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_magnetic&page=10382",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=10380",
"results": [
{
"id": "mp-1246335",
"created_at": "2022-09-04T14:39:05.410420Z",
"structure_string": "Zr2 Ni8 N8\n1.0\n5.444756 0.434753 -0.057204\n2.470475 5.171972 0.358820\n1.532869 2.804804 7.363515\nZr Ni N\n2 8 8\ndirect\n0.762114 0.740416 0.806210 Zr\n0.237886 0.259584 0.193790 Zr\n0.657273 0.664167 0.216276 Ni\n0.342727 0.335833 0.783724 Ni\n0.797603 0.173046 0.915342 Ni\n0.202397 0.826954 0.084658 Ni\n0.726867 0.481667 0.553240 Ni\n0.273133 0.518333 0.446760 Ni\n0.216998 0.950267 0.616662 Ni\n0.783002 0.049733 0.383338 Ni\n0.050740 0.737437 0.588503 N\n0.949260 0.262564 0.411497 N\n0.908330 0.772529 0.029363 N\n0.091670 0.227471 0.970637 N\n0.537029 0.547040 0.765080 N\n0.462971 0.452960 0.234920 N\n0.608372 0.859563 0.363283 N\n0.391628 0.140437 0.636717 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zr",
"Ni",
"N"
],
"chemical_system": "N-Ni-Zr",
"density": 6.530929078211935,
"density_atomic": 0.0926567957296573,
"volume": 194.2652976314679,
"volume_molar": 6.499405372888857,
"formula_full": "Zr2 Ni8 N8",
"formula_reduced": "Zr(NiN)4",
"formula_anonymous": "AB4C4",
"energy": -133.99934766,
"energy_per_atom": -7.444408203333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.11134766,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.395000Z",
"spacegroup": 2
},
{
"id": "mp-753532",
"created_at": "2022-09-04T14:48:25.145573Z",
"structure_string": "Nb4 O6 F4\n1.0\n5.221577 0.000000 0.000000\n-0.150954 5.780577 0.000000\n-2.321377 -1.779012 6.281751\nNb O F\n4 6 4\ndirect\n0.069259 0.672980 0.191835 Nb\n0.425102 0.806608 0.821343 Nb\n0.574898 0.193392 0.178657 Nb\n0.930741 0.327020 0.808165 Nb\n0.746288 0.645604 0.901881 O\n0.651639 0.149341 0.906069 O\n0.145859 0.516864 0.727109 O\n0.854141 0.483136 0.272891 O\n0.348361 0.850659 0.093931 O\n0.253712 0.354396 0.098119 O\n0.614227 0.245626 0.502168 F\n0.922112 0.002610 0.283667 F\n0.077888 0.997390 0.716333 F\n0.385773 0.754374 0.497832 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Nb",
"O",
"F"
],
"chemical_system": "F-Nb-O",
"density": 4.760881370034076,
"density_atomic": 0.0738370676421569,
"volume": 189.60666298192442,
"volume_molar": 8.155985810793075,
"formula_full": "Nb4 O6 F4",
"formula_reduced": "Nb2O3F2",
"formula_anonymous": "A2B2C3",
"energy": -120.19100302,
"energy_per_atom": -8.585071644285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.22100301999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.97e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:25.075000Z",
"spacegroup": 2
},
{
"id": "mp-771005",
"created_at": "2022-09-04T14:39:10.298536Z",
"structure_string": "Lu4 Ta12 O36\n1.0\n6.435885 0.000000 0.000000\n0.000000 7.620504 0.000000\n0.000000 0.000000 12.610960\nLu Ta O\n4 12 36\ndirect\n0.054981 0.250000 0.458774 Lu\n0.445019 0.750000 0.958774 Lu\n0.554981 0.250000 0.041226 Lu\n0.945019 0.750000 0.541226 Lu\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.205287 0.002660 0.712573 Ta\n0.205287 0.497340 0.712573 Ta\n0.294713 0.502660 0.212573 Ta\n0.294713 0.997340 0.212573 Ta\n0.500000 0.000000 0.500000 Ta\n0.500000 0.500000 0.500000 Ta\n0.705287 0.002660 0.787427 Ta\n0.705287 0.497340 0.787427 Ta\n0.794713 0.502660 0.287427 Ta\n0.794713 0.997340 