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=updated_at&page=9",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=7",
"results": [
{
"id": "mp-555245",
"created_at": "2022-09-04T14:39:38.811590Z",
"structure_string": "Ba4 Nd1 Mn3 O12\n1.0\n10.066096 -2.957192 0.000000\n10.066096 2.957192 0.000000\n9.197340 0.000000 5.047793\nBa Nd Mn O\n4 1 3 12\ndirect\n0.130708 0.130708 0.130708 Ba\n0.869292 0.869292 0.869292 Ba\n0.279505 0.279505 0.279505 Ba\n0.720495 0.720495 0.720495 Ba\n0.000000 0.000000 0.000000 Nd\n0.586437 0.586437 0.586437 Mn\n0.500000 0.500000 0.500000 Mn\n0.413563 0.413563 0.413563 Mn\n0.225851 0.689336 0.225851 O\n0.165916 0.605487 0.605487 O\n0.834084 0.394513 0.394513 O\n0.310664 0.774149 0.774149 O\n0.774149 0.774149 0.310664 O\n0.605487 0.605487 0.165916 O\n0.689336 0.225851 0.225851 O\n0.605487 0.165916 0.605487 O\n0.774149 0.310664 0.774149 O\n0.394513 0.834084 0.394513 O\n0.394513 0.394513 0.834084 O\n0.225851 0.225851 0.689336 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-Nd-O",
"density": 5.8038192871964105,
"density_atomic": 0.06655150366609063,
"volume": 300.51913027158866,
"volume_molar": 9.04884251784142,
"formula_full": "Ba4 Nd1 Mn3 O12",
"formula_reduced": "Ba4NdMn3O12",
"formula_anonymous": "AB3C4D12",
"energy": -152.00888236999998,
"energy_per_atom": -7.600444118499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.76088237,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0034214,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.501000Z",
"spacegroup": 166
},
{
"id": "mp-1188211",
"created_at": "2022-09-04T14:39:46.559823Z",
"structure_string": "U4 Si10 Ru6\n1.0\n5.902889 5.582515 0.000000\n-5.902889 5.582515 0.000000\n0.000000 2.807679 4.970588\nU Si Ru\n4 10 6\ndirect\n0.867958 0.594587 0.763108 U\n0.405413 0.132042 0.736892 U\n0.132042 0.405413 0.236892 U\n0.594587 0.867958 0.263108 U\n0.064707 0.262968 0.834658 Si\n0.737032 0.935293 0.665342 Si\n0.935293 0.737032 0.165342 Si\n0.262968 0.064707 0.334658 Si\n0.204342 0.795658 0.750000 Si\n0.795658 0.204342 0.250000 Si\n0.513836 0.486164 0.750000 Si\n0.486164 0.513836 0.250000 Si\n0.778864 0.221136 0.750000 Si\n0.221136 0.778864 0.250000 Si\n0.255176 0.544227 0.635062 Ru\n0.455773 0.744824 0.864938 Ru\n0.744824 0.455773 0.364938 Ru\n0.544227 0.255176 0.135062 Ru\n0.999684 0.000316 0.750000 Ru\n0.000316 0.999684 0.250000 Ru\n",
"nsites": 20,
"nelements": 3,
"elements": [
"U",
"Si",
"Ru"
],
"chemical_system": "Ru-Si-U",
"density": 9.323753681112983,
"density_atomic": 0.061051693835556774,
"volume": 327.59123856366966,
"volume_molar": 9.864002751865796,
"formula_full": "U4 Si10 Ru6",
"formula_reduced": "U2Si5Ru3",
"formula_anonymous": "A2B3C5",
"energy": -166.49443171,
"energy_per_atom": -8.324721585499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.20443171,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.283407,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.503000Z",
"spacegroup": 15
},
{
"id": "mp-1224930",
