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=band_gap&page=156",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=154",
"results": [
{
"id": "mp-972046",
"created_at": "2022-09-04T14:45:24.427316Z",
"structure_string": "Yb2 Hg1 Bi1\n1.0\n0.000000 3.874706 3.874706\n3.874706 0.000000 3.874706\n3.874706 3.874706 0.000000\nYb Hg Bi\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Bi\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Hg",
"Bi"
],
"chemical_system": "Bi-Hg-Yb",
"density": 10.785089479749024,
"density_atomic": 0.034380622032987154,
"volume": 116.3446081970862,
"volume_molar": 17.516090180747575,
"formula_full": "Yb2 Hg1 Bi1",
"formula_reduced": "Yb2HgBi",
"formula_anonymous": "ABC2",
"energy": -10.07787061,
"energy_per_atom": -2.5194676525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.07787061,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0436824,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.482000Z",
"spacegroup": 225
},
{
"id": "mp-1216722",
"created_at": "2022-09-04T14:45:24.187004Z",
"structure_string": "Ti1 Mo1 O4\n1.0\n3.318616 -3.341758 0.000000\n3.318616 3.341758 0.000000\n0.000000 0.000000 3.097561\nTi Mo O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Mo\n0.206824 0.793176 0.500000 O\n0.793176 0.206824 0.500000 O\n0.307767 0.307767 0.000000 O\n0.692233 0.692233 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ti",
"Mo",
"O"
],
"chemical_system": "Mo-O-Ti",
"density": 5.0225282938094775,
"density_atomic": 0.08733119199533353,
"volume": 68.70397463853013,
"volume_molar": 6.8957501007449755,
"formula_full": "Ti1 Mo1 O4",
"formula_reduced": "TiMoO4",
"formula_anonymous": "ABC4",
"energy": -54.79881546,
"energy_per_atom": -9.13313591,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.84881546,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.000118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.543000Z",
"spacegroup": 65
},
{
"id": "mp-776011",
"created_at": "2022-09-04T14:45:24.204190Z",
"structure_string": "Cr2 Fe3 Ni1 P6 O24\n1.0\n7.205074 -4.314008 0.000000\n7.205074 4.314008 0.000000\n4.622080 0.000000 7.011428\nCr Fe Ni P O\n2 3 1 6 24\ndirect\n0.999029 0.999029 0.999029 Cr\n0.499448 0.499448 0.499448 Cr\n0.145771 0.145771 0.145771 Fe\n0.353070 0.353070 0.353070 Fe\n0.646774 0.646774 0.646774 Fe\n0.856568 0.856568 0.856568 Ni\n0.750809 0.049068 0.452103 P\n0.049068 0.452103 0.750809 P\n0.452103 0.750809 0.049068 P\n0.549723 0.249028 0.950175 P\n0.950175 0.549723 0.249028 P\n0.249028 0.950175 0.549723 P\n0.326606 0.104221 0.502554 O\n0.502554 0.326606 0.104221 O\n0.903171 0.063406 0.246863 O\n0.104221 0.502554 0.326606 O\n0.823361 0.011865 0.603731 O\n0.595344 0.253604 0.433651 O\n0.063406 0.246863 0.903171 O\n0.253604 0.433651 0.595344 O\n0.394770 0.173871 0.994994 O\n0.433651 0.595344 0.253604 O\n0.752003 0.098075 0.937362 O\n0.994994 0.394770 0.173871 O\n0.011865 0.603731 0.823361 O\n0.246863 0.903171 0.063406 O\n0.561823 0.404544 0.746905 O\n0.603731 0.823361 0.011865 O\n0.746905 0.561823 0.404544 O\n0.937362 0.752003 0.098075 O\n0.404544 0.746905 0.561823 O\n0.173871 0.994994 0.394770 O\n0.894608 0.495728 0.675374 O\n0.098075 0.937362 0.752003 O\n0.495728 0.675374 0.894608 O\n0.675374 0.894608 0.495728 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Cr",
"Fe",
"Ni",
