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_per_atom&page=10225",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=10223",
"results": [
{
"id": "mp-769600",
"created_at": "2022-09-04T14:39:49.740569Z",
"structure_string": "Li2 V4 S4 O16 F12\n1.0\n7.181466 0.000000 0.000000\n0.000000 7.952785 0.000000\n0.000000 7.433605 10.235168\nLi V S O F\n2 4 4 16 12\ndirect\n0.891508 0.638528 0.278766 Li\n0.108492 0.638528 0.778766 Li\n0.246307 0.995794 0.000101 V\n0.253774 0.009031 0.489326 V\n0.746226 0.009031 0.989326 V\n0.753693 0.995794 0.500101 V\n0.516013 0.327356 0.500115 S\n0.483987 0.327356 0.000115 S\n0.988387 0.649129 0.513635 S\n0.011613 0.649129 0.013635 S\n0.358015 0.266330 0.445958 O\n0.352165 0.126555 0.067909 O\n0.378946 0.498598 0.892742 O\n0.447018 0.342150 0.599838 O\n0.621054 0.498598 0.392742 O\n0.552982 0.342150 0.099838 O\n0.641985 0.266330 0.945958 O\n0.647835 0.126555 0.567909 O\n0.855586 0.721431 0.058936 O\n0.847678 0.844610 0.444393 O\n0.954090 0.637709 0.908350 O\n0.895568 0.472691 0.623539 O\n0.104432 0.472691 0.123539 O\n0.045910 0.637709 0.408350 O\n0.144414 0.721431 0.558936 O\n0.152322 0.844610 0.944393 O\n0.259003 0.886946 0.665219 F\n0.266402 0.223763 0.838243 F\n0.508942 0.900934 0.499183 F\n0.491058 0.900934 0.999183 F\n0.740997 0.886946 0.165219 F\n0.733598 0.223763 0.338243 F\n0.771966 0.079397 0.830083 F\n0.820309 0.787540 0.664134 F\n0.003594 0.109376 0.488500 F\n0.996406 0.109376 0.988500 F\n0.179691 0.787540 0.164134 F\n0.228034 0.079397 0.330083 F\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Li",
"V",
"S",
"O",
"F"
],
"chemical_system": "F-Li-O-S-V",
"density": 2.3574184126347495,
"density_atomic": 0.06500642318133157,
"volume": 584.5576196986143,
"volume_molar": 9.263916495146328,
"formula_full": "Li2 V4 S4 O16 F12",
"formula_reduced": "LiV2S2(O4F3)2",
"formula_anonymous": "AB2C2D6E8",
"energy": -247.06116753,
"energy_per_atom": -6.501609671842106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.72516753,
"band_gap": 0.8804,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9995559,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.128000Z",
"spacegroup": 7
},
{
"id": "mp-1038934",
"created_at": "2022-09-04T14:39:49.750993Z",
"structure_string": "Mg1 Al1\n1.0\n3.379818 0.000000 0.000000\n0.000000 3.379818 0.000000\n0.000000 0.000000 3.379818\nMg Al\n1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mg",
"Al"
],
"chemical_system": "Al-Mg",
"density": 2.2058325584841256,
"density_atomic": 0.05180242039096375,
"volume": 38.60823461347134,
"volume_molar": 11.62521116687143,
"formula_full": "Mg1 Al1",
"formula_reduced": "MgAl",
"formula_anonymous": "AB",
"energy": -5.2160099,
"energy_per_atom": -2.60800495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.2160099,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028579,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.862000Z",
"spacegroup": 221
},
{
"id": "mp-17827",
"created_at": "2022-09-04T14:39:49.783141Z",
"structure_string": "Nd6 Si2 Ag2 Se14\n1.0\n5.383217 -9.324005 0.000000\n5.383217 9.324005 0.000000\n0.000000 0.000000 6.075528\nNd Si Ag Se\n6 2 2 14\ndirect\n0.357365 0.126404 0.466501 Nd\n0.230961 0.357365 0.966501 Nd\n0.126404 0.769039 0.966501 Nd\n0.873596 0.230961 0.466501 Nd\n0.769039 0.642635 0.466501 Nd\n0.642635 0.873596 0.966501 Nd\n0.333333 0.666667 0.376510 Si\n0.666667 0.333333 0.876510 Si\n0.000000 0.000000 0.516671 Ag\n0.000000 0.000000 0.016671 Ag\n0.891285 0.477959 0.725152 Se\n0.108715 0.522041 0.225152 Se\n0.477959 0.586674 0.225152 Se\n0.586674 0.108715 0.725152 Se\n0.095813 0.824725 0.483503 Se\n0.271088 0.095813 0.983503 Se\n0.413326 0.891285 0.225152 Se\n0.522041 0.413326 0.725152 Se\n0.333333 0.666667 0.750709 Se\n0.666667 0.333333 0.250709 Se\n0.904187 0.175275 0.983503 Se\n0.728912 0.904187 0.483503 Se\n0.175275 0.271088 0.483503 Se\n0.824725 0.728912 0.983503 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Nd",