"created_at": "2022-09-04T14:39:21.477651Z",
"structure_string": "Ga1 Fe7 N2\n1.0\n0.000000 3.698218 3.698218\n3.698218 0.000000 3.698218\n3.698218 3.698218 0.000000\nGa Fe N\n1 7 2\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ga",
"Fe",
"N"
],
"chemical_system": "Fe-Ga-N",
"density": 8.021225484751588,
"density_atomic": 0.0988535977868199,
"volume": 101.15969700531521,
"volume_molar": 6.091979346049587,
"formula_full": "Ga1 Fe7 N2",
"formula_reduced": "GaFe7N2",
"formula_anonymous": "AB2C7",
"energy": -80.36741602999999,
"energy_per_atom": -8.036741603,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.64541603,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.5843144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.505000Z",
"spacegroup": 225
},
{
"id": "mp-1111457",
"created_at": "2022-09-04T14:39:05.401532Z",
"structure_string": "Cs1 Rb2 Mo1 F6\n1.0\n6.882826 0.000000 0.000000\n3.441413 5.960702 0.000000\n3.441413 1.986901 5.619804\nCs Rb Mo F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Mo\n0.213348 0.786652 0.213348 F\n0.786652 0.786652 0.213348 F\n0.786652 0.213348 0.786652 F\n0.786652 0.213348 0.213348 F\n0.213348 0.786652 0.786652 F\n0.213348 0.213348 0.786652 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"Mo",
"F"
],
"chemical_system": "Cs-F-Mo-Rb",
"density": 3.700272537604832,
"density_atomic": 0.043372517418706895,
"volume": 230.5607466466063,
"volume_molar": 13.884692700365612,
"formula_full": "Cs1 Rb2 Mo1 F6",
"formula_reduced": "CsRb2MoF6",
"formula_anonymous": "ABC2D6",
"energy": -54.07515076,
"energy_per_atom": -5.407515076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.10115076000001,
"band_gap": 3.0636,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9994259,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.510000Z",
"spacegroup": 225
},
{
"id": "mp-772572",
"created_at": "2022-09-04T14:39:41.140956Z",
"structure_string": "Rb12 Co4 O14\n1.0\n9.542054 0.000000 0.000000\n0.000000 6.914675 0.000000\n0.000000 6.597987 9.672439\nRb Co O\n12 4 14\ndirect\n0.790921 0.590501 0.283960 Rb\n0.646507 0.952589 0.919112 Rb\n0.529524 0.200160 0.551932 Rb\n0.029524 0.799840 0.948068 Rb\n0.290921 0.409499 0.216040 Rb\n0.146507 0.047411 0.580888 Rb\n0.853493 0.952589 0.419112 Rb\n0.709079 0.590501 0.783960 Rb\n0.970476 0.200160 0.051932 Rb\n0.470476 0.799840 0.448068 Rb\n0.353493 0.047411 0.080888 Rb\n0.209079 0.409499 0.716040 Rb\n0.860689 0.320757 0.629833 Co\n0.360689 0.679243 0.870167 Co\n0.639311 0.320757 0.129833 Co\n0.139311 0.679243 0.370167 Co\n0.000000 0.500000 0.500000 O\n0.090367 0.748048 0.202377 O\n0.293810 0.497059 0.429216 O\n0.333055 0.943610 0.864408 O\n0.833055 0.056390 0.635592 O\n0.793810 0.502941 0.070784 O\n0.590367 0.251952 0.297623 O\n0.500000 0.500000 0.000000 O\n0.409633 0.748048 0.702377 O\n0.206190 0.497059 0.929216 O\n0.166945 0.943610 0.364408 O\n0.666945 0.056390 0.135592 O\n0.706190 0.502941 0.570784 O\n0.909633 0.251952 0.797623 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Rb",
"Co",
"O"
