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_stable&page=1707",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=1705",
"results": [
{
"id": "mp-1173445",
"created_at": "2022-09-04T14:44:29.250541Z",
"structure_string": "Re4 Bi1 O12\n1.0\n4.240842 0.725011 1.606818\n1.288294 5.943893 1.065044\n-0.258923 -0.583399 13.138572\nRe Bi O\n4 1 12\ndirect\n0.048422 0.989673 0.312949 Re\n0.043615 0.034659 0.813241 Re\n0.886106 0.897077 0.173664 Re\n0.895332 0.971679 0.647734 Re\n0.518551 0.577505 0.482195 Bi\n0.161766 0.700778 0.380708 O\n0.299335 0.954858 0.548010 O\n0.409588 0.065540 0.234097 O\n0.492905 0.926306 0.748035 O\n0.679313 0.206496 0.393239 O\n0.076847 0.022132 0.059955 O\n0.144758 0.562155 0.158272 O\n0.795762 0.600966 0.223671 O\n0.897577 0.856534 0.910116 O\n0.652461 0.260846 0.616913 O\n0.026867 0.655987 0.607748 O\n0.838798 0.336810 0.832454 O\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Re",
"Bi",
"O"
],
"chemical_system": "Bi-O-Re",
"density": 5.897597966160367,
"density_atomic": 0.05269455180152355,
"volume": 322.61399744002534,
"volume_molar": 11.428393551353603,
"formula_full": "Re4 Bi1 O12",
"formula_reduced": "Re4BiO12",
"formula_anonymous": "AB4C12",
"energy": -136.68800764000002,
"energy_per_atom": -8.04047103764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.10800764,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1519534,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.190000Z",
"spacegroup": 1
},
{
"id": "mp-1398032",
"created_at": "2022-09-04T14:44:29.316516Z",
"structure_string": "Sc1 N3 F6\n1.0\n6.495050 0.000000 0.000000\n-2.268629 6.126092 0.000000\n-1.783624 -3.113293 5.461797\nSc N F\n1 3 6\ndirect\n0.877612 0.994809 0.135569 Sc\n0.951334 0.527159 0.503189 N\n0.487716 0.262737 0.259439 N\n0.483462 0.758236 0.774755 N\n0.690601 0.376227 0.623363 F\n0.951350 0.214416 0.260001 F\n0.999365 0.738767 0.263080 F\n0.978312 0.654770 0.629232 F\n0.053153 0.176924 0.793258 F\n0.527095 0.795956 0.258113 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sc",
"N",
"F"
],
"chemical_system": "F-N-Sc",
"density": 1.5355750597792401,
"density_atomic": 0.04601489465436514,
"volume": 217.32093651661472,
"volume_molar": 13.08737269798078,
"formula_full": "Sc1 N3 F6",
"formula_reduced": "Sc(NF2)3",
"formula_anonymous": "AB3C6",
"energy": -9.61900167,
"energy_per_atom": -0.9619001669999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.84700167,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0663568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.813000Z",
"spacegroup": 1
},
{
"id": "mp-1394893",
"created_at": "2022-09-04T14:44:29.335815Z",
"structure_string": "Ca2 Co4 S8\n1.0\n-3.532577 3.532577 5.200171\n3.532577 -3.532577 5.200171\n3.532577 3.532577 -5.200171\nCa Co S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ca\n0.250000 0.750000 0.500000 Ca\n0.875000 0.125000 0.250000 Co\n0.375000 0.125000 0.250000 Co\n0.875000 0.625000 0.750000 Co\n0.875000 0.125000 0.750000 Co\n0.696484 0.903527 0.792957 S\n0.096473 0.889430 0.792957 S\n0.096473 0.303516 0.207043 S\n0.053516 0.346473 0.707043 S\n0.639430 0.346473 0.292957 S\n0.653527 0.360570 0.707043 S\n0.110570 0.903527 0.207043 S\n0.653527 0.946484 0.292957 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Co",
"S"
],
"chemical_system": "Ca-Co-S",
"density": 3.661798932997359,
"density_atomic": 0.05393456065388791,
"volume": 259.57382113190164,
"volume_molar": 11.165643489052671,
"formula_full": "Ca2 Co4 S8",
