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_theoretical&page=36",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=34",
"results": [
{
"id": "mp-1183896",
"created_at": "2022-09-04T14:39:16.129235Z",
"structure_string": "Eu2 Ag1 Ge1\n1.0\n0.000000 3.758264 3.758264\n3.758264 0.000000 3.758264\n3.758264 3.758264 0.000000\nEu Ag Ge\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Eu",
"Ag",
"Ge"
],
"chemical_system": "Ag-Eu-Ge",
"density": 7.576939835838615,
"density_atomic": 0.0376762911089138,
"volume": 106.16756273691821,
"volume_molar": 15.983900173696309,
"formula_full": "Eu2 Ag1 Ge1",
"formula_reduced": "Eu2AgGe",
"formula_anonymous": "ABC2",
"energy": -29.94179801,
"energy_per_atom": -7.4854495025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.94179801,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.7159599,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.421000Z",
"spacegroup": 225
},
{
"id": "mp-1225409",
"created_at": "2022-09-04T14:39:16.134446Z",
"structure_string": "Dy6 Mn1 Si2 S14\n1.0\n4.961237 -8.593115 0.000000\n4.961237 8.593115 0.000000\n0.000000 0.000000 5.615169\nDy Mn Si S\n6 1 2 14\ndirect\n0.977297 0.433200 0.750534 Dy\n0.455903 0.022703 0.750534 Dy\n0.566800 0.544097 0.750534 Dy\n0.689077 0.899901 0.250012 Dy\n0.210825 0.310923 0.250012 Dy\n0.100099 0.789175 0.250012 Dy\n0.333333 0.666667 0.511888 Mn\n0.666667 0.333333 0.165094 Si\n0.000000 0.000000 0.662896 Si\n0.666667 0.333333 0.540626 S\n0.000000 0.000000 0.038661 S\n0.084568 0.504499 0.272461 S\n0.419931 0.915432 0.272461 S\n0.495501 0.580069 0.272461 S\n0.581994 0.830762 0.756101 S\n0.248768 0.418006 0.756101 S\n0.169238 0.751232 0.756101 S\n0.814235 0.558967 0.013907 S\n0.744732 0.185765 0.013907 S\n0.441033 0.255268 0.013907 S\n0.852856 0.774341 0.511942 S\n0.921486 0.147144 0.511942 S\n0.225659 0.078514 0.511942 S\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Dy",
"Mn",
"Si",
"S"
],
"chemical_system": "Dy-Mn-S-Si",
"density": 5.323894494613837,
"density_atomic": 0.048039050038481135,
"volume": 478.77716111322167,
"volume_molar": 12.535928073465302,
"formula_full": "Dy6 Mn1 Si2 S14",
"formula_reduced": "Dy6Mn(SiS7)2",
"formula_anonymous": "AB2C6D14",
"energy": -149.06791966,
"energy_per_atom": -6.48121389826087,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.02591966,
"band_gap": 0.9867,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9997627,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.245000Z",
"spacegroup": 143
},
{
"id": "mp-1041401",
"created_at": "2022-09-04T14:39:15.433027Z",
"structure_string": "Mg4 Cu8 W8 O32\n1.0\n8.658390 0.000000 0.000000\n0.000000 6.676839 0.000000\n0.000000 0.446076 12.678522\nMg Cu W O\n4 8 8 32\ndirect\n0.838101 0.889949 0.052594 Mg\n0.161899 0.110051 0.947406 Mg\n0.338101 0.110051 0.447406 Mg\n0.661899 0.889949 0.552594 Mg\n0.814975 0.230122 0.866518 Cu\n0.948039 0.624395 0.617554 Cu\n0.051961 0.375605 0.382446 Cu\n0.185025 0.769878 0.133482 Cu\n0.685025 0.230122 0.366518 Cu\n0.551961 0.624395 0.117554 Cu\n0.314975 0.769878 0.633482 Cu\n0.448039 0.375605 0.882446 Cu\n0.543874 0.902585 0.844417 W\n0.956126 0.902585 0.344417 W\n0.921782 0.387773 0.129696 W\n0.043874 0.097415 0.655583 W\n0.078218 0.612227 0.870304 W\n0.421782 0.612227 0.370304 W\n0.578218 0.387773 0.629696 