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=12175",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12173",
"results": [
{
"id": "mp-755085",
"created_at": "2022-09-04T14:46:36.572522Z",
"structure_string": "Li3 V4 Fe1 O8\n1.0\n3.017484 5.225107 0.000000\n-3.017484 5.225107 0.000000\n0.000000 3.512602 4.969301\nLi V Fe O\n3 4 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 Fe\n0.745143 0.745143 0.734867 O\n0.244550 0.739881 0.268430 O\n0.739881 0.244550 0.268430 O\n0.254857 0.254857 0.265133 O\n0.258068 0.258068 0.729877 O\n0.755450 0.260119 0.731570 O\n0.260119 0.755450 0.731570 O\n0.741932 0.741932 0.270123 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-V",
"density": 4.328131203976394,
"density_atomic": 0.10210676551863185,
"volume": 156.69872528750716,
"volume_molar": 5.8978861287121225,
"formula_full": "Li3 V4 Fe1 O8",
"formula_reduced": "Li3V4FeO8",
"formula_anonymous": "AB3C4D8",
"energy": -126.30187671,
"energy_per_atom": -7.893867294375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.74987671,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0001488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.978000Z",
"spacegroup": 12
},
{
"id": "mp-1213865",
"created_at": "2022-09-04T14:46:36.575856Z",
"structure_string": "Ce3 Al11\n1.0\n-2.177461 4.997485 6.473975\n2.177461 -4.997485 6.473975\n2.177461 4.997485 -6.473975\nCe Al\n3 11\ndirect\n0.316684 0.316684 0.000000 Ce\n0.683316 0.683316 0.000000 Ce\n0.000000 0.000000 0.000000 Ce\n0.704337 0.334199 0.370137 Al\n0.295663 0.665801 0.629862 Al\n0.964062 0.334199 0.629862 Al\n0.035938 0.665801 0.370137 Al\n0.713804 0.500000 0.213804 Al\n0.286196 0.500000 0.786196 Al\n0.411223 0.136893 0.274330 Al\n0.588777 0.863107 0.725670 Al\n0.862563 0.136893 0.725670 Al\n0.137437 0.863107 0.274330 Al\n0.500000 0.000000 0.500000 Al\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Ce",
"Al"
],
"chemical_system": "Al-Ce",
"density": 4.225938114355034,
"density_atomic": 0.049681550583319245,
"volume": 281.79474745904065,
"volume_molar": 12.121483104478537,
"formula_full": "Ce3 Al11",
"formula_reduced": "Ce3Al11",
"formula_anonymous": "A3B11",
"energy": -63.97159958,
"energy_per_atom": -4.56939997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.97159958,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1311588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.441000Z",
"spacegroup": 71
},
{
"id": "mp-757439",
"created_at": "2022-09-04T14:46:36.578239Z",
"structure_string": "Mn3 Nb1 Co2 P6 O24\n1.0\n7.374523 -4.331168 0.000000\n7.374523 4.331168 0.000000\n4.830763 0.000000 7.057360\nMn Nb Co P O\n3 1 2 6 24\ndirect\n0.357598 0.357598 0.357598 Mn\n0.144136 0.144136 0.144136 Mn\n0.643007 0.643007 0.643007 Mn\n0.858760 0.858760 0.858760 Nb\n0.004796 0.004796 0.004796 Co\n0.500771 0.500771 0.500771 Co\n0.046410 0.748430 0.449176 P\n0.449176 0.046410 0.748430 P\n0.748430 0.449176 0.046410 P\n0.258038 0.536104 0.956816 P\n0.536104 0.956816 0.258038 P\n0.956816 0.258038 0.536104 P\n0.488973 0.885881 0.688833 O\n0.688833 0.488973 0.885881 O\n0.885881 0.688833 0.488973 O\n0.060585 0.914880 0.258092 O\n0.995153 0.816208 0.614333 O\n0.241462 0.591033 0.444072 O\n0.258092 0.060585 0.914880 O\n0.444072 0.241462 0.591033 O\n0.190512 0.381673 0.993495 O\n0.591033 0.444072 0.241462 O\n0.092613 0.735860 0.937615 O\n0.381673 0.993495 0.190512 O\n0.614333 0.995153 0.816208 O\n0.914880 0.258092 0.060585 O\n0.413261 0.557442 0.758016 O\n0.816208 0.614333 0.995153 O\n0.557442 0.758016 0.413261 O\n0.735860 0.937615 0.092613 O\n0.758016 0.413261 0.557442 O\n0.993495 0.190512 0.381673 O\n0.937615 0.092613 0.735860 O\n0.114774 0.314096 0.507109 O\n0.314096 0.507109 0.114774 O\n0.507109 0.114774 0.314096 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Mn",