"formula_reduced": "Ca(CoS2)2",
"formula_anonymous": "AB2C4",
"energy": -79.0794508,
"energy_per_atom": -5.6485322,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.0554508,
"band_gap": 0.7260999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001801,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.426000Z",
"spacegroup": 141
},
{
"id": "mp-1094391",
"created_at": "2022-09-04T14:44:29.393907Z",
"structure_string": "Y1 Mg1\n1.0\n0.000000 3.545241 3.545241\n3.545241 0.000000 3.545241\n3.545241 3.545241 0.000000\nY Mg\n1 1\ndirect\n0.750000 0.750000 0.750000 Y\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Y",
"Mg"
],
"chemical_system": "Mg-Y",
"density": 2.1094530481445,
"density_atomic": 0.02244205954981748,
"volume": 89.11838040356086,
"volume_molar": 26.834171554673457,
"formula_full": "Y1 Mg1",
"formula_reduced": "YMg",
"formula_anonymous": "AB",
"energy": -5.62337031,
"energy_per_atom": -2.811685155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.62337031,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001411,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.975000Z",
"spacegroup": 216
},
{
"id": "mp-1193013",
"created_at": "2022-09-04T14:44:29.401848Z",
"structure_string": "K4 Zn4 Br12 O8\n1.0\n14.600331 0.000000 0.000000\n0.000000 7.070494 0.000000\n0.000000 2.522572 8.444058\nK Zn Br O\n4 4 12 8\ndirect\n0.813550 0.228690 0.965844 K\n0.313550 0.771310 0.534156 K\n0.186450 0.771310 0.034156 K\n0.686450 0.228690 0.465844 K\n0.946757 0.014767 0.657819 Zn\n0.446757 0.985233 0.842181 Zn\n0.053243 0.985233 0.342181 Zn\n0.553243 0.014767 0.157819 Zn\n0.449854 0.230064 0.597136 Br\n0.949854 0.769936 0.902864 Br\n0.550146 0.769936 0.402864 Br\n0.050146 0.230064 0.097136 Br\n0.393041 0.651301 0.890428 Br\n0.893041 0.348699 0.609572 Br\n0.606959 0.348699 0.109572 Br\n0.106959 0.651301 0.390428 Br\n0.168629 0.171217 0.620153 Br\n0.668629 0.828783 0.879847 Br\n0.831371 0.828783 0.379847 Br\n0.331371 0.171217 0.120153 Br\n0.924544 0.949567 0.448993 O\n0.424544 0.050433 0.051007 O\n0.075456 0.050433 0.551007 O\n0.575456 0.949567 0.948993 O\n0.735405 0.015247 0.763148 O\n0.235405 0.984753 0.736852 O\n0.264595 0.984753 0.236852 O\n0.764595 0.015247 0.263148 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Zn",
"Br",
"O"
],
"chemical_system": "Br-K-O-Zn",
"density": 2.866718883210842,
"density_atomic": 0.0321213924795436,
"volume": 871.6932187118508,
"volume_molar": 18.748068795072257,
"formula_full": "K4 Zn4 Br12 O8",
"formula_reduced": "KZnBr3O2",
"formula_anonymous": "ABC2D3",
"energy": -96.06123093,
"energy_per_atom": -3.4307582474999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.56523093,
"band_gap": 1.8995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007068,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.976000Z",
"spacegroup": 14
},
{
"id": "mp-1023151",
"created_at": "2022-09-04T14:44:30.450753Z",
"structure_string": "Mg12 Mn2 Co2\n1.0\n4.802017 0.000000 0.000000\n0.000000 6.010788 0.000000\n0.000000 0.000000 10.465000\nMg Mn Co\n12 2 2\ndirect\n0.500000 0.249299 0.417175 Mg\n0.500000 0.750701 0.417175 Mg\n0.000000 0.744308 0.089567 Mg\n0.000000 0.255692 0.089567 Mg\n0.000000 0.000000 0.327618 Mg\n0.000000 0.500000 0.323983 Mg\n0.500000 0.749299 0.917175 Mg\n0.500000 0.250701 0.917175 Mg\n0.000000 0.244308 0.589567 Mg\n0.000000 0.755692 0.589567 Mg\n0.000000 0.500000 0.827618 Mg\n0.000000 0.000000 0.823983 Mg\n0.500000 0.000000 0.166723 Mn\n0.500000 0.500000 0.666723 Mn\n0.500000 0.500000 0.168188 Co\n0.500000 0.000000 0.668188 Co\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Co"