"P",
"O"
],
"chemical_system": "Cr-Fe-Ni-O-P",
"density": 3.4289351780067783,
"density_atomic": 0.08259364538262004,
"volume": 435.86888353489945,
"volume_molar": 7.2912882487533635,
"formula_full": "Cr2 Fe3 Ni1 P6 O24",
"formula_reduced": "Cr2Fe3Ni(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -284.8578881,
"energy_per_atom": -7.9127191138888895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.0628881,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0938819,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.765000Z",
"spacegroup": 146
},
{
"id": "mp-1189286",
"created_at": "2022-09-04T14:45:24.204524Z",
"structure_string": "Cr12 C4\n1.0\n4.525270 0.000000 0.000000\n0.000000 5.186038 0.000000\n0.000000 0.000000 6.658821\nCr C\n12 4\ndirect\n0.342321 0.678002 0.059638 Cr\n0.157679 0.178002 0.440362 Cr\n0.657679 0.321998 0.559638 Cr\n0.842321 0.821998 0.940362 Cr\n0.657679 0.321998 0.940362 Cr\n0.842321 0.821998 0.559638 Cr\n0.342321 0.678002 0.440362 Cr\n0.157679 0.178002 0.059638 Cr\n0.841525 0.530907 0.250000 Cr\n0.658475 0.030907 0.250000 Cr\n0.158475 0.469093 0.750000 Cr\n0.341525 0.969093 0.750000 Cr\n0.067853 0.873883 0.250000 C\n0.432147 0.373883 0.250000 C\n0.932147 0.126117 0.750000 C\n0.567853 0.626117 0.750000 C\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Cr",
"C"
],
"chemical_system": "C-Cr",
"density": 7.140658339041648,
"density_atomic": 0.10238644194700494,
"volume": 156.27069068658108,
"volume_molar": 5.8817755998563275,
"formula_full": "Cr12 C4",
"formula_reduced": "Cr3C",
"formula_anonymous": "AB3",
"energy": -153.89282213,
"energy_per_atom": -9.618301383125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.89282213,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006902,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.611000Z",
"spacegroup": 62
},
{
"id": "mp-13909",
"created_at": "2022-09-04T14:45:24.219805Z",
"structure_string": "K8 Sn46\n1.0\n12.654073 0.000000 0.000000\n0.000000 12.654073 0.000000\n0.000000 0.000000 12.654073\nK Sn\n8 46\ndirect\n0.000000 0.250000 0.500000 K\n0.000000 0.750000 0.500000 K\n0.500000 0.000000 0.750000 K\n0.500000 0.000000 0.250000 K\n0.750000 0.500000 0.000000 K\n0.250000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.683766 0.683766 0.316234 Sn\n0.316234 0.683766 0.683766 Sn\n0.816234 0.816234 0.183766 Sn\n0.183766 0.816234 0.816234 Sn\n0.816234 0.183766 0.816234 Sn\n0.316234 0.316234 0.316234 Sn\n0.816234 0.816234 0.816234 Sn\n0.316234 0.683766 0.316234 Sn\n0.316234 0.316234 0.683766 Sn\n0.683766 0.316234 0.316234 Sn\n0.183766 0.183766 0.816234 Sn\n0.816234 0.183766 0.183766 Sn\n0.183766 0.816234 0.183766 Sn\n0.683766 0.683766 0.683766 Sn\n0.000000 0.307870 0.117585 Sn\n0.500000 0.382415 0.807870 Sn\n0.500000 0.617585 0.192130 Sn\n0.617585 0.807870 0.500000 Sn\n0.382415 0.807870 0.500000 Sn\n0.192130 0.500000 0.617585 Sn\n0.807870 0.500000 0.617585 Sn\n0.117585 0.000000 0.307870 Sn\n0.307870 0.117585 0.000000 Sn\n0.692130 0.882415 0.000000 Sn\n0.117585 0.000000 0.692130 Sn\n0.692130 0.117585 0.000000 Sn\n0.882415 0.000000 0.307870 Sn\n0.882415 0.000000 0.692130 Sn\n0.307870 0.882415 0.000000 Sn\n0.000000 0.692130 0.882415 Sn\n0.000000 0.307870 0.882415 Sn\n0.000000 0.692130 0.117585 Sn\n0.807870 0.500000 0.382415 Sn\n0.192130 0.500000 0.382415 Sn\n0.617585 0.192130 0.500000 Sn\n0.382415 0.192130 0.500000 Sn\n0.500000 0.617585 0.807870 Sn\n0.500000 0.382415 0.192130 Sn\n0.683766 0.316234 0.683766 Sn\n0.183766 0.183766 0.183766 Sn\n0.500000 0.250000 0.000000 Sn\n0.500000 0.750000 0.000000 Sn\n0.000000 0.500000 0.750000 Sn\n0.000000 0.500000 0.250000 Sn\n0.750000 0.000000 0.500000 Sn\n0.250000 0.000000 0.500000 Sn\n",