],
"chemical_system": "Co-O-Rb",
"density": 3.8647796850125005,
"density_atomic": 0.047007982541946755,
"volume": 638.1894813977609,
"volume_molar": 12.81088962842906,
"formula_full": "Rb12 Co4 O14",
"formula_reduced": "Rb6Co2O7",
"formula_anonymous": "A2B6C7",
"energy": -154.31768154999995,
"energy_per_atom": -5.143922718333331,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.14768155,
"band_gap": 0.9577,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0017128,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.519000Z",
"spacegroup": 14
},
{
"id": "mp-1221421",
"created_at": "2022-09-04T14:39:47.152533Z",
"structure_string": "Na1 Nb6 S8\n1.0\n4.813799 -8.337744 0.000000\n4.813799 8.337744 0.000000\n0.000000 0.000000 3.432087\nNa Nb S\n1 6 8\ndirect\n0.000000 0.000000 0.500000 Na\n0.487364 0.374934 0.749701 Nb\n0.625066 0.112430 0.749701 Nb\n0.887570 0.512636 0.749701 Nb\n0.512636 0.625066 0.250299 Nb\n0.374934 0.887570 0.250299 Nb\n0.112430 0.487364 0.250299 Nb\n0.333333 0.666667 0.750119 S\n0.666667 0.333333 0.249881 S\n0.340747 0.054318 0.750686 S\n0.945682 0.286429 0.750686 S\n0.713571 0.659253 0.750686 S\n0.659253 0.945682 0.249314 S\n0.054318 0.713571 0.249314 S\n0.286429 0.340747 0.249314 S\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Na",
"Nb",
"S"
],
"chemical_system": "Na-Nb-S",
"density": 5.044554357473851,
"density_atomic": 0.054446061106441436,
"volume": 275.50202338191497,
"volume_molar": 11.060746429804688,
"formula_full": "Na1 Nb6 S8",
"formula_reduced": "Na(Nb3S4)2",
"formula_anonymous": "AB6C8",
"energy": -115.42185107,
"energy_per_atom": -7.694790071333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.39785107,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044505,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.520000Z",
"spacegroup": 147
},
{
"id": "mp-1228693",
"created_at": "2022-09-04T14:39:07.166982Z",
"structure_string": "Ba12 Ca12 Mo8 N32\n1.0\n0.000000 -9.705864 0.000000\n-10.360194 0.000000 0.000000\n0.000000 0.000000 -11.902643\nBa Ca Mo N\n12 12 8 32\ndirect\n0.314309 0.762381 0.616651 Ba\n0.185691 0.262381 0.383349 Ba\n0.814309 0.237619 0.883349 Ba\n0.685691 0.737619 0.116651 Ba\n0.681116 0.232805 0.379663 Ba\n0.818884 0.732805 0.620337 Ba\n0.181116 0.767195 0.120337 Ba\n0.318884 0.267195 0.879663 Ba\n0.628452 0.028493 0.647610 Ba\n0.871548 0.528493 0.352390 Ba\n0.128452 0.971507 0.852390 Ba\n0.371548 0.471507 0.147610 Ba\n0.967635 0.121741 0.599906 Ca\n0.532365 0.621741 0.400094 Ca\n0.467635 0.878259 0.900094 Ca\n0.032365 0.378259 0.099906 Ca\n0.031322 0.881011 0.395880 Ca\n0.468678 0.381011 0.604120 Ca\n0.531322 0.118989 0.104120 Ca\n0.968678 0.618989 0.895880 Ca\n0.386290 0.955126 0.364823 Ca\n0.113710 0.455126 0.635177 Ca\n0.886290 0.044874 0.135177 Ca\n0.613710 0.544874 0.864823 Ca\n0.293071 0.098727 0.611314 Mo\n0.206929 0.598727 0.388686 Mo\n0.793071 0.901273 0.888686 Mo\n0.706929 0.401273 0.111314 Mo\n0.704289 0.905243 0.379607 Mo\n0.795711 0.405243 0.620393 Mo\n0.204289 0.094757 0.120393 