"Nb",
"Co",
"P",
"O"
],
"chemical_system": "Co-Mn-Nb-O-P",
"density": 3.4822535509875383,
"density_atomic": 0.07985300597432048,
"volume": 450.82836345042614,
"volume_molar": 7.541532953608072,
"formula_full": "Mn3 Nb1 Co2 P6 O24",
"formula_reduced": "Mn3NbCo2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -288.34854320999995,
"energy_per_atom": -8.009681755833332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.58054321,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.768684,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.690000Z",
"spacegroup": 146
},
{
"id": "mp-1224352",
"created_at": "2022-09-04T14:46:36.580237Z",
"structure_string": "H4 Pd3\n1.0\n3.099439 0.000000 0.000000\n0.000000 3.099439 0.000000\n0.000000 0.000000 6.691118\nH Pd\n4 3\ndirect\n0.500000 0.000000 0.105054 H\n0.500000 0.000000 0.654930 H\n0.000000 0.500000 0.105054 H\n0.000000 0.500000 0.654930 H\n0.000000 0.000000 0.944697 Pd\n0.000000 0.000000 0.533876 Pd\n0.500000 0.500000 0.251459 Pd\n",
"nsites": 7,
"nelements": 2,
"elements": [
"H",
"Pd"
],
"chemical_system": "H-Pd",
"density": 8.35177637527348,
"density_atomic": 0.10890132511179497,
"volume": 64.27837303920775,
"volume_molar": 5.529905860941401,
"formula_full": "H4 Pd3",
"formula_reduced": "H4Pd3",
"formula_anonymous": "A3B4",
"energy": -28.73570073,
"energy_per_atom": -4.1051001042857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.73570073,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006604,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.935000Z",
"spacegroup": 99
},
{
"id": "mp-1208557",
"created_at": "2022-09-04T14:46:28.046498Z",
"structure_string": "Ta4 Si4 Ni4\n1.0\n3.683235 0.000000 0.000000\n0.000000 6.213513 0.000000\n0.000000 0.000000 7.079740\nTa Si Ni\n4 4 4\ndirect\n0.250000 0.520147 0.175195 Ta\n0.750000 0.479853 0.824805 Ta\n0.750000 0.979853 0.675195 Ta\n0.250000 0.020147 0.324805 Ta\n0.250000 0.779782 0.881434 Si\n0.750000 0.220218 0.118566 Si\n0.750000 0.720218 0.381434 Si\n0.250000 0.279782 0.618566 Si\n0.250000 0.653514 0.566998 Ni\n0.750000 0.346486 0.433002 Ni\n0.750000 0.846486 0.066998 Ni\n0.250000 0.153514 0.933002 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-Ta",
"density": 10.975314011865462,
"density_atomic": 0.0740623174351424,
"volume": 162.0257158508252,
"volume_molar": 8.131180563278605,
"formula_full": "Ta4 Si4 Ni4",
"formula_reduced": "TaSiNi",
"formula_anonymous": "ABC",
"energy": -100.20856195,
"energy_per_atom": -8.350713495833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.49256195,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.598000Z",
"spacegroup": 62
},
{
"id": "mp-1213463",
"created_at": "2022-09-04T14:46:36.597336Z",
"structure_string": "K1 Y3 O6\n1.0\n-5.350651 -9.267600 0.000000\n-4.020547 8.499664 0.000000\n0.000000 0.000000 -45.328639\nK Y O\n1 3 6\ndirect\n-0.000000 0.000000 -0.000000 K\n-0.000000 0.000000 0.500000 Y\n0.500000 0.500000 -0.000000 Y\n-0.000000 0.500000 -0.000000 Y\n-0.000000 0.000000 0.769508 O\n-0.000000 0.000000 0.230492 O\n0.704423 0.718899 0.000000 O\n0.295577 0.281101 0.000000 O\n0.985524 0.281101 -0.000000 O\n0.014476 0.718899 0.000000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Y",