W\n0.456126 0.097415 0.155583 W\n0.765392 0.955859 0.403570 O\n0.987304 0.340301 0.602431 O\n0.431955 0.821266 0.464111 O\n0.931955 0.178734 0.035889 O\n0.734608 0.955859 0.903570 O\n0.234608 0.044141 0.596430 O\n0.891391 0.920971 0.613821 O\n0.111203 0.494756 0.135974 O\n0.388797 0.494756 0.635974 O\n0.128730 0.701713 0.736638 O\n0.628730 0.298287 0.763362 O\n0.888797 0.505244 0.864026 O\n0.108609 0.079029 0.386179 O\n0.449004 0.118689 0.298605 O\n0.707458 0.589293 0.582910 O\n0.792542 0.589293 0.082910 O\n0.949004 0.881311 0.201395 O\n0.611203 0.505244 0.364026 O\n0.550996 0.881311 0.701395 O\n0.568045 0.178734 0.535889 O\n0.512696 0.340301 0.102431 O\n0.871270 0.298287 0.263362 O\n0.265392 0.044141 0.096430 O\n0.608609 0.920971 0.113821 O\n0.068045 0.821266 0.964111 O\n0.207458 0.410707 0.917090 O\n0.012696 0.659699 0.397569 O\n0.487304 0.659699 0.897569 O\n0.391391 0.079029 0.886179 O\n0.292542 0.410707 0.417090 O\n0.371270 0.701713 0.236638 O\n0.050996 0.118689 0.798605 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Mg",
"Cu",
"W",
"O"
],
"chemical_system": "Cu-Mg-O-W",
"density": 5.863881077117895,
"density_atomic": 0.07094579621263315,
"volume": 732.9539278712117,
"volume_molar": 8.488368700452547,
"formula_full": "Mg4 Cu8 W8 O32",
"formula_reduced": "MgCu2(WO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -397.22897403,
"energy_per_atom": -7.639018731346154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.74097403,
"band_gap": 1.3334999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016744,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.789000Z",
"spacegroup": 14
},
{
"id": "mp-865253",
"created_at": "2022-09-04T14:39:15.114947Z",
"structure_string": "Lu1 Mg1 Pd2\n1.0\n0.000000 3.333533 3.333533\n3.333533 0.000000 3.333533\n3.333533 3.333533 0.000000\nLu Mg Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Lu",
"Mg",
"Pd"
],
"chemical_system": "Lu-Mg-Pd",
"density": 9.236769076667976,
"density_atomic": 0.05399029736239919,
"volume": 74.08738598253667,
"volume_molar": 11.15411667318217,
"formula_full": "Lu1 Mg1 Pd2",
"formula_reduced": "LuMgPd2",
"formula_anonymous": "ABC2",
"energy": -19.9438934,
"energy_per_atom": -4.98597335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.9438934,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015075,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.602000Z",
"spacegroup": 225
},
{
"id": "mp-763274",
"created_at": "2022-09-04T14:39:16.193768Z",
"structure_string": "Mn6 O8 F4\n1.0\n3.038335 0.000000 0.000000\n0.000000 4.676076 0.000000\n0.000000 0.000000 13.953356\nMn O F\n6 8 4\ndirect\n0.500000 0.924622 0.673776 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.075378 0.326224 Mn\n0.000000 0.424622 0.826224 Mn\n0.000000 0.575378 0.173776 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.178658 0.934835 O\n0.000000 0.261209 0.266911 O\n0.500000 0.238791 0.766911 O\n0.500000 0.321342 0.434835 O\n0.500000 0.761209 0.233089 O\n0.500000 0.678658 0.565165 O\n0.000000 0.738791 0.733089 O\n0.000000 0.821342 0.065165 O\n0.000000 0.146517 0.608310 F\n0.500000 0.353483 0.108310 F\n0.500000 0.646517 0.891690 F\n0.000000 0.853483 0.391690 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.469746874504507,
"density_atomic": 0.09079806904646741,
