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=-nelements&page=10414",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=10412",
"results": [
{
"id": "mp-1187222",
"created_at": "2022-09-04T14:44:05.498571Z",
"structure_string": "Sr3 Eu1\n1.0\n5.982964 0.000000 0.000000\n0.000000 5.982964 0.000000\n0.000000 0.000000 5.982964\nSr Eu\n3 1\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Eu\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sr",
"Eu"
],
"chemical_system": "Eu-Sr",
"density": 3.2163537122920367,
"density_atomic": 0.018677159273392873,
"volume": 214.16533111104985,
"volume_molar": 32.24334424656873,
"formula_full": "Sr3 Eu1",
"formula_reduced": "Sr3Eu",
"formula_anonymous": "AB3",
"energy": -15.22410168,
"energy_per_atom": -3.80602542,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.22410168,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0099348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.166000Z",
"spacegroup": 221
},
{
"id": "mp-1002229",
"created_at": "2022-09-04T14:43:55.822421Z",
"structure_string": "Er1 N1\n1.0\n2.964162 0.000000 0.000000\n0.000000 2.964162 0.000000\n0.000000 0.000000 2.964162\nEr N\n1 1\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Er",
"N"
],
"chemical_system": "Er-N",
"density": 11.557367516311183,
"density_atomic": 0.07679345184701777,
"volume": 26.0438872312219,
"volume_molar": 7.841997742199246,
"formula_full": "Er1 N1",
"formula_reduced": "ErN",
"formula_anonymous": "AB",
"energy": -14.90463796,
"energy_per_atom": -7.45231898,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.54363796,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003029,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.066000Z",
"spacegroup": 221
},
{
"id": "mp-1102972",
"created_at": "2022-09-04T14:44:06.024336Z",
"structure_string": "Er8 Au4\n1.0\n4.892802 0.000000 0.000000\n0.000000 7.088777 0.000000\n0.000000 0.000000 8.898721\nEr Au\n8 4\ndirect\n0.250000 0.848326 0.924873 Er\n0.250000 0.348326 0.575127 Er\n0.750000 0.151674 0.075127 Er\n0.750000 0.651674 0.424873 Er\n0.250000 0.482327 0.179307 Er\n0.250000 0.982327 0.320693 Er\n0.750000 0.517673 0.820693 Er\n0.750000 0.017673 0.679307 Er\n0.250000 0.254861 0.895798 Au\n0.250000 0.754861 0.604202 Au\n0.750000 0.745139 0.104202 Au\n0.750000 0.245139 0.395798 Au\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Er",
"Au"
],
"chemical_system": "Au-Er",
"density": 11.437818541872193,
"density_atomic": 0.03887986065139879,
"volume": 308.6430815067305,
"volume_molar": 15.489100678614033,
"formula_full": "Er8 Au4",
"formula_reduced": "Er2Au",
"formula_anonymous": "AB2",
"energy": -57.45226405,
"energy_per_atom": -4.787688670833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.45226405,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015066,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.205000Z",
"spacegroup": 62
},
{
"id": "mp-571653",
"created_at": "2022-09-04T14:44:05.649338Z",
"structure_string": "C3 N4\n1.0\n3.456765 0.000000 0.000000\n0.000000 3.456765 0.000000\n0.000000 0.000000 3.456765\nC N\n3 4\ndirect\n0.000000 0.000000 0.500000 C\n0.500000 0.000000 0.000000 C\n0.000000 0.500000 0.000000 C\n0.245687 0.245687 0.754313 N\n0.754313 0.754313 0.754313 N\n0.245687 0.754313 0.245687 N\n0.754313 0.245687 0.245687 N\n",
"nsites": 7,
"nelements": 2,
"elements": [
"C",
"N"
],
"chemical_system": "C-N",
"density": 3.700882616921342,
"density_atomic": 0.16946829957915677,
"volume": 41.30566021718049,
"volume_molar": 3.553550000179901,
"formula_full": "C3 N4",
"formula_reduced": "C3N4",
"formula_anonymous": "A3B4",