],
"chemical_system": "Co-Mg-Mn",
"density": 2.855346249053969,
"density_atomic": 0.05296947226369299,
"volume": 302.06077795807914,
"volume_molar": 11.369078268366613,
"formula_full": "Mg12 Mn2 Co2",
"formula_reduced": "Mg6MnCo",
"formula_anonymous": "ABC6",
"energy": -48.64147964,
"energy_per_atom": -3.0400924775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.64147964,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.4228884,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.229000Z",
"spacegroup": 38
},
{
"id": "mp-530725",
"created_at": "2022-09-04T14:44:30.451246Z",
"structure_string": "Li9 Mn21 O40\n1.0\n-6.480652 6.480652 4.100384\n6.480652 -6.480652 4.100384\n6.480652 6.480652 -4.100384\nLi Mn O\n9 21 40\ndirect\n0.400054 0.199913 0.599967 Li\n0.800087 0.400054 0.200141 Li\n0.199913 0.599946 0.799859 Li\n0.451133 0.350696 0.301138 Li\n0.599946 0.800087 0.400033 Li\n0.850006 0.548867 0.899564 Li\n0.250000 0.750000 0.500000 Li\n0.649304 0.950442 0.100436 Li\n0.049558 0.149994 0.698862 Li\n0.925155 0.775108 0.449950 Mn\n0.722224 0.671918 0.150961 Mn\n0.428737 0.277776 0.949694 Mn\n0.327662 0.974419 0.051186 Mn\n0.125024 0.873032 0.747209 Mn\n0.723524 0.672338 0.646758 Mn\n0.824930 0.474617 0.549918 Mn\n0.724988 0.175070 0.649687 Mn\n0.525383 0.075301 0.350313 Mn\n0.126968 0.874177 0.251992 Mn\n0.224892 0.674842 0.150047 Mn\n0.125823 0.377815 0.252791 Mn\n0.923233 0.276476 0.948814 Mn\n0.000000 0.000000 0.000000 Mn\n0.524794 0.074845 0.849953 Mn\n0.622185 0.874976 0.748008 Mn\n0.520957 0.571263 0.849039 Mn\n0.325158 0.475206 0.550050 Mn\n0.924699 0.275012 0.450082 Mn\n0.025581 0.076767 0.353242 Mn\n0.328082 0.479043 0.050306 Mn\n0.151285 0.006476 0.434463 O\n0.972513 0.917289 0.165822 O\n0.883132 0.648756 0.255629 O\n0.657581 0.523479 0.955330 O\n0.551542 0.206460 0.034157 O\n0.372496 0.116868 0.765624 O\n0.193309 0.027487 0.944776 O\n0.283177 0.848715 0.855191 O\n0.966958 0.900845 0.644669 O\n0.877645 0.632884 0.733815 O\n0.056348 0.721449 0.554317 O\n0.698558 0.542696 0.464858 O\n0.951145 0.406422 0.634098 O\n0.772324 0.317048 0.365902 O\n0.593578 0.227676 0.544723 O\n0.682952 0.048855 0.455277 O\n0.367116 0.100930 0.244761 O\n0.278551 0.832869 0.334899 O\n0.457304 0.922162 0.155862 O\n0.099155 0.743824 0.066114 O\n0.351244 0.606873 0.234376 O\n0.993524 0.427986 0.144809 O\n0.172303 0.517384 0.965843 O\n0.082711 0.248533 0.055224 O\n0.766300 0.301442 0.844138 O\n0.677710 0.033042 0.933886 O\n0.856169 0.122355 0.755239 O\n0.497970 0.943652 0.665101 O\n0.751467 0.806691 0.834178 O\n0.572014 0.716823 0.565537 O\n0.393127 0.627504 0.744371 O\n0.482616 0.448458 0.654918 O\n0.167131 0.502030 0.445683 O\n0.077838 0.233700 0.535142 O\n0.256176 0.322290 0.355331 O\n0.899070 0.143831 0.266185 O\n0.793540 0.827697 0.345082 O\n0.568148 0.702251 0.044670 O\n0.476521 0.431852 0.134103 O\n0.297749 0.342419 0.865897 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.474441418819905,
"density_atomic": 0.10161928060527443,
"volume": 688.8456558938357,
"volume_molar": 5.926179288153145,
"formula_full": "Li9 Mn21 O40",
"formula_reduced": "Li9Mn21O40",
"formula_anonymous": "A9B21C40",
"energy": -545.54675687,
"energy_per_atom": -7.793525098142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -483.03875687,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 76.0002697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.217000Z",
