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=id&page=10390",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=id&page=10388",
"results": [
{
"id": "mp-756285",
"created_at": "2022-09-04T14:41:11.369974Z",
"structure_string": "V4 O2 F10\n1.0\n2.633917 4.577154 0.000000\n-2.633917 4.577154 0.000000\n0.000000 3.147755 9.015725\nV O F\n4 2 10\ndirect\n0.033169 0.739477 0.867666 V\n0.741075 0.503260 0.628408 V\n0.496740 0.258925 0.371592 V\n0.260523 0.966831 0.132334 V\n0.358837 0.701333 0.757576 O\n0.298667 0.641163 0.242424 O\n0.123403 0.281625 0.499059 F\n0.031777 0.968223 0.000000 F\n0.470247 0.039249 0.244137 F\n0.781450 0.118859 0.751879 F\n0.718375 0.876597 0.500941 F\n0.206392 0.365549 0.005660 F\n0.527850 0.472150 0.500000 F\n0.634451 0.793608 0.994340 F\n0.960751 0.529753 0.755863 F\n0.881141 0.218550 0.248121 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.252177948170234,
"density_atomic": 0.0736023567518506,
"volume": 217.38434346530224,
"volume_molar": 8.181994471051476,
"formula_full": "V4 O2 F10",
"formula_reduced": "V2OF5",
"formula_anonymous": "AB2C5",
"energy": -114.05692547,
"energy_per_atom": -7.128557841875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.26292547,
"band_gap": 1.7274,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0008255,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.869000Z",
"spacegroup": 5
},
{
"id": "mp-756286",
"created_at": "2022-09-04T14:39:07.410738Z",
"structure_string": "La3 Ce4 O12\n1.0\n1.927053 14.299639 0.000000\n-1.927053 14.299639 0.000000\n0.000000 1.065238 5.529730\nLa Ce O\n3 4 12\ndirect\n0.000000 0.000000 0.000000 La\n0.427051 0.427051 0.526087 La\n0.572949 0.572949 0.473913 La\n0.151696 0.151696 0.835698 Ce\n0.285888 0.285888 0.714484 Ce\n0.848304 0.848304 0.164302 Ce\n0.714112 0.714112 0.285516 Ce\n0.635917 0.635917 0.107484 O\n0.513207 0.513207 0.238193 O\n0.350204 0.350204 0.396765 O\n0.216480 0.216480 0.528500 O\n0.649796 0.649796 0.603235 O\n0.074687 0.074687 0.707840 O\n0.925313 0.925313 0.292160 O\n0.486793 0.486793 0.761807 O\n0.783520 0.783520 0.471500 O\n0.213993 0.213993 0.030931 O\n0.786007 0.786007 0.969069 O\n0.364083 0.364083 0.892516 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"La",
"Ce",
"O"
],
"chemical_system": "Ce-La-O",
"density": 6.370526078032913,
"density_atomic": 0.062344901884814244,
"volume": 304.7562739789627,
"volume_molar": 9.659395681023362,
"formula_full": "La3 Ce4 O12",
"formula_reduced": "La3Ce4O12",
"formula_anonymous": "A3B4C12",
"energy": -171.34428376,
"energy_per_atom": -9.018120197894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.10028376,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0002228,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.740000Z",
"spacegroup": 12
},
{
"id": "mp-756288",
"created_at": "2022-09-04T14:42:27.861228Z",
"structure_string": "Li3 Cu4 Sn1 O8\n1.0\n2.907838 5.529479 0.000000\n-2.907838 5.529479 0.000000\n0.000000 3.014587 4.986654\nLi Cu Sn O\n3 4 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Sn\n0.274176 0.274176 0.256173 O\n0.241220 0.708600 0.759354 O\n0.708600 0.241220 0.759354 O\n0.795581 0.795581 0.241514 O\n0.204419 0.204419 0.758486 O\n0.291400 0.758780 0.240646 O\n0.758780 0.291400 0.240646 O\n0.725824 0.725824 0.743827 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Sn",
"O"
],
"chemical_system": "Cu-Li-O-Sn",
"density": 5.40239628509662,
"density_atomic": 0.09977605547701124,