"nsites": 54,
"nelements": 2,
"elements": [
"K",
"Sn"
],
"chemical_system": "K-Sn",
"density": 4.73143882327974,
"density_atomic": 0.026650339950366,
"volume": 2026.2405695601042,
"volume_molar": 22.596862821321334,
"formula_full": "K8 Sn46",
"formula_reduced": "K4Sn23",
"formula_anonymous": "A4B23",
"energy": -199.83113493,
"energy_per_atom": -3.7005765727777775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.83113493,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037468,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.126000Z",
"spacegroup": 223
},
{
"id": "mp-1183247",
"created_at": "2022-09-04T14:45:24.231218Z",
"structure_string": "Ac2 Sc6\n1.0\n3.484861 -6.035956 0.000000\n3.484861 6.035956 0.000000\n0.000000 0.000000 5.574696\nAc Sc\n2 6\ndirect\n0.333333 0.666667 0.750000 Ac\n0.666667 0.333333 0.250000 Ac\n0.159062 0.318124 0.250000 Sc\n0.681876 0.840938 0.250000 Sc\n0.159062 0.840938 0.250000 Sc\n0.840938 0.681876 0.750000 Sc\n0.318124 0.159062 0.750000 Sc\n0.840938 0.159062 0.750000 Sc\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ac",
"Sc"
],
"chemical_system": "Ac-Sc",
"density": 5.124438034844145,
"density_atomic": 0.034112007346677416,
"volume": 234.52152547625482,
"volume_molar": 17.654020470849158,
"formula_full": "Ac2 Sc6",
"formula_reduced": "AcSc3",
"formula_anonymous": "AB3",
"energy": -45.25076928,
"energy_per_atom": -5.65634616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.25076928,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6395013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.041000Z",
"spacegroup": 194
},
{
"id": "mp-1367072",
"created_at": "2022-09-04T14:45:24.261534Z",
"structure_string": "Zn4 Cu2 Ir2 O12\n1.0\n5.196745 0.000000 0.000000\n0.000000 5.130036 0.000000\n0.000000 5.051853 7.732991\nZn Cu Ir O\n4 2 2 12\ndirect\n0.944292 0.242100 0.750859 Zn\n0.444292 0.757900 0.749141 Zn\n0.555708 0.242100 0.250859 Zn\n0.055708 0.757900 0.249141 Zn\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.427439 0.603213 0.262404 O\n0.183577 0.889055 0.928738 O\n0.183048 0.246741 0.576185 O\n0.683048 0.753259 0.923815 O\n0.683577 0.110945 0.571262 O\n0.927439 0.396787 0.237596 O\n0.072561 0.603213 0.762404 O\n0.316423 0.889055 0.428738 O\n0.316952 0.246741 0.076185 O\n0.816423 0.110945 0.071262 O\n0.816952 0.753259 0.423815 O\n0.572561 0.396787 0.737596 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Zn",
"Cu",
"Ir",
"O"
],
"chemical_system": "Cu-Ir-O-Zn",
"density": 7.774039589829169,
"density_atomic": 0.09701316452022547,
"volume": 206.15758798209666,
"volume_molar": 6.2075500678513515,
"formula_full": "Zn4 Cu2 Ir2 O12",
"formula_reduced": "Zn2CuIrO6",
"formula_anonymous": "ABC2D6",
"energy": -115.4676437,
"energy_per_atom": -5.773382185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.2236437,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2431435,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.747000Z",
"spacegroup": 14