0.287427 Ta\n0.016005 0.042413 0.842883 O\n0.016005 0.457587 0.842883 O\n0.087533 0.750000 0.975046 O\n0.102367 0.039257 0.333078 O\n0.102367 0.460743 0.333078 O\n0.165152 0.250000 0.669670 O\n0.206175 0.750000 0.696747 O\n0.204562 0.541075 0.535960 O\n0.204562 0.958925 0.535960 O\n0.295438 0.458925 0.035960 O\n0.295438 0.041075 0.035960 O\n0.293825 0.250000 0.196747 O\n0.334848 0.750000 0.169670 O\n0.397633 0.539257 0.833078 O\n0.397633 0.960743 0.833078 O\n0.412467 0.250000 0.475046 O\n0.483995 0.542413 0.342883 O\n0.483995 0.957587 0.342883 O\n0.516005 0.042413 0.657117 O\n0.516005 0.457587 0.657117 O\n0.587533 0.750000 0.524954 O\n0.602367 0.039257 0.166922 O\n0.602367 0.460743 0.166922 O\n0.665152 0.250000 0.830330 O\n0.706175 0.750000 0.803253 O\n0.704562 0.541075 0.964040 O\n0.704562 0.958925 0.964040 O\n0.795438 0.041075 0.464040 O\n0.795438 0.458925 0.464040 O\n0.793825 0.250000 0.303253 O\n0.834848 0.750000 0.330330 O\n0.897633 0.539257 0.666922 O\n0.897633 0.960743 0.666922 O\n0.912467 0.250000 0.024954 O\n0.983995 0.542413 0.157117 O\n0.983995 0.957587 0.157117 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Lu",
"Ta",
"O"
],
"chemical_system": "Lu-O-Ta",
"density": 9.255035743018412,
"density_atomic": 0.08407429317012928,
"volume": 618.500590837855,
"volume_molar": 7.162880034939864,
"formula_full": "Lu4 Ta12 O36",
"formula_reduced": "LuTa3O9",
"formula_anonymous": "AB3C9",
"energy": -519.8388904,
"energy_per_atom": -9.996901738461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -495.1068904,
"band_gap": 2.6285,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0945426,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.775000Z",
"spacegroup": 62
},
{
"id": "mp-627206",
"created_at": "2022-09-04T14:48:25.164604Z",
"structure_string": "Si20 H20 O30\n1.0\n8.061236 0.000000 0.000000\n3.548118 9.618134 0.000000\n3.814258 0.004910 12.213419\nSi H O\n20 20 30\ndirect\n0.291186 0.182098 0.875701 Si\n0.300913 0.363526 0.642725 Si\n0.666499 0.927313 0.091761 Si\n0.664841 0.509168 0.415199 Si\n0.270308 0.905739 0.715932 Si\n0.847237 0.614295 0.825347 Si\n0.760304 0.124792 0.236107 Si\n0.022671 0.424571 0.191230 Si\n0.813049 0.993109 0.780900 Si\n0.611163 0.515754 0.697530 Si\n0.208290 0.005474 0.206989 Si\n0.430935 0.554248 0.290430 Si\n0.821912 0.232976 0.546375 Si\n0.541197 0.228094 0.942054 Si\n0.171660 0.802307 0.464222 Si\n0.407663 0.705764 0.049777 Si\n0.286901 0.137953 0.498459 Si\n0.921407 0.375156 0.037122 Si\n0.755317 0.825995 0.486303 Si\n0.098724 0.619801 0.987927 Si\n0.107856 0.056197 0.888879 H\n0.104323 0.593952 0.629680 H\n0.041867 0.073203 0.624867 H\n0.505937 0.314939 0.311658 H\n0.943788 0.367576 0.626014 H\n0.087672 0.837775 0.154738 H\n0.105640 0.695878 0.332472 H\n0.723520 0.243828 0.055066 H\n0.045935 0.852986 0.980886 H\n0.902796 0.591140 0.447365 H\n0.064146 0.338799 0.808657 H\n0.620886 0.731832 0.198704 H\n0.503563 0.944587 0.568596 H\n0.752197 0.407688 0.896756 H\n0.766942 0.836413 0.302794 H\n0.896688 0.679165 0.170915 H\n0.597582 0.172842 0.677074 H\n0.465468 0.467924 0.910501 H\n0.003372 0.974646 0.368040 H\n0.254248 0.559395 0.168484 H\n0.241234 0.033527 0.855363 O\n0.105737 0.516775 0.681719 O\n0.761409 0.017877 0.144633 O\n0.848325 0.475381 0.308192 O\n0.041865 0.989273 0.726375 O\n0.721073 0.589161 0.752886 O\n0.985222 0.092093 0.220345 