Mo\n0.295711 0.594757 0.879607 Mo\n0.374896 0.999521 0.727113 N\n0.125104 0.499521 0.272887 N\n0.874896 0.000479 0.772887 N\n0.625104 0.500479 0.227113 N\n0.611370 0.003950 0.270558 N\n0.888630 0.503950 0.729442 N\n0.111370 0.996050 0.229442 N\n0.388630 0.496050 0.770558 N\n0.186168 0.232043 0.674000 N\n0.313832 0.732043 0.326000 N\n0.686168 0.767957 0.826000 N\n0.813832 0.267957 0.174000 N\n0.814974 0.779365 0.314259 N\n0.685026 0.279365 0.685741 N\n0.314974 0.220635 0.185741 N\n0.185026 0.720635 0.814259 N\n0.174725 0.992201 0.526907 N\n0.325275 0.492201 0.473093 N\n0.674725 0.007799 0.973093 N\n0.825275 0.507799 0.026907 N\n0.824139 0.010343 0.465301 N\n0.675861 0.510343 0.534699 N\n0.324139 0.989657 0.034699 N\n0.175861 0.489657 0.965301 N\n0.428166 0.163298 0.512479 N\n0.071834 0.663298 0.487521 N\n0.928166 0.836702 0.987521 N\n0.571834 0.336702 0.012479 N\n0.567612 0.836140 0.476070 N\n0.932388 0.336140 0.523930 N\n0.067612 0.163860 0.023930 N\n0.432388 0.663860 0.976070 N\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Mo",
"N"
],
"chemical_system": "Ba-Ca-Mo-N",
"density": 4.640310677792296,
"density_atomic": 0.053472990961565006,
"volume": 1196.865910231233,
"volume_molar": 11.262023409778141,
"formula_full": "Ba12 Ca12 Mo8 N32",
"formula_reduced": "Ba3Ca3(MoN4)2",
"formula_anonymous": "A2B3C3D8",
"energy": -471.75710996,
"energy_per_atom": -7.371204843125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.20510996,
"band_gap": 2.2313,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0046267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.520000Z",
"spacegroup": 19
},
{
"id": "mp-1186368",
"created_at": "2022-09-04T14:39:31.235188Z",
"structure_string": "P1 Pt3\n1.0\n-1.950266 1.950266 4.081242\n1.950266 -1.950266 4.081242\n1.950266 1.950266 -4.081242\nP Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 P\n0.750000 0.250000 0.500000 Pt\n0.250000 0.750000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n",
"nsites": 4,
"nelements": 2,
"elements": [
"P",
"Pt"
],
"chemical_system": "P-Pt",
"density": 16.479685155819215,
"density_atomic": 0.06441988624495197,
"volume": 62.09262749689263,
"volume_molar": 9.348263573613346,
"formula_full": "P1 Pt3",
"formula_reduced": "PPt3",
"formula_anonymous": "AB3",
"energy": -23.02707996,
"energy_per_atom": -5.75676999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.02707996,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011395,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.521000Z",
"spacegroup": 139
},
{
"id": "mp-581301",
"created_at": "2022-09-04T14:39:13.457662Z",
