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=formula_anonymous&page=10228",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=10226",
"results": [
{
"id": "mp-770413",
"created_at": "2022-09-04T14:45:40.034209Z",
"structure_string": "La4 Ho4 O12\n1.0\n6.085854 0.000000 0.000000\n0.000000 6.033146 0.000000\n0.000000 0.021241 8.510605\nLa Ho O\n4 4 12\ndirect\n0.991785 0.023975 0.750929 La\n0.491785 0.476025 0.249071 La\n0.508215 0.523975 0.750929 La\n0.008215 0.976025 0.249071 La\n0.500000 0.000000 0.500000 Ho\n0.500000 0.000000 0.000000 Ho\n0.000000 0.500000 0.500000 Ho\n0.000000 0.500000 0.000000 Ho\n0.389244 0.040324 0.251589 O\n0.175805 0.176360 0.960865 O\n0.812739 0.186907 0.435481 O\n0.312739 0.313093 0.564519 O\n0.675805 0.323640 0.039135 O\n0.889244 0.459676 0.748411 O\n0.110756 0.540324 0.251589 O\n0.324195 0.676360 0.960865 O\n0.687261 0.686907 0.435481 O\n0.187261 0.813093 0.564519 O\n0.824195 0.823640 0.039135 O\n0.610756 0.959676 0.748411 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"Ho",
"O"
],
"chemical_system": "Ho-La-O",
"density": 7.4786134019316926,
"density_atomic": 0.0640035697114128,
"volume": 312.48257074063946,
"volume_molar": 9.409070130233943,
"formula_full": "La4 Ho4 O12",
"formula_reduced": "LaHoO3",
"formula_anonymous": "ABC3",
"energy": -174.92115791999998,
"energy_per_atom": -8.746057896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.67715792,
"band_gap": 4.024699999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.792000Z",
"spacegroup": 14
},
{
"id": "mp-581575",
"created_at": "2022-09-04T14:45:52.929041Z",
"structure_string": "Eu6 Ge6 S18\n1.0\n8.471606 0.000000 0.000000\n2.186423 8.259151 0.000000\n1.940362 3.882953 11.021469\nEu Ge S\n6 6 18\ndirect\n0.753863 0.739154 0.499777 Eu\n0.573751 0.944650 0.814838 Eu\n0.246137 0.260846 0.500223 Eu\n0.108465 0.742249 0.137006 Eu\n0.891535 0.257751 0.862994 Eu\n0.426249 0.055350 0.185162 Eu\n0.094842 0.841037 0.804084 Ge\n0.769208 0.275457 0.470652 Ge\n0.905158 0.158963 0.195916 Ge\n0.230792 0.724543 0.529348 Ge\n0.447172 0.480873 0.813454 Ge\n0.552828 0.519127 0.186546 Ge\n0.392354 0.908974 0.457510 S\n0.218170 0.577749 0.921762 S\n0.995097 0.179346 0.359447 S\n0.649641 0.620759 0.766337 S\n0.116828 0.655193 0.404279 S\n0.880652 0.888868 0.930604 S\n0.360426 0.460748 0.646302 S\n0.004903 0.820654 0.640553 S\n0.639574 0.539252 0.353698 S\n0.119348 0.111132 0.069396 S\n0.607646 0.091026 0.542490 S\n0.226432 0.050734 0.764297 S\n0.548528 0.212974 0.923231 S\n0.451472 0.787026 0.076769 S\n0.781830 0.422251 0.078238 S\n0.773568 0.949266 0.235703 S\n0.883172 0.344807 0.595721 S\n0.350359 0.379241 0.233663 S\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Eu",
"Ge",
"S"
],
"chemical_system": "Eu-Ge-S",
"density": 4.144696312102082,
"density_atomic": 0.03890277807530144,
"volume": 771.1531536881777,
"volume_molar": 15.47997613009373,
"formula_full": "Eu6 Ge6 S18",
"formula_reduced": "EuGeS3",
"formula_anonymous": "ABC3",
"energy": -204.72071971,
