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=formation_energy&page=10206",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=10204",
"results": [
{
"id": "mp-1227455",
"created_at": "2022-09-04T14:40:56.649551Z",
"structure_string": "Be2 Ga4 O8\n1.0\n3.033954 0.000000 0.000000\n0.000000 7.784475 0.000000\n0.000000 3.828495 6.861183\nBe Ga O\n2 4 8\ndirect\n0.750000 0.824840 0.769203 Be\n0.250000 0.175160 0.230797 Be\n0.750000 0.790761 0.403544 Ga\n0.750000 0.409589 0.839972 Ga\n0.250000 0.209239 0.596456 Ga\n0.250000 0.590411 0.160028 Ga\n0.750000 0.677597 0.672554 O\n0.250000 0.322403 0.327446 O\n0.750000 0.300933 0.669819 O\n0.750000 0.676123 0.009838 O\n0.750000 0.058423 0.283720 O\n0.250000 0.699067 0.330181 O\n0.250000 0.323877 0.990162 O\n0.250000 0.941577 0.716280 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Be",
"Ga",
"O"
],
"chemical_system": "Be-Ga-O",
"density": 4.3542195670052,
"density_atomic": 0.08639541850199806,
"volume": 162.04562976538188,
"volume_molar": 6.970439942785538,
"formula_full": "Be2 Ga4 O8",
"formula_reduced": "Be(GaO2)2",
"formula_anonymous": "AB2C4",
"energy": -93.85444757,
"energy_per_atom": -6.703889112142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.35844757,
"band_gap": 2.6235,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.050000Z",
"spacegroup": 11
},
{
"id": "mp-29656",
"created_at": "2022-09-04T14:40:56.652395Z",
"structure_string": "Ag1 Bi1 Te2\n1.0\n7.152074 -2.218817 0.000000\n7.152074 2.218817 0.000000\n6.463722 0.000000 3.780954\nAg Bi Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Bi\n0.255844 0.255844 0.255844 Te\n0.744156 0.744156 0.744156 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ag",
"Bi",
"Te"
],
"chemical_system": "Ag-Bi-Te",
"density": 7.915842621900202,
"density_atomic": 0.03333305493244058,
"volume": 120.00100225158477,
"volume_molar": 18.06657317250301,
"formula_full": "Ag1 Bi1 Te2",
"formula_reduced": "AgBiTe2",
"formula_anonymous": "ABC2",
"energy": -14.39205347,
"energy_per_atom": -3.5980133675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.54805347,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008562,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.117000Z",
"spacegroup": 166
},
{
"id": "mp-1181074",
"created_at": "2022-09-04T14:40:56.700205Z",
"structure_string": "Hg4 N4 Cl12 O4\n1.0\n3.244938 0.000000 0.000000\n0.000000 8.624348 0.000000\n0.000000 0.000000 21.695118\nHg N Cl O\n4 4 12 4\ndirect\n0.250000 0.035164 0.085160 Hg\n0.250000 0.535164 0.414840 Hg\n0.750000 0.964836 0.914840 Hg\n0.750000 0.464836 0.585160 Hg\n0.750000 0.517524 0.128725 N\n0.750000 0.017524 0.371275 N\n0.250000 0.482476 0.871275 N\n0.250000 0.982476 0.628725 N\n0.250000 0.944208 0.184952 Cl\n0.250000 0.444208 0.315048 Cl\n0.750000 0.055792 0.815048 Cl\n0.750000 0.555792 0.684952 Cl\n0.750000 0.350024 0.167402 Cl\n0.750000 0.850024 0.332598 Cl\n0.250000 0.649976 0.832598 Cl\n0.250000 0.149976 0.667402 Cl\n0.250000 0.193726 0.996640 Cl\n0.250000 0.693726 0.503360 Cl\n0.750000 0.806274 0.003360 Cl\n0.750000 0.306274 0.496640 Cl\n0.250000 0.564845 0.117736 O\n0.250000 0.064845 0.382264 O\n0.750000 0.435155 0.882264 O\n0.750000 0.935155 0.617736 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Hg",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-N-O",