O\n0.400582 0.403454 0.328995 O\n0.749628 0.123245 0.871288 O\n0.816478 0.370951 0.632255 O\n0.208471 0.850669 0.127355 O\n0.206882 0.660304 0.367949 O\n0.046572 0.126513 0.550882 O\n0.760363 0.297997 0.098365 O\n0.948600 0.815533 0.519884 O\n0.304815 0.641796 0.977989 O\n0.108610 0.242643 0.981754 O\n0.214748 0.291198 0.567685 O\n0.967756 0.796078 0.989573 O\n0.774623 0.646552 0.480635 O\n0.199654 0.292940 0.776735 O\n0.696947 0.791588 0.191383 O\n0.357058 0.010780 0.610238 O\n0.854594 0.436093 0.907566 O\n0.845064 0.845733 0.347023 O\n0.024217 0.604028 0.145649 O\n0.733134 0.134357 0.654683 O\n0.562706 0.386594 0.867997 O\n0.137626 0.933679 0.353410 O\n0.366281 0.581596 0.165142 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Si",
"H",
"O"
],
"chemical_system": "H-O-Si",
"density": 1.8620137361946314,
"density_atomic": 0.07392108358542329,
"volume": 946.9558156450443,
"volume_molar": 8.146716021878667,
"formula_full": "Si20 H20 O30",
"formula_reduced": "Si2H2O3",
"formula_anonymous": "A2B2C3",
"energy": -430.73588567,
"energy_per_atom": -6.153369795285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.54588567,
"band_gap": 1.5458000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042699,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:17.600000Z",
"spacegroup": 1
},
{
"id": "mp-190",
"created_at": "2022-09-04T14:48:25.166505Z",
"structure_string": "Re1 O3\n1.0\n3.796324 0.000000 0.000000\n0.000000 3.796324 0.000000\n0.000000 0.000000 3.796324\nRe O\n1 3\ndirect\n0.000000 0.000000 0.000000 Re\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Re",
"O"
],
"chemical_system": "O-Re",
"density": 7.10813748506322,
"density_atomic": 0.07310888825914373,
"volume": 54.71290967825269,
"volume_molar": 8.2372210867901,
"formula_full": "Re1 O3",
"formula_reduced": "ReO3",
"formula_anonymous": "AB3",
"energy": -35.82995324,
"energy_per_atom": -8.95748831,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.76895324,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008324,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:32.964000Z",
"spacegroup": 221
},
{
"id": "mp-975656",
"created_at": "2022-09-04T14:39:09.489481Z",
"structure_string": "Pr2 Ni1 Ir1\n1.0\n0.000000 3.555850 3.555850\n3.555850 0.000000 3.555850\n3.555850 3.555850 0.000000\nPr Ni Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pr",
"Ni",
"Ir"
],
"chemical_system": "Ir-Ni-Pr",
"density": 9.837674599565817,
"density_atomic": 0.044483576602469446,
"volume": 89.92082708965324,
"volume_molar": 13.537896949737826,
"formula_full": "Pr2 Ni1 Ir1",
"formula_reduced": "Pr2NiIr",
"formula_anonymous": "ABC2",
"energy": -25.79033674,
"energy_per_atom": -6.447584185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.79033674,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.685000Z",
"spacegroup": 225
},
{
"id": "mp-1025450",
"created_at": "2022-09-04T14:39:05.497489Z",
"structure_string": "Ce2 Fe2 Si4\n1.0\n2.036073 -8.251360 0.000000\n2.036073 8.251360 0.000000\n0.000000 0.000000 4.022424\nCe Fe Si\n2 2 4\ndirect\n0.609839 0.390161 0.250000 Ce\n0.390161 0.609839 0.750000 Ce\n0.250298 0.749702 0.250000 Fe\n0.749702 0.250298 0.750000 Fe\n0.963546 0.036454 0.250000 Si\n0.036454 0.963546 0.750000 Si\n0.814683 0.185317 0.250000 Si\n0.185317 0.814683 0.750000 Si\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ce",
