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=117",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=115",
"results": [
{
"id": "mp-540934",
"created_at": "2022-09-04T14:44:08.289334Z",
"structure_string": "Co1 Hg1 C4 S4 N4\n1.0\n-5.599492 5.599492 2.372802\n5.599492 -5.599492 2.372802\n5.599492 5.599492 -2.372802\nCo Hg C S N\n1 1 4 4 4\ndirect\n0.750000 0.250000 0.500000 Co\n0.000000 0.000000 0.000000 Hg\n0.176725 0.381155 0.355093 C\n0.026062 0.821632 0.644907 C\n0.618845 0.973938 0.795569 C\n0.178368 0.823275 0.204431 C\n0.553276 0.834476 0.954514 S\n0.165524 0.120038 0.718800 S\n0.879962 0.598762 0.045486 S\n0.401238 0.446724 0.281200 S\n0.660312 0.072860 0.681110 N\n0.927140 0.608249 0.587451 N\n0.391751 0.979202 0.318890 N\n0.020798 0.339688 0.412549 N\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Co",
"Hg",
"C",
"S",
"N"
],
"chemical_system": "C-Co-Hg-N-S",
"density": 2.744514268805581,
"density_atomic": 0.04704454663188872,
"volume": 297.5902841523023,
"volume_molar": 12.800932714096868,
"formula_full": "Co1 Hg1 C4 S4 N4",
"formula_reduced": "CoHgC4(SN)4",
"formula_anonymous": "ABC4D4E4",
"energy": -94.64048953,
"energy_per_atom": -6.760034966428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.18448953,
"band_gap": 0.7991999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0005429,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.472000Z",
"spacegroup": 82
},
{
"id": "mp-1184164",
"created_at": "2022-09-04T14:44:08.292241Z",
"structure_string": "Er1 Ga1 O3\n1.0\n3.818299 0.000000 0.000000\n0.000000 3.818299 0.000000\n0.000000 0.000000 3.818299\nEr Ga O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Er",
"Ga",
"O"
],
"chemical_system": "Er-Ga-O",
"density": 8.500686171255348,
"density_atomic": 0.08981734291992242,
"volume": 55.66853613625379,
"volume_molar": 6.704875210313337,
"formula_full": "Er1 Ga1 O3",
"formula_reduced": "ErGaO3",
"formula_anonymous": "ABC3",
"energy": -36.51778144,
"energy_per_atom": -7.303556288,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.45678144,
"band_gap": 2.9153,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002579,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.764000Z",
"spacegroup": 221
},
{
"id": "mp-1183669",
"created_at": "2022-09-04T14:44:08.295052Z",
"structure_string": "Cd1 In1\n1.0\n1.658750 -2.873040 0.000000\n1.658750 2.873040 0.000000\n0.000000 0.000000 5.460557\nCd In\n1 1\ndirect\n0.000000 0.000000 0.500000 Cd\n0.666667 0.333333 0.000000 In\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cd",
"In"
],
"chemical_system": "Cd-In",
"density": 7.249754593023246,
"density_atomic": 0.03842735095408609,
"volume": 52.046262631781396,
"volume_molar": 15.67149598002578,
"formula_full": "Cd1 In1",
"formula_reduced": "CdIn",
"formula_anonymous": "AB",
"energy": -3.59595636,
"energy_per_atom": -1.79797818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.59595636,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013255,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.315000Z",
"spacegroup": 187
},
{
"id": "mp-1177570",
"created_at": "2022-09-04T14:44:08.302604Z",