"volume": 198.24210128068034,
"volume_molar": 6.632454658169073,
"formula_full": "Mn6 O8 F4",
"formula_reduced": "Mn3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy": -140.8668505,
"energy_per_atom": -7.825936138888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.5148505,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0004312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.332000Z",
"spacegroup": 58
},
{
"id": "mp-772296",
"created_at": "2022-09-04T14:39:16.035486Z",
"structure_string": "Zn4 Cr4 O16\n1.0\n4.645590 5.022822 0.000000\n-4.645590 5.022822 0.000000\n0.000000 1.702003 6.632543\nZn Cr O\n4 4 16\ndirect\n0.796789 0.796789 0.874505 Zn\n0.817792 0.182208 0.500000 Zn\n0.182208 0.817792 0.500000 Zn\n0.203211 0.203211 0.125495 Zn\n0.726760 0.726760 0.415280 Cr\n0.742751 0.257249 0.000000 Cr\n0.257249 0.742751 0.000000 Cr\n0.273241 0.273240 0.584720 Cr\n0.857027 0.857027 0.546342 O\n0.796858 0.796858 0.170720 O\n0.489923 0.779330 0.895534 O\n0.779330 0.489923 0.895534 O\n0.784313 0.489038 0.476557 O\n0.489038 0.784313 0.476557 O\n0.113541 0.797772 0.816032 O\n0.797772 0.113541 0.816032 O\n0.202228 0.886459 0.183968 O\n0.886459 0.202228 0.183968 O\n0.510962 0.215687 0.523443 O\n0.215687 0.510962 0.523443 O\n0.220670 0.510077 0.104466 O\n0.510077 0.220670 0.104466 O\n0.203142 0.203142 0.829280 O\n0.142973 0.142973 0.453658 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Zn",
"Cr",
"O"
],
"chemical_system": "Cr-O-Zn",
"density": 3.8927283653548095,
"density_atomic": 0.07753762705200953,
"volume": 309.527140724872,
"volume_molar": 7.76673337702295,
"formula_full": "Zn4 Cr4 O16",
"formula_reduced": "ZnCrO4",
"formula_anonymous": "ABC4",
"energy": -163.03445694,
"energy_per_atom": -6.793102372500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.04645694,
"band_gap": 2.1911,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011533,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.732000Z",
"spacegroup": 12
},
{
"id": "mp-1237963",
"created_at": "2022-09-04T14:39:15.443889Z",
"structure_string": "Tb2 Mg2 Se6\n1.0\n6.323765 3.748592 0.000000\n-6.323765 3.748592 0.000000\n0.000000 3.165597 6.113210\nTb Mg Se\n2 2 6\ndirect\n0.803961 0.803961 0.313955 Tb\n0.196039 0.196039 0.686045 Tb\n0.334592 0.665408 0.000000 Mg\n0.665408 0.334592 0.000000 Mg\n0.225802 0.883043 0.216030 Se\n0.774198 0.116957 0.783970 Se\n0.116957 0.774198 0.783970 Se\n0.883043 0.225802 0.216030 Se\n0.532802 0.532802 0.745731 Se\n0.467198 0.467198 0.254269 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Tb",
"Mg",
"Se"
],
"chemical_system": "Mg-Se-Tb",
"density": 4.8139244167180415,
"density_atomic": 0.03450299481492816,
"volume": 289.8299134217002,
"volume_molar": 17.45396535084092,
"formula_full": "Tb2 Mg2 Se6",
"formula_reduced": "TbMgSe3",
"formula_anonymous": "ABC3",
"energy": -47.38442848,
"energy_per_atom": -4.738442848,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.55242848,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.87e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.881000Z",
"spacegroup": 12
},
{
"id": "mp-1077240",
"created_at": "2022-09-04T14:39:16.056304Z",