"structure_string": "Li8 Mg4 Mn12 O32\n1.0\n8.329952 0.000000 0.000000\n0.000000 8.329952 0.000000\n0.000000 0.000000 8.329952\nLi Mg Mn O\n8 4 12 32\ndirect\n0.496742 0.996742 0.503258 Li\n0.246742 0.246742 0.246742 Li\n0.253258 0.753258 0.746742 Li\n0.746742 0.253258 0.753258 Li\n0.996742 0.503258 0.496742 Li\n0.753258 0.746742 0.253258 Li\n0.503258 0.496742 0.996742 Li\n0.003258 0.003258 0.003258 Li\n0.375000 0.125000 0.875000 Mg\n0.125000 0.875000 0.375000 Mg\n0.875000 0.375000 0.125000 Mg\n0.625000 0.625000 0.625000 Mg\n0.125000 0.380136 0.869864 Mn\n0.375000 0.619864 0.369864 Mn\n0.630136 0.875000 0.880136 Mn\n0.619864 0.369864 0.375000 Mn\n0.380136 0.869864 0.125000 Mn\n0.880136 0.630136 0.875000 Mn\n0.875000 0.880136 0.630136 Mn\n0.625000 0.119864 0.130136 Mn\n0.119864 0.130136 0.625000 Mn\n0.130136 0.625000 0.119864 Mn\n0.369864 0.375000 0.619864 Mn\n0.869864 0.125000 0.380136 Mn\n0.124964 0.392664 0.099211 O\n0.607336 0.599211 0.375036 O\n0.392664 0.099211 0.124964 O\n0.624964 0.107336 0.900789 O\n0.099211 0.124964 0.392664 O\n0.365646 0.634354 0.134354 O\n0.150789 0.857336 0.125036 O\n0.875036 0.892664 0.400789 O\n0.400789 0.875036 0.892664 O\n0.599211 0.375036 0.607336 O\n0.384354 0.384354 0.384354 O\n0.374964 0.849211 0.357336 O\n0.900789 0.624964 0.107336 O\n0.857336 0.125036 0.150789 O\n0.892664 0.400789 0.875036 O\n0.142664 0.625036 0.349211 O\n0.650789 0.642664 0.874964 O\n0.615646 0.884354 0.115646 O\n0.357336 0.374964 0.849211 O\n0.874964 0.650789 0.642664 O\n0.625036 0.349211 0.142664 O\n0.634354 0.134354 0.365646 O\n0.849211 0.357336 0.374964 O\n0.884354 0.115646 0.615646 O\n0.115646 0.615646 0.884354 O\n0.375036 0.607336 0.599211 O\n0.107336 0.900789 0.624964 O\n0.349211 0.142664 0.625036 O\n0.134354 0.365646 0.634354 O\n0.642664 0.874964 0.650789 O\n0.865646 0.865646 0.865646 O\n0.125036 0.150789 0.857336 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Mn",
"O"
],
"chemical_system": "Li-Mg-Mn-O",
"density": 3.8036870434954486,
"density_atomic": 0.09688588940770985,
"volume": 577.999545055977,
"volume_molar": 6.215704677755457,
"formula_full": "Li8 Mg4 Mn12 O32",
"formula_reduced": "Li2MgMn3O8",
"formula_anonymous": "AB2C3D8",
"energy": -414.18271582,
"energy_per_atom": -7.396119925357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.18271582,
"band_gap": 1.8037000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0008589,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.521000Z",
"spacegroup": 212
},
{
"id": "mp-1194122",
"created_at": "2022-09-04T14:39:36.302318Z",
"structure_string": "Sm4 Sn16 Rh8\n1.0\n4.515580 0.000000 0.000000\n0.000000 7.237900 0.000000\n0.000000 0.000000 18.589608\nSm Sn Rh\n4 16 8\ndirect\n0.250000 0.998736 0.857636 Sm\n0.250000 0.501264 0.357636 Sm\n0.750000 0.001264 0.142364 Sm\n0.750000 0.498736 0.642364 Sm\n0.250000 0.301950 0.181950 Sn\n0.250000 0.198050 0.681950 Sn\n0.750000 0.698050 0.818050 Sn\n0.750000 0.801950 0.318050 Sn\n0.250000 0.722959 0.194138 Sn\n0.250000 0.777041 0.694138 Sn\n0.750000 0.277041 0.805862 Sn\n0.750000 0.222959 0.305862 Sn\n0.250000 0.865751 0.031859 Sn\n0.250000 0.634249 0.531859 Sn\n0.750000 0.134249 0.968141 Sn\n0.750000 0.365751 0.468141 Sn\n0.250000 0.517075 0.932191 Sn\n0.250000 0.982925 0.432191 Sn\n0.750000 0.482925 0.067809 Sn\n0.750000 0.017075 0.567809 Sn\n0.250000 0.248960 0.035320 Rh\n0.250000 0.251040 0.535320 Rh\n0.750000 0.751040 0.964680 Rh\n0.750000 0.748960 0.464680 Rh\n0.250000 0.018538 0.285836 Rh\n0.250000 0.481462 0.785836 Rh\n0.750000 0.981462 0.714164 Rh\n0.750000 0.518538 0.214164 Rh\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sm",