"O"
],
"chemical_system": "K-O-Y",
"density": 0.17790428117221682,
"density_atomic": 0.0026663314107420776,
"volume": 3750.4715129230162,
"volume_molar": 225.85867367192563,
"formula_full": "K1 Y3 O6",
"formula_reduced": "KY3O6",
"formula_anonymous": "AB3C6",
"energy": -51.18802172000001,
"energy_per_atom": -5.1188021720000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.06602172,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.3813047,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.212000Z",
"spacegroup": 65
},
{
"id": "mp-1223715",
"created_at": "2022-09-04T14:46:36.618198Z",
"structure_string": "K6 Nd6 Br20\n1.0\n13.608678 0.000000 0.000000\n0.000000 8.344117 0.000000\n0.000000 0.526230 9.153205\nK Nd Br\n6 6 20\ndirect\n0.831993 0.300424 0.749429 K\n0.331993 0.699576 0.250571 K\n0.822121 0.294527 0.245862 K\n0.322121 0.705473 0.754138 K\n0.172944 0.208591 0.757131 K\n0.672944 0.791409 0.242869 K\n0.003957 0.689211 0.997424 Nd\n0.503957 0.310789 0.002576 Nd\n0.005374 0.836280 0.485841 Nd\n0.505374 0.163720 0.514159 Nd\n0.172661 0.195453 0.261280 Nd\n0.672661 0.804547 0.738720 Nd\n0.088136 0.582692 0.294901 Br\n0.588136 0.417308 0.705099 Br\n0.901063 0.915223 0.772162 Br\n0.401063 0.084777 0.227838 Br\n0.903044 0.907931 0.200170 Br\n0.403044 0.092069 0.799830 Br\n0.085188 0.587274 0.713526 Br\n0.585188 0.412726 0.286474 Br\n0.172008 0.927260 0.033263 Br\n0.672008 0.072740 0.966737 Br\n0.811348 0.629108 0.521044 Br\n0.311348 0.370892 0.478956 Br\n0.507844 0.800943 0.516937 Br\n0.007844 0.199057 0.483063 Br\n0.515843 0.689010 0.970045 Br\n0.015843 0.310990 0.029955 Br\n0.289032 0.417607 0.023559 Br\n0.789032 0.582393 0.976441 Br\n0.717444 0.067834 0.505918 Br\n0.217444 0.932166 0.494082 Br\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Nd",
"Br"
],
"chemical_system": "Br-K-Nd",
"density": 4.310633859839416,
"density_atomic": 0.03078792825764475,
"volume": 1039.3684086896717,
"volume_molar": 19.560071433207533,
"formula_full": "K6 Nd6 Br20",
"formula_reduced": "K3Nd3Br10",
"formula_anonymous": "A3B3C10",
"energy": -133.86135144,
"energy_per_atom": -4.1831672325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.18135144,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0070604,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.449000Z",
"spacegroup": 4
},
{
"id": "mp-778765",
"created_at": "2022-09-04T14:46:36.600449Z",
"structure_string": "Mn7 Sn1 P12 O48\n1.0\n8.529227 0.000000 0.000000\n0.002019 8.532234 0.000000\n0.009544 0.001290 11.891416\nMn Sn P O\n7 1 12 48\ndirect\n0.250166 0.964642 0.616080 Mn\n0.249976 0.535375 0.382113 Mn\n0.249767 0.035439 0.117088 Mn\n0.249351 0.465596 0.882846 Mn\n0.750624 0.535787 0.117801 Mn\n0.750527 0.963606 0.883195 Mn\n0.749799 0.035353 0.381713 Mn\n0.749070 0.464680 0.621787 Sn\n0.042621 0.247225 0.497215 P\n0.464094 0.750045 0.000155 P\n0.536526 0.249925 0.999478 P\n0.966373 0.755534 0.497960 P\n0.107408 0.391547 0.145217 P\n0.107215 0.108983 0.855000 P\n0.385349 0.610911 0.646015 P\n0.393191 0.891559 0.354331 P\n0.606425 0.099316 0.647118 P\n0.603318 0.389585 0.349562 P\n0.896191 0.609637 0.860677 P\n0.892519 0.891721 0.145544 P\n0.060996 0.643113 0.422913 O\n0.062649 0.865361 0.572787 O\n0.073713 0.901850 0.157987 O\n0.077311 0.604046 0.847200 