"Si",
"Ag",
"Se"
],
"chemical_system": "Ag-Nd-Se-Si",
"density": 6.1063419645530335,
"density_atomic": 0.03935073375026729,
"volume": 609.8996819808215,
"volume_molar": 15.30375722653226,
"formula_full": "Nd6 Si2 Ag2 Se14",
"formula_reduced": "Nd3SiAgSe7",
"formula_anonymous": "ABC3D7",
"energy": -132.7465253,
"energy_per_atom": -5.531105220833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.1385253,
"band_gap": 1.4465,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021214,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.178000Z",
"spacegroup": 173
},
{
"id": "mp-21532",
"created_at": "2022-09-04T14:39:49.792012Z",
"structure_string": "La8 Ge8 O28\n1.0\n7.083876 0.000000 0.000000\n-0.125823 7.130273 0.000000\n-0.085861 -0.924925 12.880109\nLa Ge O\n8 8 28\ndirect\n0.333606 0.828754 0.106796 La\n0.666394 0.171246 0.893204 La\n0.633564 0.761883 0.371393 La\n0.366436 0.238117 0.628607 La\n0.118485 0.086454 0.360204 La\n0.881515 0.913546 0.639796 La\n0.051212 0.331697 0.116665 La\n0.948788 0.668303 0.883335 La\n0.852869 0.378247 0.615098 Ge\n0.147131 0.621753 0.384902 Ge\n0.624163 0.264157 0.402720 Ge\n0.375837 0.735843 0.597280 Ge\n0.510521 0.326990 0.172181 Ge\n0.489479 0.673010 0.827819 Ge\n0.844093 0.851852 0.117235 Ge\n0.155907 0.148148 0.882765 Ge\n0.005064 0.013816 0.183197 O\n0.994936 0.986184 0.816803 O\n0.007736 0.668136 0.078710 O\n0.992264 0.331864 0.921290 O\n0.652575 0.784210 0.192074 O\n0.347425 0.215790 0.807926 O\n0.751063 0.903077 0.995578 O\n0.248937 0.096923 0.004422 O\n0.926579 0.586649 0.684678 O\n0.073421 0.413351 0.315322 O\n0.035376 0.227291 0.568562 O\n0.964624 0.772709 0.431438 O\n0.707769 0.220111 0.683195 O\n0.292231 0.779889 0.316805 O\n0.702001 0.433974 0.506101 O\n0.297999 0.566026 0.493899 O\n0.646559 0.508845 0.873779 O\n0.353441 0.491155 0.126221 O\n0.628243 0.864672 0.789452 O\n0.371757 0.135328 0.210548 O\n0.298422 0.717505 0.910848 O\n0.701578 0.282495 0.089152 O\n0.395148 0.577393 0.698837 O\n0.604852 0.422607 0.301163 O\n0.587370 0.835416 0.554336 O\n0.412630 0.164584 0.445664 O\n0.223225 0.920512 0.621526 O\n0.776775 0.079488 0.378474 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"La",
"Ge",
"O"
],
"chemical_system": "Ge-La-O",
"density": 5.4630683062304355,
"density_atomic": 0.06763259161735564,
"volume": 650.573916329252,
"volume_molar": 8.904199315725496,
"formula_full": "La8 Ge8 O28",
"formula_reduced": "La2Ge2O7",
"formula_anonymous": "A2B2C7",
"energy": -348.61630049,
"energy_per_atom": -7.9230977384090915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.38030049,
"band_gap": 3.5542,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017533,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.414000Z",
"spacegroup": 2
},
{
"id": "mp-1099231",
"created_at": "2022-09-04T14:39:49.868942Z",