"energy_per_atom": -6.824023990333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.66671971,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 41.999462,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.198000Z",
"spacegroup": 2
},
{
"id": "mp-1214788",
"created_at": "2022-09-04T14:45:40.033027Z",
"structure_string": "Ba14 Pt14 O42\n1.0\n-2.932893 -5.079920 0.000000\n-2.932893 5.079920 0.000000\n0.000000 0.000000 -34.996411\nBa Pt O\n14 14 42\ndirect\n0.000000 0.000000 0.893864 Ba\n0.000000 0.000000 0.106136 Ba\n0.000000 0.000000 0.393864 Ba\n0.000000 0.000000 0.606136 Ba\n0.666667 0.333333 0.818055 Ba\n0.333333 0.666667 0.181945 Ba\n0.333333 0.666667 0.318055 Ba\n0.666667 0.333333 0.681945 Ba\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.958272 Ba\n0.333333 0.666667 0.041728 Ba\n0.333333 0.666667 0.458272 Ba\n0.666667 0.333333 0.541728 Ba\n0.000000 0.000000 0.790119 Pt\n0.000000 0.000000 0.209881 Pt\n0.000000 0.000000 0.290119 Pt\n0.000000 0.000000 0.709881 Pt\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.666667 0.333333 0.436204 Pt\n0.333333 0.666667 0.563796 Pt\n0.333333 0.666667 0.936204 Pt\n0.666667 0.333333 0.063796 Pt\n0.666667 0.333333 0.356444 Pt\n0.333333 0.666667 0.643556 Pt\n0.333333 0.666667 0.856444 Pt\n0.666667 0.333333 0.143556 Pt\n0.820638 0.179362 0.317125 O\n0.179362 0.820638 0.682875 O\n0.358723 0.179362 0.317125 O\n0.179362 0.820638 0.817125 O\n0.641277 0.820638 0.682875 O\n0.820638 0.179362 0.182875 O\n0.820638 0.641277 0.317125 O\n0.641277 0.820638 0.817125 O\n0.179362 0.358723 0.682875 O\n0.358723 0.179362 0.182875 O\n0.179362 0.358723 0.817125 O\n0.820638 0.641277 0.182875 O\n0.852064 0.147936 0.750000 O\n0.147936 0.852064 0.250000 O\n0.295871 0.147936 0.750000 O\n0.704129 0.852064 0.250000 O\n0.852064 0.704129 0.750000 O\n0.147936 0.295871 0.250000 O\n0.483142 0.516858 0.895604 O\n0.516858 0.483142 0.104396 O\n0.033716 0.516858 0.895604 O\n0.516858 0.483142 0.395604 O\n0.966284 0.483142 0.104396 O\n0.483142 0.516858 0.604396 O\n0.483142 0.966284 0.895604 O\n0.966284 0.483142 0.395604 O\n0.516858 0.033716 0.104396 O\n0.033716 0.516858 0.604396 O\n0.516858 0.033716 0.395604 O\n0.483142 0.966284 0.604396 O\n0.848989 0.151011 0.460486 O\n0.151011 0.848989 0.539514 O\n0.302021 0.151011 0.460486 O\n0.151011 0.848989 0.960486 O\n0.697979 0.848989 0.539514 O\n0.848989 0.151011 0.039514 O\n0.848989 0.697979 0.460486 O\n0.697979 0.848989 0.960486 O\n0.151011 0.302021 0.539514 O\n0.302021 0.151011 0.039514 O\n0.151011 0.302021 0.960486 O\n0.848989 0.697979 0.039514 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Ba",
"Pt",
"O"
],
"chemical_system": "Ba-O-Pt",
"density": 8.480501764111574,
"density_atomic": 0.06712610441145639,
"volume": 1042.8133825691384,
"volume_molar": 8.97138425177583,
"formula_full": "Ba14 Pt14 O42",
"formula_reduced": "BaPtO3",
"formula_anonymous": "ABC3",
"energy": -446.16475926,
"energy_per_atom": -6.373782275142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -417.31075926,
"band_gap": 0.4420000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.67e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.123000Z",