"structure_string": "Na2 Fe2 As2\n1.0\n1.923956 -7.249038 0.000000\n1.923956 7.249038 0.000000\n0.000000 0.000000 3.972918\nNa Fe As\n2 2 2\ndirect\n0.086688 0.913312 0.750000 Na\n0.913312 0.086688 0.250000 Na\n0.749162 0.250838 0.750000 Fe\n0.250838 0.749162 0.250000 Fe\n0.338263 0.661737 0.750000 As\n0.661737 0.338263 0.250000 As\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Na",
"Fe",
"As"
],
"chemical_system": "As-Fe-Na",
"density": 4.607836909839215,
"density_atomic": 0.054142230223774165,
"volume": 110.81922512614497,
"volume_molar": 11.122816210396229,
"formula_full": "Na2 Fe2 As2",
"formula_reduced": "NaFeAs",
"formula_anonymous": "ABC",
"energy": -30.260399560000003,
"energy_per_atom": -5.043399926666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.260399560000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005924,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.535000Z",
"spacegroup": 63
},
{
"id": "mp-1520436",
"created_at": "2022-09-04T14:39:16.058349Z",
"structure_string": "Ba2 Tb1 Bi1 O6\n1.0\n-0.000000 -4.369860 -4.369860\n4.369860 0.000000 -4.369860\n4.369860 -4.369860 0.000000\nBa Tb Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Tb\n-0.000000 -0.000000 0.000000 Bi\n0.756686 0.243314 0.243314 O\n0.243314 0.756686 0.756686 O\n0.756686 0.243314 0.756686 O\n0.243314 0.756686 0.243314 O\n0.756686 0.756686 0.243314 O\n0.243314 0.243314 0.756686 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Tb",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-O-Tb",
"density": 7.34852287503124,
"density_atomic": 0.05991939698398179,
"volume": 166.89086511790651,
"volume_molar": 10.050402812982073,
"formula_full": "Ba2 Tb1 Bi1 O6",
"formula_reduced": "Ba2TbBiO6",
"formula_anonymous": "ABC2D6",
"energy": -70.21167418,
"energy_per_atom": -7.021167418,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.08967418,
"band_gap": 1.8106,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.375000Z",
"spacegroup": 225
},
{
"id": "mp-759891",
"created_at": "2022-09-04T14:39:15.125241Z",
"structure_string": "Li4 V4 Cr4 P8 H8 O40\n1.0\n-5.200938 0.000000 0.000000\n1.969488 7.094227 0.000000\n-0.215396 -1.363993 -19.282193\nLi V Cr P H O\n4 4 4 8 8 40\ndirect\n0.787525 0.011710 0.139476 Li\n0.713310 0.488295 0.359822 Li\n0.463072 0.239125 0.609742 Li\n0.212437 0.988889 0.859978 Li\n0.380400 0.381684 0.123969 V\n0.120534 0.119003 0.374981 V\n0.870904 0.869400 0.624924 V\n0.620823 0.619120 0.874965 V\n0.000354 0.999911 0.999818 Cr\n0.750357 0.749889 0.249774 Cr\n0.502276 0.502085 0.499358 Cr\n0.252175 0.252145 0.749379 Cr\n0.417942 0.745731 0.031072 P\n0.330423 0.011067 0.218450 P\n0.170121 0.489242 0.281040 P\n0.083077 0.756006 0.468620 P\n0.920612 0.240332 0.531158 P\n0.832925 0.506235 0.718614 P\n0.670647 0.990320 0.781176 P\n0.582703 0.254912 0.968344 P\n0.922187 0.276137 0.070929 H\n0.843530 0.490192 0.172852 H\n0.657189 0.009485 0.327087 H\n0.579861 0.225446 0.428428 H\n0.408448 0.761015 0.576561 H\n0.330421 0.975680 0.678406 H\n0.157982 0.511142 0.826515 H\n0.078882 0.724000 0.928915 H\n0.253094 0.886601 0.044003 O\n0.709457 0.835438 0.053981 O\n0.608466 0.331541 0.046695 O\n0.299664 0.574387 0.076337 O\n0.047119 0.200404 0.081055 O\n0.035043 0.928682 0.198357 O\n0.691341 0.546728 0.171950 O\n0.493917 0.865759 0.205921 O\n0.462440 0.171658 0.170848 O\n0.139588 0.413642 0.202992 O\n0.809696 0.953227 0.327760 O\n0.006051 0.634116 0.294072 O\n0.465104 0.571658 0.301546 O\n0.360860 