"structure_string": "Cs1 Rb1 Mg14 O15\n1.0\n4.156696 0.000000 0.000000\n0.000000 8.590853 0.000000\n0.000000 0.000000 10.695002\nCs Rb Mg O\n1 1 14 15\ndirect\n0.000000 0.500000 0.436218 Cs\n0.000000 0.000000 0.899153 Rb\n0.000000 0.500000 0.989991 Mg\n0.000000 0.000000 0.474033 Mg\n0.500000 0.764963 0.004788 Mg\n0.500000 0.235037 0.004788 Mg\n0.500000 0.738877 0.571557 Mg\n0.500000 0.261123 0.571557 Mg\n0.500000 0.000000 0.693826 Mg\n0.500000 0.500000 0.786164 Mg\n0.500000 0.000000 0.228547 Mg\n0.500000 0.500000 0.177271 Mg\n0.000000 0.721618 0.764475 Mg\n0.000000 0.278382 0.764475 Mg\n0.000000 0.757353 0.188982 Mg\n0.000000 0.242647 0.188982 Mg\n0.000000 0.500000 0.794769 O\n0.000000 0.000000 0.277656 O\n0.000000 0.500000 0.183762 O\n0.500000 0.785546 0.771556 O\n0.500000 0.214454 0.771556 O\n0.500000 0.741286 0.211269 O\n0.500000 0.258714 0.211269 O\n0.500000 0.000000 0.039433 O\n0.500000 0.500000 0.982052 O\n0.500000 0.000000 0.510941 O\n0.500000 0.500000 0.596042 O\n0.000000 0.736627 0.992706 O\n0.000000 0.263373 0.992706 O\n0.000000 0.795277 0.584740 O\n0.000000 0.204723 0.584740 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"Mg",
"O"
],
"chemical_system": "Cs-Mg-O-Rb",
"density": 3.472414877951205,
"density_atomic": 0.08117013576842483,
"volume": 381.91386162568176,
"volume_molar": 7.419158170661349,
"formula_full": "Cs1 Rb1 Mg14 O15",
"formula_reduced": "CsRbMg14O15",
"formula_anonymous": "ABC14D15",
"energy": -177.97922988000002,
"energy_per_atom": -5.741265480000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.67422988,
"band_gap": 1.9776,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.97e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.334000Z",
"spacegroup": 25
},
{
"id": "mp-425",
"created_at": "2022-09-04T14:39:49.870013Z",
"structure_string": "Gd1 B2\n1.0\n1.651015 -2.859642 0.000000\n1.651015 2.859642 0.000000\n0.000000 0.000000 3.946017\nGd B\n1 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.333333 0.666667 0.500000 B\n0.666667 0.333333 0.500000 B\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Gd",
"B"
],
"chemical_system": "B-Gd",
"density": 7.971495896015732,
"density_atomic": 0.08051366961317374,
"volume": 37.260753539286405,
"volume_molar": 7.479650087908364,
"formula_full": "Gd1 B2",
"formula_reduced": "GdB2",
"formula_anonymous": "AB2",
"energy": -28.86659823,
"energy_per_atom": -9.62219941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.86659823,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.2316886,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.892000Z",
"spacegroup": 191
},
{
"id": "mp-617312",
"created_at": "2022-09-04T14:39:49.743295Z",
"structure_string": "Sm12 Si8 Ni4\n1.0\n4.131780 0.000000 0.000000\n0.000000 11.330051 0.000000\n0.000000 0.000000 11.394422\nSm Si Ni\n12 8 4\ndirect\n0.250000 0.375856 0.558176 Sm\n0.750000 0.559277 0.117254 Sm\n0.750000 0.196727 0.786036 Sm\n0.250000 0.696727 0.713964 Sm\n0.750000 0.624144 0.441824 Sm\n0.750000 0.875856 0.941824 Sm\n0.250000 0.803273 0.213964 Sm\n0.250000 0.440723 0.882746 Sm\n0.750000 0.303273 0.286036 Sm\n0.250000 0.124144 0.058176 Sm\n0.750000 0.940723 0.617254 Sm\n0.250000 0.059277 0.382746 Sm\n0.250000 0.493365 0.301233 Si\n0.250000 0.813844 0.472243 Si\n0.250000 0.686156 0.972243 Si\n0.750000 0.993365 0.198767 Si\n0.750000 0.506635 0.698767 Si\n0.250000 0.006635 0.801233 Si\n0.750000 0.186156 0.527757 Si\n0.750000 0.313844 0.027757 Si\n0.250000 0.133787 0.629020 Ni\n0.750000 0.866213 0.370980 Ni\n0.250000 0.366213 0.129020 Ni\n0.750000 0.633787 0.870980 Ni\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sm",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-Sm",