"structure_string": "Li12 V8 P12 O48\n1.0\n4.426370 8.034617 0.000000\n-4.426370 8.034617 0.000000\n0.000000 7.994238 14.524190\nLi V P O\n12 8 12 48\ndirect\n0.471372 0.759284 0.850434 Li\n0.086982 0.247033 0.444773 Li\n0.631562 0.368438 0.750000 Li\n0.752967 0.913018 0.055227 Li\n0.240716 0.528628 0.649566 Li\n0.000000 0.500000 0.000000 Li\n0.759284 0.471372 0.350434 Li\n0.247033 0.086982 0.944773 Li\n0.368438 0.631562 0.250000 Li\n0.913018 0.752967 0.555227 Li\n0.528628 0.240716 0.149566 Li\n0.500000 0.000000 0.500000 Li\n0.209278 0.709801 0.032694 V\n0.844428 0.804014 0.336963 V\n0.195986 0.155572 0.163037 V\n0.290199 0.790722 0.467306 V\n0.709801 0.209278 0.532694 V\n0.804014 0.844428 0.836963 V\n0.155572 0.195986 0.663037 V\n0.790722 0.290199 0.967306 V\n0.027767 0.962199 0.873377 P\n0.026017 0.562052 0.189458 P\n0.657734 0.597356 0.529419 P\n0.402644 0.342266 0.970581 P\n0.437948 0.973983 0.310542 P\n0.037801 0.972233 0.626623 P\n0.962199 0.027767 0.373377 P\n0.562052 0.026017 0.689458 P\n0.597356 0.657734 0.029419 P\n0.342266 0.402644 0.470581 P\n0.973983 0.437948 0.810542 P\n0.972233 0.037801 0.126623 P\n0.599766 0.914116 0.786431 O\n0.716471 0.946618 0.608882 O\n0.810734 0.999189 0.373548 O\n0.133920 0.945467 0.052231 O\n0.463767 0.691543 0.981648 O\n0.979785 0.891076 0.217025 O\n0.207030 0.874072 0.898341 O\n0.219430 0.547210 0.161381 O\n0.802306 0.673255 0.470507 O\n0.610049 0.972068 0.304623 O\n0.665994 0.516050 0.628998 O\n0.914116 0.599766 0.286431 O\n0.236379 0.523522 0.984811 O\n0.946618 0.716471 0.108882 O\n0.476478 0.763621 0.515189 O\n0.999189 0.810734 0.873548 O\n0.483950 0.334006 0.871002 O\n0.945467 0.133920 0.552231 O\n0.027932 0.389951 0.195377 O\n0.691543 0.463767 0.481648 O\n0.891076 0.979785 0.717025 O\n0.326745 0.197694 0.029493 O\n0.125928 0.792970 0.601659 O\n0.452790 0.780570 0.338619 O\n0.547210 0.219430 0.661381 O\n0.874072 0.207030 0.398341 O\n0.673255 0.802306 0.970507 O\n0.108924 0.020215 0.282975 O\n0.308457 0.536233 0.518352 O\n0.972068 0.610049 0.804623 O\n0.054533 0.866080 0.447769 O\n0.516050 0.665994 0.128998 O\n0.000811 0.189266 0.126452 O\n0.523522 0.236379 0.484811 O\n0.053382 0.283529 0.891118 O\n0.763621 0.476478 0.015189 O\n0.085884 0.400234 0.713569 O\n0.334006 0.483950 0.371002 O\n0.389951 0.027932 0.695377 O\n0.197694 0.326745 0.529493 O\n0.780570 0.452790 0.838619 O\n0.792970 0.125928 0.101659 O\n0.020215 0.108924 0.782975 O\n0.536233 0.308457 0.018352 O\n0.866080 0.054533 0.947769 O\n0.189266 0.000811 0.626452 O\n0.283529 0.053382 0.391118 O\n0.400234 0.085884 0.213569 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.620775708891788,
"density_atomic": 0.07743818701215469,
"volume": 1033.0820372569312,
"volume_molar": 7.776706806236005,
"formula_full": "Li12 V8 P12 O48",
"formula_reduced": "Li3V2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -608.79632037,
"energy_per_atom": -7.609954004625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -562.22032037,
"band_gap": 2.084,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9998365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.496000Z",
"spacegroup": 15
},
{
"id": "mp-1039032",
"created_at": "2022-09-04T14:44:08.307232Z",
"structure_string": "Ca1 Zn3\n1.0\n0.000000 3.356146 3.356146\n3.356146 0.000000 3.356146\n3.356146 3.356146 0.000000\nCa Zn\n1 3\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ca",
"Zn"
],
"chemical_system": "Ca-Zn",
"density": 5.190025321299071,
"density_atomic": 0.05290630844650484,
"volume": 75.6053506179612,
"volume_molar": 11.382651590762883,
"formula_full": "Ca1 Zn3",
"formula_reduced": "CaZn3",
"formula_anonymous": "AB3",
"energy": -6.41655047,