"spacegroup": 194
},
{
"id": "mp-676598",
"created_at": "2022-09-04T14:45:39.520269Z",
"structure_string": "Tl8 Pb8 Cl24\n1.0\n0.000000 8.480866 8.633910\n7.874981 0.000000 8.633910\n7.874981 8.480866 0.000000\nTl Pb Cl\n8 8 24\ndirect\n0.525748 0.155390 0.474252 Tl\n0.155390 0.525748 0.844610 Tl\n0.348702 0.649572 0.974915 Tl\n0.025085 0.973189 0.651298 Tl\n0.497350 0.995958 0.004042 Tl\n0.973189 0.025085 0.350428 Tl\n0.649572 0.348702 0.026811 Tl\n0.995958 0.497350 0.502650 Tl\n0.747206 0.747206 0.752794 Pb\n0.865751 0.865751 0.134249 Pb\n0.342160 0.638587 0.361413 Pb\n0.839327 0.492357 0.160673 Pb\n0.638587 0.342160 0.657840 Pb\n0.492357 0.839327 0.507643 Pb\n0.149671 0.149671 0.850329 Pb\n0.247206 0.247206 0.252794 Pb\n0.785221 0.839998 0.438674 Cl\n0.058999 0.699668 0.573242 Cl\n0.313469 0.313469 0.686531 Cl\n0.839998 0.785221 0.936108 Cl\n0.063892 0.561326 0.160002 Cl\n0.197401 0.814708 0.185292 Cl\n0.699668 0.058999 0.668091 Cl\n0.331909 0.426758 0.300332 Cl\n0.111032 0.890085 0.888968 Cl\n0.636600 0.384202 0.363400 Cl\n0.561326 0.063892 0.214779 Cl\n0.426758 0.331909 0.941001 Cl\n0.585784 0.655393 0.065561 Cl\n0.441446 0.919781 0.782165 Cl\n0.890085 0.111032 0.109915 Cl\n0.384202 0.636600 0.615798 Cl\n0.655393 0.585784 0.693262 Cl\n0.306738 0.934439 0.344607 Cl\n0.814708 0.197401 0.802599 Cl\n0.919781 0.441446 0.856608 Cl\n0.143392 0.217835 0.080219 Cl\n0.686666 0.686666 0.313334 Cl\n0.934439 0.306738 0.414216 Cl\n0.217835 0.143392 0.558554 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Tl",
"Pb",
"Cl"
],
"chemical_system": "Cl-Pb-Tl",
"density": 5.966137203314032,
"density_atomic": 0.03468428630394361,
"volume": 1153.259999340162,
"volume_molar": 17.362735122259906,
"formula_full": "Tl8 Pb8 Cl24",
"formula_reduced": "TlPbCl3",
"formula_anonymous": "ABC3",
"energy": -150.64428741,
"energy_per_atom": -3.76610718525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.90828741,
"band_gap": 2.6017,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.003436,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.509000Z",
"spacegroup": 42
},
{
"id": "mp-861512",
"created_at": "2022-09-04T14:45:53.998206Z",
"structure_string": "Pr4 Cr4 Se12\n1.0\n3.984282 0.000000 0.000000\n0.000000 8.173562 0.000000\n0.000000 0.000000 13.796982\nPr Cr Se\n4 4 12\ndirect\n0.250000 0.903458 0.328913 Pr\n0.750000 0.596542 0.828913 Pr\n0.250000 0.403458 0.171087 Pr\n0.750000 0.096542 0.671087 Pr\n0.250000 0.661108 0.551541 Cr\n0.750000 0.838892 0.051541 Cr\n0.250000 0.161108 0.948459 Cr\n0.750000 0.338892 0.448459 Cr\n0.750000 0.986316 0.891838 Se\n0.250000 0.013684 0.108162 Se\n0.750000 0.486316 0.608162 Se\n0.250000 0.810258 0.711779 Se\n0.750000 0.689742 0.211779 Se\n0.250000 0.310258 0.788221 Se\n0.750000 0.189742 0.288221 Se\n0.250000 0.657490 0.996663 Se\n0.750000 0.842510 0.496663 Se\n0.250000 0.157490 0.503337 Se\n0.750000 0.342510 0.003337 Se\n0.250000 0.513684 0.391838 Se\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Pr",
"Cr",
"Se"
],