"density": 7.0472795944530375,
"density_atomic": 0.04499351142006687,
"volume": 533.4102461115343,
"volume_molar": 13.384464937124593,
"formula_full": "Sm12 Si8 Ni4",
"formula_reduced": "Sm3Si2Ni",
"formula_anonymous": "AB2C3",
"energy": -138.59683998,
"energy_per_atom": -5.7748683325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.16483998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6272532,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.366000Z",
"spacegroup": 62
},
{
"id": "mp-1074108",
"created_at": "2022-09-04T14:39:49.744398Z",
"structure_string": "Mg8 Si14\n1.0\n4.326577 0.000000 0.000000\n0.000000 6.571385 0.000000\n0.000000 0.398100 13.647576\nMg Si\n8 14\ndirect\n0.500000 0.913105 0.926447 Mg\n0.500000 0.617976 0.507936 Mg\n0.000000 0.807750 0.332840 Mg\n0.000000 0.430214 0.658993 Mg\n0.500000 0.416869 0.854269 Mg\n0.000000 0.377271 0.189086 Mg\n0.000000 0.291970 0.417395 Mg\n0.000000 0.928020 0.586952 Mg\n0.000000 0.617357 0.978521 Si\n0.000000 0.228843 0.976389 Si\n0.500000 0.530964 0.054722 Si\n0.500000 0.759134 0.189089 Si\n0.500000 0.237320 0.561950 Si\n0.500000 0.991697 0.438031 Si\n0.500000 0.161603 0.080886 Si\n0.000000 0.114505 0.806481 Si\n0.500000 0.716770 0.710985 Si\n0.000000 0.903526 0.114613 Si\n0.500000 0.497505 0.318480 Si\n0.000000 0.736722 0.807124 Si\n0.500000 0.087557 0.720362 Si\n0.500000 0.129650 0.272010 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.514787885586349,
"density_atomic": 0.056697748089909544,
"volume": 388.0224654621746,
"volume_molar": 10.6214813866157,
"formula_full": "Mg8 Si14",
"formula_reduced": "Mg4Si7",
"formula_anonymous": "A4B7",
"energy": -84.93224291,
"energy_per_atom": -3.860556495909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.92624291,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022852,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.866000Z",
"spacegroup": 6
},
{
"id": "mp-1234075",
"created_at": "2022-09-04T14:39:49.750945Z",
"structure_string": "K2 Mg1 Nb2 P2 C2 O14\n1.0\n10.744381 0.581707 0.019646\n0.362402 6.720313 -0.092651\n0.261517 -0.054342 5.151427\nK Mg Nb P C O\n2 1 2 2 2 14\ndirect\n0.075241 0.263936 0.879526 K\n0.810034 0.861359 0.781439 K\n0.354584 0.559208 0.267144 Mg\n0.358978 0.821241 0.796094 Nb\n0.654249 0.275449 0.242166 Nb\n0.427465 0.307798 0.758567 P\n0.582258 0.783822 0.307118 P\n0.134834 0.739942 0.673491 C\n0.885941 0.202726 0.351975 C\n0.997226 0.174703 0.411534 O\n0.154829 0.845881 0.880547 O\n0.237822 0.724539 0.503801 O\n0.346419 0.132522 0.779926 O\n0.343350 0.494220 0.891058 O\n0.457441 0.779193 0.158146 O\n0.453952 0.355560 0.465670 O\n0.547480 0.803586 0.601388 O\n0.548359 0.274478 0.900269 O\n0.653874 0.957116 0.213515 O\n0.666233 0.585165 0.238283 O\n0.787515 0.221657 0.525041 O\n0.850122 0.217399 0.109974 O\n0.040544 0.655865 0.632373 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
"K",
"Mg",
"Nb",
"P",
"C",
"O"
],
"chemical_system": "C-K-Mg-Nb-O-P",
"density": 2.679427392208431,
"density_atomic": 0.06203259655908734,
"volume": 370.77280777843987,
"volume_molar": 9.708026254009512,
"formula_full": "K2 Mg1 Nb2 P2 C2 O14",
"formula_reduced": "K2MgNb2P2(CO7)2",
"formula_anonymous": "AB2C2D2E2F14",
"energy": -177.20086834,
"energy_per_atom": -7.70438558,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.58286834,
"band_gap": 0.0479000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.656000Z",
"spacegroup": 1
},
{
"id": "mp-1103541",
"created_at": "2022-09-04T14:39:49.756594Z",