"volume": 160.35911545617734,
"volume_molar": 6.0356572839136975,
"formula_full": "Li3 Cu4 Sn1 O8",
"formula_reduced": "Li3Cu4SnO8",
"formula_anonymous": "AB3C4D8",
"energy": -89.74641849999999,
"energy_per_atom": -5.609151156249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.2504185,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.303791,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.220000Z",
"spacegroup": 12
},
{
"id": "mp-756289",
"created_at": "2022-09-04T14:41:08.342865Z",
"structure_string": "Li4 Mn4 Fe4 O16\n1.0\n5.888174 0.000000 0.000000\n0.000000 5.888174 0.000000\n0.000000 0.000000 8.263569\nLi Mn Fe O\n4 4 4 16\ndirect\n0.000000 0.228561 0.000000 Li\n0.000000 0.771439 0.500000 Li\n0.228561 0.000000 0.250000 Li\n0.771439 0.000000 0.750000 Li\n0.238585 0.500000 0.250000 Mn\n0.500000 0.238585 0.000000 Mn\n0.500000 0.761415 0.500000 Mn\n0.761415 0.500000 0.750000 Mn\n0.255302 0.255302 0.625000 Fe\n0.255302 0.744698 0.875000 Fe\n0.744698 0.255302 0.375000 Fe\n0.744698 0.744698 0.125000 Fe\n0.015469 0.268455 0.256809 O\n0.015469 0.731545 0.243191 O\n0.268455 0.015469 0.993191 O\n0.268455 0.984531 0.506809 O\n0.263937 0.480603 0.015458 O\n0.263937 0.519397 0.484542 O\n0.480603 0.263937 0.234542 O\n0.480603 0.736063 0.265458 O\n0.519397 0.263937 0.765458 O\n0.519397 0.736063 0.734542 O\n0.736063 0.519397 0.515458 O\n0.736063 0.480603 0.984542 O\n0.731545 0.015469 0.006809 O\n0.731545 0.984531 0.493191 O\n0.984531 0.268455 0.743191 O\n0.984531 0.731545 0.756809 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.212954997614657,
"density_atomic": 0.0977302710085198,
"volume": 286.5028379749305,
"volume_molar": 6.162001494373232,
"formula_full": "Li4 Mn4 Fe4 O16",
"formula_reduced": "LiMnFeO4",
"formula_anonymous": "ABCD4",
"energy": -210.07025856,
"energy_per_atom": -7.502509234285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.38225856,
"band_gap": 1.1417,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0016785,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.905000Z",
"spacegroup": 95
},
{
"id": "mp-756290",
"created_at": "2022-09-04T14:43:06.992623Z",
"structure_string": "Tb4 Ga4 O12\n1.0\n5.320997 0.000000 0.000000\n0.000000 5.603950 0.000000\n0.000000 0.000000 7.659555\nTb Ga O\n4 4 12\ndirect\n0.019058 0.066184 0.750000 Tb\n0.480942 0.566184 0.750000 Tb\n0.519058 0.433816 0.250000 Tb\n0.980942 0.933816 0.250000 Tb\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.108785 0.537420 0.250000 O\n0.196431 0.801987 0.555954 O\n0.196431 0.801987 0.944046 O\n0.303569 0.301987 0.944046 O\n0.303569 0.301987 0.555954 O\n0.391215 0.037420 0.250000 O\n0.608785 0.962580 0.750000 O\n0.696431 0.698013 0.055954 O\n0.696431 0.698013 0.444046 O\n0.803569 0.198013 0.444046 O\n0.803569 0.198013 0.055954 O\n0.891215 0.462580 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tb",
"Ga",
"O"
],
"chemical_system": "Ga-O-Tb",
"density": 8.045324073302229,
"density_atomic": 0.08756674183355241,
"volume": 228.39721544072253,
"volume_molar": 6.877200902880383,
"formula_full": "Tb4 Ga4 O12",
"formula_reduced": "TbGaO3",
"formula_anonymous": "ABC3",
"energy": -152.54988677,
"energy_per_atom": -7.6274943385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.30588677,
"band_gap": 3.6356,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.567000Z",
"spacegroup": 62
},
{
"id": "mp-756291",
"created_at": "2022-09-04T14:41:31.742004Z",