"energy": -57.54514886,
"energy_per_atom": -8.220735551428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.10114886,
"band_gap": 2.476800000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0023491,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.419000Z",
"spacegroup": 215
},
{
"id": "mp-505527",
"created_at": "2022-09-04T14:43:55.809094Z",
"structure_string": "Ti20 Si16\n1.0\n6.708585 0.000000 0.000000\n0.000000 6.708585 0.000000\n0.000000 0.000000 12.198843\nTi Si\n20 16\ndirect\n0.996076 0.148493 0.622074 Ti\n0.351507 0.496076 0.872074 Ti\n0.648493 0.503924 0.372074 Ti\n0.496076 0.351507 0.127926 Ti\n0.503924 0.648493 0.627926 Ti\n0.003924 0.851507 0.122074 Ti\n0.148493 0.996076 0.377926 Ti\n0.851507 0.003924 0.877926 Ti\n0.001574 0.346515 0.218043 Ti\n0.153485 0.501574 0.468043 Ti\n0.846515 0.498426 0.968043 Ti\n0.501574 0.153485 0.531957 Ti\n0.498426 0.846515 0.031957 Ti\n0.998426 0.653485 0.718043 Ti\n0.346515 0.001574 0.781957 Ti\n0.653485 0.998426 0.281957 Ti\n0.171738 0.171738 0.000000 Ti\n0.328262 0.671738 0.250000 Ti\n0.671738 0.328262 0.750000 Ti\n0.828262 0.828262 0.500000 Ti\n0.045171 0.301080 0.813457 Si\n0.198920 0.545171 0.063457 Si\n0.801080 0.454829 0.563457 Si\n0.545171 0.198920 0.936543 Si\n0.454829 0.801080 0.436543 Si\n0.954829 0.698920 0.313457 Si\n0.301080 0.045171 0.186543 Si\n0.698920 0.954829 0.686543 Si\n0.295426 0.356071 0.672867 Si\n0.143929 0.795426 0.922867 Si\n0.856071 0.204574 0.422867 Si\n0.795426 0.143929 0.077133 Si\n0.204574 0.856071 0.577133 Si\n0.704574 0.643929 0.172867 Si\n0.356071 0.295426 0.327133 Si\n0.643929 0.704574 0.827133 Si\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Ti",
"Si"
],
"chemical_system": "Si-Ti",
"density": 4.254735424926698,
"density_atomic": 0.065572539776242,
"volume": 549.0103040517486,
"volume_molar": 9.183937026916745,
"formula_full": "Ti20 Si16",
"formula_reduced": "Ti5Si4",
"formula_anonymous": "A4B5",
"energy": -272.03862954,
"energy_per_atom": -7.556628598333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.17462954,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004641,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.513000Z",
"spacegroup": 92
},
{
"id": "mp-1193848",
"created_at": "2022-09-04T14:44:04.485259Z",
"structure_string": "Zr20 Re10\n1.0\n10.222811 0.000000 0.000000\n0.000000 10.222811 0.000000\n0.000000 0.000000 5.682099\nZr Re\n20 10\ndirect\n0.898624 0.101376 0.500000 Zr\n0.101376 0.898624 0.500000 Zr\n0.398624 0.398624 0.000000 Zr\n0.601376 0.601376 0.000000 Zr\n0.965309 0.370096 0.500000 Zr\n0.034691 0.629904 0.500000 Zr\n0.465309 0.129904 0.000000 Zr\n0.534691 0.870096 0.000000 Zr\n0.370096 0.965309 0.500000 Zr\n0.629904 0.034691 0.500000 Zr\n0.129904 0.465309 0.000000 Zr\n0.870096 0.534691 0.000000 Zr\n0.681911 0.318089 0.249259 Zr\n0.318089 0.681911 0.249259 Zr\n0.181911 0.181911 0.749259 Zr\n0.818089 0.818089 0.749259 Zr\n0.318089 0.681911 0.750741 Zr\n0.681911 0.318089 0.750741 Zr\n0.818089 0.818089 0.250741 Zr\n0.181911 0.181911 0.250741 Zr\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.251549 0.430802 0.500000 Re\n0.748451 0.569198 0.500000 Re\n0.751549 0.069198 0.000000 Re\n0.248451 0.930802 0.000000 Re\n0.430802 0.251549 0.500000 Re\n0.569198 0.748451 0.500000 Re\n0.069198 0.751549 0.000000 Re\n0.930802 0.248451 0.000000 Re\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Zr",
"Re"
],
"chemical_system": "Re-Zr",
"density": 10.30907659933355,
"density_atomic": 0.05052098336514889,
"volume": 593.8126695430682,
"volume_molar": 11.920078270199074,
"formula_full": "Zr20 Re10",
"formula_reduced": "Zr2Re",