"structure_string": "Lu2 Ga8 Co1\n1.0\n4.226109 0.000000 0.000000\n0.000000 4.226109 0.000000\n0.000000 0.000000 10.917210\nLu Ga Co\n2 8 1\ndirect\n0.000000 0.000000 0.693838 Lu\n0.000000 0.000000 0.306162 Lu\n0.500000 0.000000 0.882277 Ga\n0.000000 0.500000 0.882277 Ga\n0.500000 0.000000 0.117723 Ga\n0.000000 0.500000 0.117723 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.699339 Ga\n0.500000 0.500000 0.300661 Ga\n0.000000 0.000000 0.000000 Co\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Lu",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Lu",
"density": 8.232388112790197,
"density_atomic": 0.05641565469293868,
"volume": 194.98134090388967,
"volume_molar": 10.67459164087972,
"formula_full": "Lu2 Ga8 Co1",
"formula_reduced": "Lu2Ga8Co",
"formula_anonymous": "AB2C8",
"energy": -45.40946899000001,
"energy_per_atom": -4.128133544545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.40946899000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008299,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.966000Z",
"spacegroup": 123
},
{
"id": "mp-1227950",
"created_at": "2022-09-04T14:39:49.771024Z",
"structure_string": "Ba1 Al1 Sn1\n1.0\n2.348252 -4.067292 0.000000\n2.348252 4.067292 0.000000\n0.000000 0.000000 5.177444\nBa Al Sn\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Ba\n0.000000 0.000000 0.500000 Al\n0.333333 0.666667 0.500000 Sn\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ba",
"Al",
"Sn"
],
"chemical_system": "Al-Ba-Sn",
"density": 4.751913454208471,
"density_atomic": 0.03033372850982972,
"volume": 98.89981045448609,
"volume_molar": 19.852952656474493,
"formula_full": "Ba1 Al1 Sn1",
"formula_reduced": "BaAlSn",
"formula_anonymous": "ABC",
"energy": -11.05027045,
"energy_per_atom": -3.6834234833333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.05027045,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0059166,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.006000Z",
"spacegroup": 187
},
{
"id": "mp-757233",
"created_at": "2022-09-04T14:39:49.772345Z",
"structure_string": "Gd4 Zr4 O14\n1.0\n0.000000 5.338507 5.338507\n5.338507 0.000000 5.338507\n5.338507 5.338507 0.000000\nGd Zr O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Gd\n0.625000 0.125000 0.125000 Gd\n0.125000 0.125000 0.625000 Gd\n0.125000 0.625000 0.125000 Gd\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.125000 0.625000 0.625000 Zr\n0.713510 0.713510 0.286490 O\n0.963510 0.536490 0.536490 O\n0.250000 0.250000 0.250000 O\n0.963510 0.536490 0.963510 O\n0.963510 0.963510 0.536490 O\n0.536490 0.963510 0.536490 O\n0.713510 0.286490 0.286490 O\n0.536490 0.963510 0.963510 O\n0.286490 0.286490 0.713510 O\n0.713510 0.286490 0.713510 O\n0.286490 0.713510 0.286490 O\n0.000000 0.000000 0.000000 O\n0.286490 0.713510 0.713510 O\n0.536490 0.536490 0.963510 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Gd",
"Zr",
"O"
],
"chemical_system": "Gd-O-Zr",
"density": 6.646099837370749,
"density_atomic": 0.07229915734989045,
"volume": 304.291236667274,
"volume_molar": 8.329475723839987,
"formula_full": "Gd4 Zr4 O14",
"formula_reduced": "Gd2Zr2O7",
"formula_anonymous": "A2B2C7",
"energy": -244.38886531000003,
"energy_per_atom": -11.108584786818183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.77086531000003,
"band_gap": 2.7790000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0466847,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.353000Z",
"spacegroup": 227
}
]
}