"energy_per_atom": -1.6041376175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.41655047,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.799000Z",
"spacegroup": 225
},
{
"id": "mp-1216115",
"created_at": "2022-09-04T14:44:03.893387Z",
"structure_string": "Y6 Mg1 Ge2 S14\n1.0\n4.982792 -8.630449 0.000000\n4.982792 8.630449 0.000000\n0.000000 0.000000 5.693993\nY Mg Ge S\n6 1 2 14\ndirect\n0.643431 0.769310 0.751695 Y\n0.125879 0.356569 0.751695 Y\n0.230690 0.874121 0.751695 Y\n0.355796 0.230484 0.249262 Y\n0.874688 0.644204 0.249262 Y\n0.769516 0.125312 0.249262 Y\n0.000000 0.000000 0.517581 Mg\n0.333333 0.666667 0.170759 Ge\n0.666667 0.333333 0.666888 Ge\n0.484056 0.899636 0.006645 S\n0.415579 0.515944 0.006645 S\n0.100364 0.584421 0.006645 S\n0.515963 0.100431 0.503608 S\n0.584467 0.484037 0.503608 S\n0.899569 0.415533 0.503608 S\n0.333333 0.666667 0.554823 S\n0.666667 0.333333 0.051642 S\n0.748260 0.839950 0.280751 S\n0.091690 0.251740 0.280751 S\n0.160050 0.908310 0.280751 S\n0.251060 0.162241 0.761488 S\n0.911181 0.748940 0.761488 S\n0.837759 0.088819 0.761488 S\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Ge",
"S"
],
"chemical_system": "Ge-Mg-S-Y",
"density": 3.9059092659891133,
"density_atomic": 0.0469650471226664,
"volume": 489.7259006240766,
"volume_molar": 12.822601336417224,
"formula_full": "Y6 Mg1 Ge2 S14",
"formula_reduced": "Y6Mg(GeS7)2",
"formula_anonymous": "AB2C6D14",
"energy": -150.46346992,
"energy_per_atom": -6.541889996521739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.42146992,
"band_gap": 2.056,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.794000Z",
"spacegroup": 143
},
{
"id": "mp-755060",
"created_at": "2022-09-04T14:44:05.363076Z",
"structure_string": "Cs4 O2\n1.0\n4.291764 0.000000 0.000000\n0.000000 6.977332 0.000000\n0.000000 0.000000 7.339875\nCs O\n4 2\ndirect\n0.500000 0.221630 0.857679 Cs\n0.000000 0.278370 0.357679 Cs\n0.000000 0.721630 0.642321 Cs\n0.500000 0.778370 0.142321 Cs\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Cs",
"O"
],
"chemical_system": "Cs-O",
"density": 4.258160986062031,
"density_atomic": 0.027298410845758125,
"volume": 219.79301410258958,
"volume_molar": 22.06040781650766,
"formula_full": "Cs4 O2",
"formula_reduced": "Cs2O",
"formula_anonymous": "AB2",
"energy": -20.18094402,
"energy_per_atom": -3.3634906699999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.80694402,
"band_gap": 0.2681999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.18e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.565000Z",
"spacegroup": 58
},
{
"id": "mp-15336",
"created_at": "2022-09-04T14:44:08.323182Z",
"structure_string": "Sc8 Cu8 O20\n1.0\n3.248797 0.000000 0.000000\n0.000000 10.554641 0.000000\n0.000000 0.000000 12.125754\nSc Cu O\n8 8 20\ndirect\n0.780129 0.789430 0.000633 Sc\n0.219871 0.210570 0.500633 Sc\n0.719871 0.289430 0.000633 Sc\n0.280129 0.710570 0.500633 Sc\n0.779185 0.960425 0.330398 Sc\n0.220815 0.039575 0.830398 Sc\n0.720815 0.460425 0.330398 Sc\n0.279185 0.539575 0.830398 Sc\n0.341683 0.009644 0.109459 Cu\n0.658317 0.990356 0.609459 Cu\n0.158317 0.509644 0.109459 Cu\n0.841683 0.490356 0.609459 Cu\n0.349955 0.739667 0.221278 Cu\n0.650045 0.260333 0.721278 Cu\n0.150045 0.239667 0.221278 Cu\n0.849955 0.760333 0.721278 Cu\n0.271297 0.919043 0.966540 O\n0.728703 0.080957 0.466540 O\n0.228703 0.419043 0.966540 O\n0.771297 0.580957 0.466540 O\n0.720088 0.932771 0.765099 O\n0.279912 0.067229 0.265099 O\n0.779912 0.432771 0.765099 O\n0.220088 0.567229 0.265099 O\n0.204058 0.624621 0.665309 O\n0.795942 0.375379 0.165309 O\n0.295942 0.124621 0.665309 O\n0.704058 0.875379 0.165309 O\n0.785506 0.817740 0.565241 O\n0.214494 0.182260 0.065241 O\n0.714494 0.317740 0.565241 O\n0.285506 0.682260 0.065241 O\n0.282105 0.830767 0.364043 O\n0.717895 0.169233 0.864043 O\n0.217895 0.330767 0.364043 O\n0.782105 0.669233 0.864043 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sc",