},
{
"id": "mp-1245998",
"created_at": "2022-09-04T14:45:24.234713Z",
"structure_string": "Na24 Ni8 N16\n1.0\n9.317830 0.000000 0.000000\n6.211886 8.784934 0.000000\n-6.211886 4.392467 7.607976\nNa Ni N\n24 8 16\ndirect\n0.190995 0.062498 0.953481 Na\n0.809005 0.753493 0.546519 Na\n0.809005 0.437502 0.762486 Na\n0.190995 0.746507 0.737514 Na\n0.284033 0.762486 0.300012 Na\n0.715967 0.737514 0.015979 Na\n0.284033 0.953481 0.484021 Na\n0.715967 0.546519 0.199988 Na\n0.684009 0.015979 0.746507 Na\n0.684009 0.300012 0.437502 Na\n0.315991 0.199988 0.753493 Na\n0.315991 0.484021 0.062498 Na\n0.809005 0.937502 0.046519 Na\n0.190995 0.246507 0.453481 Na\n0.190995 0.562498 0.237514 Na\n0.809005 0.253493 0.262486 Na\n0.715967 0.237514 0.699988 Na\n0.284033 0.262486 0.984021 Na\n0.715967 0.046519 0.515979 Na\n0.284033 0.453481 0.800012 Na\n0.315991 0.984021 0.253493 Na\n0.315991 0.699988 0.562498 Na\n0.684009 0.800012 0.246507 Na\n0.684009 0.515979 0.937502 Na\n0.203132 0.000000 0.703132 Ni\n0.796868 0.703132 0.796868 Ni\n0.796868 0.500000 0.500000 Ni\n0.203132 0.796868 0.000000 Ni\n0.796868 0.000000 0.296868 Ni\n0.203132 0.296868 0.203132 Ni\n0.203132 0.500000 0.500000 Ni\n0.796868 0.203132 0.000000 Ni\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.933054 0.750000 N\n0.500000 0.566946 0.250000 N\n0.000000 0.250000 0.683054 N\n0.000000 0.750000 0.816946 N\n0.633892 0.683054 0.566946 N\n0.366108 0.816946 0.933054 N\n0.500000 0.066946 0.250000 N\n0.500000 0.433054 0.750000 N\n0.000000 0.750000 0.316946 N\n0.000000 0.250000 0.183054 N\n0.366108 0.316946 0.433054 N\n0.633892 0.183054 0.066946 N\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Na",
"Ni",
"N"
],
"chemical_system": "N-Na-Ni",
"density": 3.3207687220293933,
"density_atomic": 0.07707593782957692,
"volume": 622.76245157254,
"volume_molar": 7.813256548776083,
"formula_full": "Na24 Ni8 N16",
"formula_reduced": "Na3NiN2",
"formula_anonymous": "AB2C3",
"energy": -197.21698573,
"energy_per_atom": -4.108687202708333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.44098573,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.227196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.524000Z",
"spacegroup": 206
},
{
"id": "mp-25830",
"created_at": "2022-09-04T14:45:24.244393Z",
"structure_string": "Mn4 P6 O22\n1.0\n4.237227 5.913681 0.000000\n-4.237227 5.913681 0.000000\n0.000000 3.714166 8.097674\nMn P O\n4 6 22\ndirect\n0.882412 0.362777 0.456902 Mn\n0.362777 0.882412 0.956902 Mn\n0.637223 0.117588 0.043098 Mn\n0.117588 0.637223 0.543098 Mn\n0.669764 0.548669 0.786342 P\n0.036073 0.963927 0.750000 P\n0.548669 0.669764 0.286342 P\n0.451331 0.330236 0.713658 P\n0.330236 0.451331 0.213658 P\n0.963927 0.036073 0.250000 P\n0.531541 0.842988 0.129387 O\n0.374409 0.711290 0.436942 O\n0.865620 0.984343 0.907144 O\n0.753858 0.610186 0.319560 O\n0.288710 0.625591 0.063058 O\n0.015657 0.134380 0.592856 O\n0.610186 0.753858 0.819560 O\n0.039302 0.761997 0.725244 O\n0.157012 0.468459 0.370613 O\n0.711290 0.374409 0.936942 O\n0.761997 0.039302 0.225244 O\n0.246142 0.389814 0.680440 O\n0.238003 0.960698 0.774756 O\n0.524423 0.475577 0.250000 O\n0.134380 0.015657 0.092856 O\n0.468459 0.157012 0.870613 O\n0.625591 0.288710 0.563058 O\n0.960698 0.238003 0.274756 O\n0.842988 0.531541 0.629387 O\n0.389814 0.246142 0.180440 O\n0.984343 0.865620 0.407144 O\n0.475577 0.524423 0.750000 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.09990638619135,