"Sn",
"Rh"
],
"chemical_system": "Rh-Sm-Sn",
"density": 9.084886587073497,
"density_atomic": 0.04608522159686159,
"volume": 607.5700415403189,
"volume_molar": 13.067401113267316,
"formula_full": "Sm4 Sn16 Rh8",
"formula_reduced": "Sm(Sn2Rh)2",
"formula_anonymous": "AB2C4",
"energy": -159.34404185,
"energy_per_atom": -5.6908586375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.34404185,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002352,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.522000Z",
"spacegroup": 62
},
{
"id": "mp-1219127",
"created_at": "2022-09-04T14:39:09.342429Z",
"structure_string": "Re3 Hg1 O9\n1.0\n3.719872 -6.443008 0.000000\n3.719872 6.443008 0.000000\n0.000000 0.000000 3.789363\nRe Hg O\n3 1 9\ndirect\n0.500000 0.500000 0.496250 Re\n0.500000 0.000000 0.496250 Re\n0.000000 0.500000 0.496250 Re\n0.000000 0.000000 0.744036 Hg\n0.574810 0.787405 0.501667 O\n0.212595 0.787405 0.501667 O\n0.212595 0.425190 0.501667 O\n0.787405 0.574810 0.501667 O\n0.787405 0.212595 0.501667 O\n0.425190 0.212595 0.501667 O\n0.500000 0.500000 0.998403 O\n0.500000 0.000000 0.998403 O\n0.000000 0.500000 0.998403 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Re",
"Hg",
"O"
],
"chemical_system": "Hg-O-Re",
"density": 8.257010681031037,
"density_atomic": 0.07156991140636096,
"volume": 181.64057694843802,
"volume_molar": 8.414347093162347,
"formula_full": "Re3 Hg1 O9",
"formula_reduced": "Re3HgO9",
"formula_anonymous": "AB3C9",
"energy": -106.68709585,
"energy_per_atom": -8.206699680769232,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.50409585,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0978909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.522000Z",
"spacegroup": 183
},
{
"id": "mp-546672",
"created_at": "2022-09-04T14:39:35.822698Z",
"structure_string": "La1 Bi2 I1 O4\n1.0\n4.037423 0.000000 0.000000\n0.000000 4.037423 0.000000\n0.000000 0.000000 9.790259\nLa Bi I O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.737268 Bi\n0.500000 0.500000 0.262732 Bi\n0.000000 0.000000 0.500000 I\n0.000000 0.500000 0.153776 O\n0.000000 0.500000 0.846224 O\n0.500000 0.000000 0.846224 O\n0.500000 0.000000 0.153776 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"La",
"Bi",
"I",
"O"
],
"chemical_system": "Bi-I-La-O",
"density": 7.780607084812007,
"density_atomic": 0.050128799065425604,
"volume": 159.5889019714755,
"volume_molar": 12.013335392575838,
"formula_full": "La1 Bi2 I1 O4",
"formula_reduced": "LaBi2IO4",
"formula_anonymous": "ABC2D4",
"energy": -52.445726920000006,
"energy_per_atom": -6.555715865000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.31872692,
"band_gap": 1.2225,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.44e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.525000Z",
"spacegroup": 123
}
]
}