"Cu",
"O"
],
"chemical_system": "Cu-O-Sc",
"density": 4.744516357315888,
"density_atomic": 0.08658201842758992,
"volume": 415.7907225286904,
"volume_molar": 6.955417382694103,
"formula_full": "Sc8 Cu8 O20",
"formula_reduced": "Sc2Cu2O5",
"formula_anonymous": "A2B2C5",
"energy": -274.66188446,
"energy_per_atom": -7.629496790555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.92188446,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.002372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.724000Z",
"spacegroup": 33
},
{
"id": "mp-1003764",
"created_at": "2022-09-04T14:44:05.372086Z",
"structure_string": "K12 Mn16 O32\n1.0\n6.388401 0.000000 0.000000\n0.904605 10.316596 0.000000\n1.085342 4.079522 12.498322\nK Mn O\n12 16 32\ndirect\n0.745083 0.711693 0.752628 K\n0.751526 0.702354 0.251524 K\n0.473099 0.079121 0.748195 K\n0.030676 0.392877 0.247171 K\n0.479898 0.056731 0.251153 K\n0.249363 0.704931 0.252238 K\n0.234591 0.783108 0.749931 K\n0.003420 0.411465 0.750796 K\n0.966249 0.082425 0.745898 K\n0.979154 0.056963 0.247831 K\n0.496718 0.421480 0.750249 K\n0.532028 0.398450 0.252574 K\n0.246133 0.742702 0.001125 Mn\n0.235730 0.746094 0.497386 Mn\n0.737067 0.242778 0.999917 Mn\n0.743107 0.244106 0.502580 Mn\n0.748632 0.741570 0.002175 Mn\n0.742467 0.744420 0.501190 Mn\n0.232253 0.242617 0.995775 Mn\n0.235364 0.245533 0.496231 Mn\n0.995797 0.991479 0.000270 Mn\n0.987289 0.992915 0.503771 Mn\n0.486122 0.492947 0.999343 Mn\n0.490060 0.496440 0.495491 Mn\n0.504362 0.992015 0.006776 Mn\n0.489665 0.992738 0.505601 Mn\n0.981898 0.493483 0.995583 Mn\n0.991234 0.496852 0.495498 Mn\n0.761325 0.942646 0.926466 O\n0.754154 0.944441 0.427819 O\n0.220644 0.432771 0.913066 O\n0.222954 0.440365 0.406388 O\n0.221082 0.937670 0.910523 O\n0.217373 0.939287 0.415115 O\n0.717096 0.432835 0.911256 O\n0.757751 0.446003 0.419252 O\n0.976798 0.685159 0.915639 O\n0.970594 0.687885 0.413086 O\n0.505663 0.189057 0.925248 O\n0.472201 0.182852 0.417279 O\n0.479718 0.687159 0.915949 O\n0.476900 0.689676 0.414792 O\n0.968404 0.183060 0.912896 O\n0.966779 0.181845 0.416061 O\n0.009618 0.802444 0.586446 O\n0.016495 0.805331 0.086594 O\n0.505480 0.305208 0.583045 O\n0.505015 0.296214 0.086791 O\n0.504512 0.799812 0.585470 O\n0.513502 0.803434 0.085711 O\n0.011054 0.307254 0.582472 O\n0.969274 0.292791 0.073770 O\n0.224634 0.545139 0.571338 O\n0.264859 0.549527 0.090103 O\n0.754428 0.049927 0.591501 O\n0.763029 0.051361 0.087630 O\n0.762859 0.551020 0.585897 O\n0.765499 0.549442 0.089395 O\n0.221206 0.044077 0.580556 O\n0.230034 0.045273 0.074228 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"K",
"Mn",
"O"
],
"chemical_system": "K-Mn-O",
"density": 3.7499132919207345,
"density_atomic": 0.07284016957408365,
"volume": 823.7213113428534,
"volume_molar": 8.267609473197412,
"formula_full": "K12 Mn16 O32",
"formula_reduced": "K3Mn4O8",
"formula_anonymous": "A3B4C8",
"energy": -435.83970755,