"formula_anonymous": "AB2",
"energy": -299.28664207,
"energy_per_atom": -9.976221402333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.28664207,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2150138,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.700000Z",
"spacegroup": 136
},
{
"id": "mp-755483",
"created_at": "2022-09-04T14:44:04.343158Z",
"structure_string": "Al2 O3\n1.0\n5.900123 -1.517364 0.000000\n5.900123 1.517364 0.000000\n5.509895 0.000000 2.599020\nAl O\n2 3\ndirect\n0.192889 0.192889 0.192889 Al\n0.693184 0.693184 0.693184 Al\n0.028330 0.028330 0.028330 O\n0.582117 0.582117 0.582117 O\n0.806480 0.806480 0.806480 O\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.6382614576309242,
"density_atomic": 0.10744335118581604,
"volume": 46.53615086291228,
"volume_molar": 5.6049450185010645,
"formula_full": "Al2 O3",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -39.01278781,
"energy_per_atom": -7.802557562,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.95178781,
"band_gap": 4.0029,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017468,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.399000Z",
"spacegroup": 160
},
{
"id": "mp-972912",
"created_at": "2022-09-04T14:43:59.824761Z",
"structure_string": "La3 Er1\n1.0\n-2.599959 2.599959 5.226899\n2.599959 -2.599959 5.226899\n2.599959 2.599959 -5.226899\nLa Er\n3 1\ndirect\n0.750000 0.250000 0.500000 La\n0.250000 0.750000 0.500000 La\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.000000 Er\n",
"nsites": 4,
"nelements": 2,
"elements": [
"La",
"Er"
],
"chemical_system": "Er-La",
"density": 6.861302380367447,
"density_atomic": 0.02830237577693557,
"volume": 141.3308914956785,
"volume_molar": 21.277863058081568,
"formula_full": "La3 Er1",
"formula_reduced": "La3Er",
"formula_anonymous": "AB3",
"energy": -19.24665567,
"energy_per_atom": -4.8116639175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.24665567,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.014153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.547000Z",
"spacegroup": 139
},
{
"id": "mp-1105925",
"created_at": "2022-09-04T14:44:07.370990Z",
"structure_string": "La14 Pd6\n1.0\n5.194260 -8.996722 0.000000\n5.194260 8.996722 0.000000\n0.000000 0.000000 6.630586\nLa Pd\n14 6\ndirect\n0.333333 0.666667 0.458027 La\n0.666667 0.333333 0.958027 La\n0.125669 0.874331 0.249073 La\n0.748662 0.874331 0.249073 La\n0.125669 0.251338 0.249073 La\n0.874331 0.125669 0.749073 La\n0.251338 0.125669 0.749073 La\n0.874331 0.748662 0.749073 La\n0.538387 0.461613 0.438986 La\n0.923226 0.461613 0.438986 La\n0.538387 0.076774 0.438986 La\n0.461613 0.538387 0.938986 La\n0.076774 0.538387 0.938986 La\n0.461613 0.923226 0.938986 La\n0.812147 0.187853 0.190230 Pd\n0.375705 0.187853 0.190230 Pd\n0.812147 0.624295 0.190230 Pd\n0.187853 0.812147 0.690230 Pd\n0.624295 0.812147 0.690230 Pd\n0.187853 0.375705 0.690230 Pd\n",
"nsites": 20,
"nelements": 2,
"elements": [
"La",
"Pd"
],
"chemical_system": "La-Pd",
"density": 6.921761979821336,
"density_atomic": 0.03227305679082728,
"volume": 619.711982339536,
"volume_molar": 18.6599639415366,
"formula_full": "La14 Pd6",
"formula_reduced": "La7Pd3",
"formula_anonymous": "A3B7",
"energy": -110.60123548,
"energy_per_atom": -5.530061774,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.60123548,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002629,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.459000Z",
"spacegroup": 186
},
{
"id": "mp-1975",
"created_at": "2022-09-04T14:43:59.794168Z",