"chemical_system": "Cr-Pr-Se",
"density": 6.353507564624519,
"density_atomic": 0.04451275424805624,
"volume": 449.30942463245464,
"volume_molar": 13.529022999656267,
"formula_full": "Pr4 Cr4 Se12",
"formula_reduced": "PrCrSe3",
"formula_anonymous": "ABC3",
"energy": -129.58816543999998,
"energy_per_atom": -6.479408271999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.92416544,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0037028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.671000Z",
"spacegroup": 62
},
{
"id": "mp-1278019",
"created_at": "2022-09-04T14:45:40.182131Z",
"structure_string": "La4 Mn4 O12\n1.0\n-3.942207 3.941858 -0.000166\n-3.942208 -3.941860 -0.000144\n-3.941897 -0.000022 7.897627\nLa Mn O\n4 4 12\ndirect\n0.750004 0.750002 0.499996 La\n0.499935 0.500061 0.000009 La\n0.250002 0.250002 0.499997 La\n0.000060 0.999933 0.000007 La\n0.374173 0.874173 0.251642 Mn\n0.125831 0.625834 0.748352 Mn\n0.626180 0.126174 0.747607 Mn\n0.873827 0.373834 0.252350 Mn\n0.885694 0.385695 0.746752 O\n0.614289 0.114289 0.253265 O\n0.367540 0.867539 0.746800 O\n0.132462 0.632462 0.253218 O\n0.749972 0.249972 0.500061 O\n0.500973 0.000973 0.997927 O\n0.249955 0.749955 0.500091 O\n0.999117 0.499118 0.001893 O\n0.367575 0.385698 0.746740 O\n0.132427 0.114286 0.253277 O\n0.885699 0.867576 0.746740 O\n0.614285 0.632426 0.253277 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.544321106826596,
"density_atomic": 0.08148061408175238,
"volume": 245.45715843443807,
"volume_molar": 7.390887793209036,
"formula_full": "La4 Mn4 O12",
"formula_reduced": "LaMnO3",
"formula_anonymous": "ABC3",
"energy": -174.12036032,
"energy_per_atom": -8.706018016,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.20436032,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0022643,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.006000Z",
"spacegroup": 139
},
{
"id": "mp-567855",
"created_at": "2022-09-04T14:45:52.877513Z",
"structure_string": "Rb4 Ge4 I12\n1.0\n4.599129 0.000000 0.000000\n0.000000 10.413646 0.000000\n0.000000 0.000000 17.190980\nRb Ge I\n4 4 12\ndirect\n0.994713 0.670111 0.169991 Rb\n0.005287 0.170111 0.330009 Rb\n0.505287 0.329889 0.669991 Rb\n0.494713 0.829889 0.830009 Rb\n0.034011 0.408819 0.937349 Ge\n0.465989 0.591181 0.437349 Ge\n0.534011 0.091181 0.062651 Ge\n0.965989 0.908819 0.562651 Ge\n0.011767 0.771652 0.389163 I\n0.982862 0.920141 0.000117 I\n0.017138 0.420141 0.499883 I\n0.511767 0.728348 0.610837 I\n0.517138 0.079859 0.500117 I\n0.992007 0.040167 0.708526 I\n0.488233 0.228348 0.889163 I\n0.007993 0.540167 0.791474 I\n0.988233 0.271652 0.110837 I\n0.482862 0.579859 0.999883 I\n0.507993 0.959833 0.208526 I\n0.492007 0.459833 0.291474 I\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Rb",
"Ge",
"I"
],
"chemical_system": "Ge-I-Rb",
"density": 4.346850812816676,
"density_atomic": 0.024291311274243235,
"volume": 823.3396614206894,
"volume_molar": 24.79133667183066,
"formula_full": "Rb4 Ge4 I12",
"formula_reduced": "RbGeI3",
"formula_anonymous": "ABC3",
"energy": -61.30790102,