"structure_string": "Li2 V4 Si4 O16\n1.0\n5.733282 0.000000 0.000000\n0.000000 5.827554 0.000000\n0.000000 0.000000 7.986691\nLi V Si O\n2 4 4 16\ndirect\n0.000000 0.825633 0.750000 Li\n0.000000 0.174367 0.250000 Li\n0.779999 0.500000 0.000000 V\n0.220001 0.500000 0.500000 V\n0.500000 0.784667 0.750000 V\n0.500000 0.215333 0.250000 V\n0.740329 0.734757 0.376808 Si\n0.259671 0.734757 0.123192 Si\n0.740329 0.265243 0.623192 Si\n0.259671 0.265243 0.876808 Si\n0.739851 0.504772 0.245675 O\n0.260149 0.504772 0.254325 O\n0.504828 0.721669 0.502600 O\n0.495172 0.721669 0.997400 O\n0.983960 0.723459 0.489375 O\n0.016040 0.723459 0.010625 O\n0.737833 0.975372 0.276413 O\n0.262167 0.975372 0.223587 O\n0.737833 0.024628 0.723587 O\n0.262167 0.024628 0.776413 O\n0.983960 0.276541 0.510625 O\n0.016040 0.276541 0.989375 O\n0.495172 0.278331 0.002600 O\n0.504828 0.278331 0.497400 O\n0.739851 0.495228 0.754325 O\n0.260149 0.495228 0.745675 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 3.6464956089177587,
"density_atomic": 0.09743541865488163,
"volume": 266.8434164797153,
"volume_molar": 6.180648518923652,
"formula_full": "Li2 V4 Si4 O16",
"formula_reduced": "LiV2(SiO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -211.48040477,
"energy_per_atom": -8.133861721923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.68840477,
"band_gap": 0.6507999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2886134,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.155000Z",
"spacegroup": 17
},
{
"id": "mp-756292",
"created_at": "2022-09-04T14:44:49.989492Z",
"structure_string": "Li4 Fe6 Co2 O16\n1.0\n2.951712 -5.112516 0.000000\n2.951712 5.112516 0.000000\n0.000000 0.000000 9.377168\nLi Fe Co O\n4 6 2 16\ndirect\n0.333333 0.666667 0.896131 Li\n0.000000 0.000000 0.993900 Li\n0.000000 0.000000 0.493900 Li\n0.666667 0.333333 0.396131 Li\n0.170225 0.829775 0.211587 Fe\n0.170225 0.340450 0.211587 Fe\n0.659550 0.829775 0.211587 Fe\n0.340450 0.170225 0.711587 Fe\n0.829775 0.659550 0.711587 Fe\n0.829775 0.170225 0.711587 Fe\n0.333333 0.666667 0.482961 Co\n0.666667 0.333333 0.982961 Co\n0.171074 0.828926 0.597316 O\n0.045247 0.522623 0.348952 O\n0.333333 0.666667 0.102764 O\n0.000000 0.000000 0.304317 O\n0.000000 0.000000 0.804317 O\n0.171074 0.342148 0.597316 O\n0.477377 0.954753 0.348952 O\n0.477377 0.522623 0.348952 O\n0.342148 0.171074 0.097316 O\n0.657852 0.828926 0.597316 O\n0.522623 0.477377 0.848952 O\n0.522623 0.045247 0.848952 O\n0.666667 0.333333 0.602764 O\n0.828926 0.657852 0.097316 O\n0.954753 0.477377 0.848952 O\n0.828926 0.171074 0.097316 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.322390343628962,
"density_atomic": 0.09893448052796028,
"volume": 283.01558617965156,
"volume_molar": 6.086998918742044,
"formula_full": "Li4 Fe6 Co2 O16",
"formula_reduced": "Li2Fe3CoO8",
"formula_anonymous": "AB2C3D8",
"energy": -196.51851883,
"energy_per_atom": -7.018518529642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.71451883,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.9995095,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.705000Z",
"spacegroup": 186
},
{
"id": "mp-756293",
"created_at": "2022-09-04T14:41:00.254107Z",