"structure_string": "Tm1 N1\n1.0\n0.000000 2.406182 2.406182\n2.406182 0.000000 2.406182\n2.406182 2.406182 0.000000\nTm N\n1 1\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Tm",
"N"
],
"chemical_system": "N-Tm",
"density": 10.902962439936948,
"density_atomic": 0.07178183877732296,
"volume": 27.862200719102116,
"volume_molar": 8.389504730690307,
"formula_full": "Tm1 N1",
"formula_reduced": "TmN",
"formula_anonymous": "AB",
"energy": -16.81639281,
"energy_per_atom": -8.408196405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.45539281,
"band_gap": 0.1528999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001703,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.567000Z",
"spacegroup": 225
},
{
"id": "mp-1016323",
"created_at": "2022-09-04T14:43:59.771449Z",
"structure_string": "Na1 Mg7\n1.0\n3.226928 -5.589202 0.000000\n3.226928 5.589202 0.000000\n0.000000 0.000000 5.299589\nNa Mg\n1 7\ndirect\n0.000000 0.000000 0.000000 Na\n0.000711 0.500356 0.000000 Mg\n0.499644 0.500356 0.000000 Mg\n0.499644 0.999289 0.000000 Mg\n0.167370 0.334740 0.500000 Mg\n0.167370 0.832630 0.500000 Mg\n0.665260 0.832630 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Na",
"Mg"
],
"chemical_system": "Mg-Na",
"density": 1.67755129473203,
"density_atomic": 0.041848386699028906,
"volume": 191.16627022053495,
"volume_molar": 14.390377347903224,
"formula_full": "Na1 Mg7",
"formula_reduced": "NaMg7",
"formula_anonymous": "AB7",
"energy": -12.09517115,
"energy_per_atom": -1.51189639375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.09517115,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.259000Z",
"spacegroup": 187
},
{
"id": "mp-685153",
"created_at": "2022-09-04T14:44:07.432354Z",
"structure_string": "Fe64 O96\n1.0\n8.476290 -0.000618 -0.004936\n-0.000674 8.456378 0.000109\n-0.015136 0.000056 25.290786\nFe O\n64 96\ndirect\n0.988969 0.616553 0.207565 Fe\n0.000586 0.125169 0.374749 Fe\n0.002230 0.620684 0.540291 Fe\n0.009912 0.624469 0.872888 Fe\n0.001429 0.885792 0.121552 Fe\n0.008571 0.863568 0.458628 Fe\n0.003874 0.874171 0.791255 Fe\n0.123928 0.751591 0.331728 Fe\n0.128925 0.742185 0.667615 Fe\n0.119668 0.749450 0.999550 Fe\n0.125235 0.250948 0.168437 Fe\n0.130330 0.252427 0.501191 Fe\n0.123855 0.240525 0.834526 Fe\n0.243089 0.365120 0.041127 Fe\n0.250558 0.383686 0.376753 Fe\n0.238824 0.375971 0.711284 Fe\n0.251946 0.625241 0.124204 Fe\n0.251927 0.126190 0.292014 Fe\n0.241954 0.122590 0.626844 Fe\n0.248396 0.120089 0.960440 Fe\n0.256779 0.874583 0.211462 Fe\n0.251866 0.872128 0.541188 Fe\n0.255936 0.868203 0.875285 Fe\n0.376468 0.491421 0.249493 Fe\n0.364811 0.499260 0.582893 Fe\n0.379673 0.500778 0.920044 Fe\n0.387260 0.997392 0.082044 Fe\n0.372516 -0.000093 0.418163 Fe\n0.372017 0.000219 0.751467 Fe\n0.502600 0.626826 0.041178 Fe\n0.493333 0.631549 0.374829 Fe\n0.498271 0.625585 0.708183 Fe\n0.498837 0.873851 0.625151 Fe\n0.502903 0.377045 0.124919 Fe\n0.499406 0.384442 0.462255 Fe\n0.489905 0.381774 0.792024 Fe\n0.509944 0.129274 0.211858 Fe\n0.498414 0.125087 0.541690 Fe\n0.504377 0.114383 0.878151 Fe\n0.624339 0.250084 0.001932 Fe\n0.626145 0.256753 0.333329 Fe\n0.620391 0.251551 0.666521 Fe\n0.624497 0.756253 0.165797 Fe\n0.628028 0.753537 0.498826 Fe\n0.626161 0.747299 0.832213 Fe\n0.742793 0.619844 0.289357 Fe\n0.746572 0.615688 0.621409 Fe\n0.748642 0.628785 0.959115 Fe\n0.748399 0.875159 0.039959 Fe\n0.739835 0.878727 0.372256 Fe\n0.762378 0.878458 0.708239 Fe\n0.749593 0.376219 0.876633 Fe\n0.752844 0.132437 0.124050 Fe\n0.750936 0.130385 0.461696 Fe\n0.757392 0.127475 0.789513 Fe\n0.870442 0.496787 0.080964 Fe\n0.869376 0.499546 0.417171 Fe\n0.873975 0.507818 0.748973 Fe\n0.879071 0.998158 0.248290 