"energy_per_atom": -3.0653950510000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.75990102,
"band_gap": 2.1987,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012531,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.997000Z",
"spacegroup": 19
},
{
"id": "mp-27193",
"created_at": "2022-09-04T14:45:53.616511Z",
"structure_string": "Rb1 I1 O3\n1.0\n3.307209 -3.237699 0.000000\n3.307209 3.237699 0.000000\n0.137559 0.000000 4.626165\nRb I O\n1 1 3\ndirect\n0.491529 0.491529 0.491529 Rb\n0.001356 0.001356 0.001356 I\n0.959867 0.395681 0.959867 O\n0.959867 0.959867 0.395681 O\n0.395681 0.959867 0.959867 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Rb",
"I",
"O"
],
"chemical_system": "I-O-Rb",
"density": 4.364068893926552,
"density_atomic": 0.05046854425282055,
"volume": 99.07161131798573,
"volume_molar": 11.932463773538382,
"formula_full": "Rb1 I1 O3",
"formula_reduced": "RbIO3",
"formula_anonymous": "ABC3",
"energy": -24.21106254,
"energy_per_atom": -4.842212508,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.15006254,
"band_gap": 2.8369,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004183,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.929000Z",
"spacegroup": 160
},
{
"id": "mp-998155",
"created_at": "2022-09-04T14:45:53.322847Z",
"structure_string": "Rb1 Sr1 Cl3\n1.0\n4.034603 4.030016 0.000000\n-4.034603 4.030016 0.000000\n0.000000 0.010572 5.698582\nRb Sr Cl\n1 1 3\ndirect\n0.997384 0.997384 0.001233 Rb\n0.497822 0.497822 0.515229 Sr\n0.998911 0.497980 0.516385 Cl\n0.511071 0.511071 0.015261 Cl\n0.497980 0.998911 0.516385 Cl\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Rb",
"Sr",
"Cl"
],
"chemical_system": "Cl-Rb-Sr",
"density": 2.5040549970421497,
"density_atomic": 0.026981471371617875,
"volume": 185.31235495405778,
"volume_molar": 22.319541722008385,
"formula_full": "Rb1 Sr1 Cl3",
"formula_reduced": "RbSrCl3",
"formula_anonymous": "ABC3",
"energy": -21.21771562,
"energy_per_atom": -4.243543124,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.37571562,
"band_gap": 4.621,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.363000Z",
"spacegroup": 8
},
{
"id": "mp-772255",
"created_at": "2022-09-04T14:45:39.872125Z",
"structure_string": "Cu6 P6 O18\n1.0\n5.221004 -8.178978 0.000000\n5.221004 8.178978 0.000000\n-7.591798 0.000000 6.043110\nCu P O\n6 6 18\ndirect\n0.351080 0.545853 0.946421 Cu\n0.053579 0.648920 0.454147 Cu\n0.454147 0.053579 0.648920 Cu\n0.545853 0.946421 0.351080 Cu\n0.946421 0.351080 0.545853 Cu\n0.648920 0.454147 0.053579 Cu\n0.168299 0.806344 0.938016 P\n0.193656 0.061984 0.831701 P\n0.061984 0.831701 0.193656 P\n0.938016 0.168299 0.806344 P\n0.806344 0.938016 0.168299 P\n0.831701 0.193656 0.061984 P\n0.031437 0.770575 0.994957 O\n0.103621 0.382081 0.887458 O\n0.229425 0.005043 0.968563 O\n0.004575 0.599981 0.695862 O\n0.400019 0.304138 0.995425 O\n0.112542 0.896379 0.617919 O\n0.617919 0.112542 0.896379 O\n0.005043 0.968563 0.229425 O\n0.304138 0.995425 0.400019 O\n0.695862 0.004575 0.599981 O\n0.994957 0.031438 0.770575 O\n0.382081 0.887458 0.103621 O\n0.887458 0.103621 0.382081 O\n0.599981 0.695862 0.004575 O\n0.995425 0.400019 0.304138 O\n0.770575 0.994957 0.031437 O\n0.896379 0.617919 0.112542 O\n0.968563 0.229425 0.005043 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Cu",