"Fe",
"Si"
],
"chemical_system": "Ce-Fe-Si",
"density": 6.195414084483441,
"density_atomic": 0.05919067107092989,
"volume": 135.1564335267186,
"volume_molar": 10.174138341468533,
"formula_full": "Ce2 Fe2 Si4",
"formula_reduced": "CeFeSi2",
"formula_anonymous": "ABC2",
"energy": -55.73227976,
"energy_per_atom": -6.96653497,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.01627976,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.63e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.588000Z",
"spacegroup": 63
},
{
"id": "mp-1104334",
"created_at": "2022-09-04T14:48:25.263076Z",
"structure_string": "Nb7 Co6\n1.0\n-2.488022 -4.309381 0.000000\n2.488022 -4.309381 0.000000\n0.000000 -2.872921 8.706517\nNb Co\n7 6\ndirect\n0.000000 0.000000 0.000000 Nb\n0.166628 0.166628 0.500115 Nb\n0.833372 0.833372 0.499885 Nb\n0.347380 0.347380 0.957860 Nb\n0.652620 0.652620 0.042140 Nb\n0.450366 0.450366 0.648902 Nb\n0.549634 0.549634 0.351098 Nb\n0.579425 0.093328 0.233919 Co\n0.093328 0.093328 0.233919 Co\n0.093328 0.579425 0.233919 Co\n0.420575 0.906672 0.766081 Co\n0.906672 0.906672 0.766081 Co\n0.906672 0.420575 0.766081 Co\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Nb",
"Co"
],
"chemical_system": "Co-Nb",
"density": 8.929249449844175,
"density_atomic": 0.06963054517971008,
"volume": 186.69967277217472,
"volume_molar": 8.648705455999812,
"formula_full": "Nb7 Co6",
"formula_reduced": "Nb7Co6",
"formula_anonymous": "A6B7",
"energy": -115.60579216,
"energy_per_atom": -8.892753243076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.60579216,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003644,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:34.933000Z",
"spacegroup": 166
},
{
"id": "mp-4321",
"created_at": "2022-09-04T14:39:05.547540Z",
"structure_string": "Mg4 Si4 O12\n1.0\n4.476381 4.759637 0.000000\n-4.476381 4.759637 0.000000\n0.000000 1.135909 4.930810\nMg Si O\n4 4 12\ndirect\n0.096968 0.903032 0.750000 Mg\n0.903032 0.096968 0.250000 Mg\n0.729564 0.270436 0.750000 Mg\n0.270436 0.729564 0.250000 Mg\n0.207256 0.387694 0.782787 Si\n0.612306 0.792744 0.717213 Si\n0.792744 0.612306 0.217213 Si\n0.387694 0.207256 0.282787 Si\n0.408273 0.294895 0.573736 O\n0.705105 0.591727 0.926264 O\n0.591727 0.705105 0.426264 O\n0.294895 0.408273 0.073736 O\n0.612989 0.145691 0.131929 O\n0.854309 0.387011 0.368071 O\n0.387011 0.854309 0.868071 O\n0.145691 0.612989 0.631929 O\n0.029173 0.213020 0.858335 O\n0.786980 0.970827 0.641665 O\n0.970827 0.786980 0.141665 O\n0.213020 0.029173 0.358335 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.173545868268387,
"density_atomic": 0.09518770505860312,
"volume": 210.111169165039,
"volume_molar": 6.326595179800184,
"formula_full": "Mg4 Si4 O12",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -151.83405215,
"energy_per_atom": -7.591702607499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.59005215,
"band_gap": 4.5306,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009927,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.601000Z",
"spacegroup": 15
},
{
"id": "mp-1207381",
"created_at": "2022-09-04T14:39:05.577892Z",