O\n0.153190 0.156604 0.577089 O\n0.151012 0.338382 0.415544 O\n0.160516 0.437985 0.027370 O\n0.159755 0.061292 0.972915 O\n0.153135 0.222287 0.175512 O\n0.152282 0.278359 0.824959 O\n0.177391 0.513661 0.228074 O\n0.177208 0.988961 0.770918 O\n0.321038 0.011933 0.271441 O\n0.313744 0.488589 0.727811 O\n0.335336 0.778618 0.675790 O\n0.347573 0.722343 0.324153 O\n0.337737 0.561117 0.527025 O\n0.341985 0.937920 0.472817 O\n0.353645 0.841108 0.080473 O\n0.355834 0.658342 0.919207 O\n0.425367 0.089903 0.658843 O\n0.422462 0.401500 0.335187 O\n0.440414 0.141270 0.076293 O\n0.440266 0.358327 0.923017 O\n0.559921 0.640981 0.076447 O\n0.559998 0.859468 0.924226 O\n0.564941 0.608843 0.660902 O\n0.574566 0.901312 0.341746 O\n0.647029 0.341500 0.079131 O\n0.646120 0.157568 0.919274 O\n0.660781 0.060447 0.527595 O\n0.654971 0.439727 0.466183 O\n0.650732 0.220136 0.321406 O\n0.647651 0.266627 0.682371 O\n0.675747 0.510603 0.267693 O\n0.677771 0.976970 0.728870 O\n0.820480 0.013590 0.227465 O\n0.823224 0.485330 0.783530 O\n0.845648 0.723296 0.177442 O\n0.848404 0.777427 0.827273 O\n0.844880 0.568696 0.979919 O\n0.840136 0.938823 0.027508 O\n0.858511 0.669472 0.580785 O\n0.858261 0.844657 0.415155 O\n0.925721 0.097504 0.841532 O\n0.926204 0.401846 0.159074 O\n0.942016 0.140756 0.422291 O\n0.951218 0.355087 0.575962 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Mn",
"Sn",
"P",
"O"
],
"chemical_system": "Mn-O-P-Sn",
"density": 3.1525563437448283,
"density_atomic": 0.07857835080292083,
"volume": 865.378304649687,
"volume_molar": 7.66386759007438,
"formula_full": "Mn7 Sn1 P12 O48",
"formula_reduced": "Mn7Sn(PO4)12",
"formula_anonymous": "AB7C12D48",
"energy": -521.2137188400001,
"energy_per_atom": -7.664907630000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -476.56171884,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.2187691,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.720000Z",
"spacegroup": 1
},
{
"id": "mp-1220667",
"created_at": "2022-09-04T14:46:36.622315Z",
"structure_string": "Nb3 Al1 Fe8\n1.0\n-2.371496 -4.104626 0.001240\n-4.742992 0.000000 0.000000\n0.000000 0.002313 -7.892963\nNb Al Fe\n3 1 8\ndirect\n0.666724 0.666638 0.440265 Nb\n0.666733 0.666633 0.068389 Nb\n0.333538 0.333231 0.922899 Nb\n0.333601 0.333200 0.560394 Al\n0.999846 0.000077 0.502367 Fe\n0.999751 0.000125 0.006772 Fe\n0.831023 0.338045 0.747997 Fe\n0.338011 0.830995 0.748062 Fe\n0.831023 0.830932 0.747997 Fe\n0.169827 0.660235 0.251601 Fe\n0.660097 0.169952 0.251657 Fe\n0.169827 0.169938 0.251601 Fe\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nb",
"Al",
"Fe"
],
"chemical_system": "Al-Fe-Nb",
"density": 8.131429386776295,
"density_atomic": 0.07809356223934359,
"volume": 153.66183403469321,
"volume_molar": 7.711443283305678,
"formula_full": "Nb3 Al1 Fe8",
"formula_reduced": "Nb3AlFe8",
"formula_anonymous": "AB3C8",
"energy": -103.88055232000002,
"energy_per_atom": -8.656712693333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.88055232000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.3520339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.812000Z",
"spacegroup": 156
},
{
"id": "mp-570325",
"created_at": "2022-09-04T14:46:36.648831Z",
"structure_string": "Au4 Se4\n1.0\n1.896258 6.293934 0.000000\n-1.896258 6.293934 0.000000\n0.000000 1.763470 8.657699\nAu Se\n4 4\ndirect\n0.968458 0.968458 0.287268 Au\n0.031542 0.031542 0.712732 Au\n0.649163 0.649163 0.982983 Au\n0.350837 0.350837 0.017017 Au\n0.604263 0.604263 0.267705 Se\n0.333192 0.333192 0.300800 Se\n0.666808 0.666808 0.699200 Se\n0.395737 0.395737 0.732295 Se\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Au",