"P",
"O"
],
"chemical_system": "Cu-O-P",
"density": 2.7512267786499294,
"density_atomic": 0.05812697114429996,
"volume": 516.1115298012884,
"volume_molar": 10.360320934407646,
"formula_full": "Cu6 P6 O18",
"formula_reduced": "CuPO3",
"formula_anonymous": "ABC3",
"energy": -205.5904283,
"energy_per_atom": -6.853014276666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.2244283,
"band_gap": 1.4985,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012668,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.045000Z",
"spacegroup": 148
},
{
"id": "mp-973655",
"created_at": "2022-09-04T14:45:52.875953Z",
"structure_string": "Lu1 Si1 O3\n1.0\n3.680432 0.000000 0.000000\n0.000000 3.680432 0.000000\n0.000000 0.000000 3.680432\nLu Si O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Lu",
"Si",
"O"
],
"chemical_system": "Lu-O-Si",
"density": 8.362076567951654,
"density_atomic": 0.10029368999071717,
"volume": 49.85358501080958,
"volume_molar": 6.004506126514428,
"formula_full": "Lu1 Si1 O3",
"formula_reduced": "LuSiO3",
"formula_anonymous": "ABC3",
"energy": -38.36908355,
"energy_per_atom": -7.67381671,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.30808355,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019206,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.179000Z",
"spacegroup": 221
},
{
"id": "mp-29483",
"created_at": "2022-09-04T14:45:52.750983Z",
"structure_string": "Mg4 In4 Br12\n1.0\n4.010462 0.000000 0.000000\n0.000000 9.642312 0.000000\n0.000000 0.000000 15.658998\nMg In Br\n4 4 12\ndirect\n0.250000 0.161497 0.553269 Mg\n0.750000 0.838503 0.446731 Mg\n0.250000 0.661497 0.946731 Mg\n0.750000 0.338503 0.053269 Mg\n0.250000 0.471573 0.324419 In\n0.750000 0.528427 0.675581 In\n0.250000 0.971573 0.175581 In\n0.750000 0.028427 0.824419 In\n0.750000 0.479938 0.900873 Br\n0.250000 0.520062 0.099127 Br\n0.750000 0.979938 0.599127 Br\n0.250000 0.020062 0.400873 Br\n0.750000 0.825117 0.002581 Br\n0.250000 0.174883 0.997419 Br\n0.750000 0.325117 0.497419 Br\n0.250000 0.674883 0.502581 Br\n0.750000 0.226173 0.206569 Br\n0.250000 0.773827 0.793431 Br\n0.750000 0.726173 0.293431 Br\n0.250000 0.273827 0.706569 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mg",
"In",
"Br"
],
"chemical_system": "Br-In-Mg",
"density": 4.155465016565667,
"density_atomic": 0.033028620984943594,
"volume": 605.5354236290152,
"volume_molar": 18.2330977813008,
"formula_full": "Mg4 In4 Br12",
"formula_reduced": "MgInBr3",
"formula_anonymous": "ABC3",
"energy": -66.69987644999999,
"energy_per_atom": -3.3349938224999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.29187645,
"band_gap": 2.0567,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006403,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.377000Z",
"spacegroup": 62
}
]
}