"density": 3.6862639628221108,
"density_atomic": 0.03952906568911121,
"volume": 607.1481726574456,
"volume_molar": 15.234715657999669,
"formula_full": "Hg4 N4 Cl12 O4",
"formula_reduced": "HgNCl3O",
"formula_anonymous": "ABCD3",
"energy": -77.21009853,
"energy_per_atom": -3.2170874387499997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.09409853,
"band_gap": 0.3605,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0615862,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.285000Z",
"spacegroup": 62
},
{
"id": "mp-766834",
"created_at": "2022-09-04T14:40:56.733129Z",
"structure_string": "Li7 Ti16 O32\n1.0\n5.922419 9.752811 0.000000\n-5.922419 9.752811 0.000000\n0.000000 0.007277 5.085871\nLi Ti O\n7 16 32\ndirect\n0.327861 0.327861 0.570928 Li\n0.926507 0.663467 0.437506 Li\n0.663467 0.926507 0.437506 Li\n0.173508 0.921704 0.063787 Li\n0.670453 0.420942 0.063093 Li\n0.921704 0.173508 0.063787 Li\n0.420942 0.670453 0.063093 Li\n0.740223 0.740223 0.978897 Ti\n0.486144 0.999564 0.973404 Ti\n0.240286 0.240286 0.999177 Ti\n0.999564 0.486144 0.973404 Ti\n0.240187 0.741770 0.521507 Ti\n0.741770 0.240187 0.521507 Ti\n0.490371 0.490371 0.530233 Ti\n0.992583 0.992583 0.515123 Ti\n0.507185 0.757881 0.480923 Ti\n0.258427 0.009245 0.491884 Ti\n0.009245 0.258427 0.491884 Ti\n0.757881 0.507185 0.480923 Ti\n0.003395 0.761093 0.010013 Ti\n0.510808 0.249705 0.030060 Ti\n0.249705 0.510808 0.030060 Ti\n0.761093 0.003395 0.010013 Ti\n0.670934 0.916520 0.805370 O\n0.172071 0.417018 0.803469 O\n0.417018 0.172071 0.803469 O\n0.916520 0.670934 0.805370 O\n0.175584 0.671782 0.804398 O\n0.924539 0.924539 0.793108 O\n0.418193 0.418193 0.789634 O\n0.671782 0.175584 0.804398 O\n0.427493 0.920905 0.698413 O\n0.174636 0.174636 0.701898 O\n0.673080 0.673080 0.700515 O\n0.920905 0.427493 0.698413 O\n0.420338 0.668423 0.695518 O\n0.171899 0.919267 0.696142 O\n0.919267 0.171899 0.696142 O\n0.668423 0.420338 0.695518 O\n0.828663 0.331193 0.291481 O\n0.331193 0.828663 0.291481 O\n0.080334 0.080334 0.292411 O\n0.580974 0.580974 0.288357 O\n0.082038 0.830433 0.282391 O\n0.830433 0.082038 0.282391 O\n0.579251 0.333065 0.287094 O\n0.333065 0.579251 0.287094 O\n0.328382 0.072010 0.199458 O\n0.831548 0.581475 0.209983 O\n0.072010 0.328382 0.199458 O\n0.581475 0.831548 0.209983 O\n0.830597 0.830597 0.214539 O\n0.332017 0.332017 0.202785 O\n0.079066 0.583463 0.201252 O\n0.583463 0.079066 0.201252 O\n",
"nsites": 55,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.7489734790374,
"density_atomic": 0.09361348552900566,
"volume": 587.5221896631392,
"volume_molar": 6.43298422868153,
"formula_full": "Li7 Ti16 O32",
"formula_reduced": "Li7Ti16O32",
"formula_anonymous": "A7B16C32",
"energy": -476.4314582999999,
"energy_per_atom": -8.66239015090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.4474583,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9481135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.128000Z",
"spacegroup": 8
},
{
"id": "mp-743256",
"created_at": "2022-09-04T14:40:56.741703Z",