0.086879 0.296790 O\n0.038142 0.328337 0.328919 O\n0.202790 0.926580 0.423390 O\n0.792048 0.665387 0.445285 O\n0.454552 0.301130 0.418376 O\n0.244809 0.612653 0.456883 O\n0.886524 0.166357 0.452767 O\n0.106547 0.834368 0.546559 O\n0.755257 0.384024 0.544808 O\n0.561001 0.704915 0.577160 O\n0.216692 0.321190 0.550540 O\n0.790142 0.078942 0.578852 O\n0.952400 0.676842 0.673446 O\n0.636904 0.916582 0.702745 O\n0.541801 0.415647 0.695344 O\n0.994918 0.363011 0.706897 O\n0.205247 0.051338 0.668181 O\n0.856270 0.584367 0.796599 O\n0.540400 0.828979 0.828876 O\n0.504999 0.133871 0.794808 O\n0.310359 0.454878 0.827287 O\n0.966823 0.071167 0.800545 O\n0.954243 0.799857 0.918677 O\n0.700729 0.425930 0.923364 O\n0.392221 0.669283 0.953017 O\n0.290759 0.164941 0.945940 O\n0.747188 0.113626 0.956060 O\n",
"nsites": 68,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.1167292664385844,
"density_atomic": 0.09557971467824271,
"volume": 711.4480329734566,
"volume_molar": 6.300647349987173,
"formula_full": "Li4 V4 Cr4 P8 H8 O40",
"formula_reduced": "LiVCrP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -514.30560966,
"energy_per_atom": -7.563317789117646,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.02960966,
"band_gap": 1.2541999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9995744,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.844000Z",
"spacegroup": 1
},
{
"id": "mp-1224811",
"created_at": "2022-09-04T14:39:18.829694Z",
"structure_string": "Ga1 Ni3 Sb1\n1.0\n-2.064604 -3.575439 0.000000\n-2.064604 3.575439 0.000000\n0.000000 0.000000 -4.964123\nGa Ni Sb\n1 3 1\ndirect\n0.666690 0.333310 0.750000 Ga\n0.000005 0.999995 0.504376 Ni\n0.000005 0.999995 0.995624 Ni\n0.666677 0.333323 0.250000 Ni\n0.333324 0.666676 0.250000 Sb\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ga",
"Ni",
"Sb"
],
"chemical_system": "Ga-Ni-Sb",
"density": 8.328033325667498,
"density_atomic": 0.0682230823957244,
"volume": 73.2889782229094,
"volume_molar": 8.827130860298702,
"formula_full": "Ga1 Ni3 Sb1",
"formula_reduced": "GaNi3Sb",
"formula_anonymous": "ABC3",
"energy": -25.44799798,
"energy_per_atom": -5.089599596,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.25599798,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.476000Z",
"spacegroup": 187
},
{
"id": "mp-1224181",
"created_at": "2022-09-04T14:39:16.779567Z",
"structure_string": "In2 Cu1 Se3 I1\n1.0\n-2.961508 -2.961508 0.000000\n-2.993012 2.993012 -5.967308\n6.027447 -3.065939 -3.038726\nIn Cu Se I\n2 1 3 1\ndirect\n0.432530 0.812155 0.865060 In\n0.189871 0.062998 0.379742 In\n0.693511 0.562341 0.387022 Cu\n0.997187 0.019794 0.994373 Se\n0.750618 0.266363 0.501235 Se\n0.244059 0.729043 0.488118 Se\n0.504725 0.484806 0.009450 I\n",
"nsites": 7,
"nelements": 4,
"elements": [
"In",
"Cu",
"Se",
"I"
],
"chemical_system": "Cu-I-In-Se",
"density": 5.084210090615466,
"density_atomic": 0.03262340037045679,
"volume": 214.5699075053833,
"volume_molar": 18.459574083679982,
"formula_full": "In2 Cu1 Se3 I1",
"formula_reduced": "In2CuSe3I",
"formula_anonymous": "ABC2D3",
"energy": -26.5518297,
"energy_per_atom": -3.7931185285714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.7568297,
"band_gap": 0.1766999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.119000Z",
"spacegroup": 8
}
]
}