirect\n0.007932 0.034628 0.750000 Ba\n0.992068 0.965372 0.250000 Ba\n0.509592 0.461918 0.250000 Sr\n0.490408 0.538082 0.750000 Sr\n0.000000 0.500000 0.000000 Ce\n0.500000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Ce\n0.500000 0.000000 0.500000 Ce\n0.418780 0.046790 0.250000 O\n0.896795 0.481956 0.750000 O\n0.581220 0.953210 0.750000 O\n0.103205 0.518044 0.250000 O\n0.208955 0.790051 0.956507 O\n0.704900 0.704939 0.054345 O\n0.791045 0.209949 0.456507 O\n0.295100 0.295061 0.554345 O\n0.791045 0.209949 0.043493 O\n0.295100 0.295061 0.945655 O\n0.208955 0.790051 0.543493 O\n0.704900 0.704939 0.445655 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Ce",
"O"
],
"chemical_system": "Ba-Ce-O-Sr",
"density": 5.903579402942223,
"density_atomic": 0.05913779267189059,
"volume": 338.1932110818605,
"volume_molar": 10.18323560605678,
"formula_full": "Ba2 Sr2 Ce4 O12",
"formula_reduced": "BaSrCe2O6",
"formula_anonymous": "ABC2D6",
"energy": -162.15679102,
"energy_per_atom": -8.107839551,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.91279102,
"band_gap": 2.1796999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.291000Z",
"spacegroup": 11
},
{
"id": "mp-1147745",
"created_at": "2022-09-04T14:42:55.731382Z",
"structure_string": "Cs1 Si1 I3\n1.0\n4.429874 -4.242307 0.000000\n4.429874 4.242307 0.000000\n0.367192 0.000000 6.122591\nCs Si I\n1 1 3\ndirect\n0.001012 0.001012 0.001012 Cs\n0.462667 0.462667 0.462667 Si\n0.029384 0.501876 0.501876 I\n0.501876 0.501876 0.029384 I\n0.501876 0.029384 0.501876 I\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"Si",
"I"
],
"chemical_system": "Cs-I-Si",
"density": 3.9088834231112997,
"density_atomic": 0.02172757674866874,
"volume": 230.12230299940617,
"volume_molar": 27.71657801355589,
"formula_full": "Cs1 Si1 I3",
"formula_reduced": "CsSiI3",
"formula_anonymous": "ABC3",
"energy": -15.58938706,
"energy_per_atom": -3.117877412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.45238706,
"band_gap": 0.8319999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019891,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.819000Z",
"spacegroup": 160
},
{
"id": "mp-1031378",
"created_at": "2022-09-04T14:42:55.799943Z",
"structure_string": "Mg6 Sn1 Bi1 O8\n1.0\n9.230209 -0.000000 -0.000000\n-0.000000 4.645518 0.000000\n0.000000 0.000000 4.645518\nMg Sn Bi O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.244256 -0.000000 0.500000 Mg\n0.755744 0.000000 0.500000 Mg\n0.244256 0.500000 0.000000 Mg\n0.755744 0.500000 -0.000000 Mg\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 0.000000 Bi\n0.245510 -0.000000 0.000000 O\n0.754490 0.000000 -0.000000 O\n0.245563 0.500000 0.500000 O\n0.754437 0.500000 0.500000 O\n0.000000 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": [
"Mg",
"Sn",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Sn",
"density": 5.01436753787426,
"density_atomic": 0.08032304304896218,
"volume": 199.1956404122656,
"volume_molar": 7.497401158381299,
"formula_full": "Mg6 Sn1 Bi1 O8",
"formula_reduced": "Mg6SnBiO8",
"formula_anonymous": "ABC6D8",
"energy": -92.21129554,
"energy_per_atom": -5.76320597125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.71529554,
"band_gap": 0.6942000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.77e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.974000Z",
"spacegroup": 123
},
{
"id": "mp-616185",
"created_at": "2022-09-04T14:42:58.602262Z",
"structure_string": "Rb8 Zn4 Cl16\n1.0\n7.402914 0.000000 0.000000\n0.000000 9.380263 0.000000\n0.000000 0.000000 12.957741\nRb Zn Cl\n8 4 16\ndirect\n0.747651 0.871173 0.907286 Rb\n0.248250 0.487170 0.820555 Rb\n0.748250 0.512830 0.179445 Rb\n0.248250 0.987170 0.679445 Rb\n0.247651 0.628827 0.407286 Rb\n0.247651 0.128827 0.092714 Rb\n0.747651 0.371173 0.592714 Rb\n0.748250 0.012830 0.320555 Rb\n0.750101 0.276936 0.921634 Zn\n0.750101 0.776936 0.578366 Zn\n0.250101 0.223064 0.421634 Zn\n0.250101 0.723064 0.078366 Zn\n0.500390 0.815053 0.156639 Cl\n0.003440 0.809007 0.163923 Cl\n0.752366 0.018196 0.580235 Cl\n0.000390 0.684947 0.656639 Cl\n0.003440 0.309007 0.336077 Cl\n0.243202 0.822126 0.916427 Cl\n0.752366 0.518196 0.919765 Cl\n0.743202 0.677874 0.416427 Cl\n0.252366 0.481804 0.080235 Cl\n0.503440 0.690993 0.663923 Cl\n0.743202 0.177874 0.083573 Cl\n0.252366 0.981804 0.419765 Cl\n0.243202 0.322126 0.583573 Cl\n0.503440 0.190993 0.836077 Cl\n0.000390 0.184947 0.843361 Cl\n0.500390 0.315053 0.343361 Cl\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Zn",
"Cl"
],
"chemical_system": "Cl-Rb-Zn",
"density": 2.79147510495316,
"density_atomic": 0.03111795275055671,
"volume": 899.8021246593438,
"volume_molar": 19.352625181591552,
"formula_full": "Rb8 Zn4 Cl16",
"formula_reduced": "Rb2ZnCl4",
"formula_anonymous": "AB2C4",
"energy": -98.73164925,
"energy_per_atom": -3.526130330357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.90764925,
"band_gap": 4.7425,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026363,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.680000Z",
"spacegroup": 33
}
]
}