"structure_string": "La4 Hf2 O10\n1.0\n2.830259 6.295432 0.000000\n-2.830259 6.295432 0.000000\n0.000000 3.202942 7.220350\nLa Hf O\n4 2 10\ndirect\n0.369382 0.342724 0.768520 La\n0.342724 0.369382 0.268520 La\n0.657276 0.630618 0.731480 La\n0.630618 0.657276 0.231480 La\n0.000000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.239938 0.610622 0.967072 O\n0.610622 0.239938 0.467072 O\n0.989508 0.678178 0.634415 O\n0.321822 0.010492 0.865585 O\n0.678178 0.989508 0.134415 O\n0.010492 0.321822 0.365585 O\n0.389378 0.760062 0.532928 O\n0.842956 0.157044 0.750000 O\n0.760062 0.389378 0.032928 O\n0.157044 0.842956 0.250000 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"La",
"Hf",
"O"
],
"chemical_system": "Hf-La-O",
"density": 6.922217783951068,
"density_atomic": 0.06218419542052999,
"volume": 257.30010482241653,
"volume_molar": 9.68435905502092,
"formula_full": "La4 Hf2 O10",
"formula_reduced": "La2HfO5",
"formula_anonymous": "AB2C5",
"energy": -151.74509427,
"energy_per_atom": -9.484068391875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.87509427,
"band_gap": 4.1968,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.105000Z",
"spacegroup": 15
},
{
"id": "mp-756294",
"created_at": "2022-09-04T14:44:25.218109Z",
"structure_string": "Li4 Ti4 O10\n1.0\n3.089121 -7.906559 0.000000\n3.089121 7.906559 0.000000\n0.000000 0.000000 5.247143\nLi Ti O\n4 4 10\ndirect\n0.592873 0.703633 0.359407 Li\n0.703633 0.592873 0.859407 Li\n0.407127 0.296367 0.359407 Li\n0.296367 0.407127 0.859407 Li\n0.986464 0.700963 0.359741 Ti\n0.700963 0.986464 0.859741 Ti\n0.299037 0.013536 0.859741 Ti\n0.013536 0.299037 0.359741 Ti\n0.000000 0.500000 0.434500 O\n0.592369 0.725759 0.974809 O\n0.725759 0.592369 0.474809 O\n0.990569 0.241156 0.011407 O\n0.241156 0.990569 0.511407 O\n0.758844 0.009431 0.511407 O\n0.009431 0.758844 0.011407 O\n0.407631 0.274241 0.974809 O\n0.274241 0.407631 0.474809 O\n0.500000 0.000000 0.934500 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 2.4568116961218474,
"density_atomic": 0.07022587730786252,
"volume": 256.3157726188308,
"volume_molar": 8.575387009548628,
"formula_full": "Li4 Ti4 O10",
"formula_reduced": "Li2Ti2O5",
"formula_anonymous": "A2B2C5",
"energy": -145.00802618,
"energy_per_atom": -8.056001454444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.13802618,
"band_gap": 3.4224,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.6e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.027000Z",
"spacegroup": 37
},
{
"id": "mp-756295",
"created_at": "2022-09-04T14:40:24.618784Z",
"structure_string": "Li4 V4 As4 C4 O28\n1.0\n0.250783 6.429424 5.504417\n0.249376 -6.430162 5.505452\n8.672941 0.001361 -5.445789\nLi V As C O\n4 4 4 4 28\ndirect\n0.497078 0.917088 0.167080 Li\n0.997117 0.417095 0.167156 Li\n0.832782 0.752793 0.832778 Li\n0.332792 0.252848 0.832840 Li\n0.427715 0.692180 0.326143 V\n0.057803 0.822436 0.673885 V\n0.927595 0.192085 0.326083 V\n0.557781 0.322472 0.673891 V\n0.694272 0.460928 0.442581 As\n0.194266 0.960939 0.442609 As\n0.789069 0.055803 0.557427 As\n0.289040 0.555767 0.557419 As\n0.775863 0.016580 0.059003 C\n0.275860 0.516635 0.059069 C\n0.733411 0.474108 0.940973 C\n0.233392 0.974126 0.940948 C\n0.338932 0.027891 0.071647 O\n0.838945 0.527857 0.071670 O\n0.222053 0.411074 0.928347 O\n0.722073 0.911059 0.928290 O\n0.900833 0.167497 0.120163 O\n0.400840 0.667552 0.120199 O\n0.582431 0.349223 0.879836 O\n0.082413 0.849243 0.879818 O\n0.725662 0.993240 0.164588 O\n0.225682 0.493331 0.164673 O\n0.756775 0.524278 0.835391 O\n0.256764 0.024275 0.835344 O\n0.573691 0.549762 0.329523 O\n0.073672 0.049714 0.329507 O\n0.699983 0.176188 0.670399 O\n0.199966 0.676199 0.670384 O\n0.779709 0.341627 0.327397 O\n0.279742 0.841689 0.327414 O\n0.908502 0.970574 0.672704 O\n0.408499 0.470575 0.672716 O\n0.625874 0.904302 0.395541 O\n0.125849 0.404236 0.395534 O\n0.845481 0.624445 0.604462 O\n0.345490 0.124462 0.604481 O\n0.557937 0.327929 0.480626 O\n0.057918 0.827901 0.480604 O\n0.922088 0.192153 0.519418 O\n0.422056 0.692143 0.519440 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"V",