"structure_string": "Zr2 Si6 Pd6\n1.0\n1.925552 -7.866639 0.000000\n1.925552 7.866639 0.000000\n0.000000 0.000000 7.132011\nZr Si Pd\n2 6 6\ndirect\n0.988809 0.011191 0.250000 Zr\n0.011191 0.988809 0.750000 Zr\n0.573641 0.426359 0.032287 Si\n0.426359 0.573641 0.967713 Si\n0.426359 0.573641 0.532287 Si\n0.573641 0.426359 0.467713 Si\n0.738232 0.261768 0.250000 Si\n0.261768 0.738232 0.750000 Si\n0.339750 0.660250 0.250000 Pd\n0.660250 0.339750 0.750000 Pd\n0.824669 0.175331 0.553075 Pd\n0.175331 0.824669 0.446925 Pd\n0.175331 0.824669 0.053075 Pd\n0.824669 0.175331 0.946925 Pd\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zr",
"Si",
"Pd"
],
"chemical_system": "Pd-Si-Zr",
"density": 7.6044898501746925,
"density_atomic": 0.06479501033592042,
"volume": 216.0660200132543,
"volume_molar": 9.294142756948531,
"formula_full": "Zr2 Si6 Pd6",
"formula_reduced": "Zr(SiPd)3",
"formula_anonymous": "AB3C3",
"energy": -90.53748189,
"energy_per_atom": -6.466962992142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.96348189,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003492,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.816000Z",
"spacegroup": 63
},
{
"id": "mp-640266",
"created_at": "2022-09-04T14:39:05.599895Z",
"structure_string": "Ca9 Al6 O18\n1.0\n7.667807 0.000000 0.000000\n0.000000 7.667807 0.000000\n0.000000 0.000000 7.667807\nCa Al O\n9 6 18\ndirect\n0.792239 0.792239 0.207761 Ca\n0.207761 0.207761 0.792239 Ca\n0.792239 0.792239 0.792239 Ca\n0.792239 0.207761 0.207761 Ca\n0.500000 0.500000 0.500000 Ca\n0.792239 0.207761 0.792239 Ca\n0.207761 0.792239 0.792239 Ca\n0.207761 0.792239 0.207761 Ca\n0.207761 0.207761 0.207761 Ca\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.733252 O\n0.000000 0.266748 0.000000 O\n0.000000 0.500000 0.737295 O\n0.500000 0.737295 0.000000 O\n0.262705 0.000000 0.500000 O\n0.737295 0.000000 0.500000 O\n0.733252 0.000000 0.000000 O\n0.000000 0.000000 0.266748 O\n0.000000 0.500000 0.262705 O\n0.500000 0.262705 0.000000 O\n0.000000 0.737295 0.500000 O\n0.500000 0.000000 0.737295 O\n0.262705 0.500000 0.000000 O\n0.266748 0.000000 0.000000 O\n0.000000 0.733252 0.000000 O\n0.000000 0.262705 0.500000 O\n0.737295 0.500000 0.000000 O\n0.500000 0.000000 0.262705 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Ca",
"Al",
"O"
],
"chemical_system": "Al-Ca-O",
"density": 2.9856004901474527,
"density_atomic": 0.07319820321742021,
"volume": 450.83073831717275,
"volume_molar": 8.227170197214361,
"formula_full": "Ca9 Al6 O18",
"formula_reduced": "Ca3Al2O6",
"formula_anonymous": "A2B3C6",
"energy": -224.00427774,
"energy_per_atom": -6.7880084163636365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.63827774,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042842,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.787000Z",
"spacegroup": 221
},
{
"id": "mp-1185061",
"created_at": "2022-09-04T14:48:25.176631Z",
"structure_string": "La1 Sm1 Ir2\n1.0\n0.000000 3.556818 3.556818\n3.556818 0.000000 3.556818\n3.556818 3.556818 0.000000\nLa Sm Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Sm",
"Ir"
],
"chemical_system": "Ir-La-Sm",
"density": 12.430837175267571,
"density_atomic": 0.044447267420277,
"volume": 89.99428383701235,
"volume_molar": 13.548956121547032,
"formula_full": "La1 Sm1 Ir2",
"formula_reduced": "LaSmIr2",
"formula_anonymous": "ABC2",
"energy": -29.78504978,
"energy_per_atom": -7.446262445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.78504978,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:38.018000Z",
"spacegroup": 225
}
]
}