"structure_string": "K4 I4 Cl16 O4\n1.0\n13.731481 0.000000 0.000000\n0.000000 4.815401 0.000000\n0.000000 3.286384 12.771294\nK I Cl O\n4 4 16 4\ndirect\n0.661879 0.846128 0.429525 K\n0.838121 0.846128 0.929525 K\n0.338121 0.153872 0.570475 K\n0.161879 0.153872 0.070475 K\n0.056297 0.302934 0.703971 I\n0.443703 0.302934 0.203971 I\n0.943703 0.697066 0.296029 I\n0.556297 0.697066 0.796029 I\n0.220522 0.518292 0.724969 Cl\n0.279478 0.518292 0.224969 Cl\n0.779478 0.481708 0.275031 Cl\n0.720522 0.481708 0.775031 Cl\n0.896201 0.071848 0.684218 Cl\n0.603799 0.071848 0.184218 Cl\n0.103799 0.928152 0.315782 Cl\n0.396201 0.928152 0.815782 Cl\n0.001977 0.369253 0.887232 Cl\n0.498023 0.369253 0.387232 Cl\n0.998023 0.630747 0.112768 Cl\n0.501977 0.630747 0.612768 Cl\n0.108332 0.218916 0.536574 Cl\n0.391668 0.218916 0.036574 Cl\n0.891668 0.781084 0.463426 Cl\n0.608332 0.781084 0.963426 Cl\n0.284753 0.718341 0.459660 O\n0.215247 0.718341 0.959660 O\n0.715247 0.281659 0.540340 O\n0.784753 0.281659 0.040340 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"I",
"Cl",
"O"
],
"chemical_system": "Cl-I-K-O",
"density": 2.546948694404555,
"density_atomic": 0.03315685192544872,
"volume": 844.4710029455267,
"volume_molar": 18.162583026701203,
"formula_full": "K4 I4 Cl16 O4",
"formula_reduced": "KICl4O",
"formula_anonymous": "ABCD4",
"energy": -81.23247818,
"energy_per_atom": -2.901159935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.66047818,
"band_gap": 0.9194,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.422000Z",
"spacegroup": 14
},
{
"id": "mp-1095624",
"created_at": "2022-09-04T14:40:56.741953Z",
"structure_string": "Tb2 Ga8 Co1\n1.0\n4.253662 0.000000 0.000000\n0.000000 4.253662 0.000000\n0.000000 0.000000 11.067516\nTb Ga Co\n2 8 1\ndirect\n0.000000 0.000000 0.695083 Tb\n0.000000 0.000000 0.304917 Tb\n0.500000 0.000000 0.884934 Ga\n0.000000 0.500000 0.884934 Ga\n0.500000 0.000000 0.115066 Ga\n0.000000 0.500000 0.115066 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.700581 Ga\n0.500000 0.500000 0.299419 Ga\n0.000000 0.000000 0.000000 Co\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Tb",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Tb",
"density": 7.74968128010339,
"density_atomic": 0.05493088191634532,
"volume": 200.25165473862205,
"volume_molar": 10.963124111444571,
"formula_full": "Tb2 Ga8 Co1",
"formula_reduced": "Tb2Ga8Co",
"formula_anonymous": "AB2C8",
"energy": -45.99059045,
"energy_per_atom": -4.180962768181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.99059045,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0750478,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.694000Z",
"spacegroup": 123
},
{
"id": "mp-1222857",
"created_at": "2022-09-04T14:40:56.748618Z",
"structure_string": "La1 Mg11 Al1\n1.0\n7.217170 3.006785 0.000000\n-7.217170 3.006785 0.000000\n0.000000 2.941235 7.103118\nLa Mg Al\n1 11 1\ndirect\n0.000000 0.000000 0.000000 La\n0.713272 0.500824 0.782322 Mg\n0.286728 0.499176 0.217678 Mg\n0.499176 0.286728 0.217678 Mg\n0.500824 0.713272 0.782322 Mg\n0.649542 0.995797 0.352371 Mg\n0.350458 0.004203 0.647629 Mg\n0.004203 0.350458 0.647629 Mg\n0.995797 0.649542 0.352371 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Al\n",
"nsites": 13,
"nelements": 3,
"elements": [
"La",
"Mg",
"Al"
],
"chemical_system": "Al-La-Mg",
"density": 2.333626365448761,
"density_atomic": 0.042169166502398714,
"volume": 308.2821188619063,
"volume_molar": 14.28091010444193,