"Se"
],
"chemical_system": "Au-Se",
"density": 8.86850715350843,
"density_atomic": 0.03871131266663281,
"volume": 206.65793663193435,
"volume_molar": 15.55653979460836,
"formula_full": "Au4 Se4",
"formula_reduced": "AuSe",
"formula_anonymous": "AB",
"energy": -29.697692680000003,
"energy_per_atom": -3.7122115850000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.80969268,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004542,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.525000Z",
"spacegroup": 12
},
{
"id": "mp-7224",
"created_at": "2022-09-04T14:46:36.655175Z",
"structure_string": "Th2 C4\n1.0\n2.145436 3.361178 0.000000\n-2.145436 3.361178 0.000000\n0.000000 1.626119 6.510970\nTh C\n2 4\ndirect\n0.208929 0.791071 0.250000 Th\n0.791071 0.208929 0.750000 Th\n0.432392 0.169445 0.447435 C\n0.830555 0.567608 0.052565 C\n0.169445 0.432392 0.947435 C\n0.567608 0.830555 0.552565 C\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Th",
"C"
],
"chemical_system": "C-Th",
"density": 9.056015401444084,
"density_atomic": 0.06389523686147451,
"volume": 93.90371324560637,
"volume_molar": 9.4250229841953,
"formula_full": "Th2 C4",
"formula_reduced": "ThC2",
"formula_anonymous": "AB2",
"energy": -53.252428300000005,
"energy_per_atom": -8.875404716666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.252428300000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006834,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.573000Z",
"spacegroup": 15
},
{
"id": "mp-1215604",
"created_at": "2022-09-04T14:46:28.024526Z",
"structure_string": "Zn3 Cr8 Fe1 Se16\n1.0\n12.403747 -3.739098 0.000000\n12.403747 3.739098 0.000000\n11.276599 0.000000 6.377468\nZn Cr Fe Se\n3 8 1 16\ndirect\n0.187533 0.187533 0.187533 Zn\n0.812504 0.812504 0.812504 Zn\n0.312505 0.312505 0.312505 Zn\n0.999872 0.999872 0.999872 Cr\n0.500061 0.500061 0.500061 Cr\n0.750094 0.250171 0.250171 Cr\n0.249594 0.750035 0.750035 Cr\n0.250171 0.750094 0.250171 Cr\n0.750035 0.249594 0.750035 Cr\n0.250171 0.250171 0.750094 Cr\n0.750035 0.750035 0.249594 Cr\n0.687390 0.687390 0.687390 Fe\n0.119710 0.119710 0.119710 Se\n0.620684 0.620684 0.620684 Se\n0.353036 0.888175 0.888175 Se\n0.848876 0.390700 0.390700 Se\n0.888175 0.353036 0.888175 Se\n0.390700 0.848876 0.390700 Se\n0.888175 0.888175 0.353036 Se\n0.390700 0.390700 0.848876 Se\n0.380176 0.380176 0.380176 Se\n0.880181 0.880181 0.880181 Se\n0.150903 0.609474 0.609474 Se\n0.650878 0.109446 0.109446 Se\n0.609474 0.150903 0.609474 Se\n0.109446 0.650878 0.109446 Se\n0.609474 0.609474 0.150903 Se\n0.109446 0.109446 0.650878 Se\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Zn",
"Cr",
"Fe",
"Se"
],
"chemical_system": "Cr-Fe-Se-Zn",
"density": 5.421550074206422,
"density_atomic": 0.047332560671777095,
"volume": 591.558952285789,
"volume_molar": 12.723040280368377,
"formula_full": "Zn3 Cr8 Fe1 Se16",
"formula_reduced": "Zn3Cr8FeSe16",
"formula_anonymous": "AB3C8D16",
"energy": -168.11431012,
"energy_per_atom": -6.004082504285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.56231012,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0107401,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.433000Z",
"spacegroup": 160
}
]
}