"density_atomic": 0.07885333557084721,
"volume": 405.8166946057598,
"volume_molar": 7.637141430230682,
"formula_full": "Mn4 P6 O22",
"formula_reduced": "Mn2P3O11",
"formula_anonymous": "A2B3C11",
"energy": -253.86423097,
"energy_per_atom": -7.9332572178125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.07823097,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0036544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.681000Z",
"spacegroup": 15
},
{
"id": "mp-1185134",
"created_at": "2022-09-04T14:45:24.254587Z",
"structure_string": "La1 Yb1 Cu2\n1.0\n0.000000 3.529705 3.529705\n3.529705 0.000000 3.529705\n3.529705 3.529705 0.000000\nLa Yb Cu\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Yb\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Yb",
"Cu"
],
"chemical_system": "Cu-La-Yb",
"density": 8.28906334281155,
"density_atomic": 0.04547940405744216,
"volume": 87.95190005013814,
"volume_molar": 13.241468055284573,
"formula_full": "La1 Yb1 Cu2",
"formula_reduced": "LaYbCu2",
"formula_anonymous": "ABC2",
"energy": -15.57012754,
"energy_per_atom": -3.892531885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.57012754,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033435,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.838000Z",
"spacegroup": 225
},
{
"id": "mp-20738",
"created_at": "2022-09-04T14:45:24.259791Z",
"structure_string": "Fe1 Si2\n1.0\n2.704910 0.000000 0.000000\n0.000000 2.704910 0.000000\n0.000000 0.000000 5.137756\nFe Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.727816 Si\n0.500000 0.500000 0.272184 Si\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Fe",
"Si"
],
"chemical_system": "Fe-Si",
"density": 4.948231888288199,
"density_atomic": 0.07980721224117095,
"volume": 37.590587564119424,
"volume_molar": 7.54586031874109,
"formula_full": "Fe1 Si2",
"formula_reduced": "FeSi2",
"formula_anonymous": "AB2",
"energy": -20.33162589,
"energy_per_atom": -6.7772086300000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.47362589,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0712592,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.483000Z",
"spacegroup": 123
},
{
"id": "mp-645418",
"created_at": "2022-09-04T14:45:24.276100Z",
"structure_string": "Fe2 Cl6\n1.0\n3.865541 0.000000 0.000000\n0.696606 7.491709 0.000000\n1.542194 1.463376 7.370070\nFe Cl\n2 6\ndirect\n0.147554 0.702089 0.222014 Fe\n0.225585 0.326475 0.529753 Fe\n0.315629 0.259822 0.797732 Cl\n0.998923 0.606043 0.531729 Cl\n0.226232 0.750791 0.933685 Cl\n0.012508 0.086603 0.507126 Cl\n0.443888 0.423968 0.239165 Cl\n0.607427 0.856495 0.240690 Cl\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Fe",
"Cl"
],
"chemical_system": "Cl-Fe",
"density": 2.523933200322172,
"density_atomic": 0.03748238269445887,
"volume": 213.4336033334045,
"volume_molar": 16.06659002734709,
"formula_full": "Fe2 Cl6",
"formula_reduced": "FeCl3",
"formula_anonymous": "AB3",
"energy": -36.14883591,
"energy_per_atom": -4.51860448875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.46483591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.2591027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.406000Z",
"spacegroup": 1
}
]
}