"energy_per_atom": -7.2639951258333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.16770755,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0041857,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.739000Z",
"spacegroup": 1
},
{
"id": "mp-696441",
"created_at": "2022-09-04T14:44:08.360093Z",
"structure_string": "Li4 Cr4 H8 O18\n1.0\n3.922784 3.807090 0.000000\n-3.922784 3.807090 0.000000\n0.000000 1.436487 12.893249\nLi Cr H O\n4 4 8 18\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.222810 0.777190 0.750000 Li\n0.777190 0.222810 0.250000 Li\n0.739087 0.011043 0.859892 Cr\n0.011043 0.739087 0.359892 Cr\n0.260913 0.988957 0.140108 Cr\n0.988957 0.260913 0.640108 Cr\n0.419206 0.578645 0.599028 H\n0.578645 0.419206 0.099028 H\n0.580794 0.421355 0.400972 H\n0.421355 0.580794 0.900972 H\n0.633868 0.701082 0.650464 H\n0.701082 0.633868 0.150464 H\n0.366132 0.298918 0.349536 H\n0.298918 0.366132 0.849536 H\n0.965455 0.034545 0.750000 O\n0.034545 0.965455 0.250000 O\n0.466780 0.058117 0.819016 O\n0.058117 0.466780 0.319016 O\n0.533220 0.941883 0.180984 O\n0.941883 0.533220 0.680984 O\n0.746148 0.734038 0.916575 O\n0.734038 0.746148 0.416575 O\n0.253852 0.265962 0.083425 O\n0.265962 0.253852 0.583425 O\n0.785927 0.191893 0.561198 O\n0.191893 0.785927 0.061198 O\n0.214073 0.808107 0.438802 O\n0.808107 0.214073 0.938802 O\n0.467553 0.731220 0.629592 O\n0.731220 0.467553 0.129592 O\n0.532447 0.268780 0.370408 O\n0.268780 0.532447 0.870408 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Cr",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O",
"density": 2.293075955403632,
"density_atomic": 0.08828745794553183,
"volume": 385.105662697594,
"volume_molar": 6.821060318347038,
"formula_full": "Li4 Cr4 H8 O18",
"formula_reduced": "Li2Cr2H4O9",
"formula_anonymous": "A2B2C4D9",
"energy": -219.20151174,
"energy_per_atom": -6.447103286470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.83951174,
"band_gap": 0.1020000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002349,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.652000Z",
"spacegroup": 15
},
{
"id": "mp-557006",
"created_at": "2022-09-04T14:44:08.307525Z",
"structure_string": "Na8 Sb4 S4 O16 F12\n1.0\n3.662686 -7.632333 0.000000\n3.662686 7.632333 0.000000\n0.000000 0.000000 11.253673\nNa Sb S O F\n8 4 4 16 12\ndirect\n0.969784 0.469784 0.250000 Na\n0.618030 0.381970 0.000000 Na\n0.030216 0.530216 0.750000 Na\n0.381970 0.618030 0.000000 Na\n0.118030 0.881970 0.500000 Na\n0.530216 0.030216 0.750000 Na\n0.469784 0.969784 0.250000 Na\n0.881970 0.118030 0.500000 Na\n0.112541 0.112541 0.162839 Sb\n0.387459 0.387459 0.662839 Sb\n0.887459 0.887459 0.837161 Sb\n0.612541 0.612541 0.337161 Sb\n0.317074 0.682926 0.500000 S\n0.817074 0.182926 0.000000 S\n0.682926 0.317074 0.500000 S\n0.182926 0.817074 0.000000 S\n0.795568 0.273470 0.894404 O\n0.273470 0.795568 0.894404 O\n0.713339 0.962903 0.976496 O\n0.786661 0.537097 0.476496 O\n0.226530 0.704432 0.394404 O\n0.726530 0.204432 0.105596 O\n0.704432 0.226530 0.394404 O\n0.295568 0.773470 0.605596 O\n0.537097 0.786661 0.476496 O\n0.286661 0.037097 0.023504 O\n0.962903 0.713339 0.976496 O\n0.773470 0.295568 0.605596 O\n0.213339 0.462903 0.523504 O\n0.462903 0.213339 0.523504 O\n0.204432 0.726530 0.105596 O\n0.037097 0.286661 0.023504 O\n0.904124 0.720296 0.719226 F\n0.376901 0.376901 0.116059 F\n0.279704 0.095876 0.280774 F\n0.876901 0.876901 0.383941 F\n0.220296 0.404124 0.780774 F\n0.623099 0.623099 0.883941 F\n0.720296 0.904124 0.719226 F\n0.779704 0.595876 0.219226 F\n0.404124 0.220296 0.780774 F\n0.123099 0.123099 0.616059 F\n0.095876 0.279704 0.280774 F\n0.595876 0.779704 0.219226 F\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"Sb",