"formula_full": "La1 Mg11 Al1",
"formula_reduced": "LaMg11Al",
"formula_anonymous": "ABC11",
"energy": -27.1299405,
"energy_per_atom": -2.0869185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.1299405,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002026,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.256000Z",
"spacegroup": 12
},
{
"id": "mp-862836",
"created_at": "2022-09-04T14:40:56.753404Z",
"structure_string": "Pm1 Al1 Au2\n1.0\n0.000000 3.482079 3.482079\n3.482079 0.000000 3.482079\n3.482079 3.482079 0.000000\nPm Al Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Al\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Al",
"Au"
],
"chemical_system": "Al-Au-Pm",
"density": 11.128950200094549,
"density_atomic": 0.047371172659323994,
"volume": 84.43953939596398,
"volume_molar": 12.71266979880151,
"formula_full": "Pm1 Al1 Au2",
"formula_reduced": "PmAlAu2",
"formula_anonymous": "ABC2",
"energy": -17.6782467,
"energy_per_atom": -4.419561675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.6782467,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.475000Z",
"spacegroup": 225
},
{
"id": "mp-540356",
"created_at": "2022-09-04T14:40:56.754958Z",
"structure_string": "Li2 Fe2 P8 O24\n1.0\n6.085825 8.519480 0.000000\n-6.085825 8.519480 0.000000\n0.000000 0.881105 5.149241\nLi Fe P O\n2 2 8 24\ndirect\n0.423650 0.423650 0.577047 Li\n0.576350 0.576350 0.422953 Li\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.215605 0.632190 0.176693 P\n0.058162 0.300780 0.534931 P\n0.699220 0.941838 0.465069 P\n0.367810 0.784395 0.823307 P\n0.784395 0.367810 0.823307 P\n0.300780 0.058162 0.534931 P\n0.632190 0.215605 0.176693 P\n0.941838 0.699220 0.465069 P\n0.089862 0.710589 0.373793 O\n0.335321 0.560569 0.321045 O\n0.167530 0.551728 0.012171 O\n0.289411 0.910138 0.626207 O\n0.145982 0.145982 0.608885 O\n0.448272 0.832470 0.987829 O\n0.764485 0.235515 0.000000 O\n0.668611 0.926689 0.754867 O\n0.331389 0.073311 0.245133 O\n0.854018 0.854018 0.391115 O\n0.910138 0.289411 0.626207 O\n0.073311 0.331389 0.245133 O\n0.664679 0.439431 0.678955 O\n0.926689 0.668611 0.754867 O\n0.907235 0.607443 0.304846 O\n0.439431 0.664679 0.678955 O\n0.092765 0.392557 0.695154 O\n0.832470 0.448272 0.987829 O\n0.551728 0.167530 0.012171 O\n0.392557 0.092765 0.695154 O\n0.710589 0.089862 0.373793 O\n0.560569 0.335321 0.321045 O\n0.235515 0.764485 0.000000 O\n0.607443 0.907235 0.304846 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.355258848718993,
"density_atomic": 0.06742124048825582,
"volume": 533.9563576595848,
"volume_molar": 8.932112070897011,
"formula_full": "Li2 Fe2 P8 O24",
"formula_reduced": "LiFe(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -273.37029149,
"energy_per_atom": -7.593619208055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.37029149,
"band_gap": 2.502,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9991531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.703000Z",
"spacegroup": 12
},
{
"id": "mp-29731",
"created_at": "2022-09-04T14:40:56.757168Z",
"structure_string": "Ho2 Cl2 O2\n1.0\n3.887130 0.000000 0.000000\n0.000000 3.887130 0.000000\n0.000000 0.000000 6.723240\nHo Cl O\n2 2 2\ndirect\n0.000000 0.500000 0.834065 Ho\n0.500000 0.000000 0.165935 Ho\n0.500000 0.000000 0.629028 Cl\n0.000000 0.500000 0.370972 Cl\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ho",