"As",
"C",
"O"
],
"chemical_system": "As-C-Li-O-V",
"density": 2.701231475278002,
"density_atomic": 0.06967748135239356,
"volume": 631.4809196025642,
"volume_molar": 8.64287951159292,
"formula_full": "Li4 V4 As4 C4 O28",
"formula_reduced": "LiVAsCO7",
"formula_anonymous": "ABCDE7",
"energy": -327.1119039,
"energy_per_atom": -7.434361452272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.0759039,
"band_gap": 1.7254,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.56e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.478000Z",
"spacegroup": 4
},
{
"id": "mp-756296",
"created_at": "2022-09-04T14:42:06.398407Z",
"structure_string": "Er4 Ti4 O12\n1.0\n5.303883 0.000000 0.000000\n0.000000 5.688936 0.000000\n0.000000 0.000000 7.660294\nEr Ti O\n4 4 12\ndirect\n0.023066 0.926055 0.250000 Er\n0.476934 0.426055 0.250000 Er\n0.523066 0.573945 0.750000 Er\n0.976934 0.073945 0.750000 Er\n0.000000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.127044 0.451039 0.750000 O\n0.187413 0.194928 0.060648 O\n0.187413 0.194928 0.439352 O\n0.312587 0.694928 0.060648 O\n0.312587 0.694928 0.439352 O\n0.372956 0.951039 0.750000 O\n0.627044 0.048961 0.250000 O\n0.687413 0.305072 0.560648 O\n0.687413 0.305072 0.939352 O\n0.812587 0.805072 0.560648 O\n0.812587 0.805072 0.939352 O\n0.872956 0.548961 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Er",
"Ti",
"O"
],
"chemical_system": "Er-O-Ti",
"density": 7.561352072588911,
"density_atomic": 0.08652857953161334,
"volume": 231.137505183394,
"volume_molar": 6.959712955648142,
"formula_full": "Er4 Ti4 O12",
"formula_reduced": "ErTiO3",
"formula_anonymous": "ABC3",
"energy": -182.10885407,
"energy_per_atom": -9.1054427035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.86485407000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9341065,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.050000Z",
"spacegroup": 62
},
{
"id": "mp-756297",
"created_at": "2022-09-04T14:47:16.137778Z",
"structure_string": "Zn2 In4 O8\n1.0\n0.000000 4.527580 4.527580\n4.527580 0.000000 4.527580\n4.527580 4.527580 0.000000\nZn In O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.125000 0.125000 0.625000 In\n0.125000 0.625000 0.125000 In\n0.625000 0.125000 0.125000 In\n0.125000 0.125000 0.125000 In\n0.881105 0.881105 0.881105 O\n0.356685 0.881105 0.881105 O\n0.881105 0.356685 0.881105 O\n0.881105 0.881105 0.356685 O\n0.368895 0.368895 0.893315 O\n0.368895 0.893315 0.368895 O\n0.368895 0.368895 0.368895 O\n0.893315 0.368895 0.368895 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"In",
"O"
],
"chemical_system": "In-O-Zn",
"density": 6.423869048604607,
"density_atomic": 0.07542227733843049,
"volume": 185.62154968060707,
"volume_molar": 7.984565001899636,
"formula_full": "Zn2 In4 O8",
"formula_reduced": "ZnIn2O4",
"formula_anonymous": "AB2C4",
"energy": -79.83016024999999,
"energy_per_atom": -5.702154303571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.33416025,
"band_gap": 1.1790999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.6e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.536000Z",
"spacegroup": 227
}
]
}