Fe\n0.873331 0.997007 0.582050 Fe\n0.881250 0.998988 0.919545 Fe\n0.999103 0.372949 0.291421 Fe\n0.990217 0.366827 0.623854 Fe\n0.997675 0.374618 0.958657 Fe\n0.007578 0.625711 0.127759 O\n0.986433 0.630472 0.463754 O\n0.985026 0.641443 0.796324 O\n0.011315 0.390375 0.035336 O\n0.008756 0.367776 0.371314 O\n0.010253 0.398866 0.704320 O\n0.012479 0.138591 0.293950 O\n0.008224 0.136298 0.618244 O\n0.006074 0.149315 0.953938 O\n0.012142 0.862164 0.203712 O\n0.015261 0.866604 0.539470 O\n0.007181 0.865976 0.870650 O\n0.235342 0.360726 0.294388 O\n0.239771 0.363685 0.628452 O\n0.234716 0.368222 0.960731 O\n0.244708 0.634077 0.205406 O\n0.242802 0.646924 0.546189 O\n0.242269 0.635674 0.881858 O\n0.240661 0.867276 0.125586 O\n0.239342 0.887470 0.464540 O\n0.230601 0.891209 0.795864 O\n0.268281 0.131286 0.036569 O\n0.242175 0.131670 0.369919 O\n0.270023 0.138203 0.703650 O\n0.234559 0.896352 0.288882 O\n0.257290 0.882255 0.621123 O\n0.228406 0.890755 0.955448 O\n0.266020 0.618853 0.043734 O\n0.260491 0.616507 0.369392 O\n0.271583 0.610864 0.703262 O\n0.261014 0.381992 0.121545 O\n0.261645 0.358948 0.453177 O\n0.256541 0.355835 0.788703 O\n0.255683 0.116928 0.213290 O\n0.263421 0.108902 0.544376 O\n0.260638 0.116988 0.881195 O\n0.491807 0.391334 0.046179 O\n0.489767 0.382034 0.378096 O\n0.492250 0.389939 0.710471 O\n0.483440 0.148374 0.288296 O\n0.491320 0.114839 0.619570 O\n0.491251 0.149153 0.953899 O\n0.484745 0.890062 0.202159 O\n0.485962 0.884462 0.543744 O\n0.489445 0.882198 0.869942 O\n0.495444 0.612205 0.120997 O\n0.517155 0.613278 0.454635 O\n0.515111 0.613810 0.785074 O\n0.487022 0.365366 0.200749 O\n0.480757 0.357137 0.539549 O\n0.509099 0.372867 0.871530 O\n0.507488 0.631873 0.627993 O\n0.512807 0.604294 0.294873 O\n0.519231 0.612075 0.964867 O\n0.518272 0.853821 0.046071 O\n0.507777 0.865545 0.379613 O\n0.504155 0.859908 0.705909 O\n0.504175 0.142416 0.127710 O\n0.509246 0.130881 0.462625 O\n0.511279 0.135425 0.795771 O\n0.737547 0.635528 0.037708 O\n0.743608 0.636787 0.371577 O\n0.733049 0.636223 0.704304 O\n0.733241 0.365652 0.119811 O\n0.737237 0.359530 0.453173 O\n0.746258 0.366462 0.795009 O\n0.739232 0.108974 0.204005 O\n0.729224 0.109467 0.539131 O\n0.741269 0.133560 0.874126 O\n0.740823 0.867455 0.628569 O\n0.770485 0.866316 0.295964 O\n0.766101 0.858379 0.963467 O\n0.731563 0.104803 0.044992 O\n0.758004 0.116909 0.376411 O\n0.732897 0.111489 0.711477 O\n0.760792 0.383240 0.629527 O\n0.762610 0.388156 0.957099 O\n0.772301 0.384690 0.296448 O\n0.758196 0.641065 0.211440 O\n0.759274 0.644076 0.545737 O\n0.755460 0.617748 0.880646 O\n0.758566 0.882853 0.119367 O\n0.763763 0.886872 0.454476 O\n0.763962 0.882762 0.789300 O\n0.993122 0.608901 0.289332 O\n0.991014 0.618295 0.619984 O\n0.985012 0.611350 0.955370 O\n0.980598 0.856892 0.045291 O\n0.996137 0.883738 0.379091 O\n0.994603 0.856334 0.713723 O\n0.989384 0.119166 0.128949 O\n0.991474 0.120011 0.456024 O\n0.987132 0.106653 0.796396 O\n0.013555 0.385004 0.214791 O\n0.020043 0.390678 0.545366 O\n0.991842 0.384009 0.878864 O\n",
"nsites": 160,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.68079405946838,
"density_atomic": 0.08826075033857136,
"volume": 1812.8103305969453,
"volume_molar": 6.823124363773087,
"formula_full": "Fe64 O96",
"formula_reduced": "Fe2O3",
"formula_anonymous": "A2B3",
"energy": -1254.16300346,
"energy_per_atom": -7.838518771625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1043.82700346,
"band_gap": 1.1979000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 217.999984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.080000Z",
"spacegroup": 1
}
]
}