"S",
"O",
"F"
],
"chemical_system": "F-Na-O-S-Sb",
"density": 3.3865584227742724,
"density_atomic": 0.06993126595879749,
"volume": 629.1892388438124,
"volume_molar": 8.611514002260677,
"formula_full": "Na8 Sb4 S4 O16 F12",
"formula_reduced": "Na2SbSO4F3",
"formula_anonymous": "ABC2D3E4",
"energy": -251.66957103,
"energy_per_atom": -5.719762977954545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.13357103,
"band_gap": 4.368,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0067823,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.021000Z",
"spacegroup": 64
},
{
"id": "mp-1098353",
"created_at": "2022-09-04T14:44:09.653193Z",
"structure_string": "Mg30 Ti1 Si1 O32\n1.0\n8.553011 0.000000 0.000000\n0.000000 8.553011 0.000000\n0.000000 0.000000 8.573096\nMg Ti Si O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250368 0.250368 0.000000 Mg\n0.250368 0.749632 0.000000 Mg\n0.749632 0.250368 0.000000 Mg\n0.749632 0.749632 0.000000 Mg\n0.249806 0.249806 0.500000 Mg\n0.249806 0.750194 0.500000 Mg\n0.750194 0.249806 0.500000 Mg\n0.750194 0.750194 0.500000 Mg\n0.000000 0.249573 0.251049 Mg\n0.000000 0.750427 0.251049 Mg\n0.500000 0.248489 0.251762 Mg\n0.500000 0.751511 0.251762 Mg\n0.000000 0.249573 0.748951 Mg\n0.000000 0.750427 0.748951 Mg\n0.500000 0.248489 0.748238 Mg\n0.500000 0.751511 0.748238 Mg\n0.249573 0.000000 0.251049 Mg\n0.248489 0.500000 0.251762 Mg\n0.750427 0.000000 0.251049 Mg\n0.751511 0.500000 0.251762 Mg\n0.249573 0.000000 0.748951 Mg\n0.248489 0.500000 0.748238 Mg\n0.750427 0.000000 0.748951 Mg\n0.751511 0.500000 0.748238 Mg\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.260212 O\n0.000000 0.500000 0.251549 O\n0.500000 0.000000 0.251549 O\n0.500000 0.500000 0.259872 O\n0.000000 0.000000 0.739788 O\n0.000000 0.500000 0.748451 O\n0.500000 0.000000 0.748451 O\n0.500000 0.500000 0.740128 O\n0.250441 0.250441 0.249084 O\n0.250441 0.749559 0.249084 O\n0.749559 0.250441 0.249084 O\n0.749559 0.749559 0.249084 O\n0.250441 0.250441 0.750916 O\n0.250441 0.749559 0.750916 O\n0.749559 0.250441 0.750916 O\n0.749559 0.749559 0.750916 O\n0.000000 0.252579 0.000000 O\n0.000000 0.747421 0.000000 O\n0.500000 0.240363 0.000000 O\n0.500000 0.759637 0.000000 O\n0.000000 0.251067 0.500000 O\n0.000000 0.748933 0.500000 O\n0.500000 0.248960 0.500000 O\n0.500000 0.751040 0.500000 O\n0.252579 0.000000 0.000000 O\n0.240363 0.500000 0.000000 O\n0.747421 0.000000 0.000000 O\n0.759637 0.500000 0.000000 O\n0.251067 0.000000 0.500000 O\n0.248960 0.500000 0.500000 O\n0.748933 0.000000 0.500000 O\n0.751040 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Ti",
"density": 3.4872781811300735,
"density_atomic": 0.10204793617314639,
"volume": 627.1562404888832,
"volume_molar": 5.901286185525728,
"formula_full": "Mg30 Ti1 Si1 O32",
"formula_reduced": "Mg30TiSiO32",
"formula_anonymous": "ABC30D32",
"energy": -407.61069422,
"energy_per_atom": -6.3689170971875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.62669422,
"band_gap": 0.1644000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9980934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.394000Z",
"spacegroup": 123
}
]
}