"Cl",
"O"
],
"chemical_system": "Cl-Ho-O",
"density": 7.073997853397542,
"density_atomic": 0.059062864387442356,
"volume": 101.58667484599154,
"volume_molar": 10.196154254381872,
"formula_full": "Ho2 Cl2 O2",
"formula_reduced": "HoClO",
"formula_anonymous": "ABC",
"energy": -43.83650505999999,
"energy_per_atom": -7.3060841766666655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.23450506,
"band_gap": 5.1804,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.492000Z",
"spacegroup": 129
},
{
"id": "mp-1219701",
"created_at": "2022-09-04T14:40:56.760649Z",
"structure_string": "Pu4 U4 C12\n1.0\n-4.036367 4.036367 4.036367\n4.036367 -4.036367 4.036367\n4.036367 4.036367 -4.036367\nPu U C\n4 4 12\ndirect\n0.900907 0.900907 0.900907 Pu\n0.599093 0.500000 0.000000 Pu\n0.000000 0.599093 0.500000 Pu\n0.500000 0.000000 0.599093 Pu\n0.098250 0.500000 0.000000 U\n0.401750 0.401750 0.401750 U\n0.000000 0.098250 0.500000 U\n0.500000 0.000000 0.098250 U\n0.750000 0.461630 0.711630 C\n0.250000 0.038370 0.788370 C\n0.250000 0.213457 0.963457 C\n0.750000 0.286543 0.536543 C\n0.038370 0.788370 0.250000 C\n0.461630 0.711630 0.750000 C\n0.286543 0.536543 0.750000 C\n0.213457 0.963457 0.250000 C\n0.711630 0.750000 0.461630 C\n0.788370 0.250000 0.038370 C\n0.963457 0.250000 0.213457 C\n0.536543 0.750000 0.286543 C\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Pu",
"U",
"C"
],
"chemical_system": "C-Pu-U",
"density": 13.081515639507726,
"density_atomic": 0.07603228870908581,
"volume": 263.04613920703946,
"volume_molar": 7.920504383396733,
"formula_full": "Pu4 U4 C12",
"formula_reduced": "PuUC3",
"formula_anonymous": "ABC3",
"energy": -214.78992859,
"energy_per_atom": -10.739496429499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.78992859,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.5400713,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.815000Z",
"spacegroup": 199
},
{
"id": "mp-21491",
"created_at": "2022-09-04T14:40:56.769513Z",
"structure_string": "Y6 Ga2 Co6\n1.0\n2.064282 -4.982831 0.000000\n2.064282 4.982831 0.000000\n0.000000 0.000000 12.895086\nY Ga Co\n6 2 6\ndirect\n0.000277 0.999723 0.250000 Y\n0.999723 0.000277 0.750000 Y\n0.708457 0.291543 0.602977 Y\n0.291543 0.708457 0.397023 Y\n0.291543 0.708457 0.102977 Y\n0.708457 0.291543 0.897023 Y\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.696574 0.303426 0.250000 Co\n0.303426 0.696574 0.750000 Co\n0.418325 0.581675 0.595839 Co\n0.581675 0.418325 0.404161 Co\n0.581675 0.418325 0.095839 Co\n0.418325 0.581675 0.904161 Co\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Y",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Y",
"density": 6.4254016693729925,
"density_atomic": 0.052775045182529685,
"volume": 265.27689273555507,
"volume_molar": 11.410962774492386,
"formula_full": "Y6 Ga2 Co6",
"formula_reduced": "Y3GaCo3",
"formula_anonymous": "AB3C3",
"energy": -92.26816413,
"energy_per_atom": -6.590583152142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.26816413,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0522841,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.438000Z",
"spacegroup": 63
}
]
}