"spacegroup": 82
},
{
"id": "mp-1227114",
"created_at": "2022-09-04T14:44:29.239047Z",
"structure_string": "Ca14 Tl2 N8\n1.0\n3.610905 0.000000 0.000000\n0.000000 11.775053 0.000000\n0.000000 0.000000 12.122480\nCa Tl N\n14 2 8\ndirect\n0.998988 0.732409 0.435200 Ca\n0.998988 0.267591 0.564800 Ca\n0.001012 0.232409 0.064800 Ca\n0.001012 0.767591 0.935200 Ca\n0.500045 0.727354 0.679138 Ca\n0.500045 0.272646 0.320862 Ca\n0.499955 0.227354 0.820862 Ca\n0.499955 0.772646 0.179138 Ca\n0.499961 0.500000 0.500000 Ca\n0.500039 0.000000 0.000000 Ca\n0.001060 0.472195 0.731121 Ca\n0.001060 0.527805 0.268879 Ca\n0.998940 0.972195 0.768879 Ca\n0.998940 0.027805 0.231121 Ca\n0.454273 0.000000 0.500000 Tl\n0.545727 0.500000 0.000000 Tl\n0.000056 0.626000 0.604865 N\n0.000056 0.374000 0.395135 N\n0.999944 0.126000 0.895135 N\n0.999944 0.874000 0.104865 N\n0.499779 0.644811 0.335926 N\n0.499779 0.355189 0.664074 N\n0.500221 0.144811 0.164074 N\n0.500221 0.855189 0.835926 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ca",
"Tl",
"N"
],
"chemical_system": "Ca-N-Tl",
"density": 3.4855450961748264,
"density_atomic": 0.046562986981930087,
"volume": 515.4308508883631,
"volume_molar": 12.933321400401224,
"formula_full": "Ca14 Tl2 N8",
"formula_reduced": "Ca7TlN4",
"formula_anonymous": "AB4C7",
"energy": -120.50207877,
"energy_per_atom": -5.02091994875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.61407877,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0071362,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.624000Z",
"spacegroup": 18
},
{
"id": "mp-1221881",
"created_at": "2022-09-04T14:44:29.254644Z",
"structure_string": "Mn2 Al1 Cu3\n1.0\n4.205438 -2.417190 0.000000\n4.205438 2.417190 0.000000\n2.816092 0.000000 3.949449\nMn Al Cu\n2 1 3\ndirect\n0.126022 0.126022 0.126022 Mn\n0.873978 0.873978 0.873978 Mn\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Mn",
"Al",
"Cu"
],
"chemical_system": "Al-Cu-Mn",
"density": 6.77276607323318,
"density_atomic": 0.0747244489632085,
"volume": 80.2950049582055,
"volume_molar": 8.059130369720192,
"formula_full": "Mn2 Al1 Cu3",
"formula_reduced": "Mn2AlCu3",
"formula_anonymous": "AB2C3",
"energy": -34.14249506,
"energy_per_atom": -5.690415843333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.14249506,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.4058313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.854000Z",
"spacegroup": 166
},
{
"id": "mp-1208414",
"created_at": "2022-09-04T14:44:29.262196Z",
"structure_string": "Tb10 Ni4 Sb2\n1.0\n-3.828195 3.828195 6.673149\n3.828195 -3.828195 6.673149\n3.828195 3.828195 -6.673149\nTb Ni Sb\n10 4 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.000000 Tb\n0.799270 0.299270 0.822636 Tb\n0.200730 0.700730 0.177364 Tb\n0.476634 0.976634 0.177364 Tb\n0.299270 0.476634 0.500000 Tb\n0.023366 0.200730 0.500000 Tb\n0.523366 0.023366 0.822636 Tb\n0.700730 0.523366 0.500000 Tb\n0.976634 0.799270 0.500000 Tb\n0.123809 0.623809 0.747617 Ni\n0.876191 0.376191 0.252383 Ni\n0.623809 0.876191 0.500000 Ni\n0.376191 0.123809 0.500000 Ni\n0.250000 0.250000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Tb",
"Ni",
"Sb"
],
"chemical_system": "Ni-Sb-Tb",
"density": 8.776585592220224,
"density_atomic": 0.04090167239957207,
"volume": 391.18204858947036,
"volume_molar": 14.72345849619344,
"formula_full": "Tb10 Ni4 Sb2",
"formula_reduced": "Tb5Ni2Sb",
"formula_anonymous": "AB2C5",
"energy": -86.45656569,
"energy_per_atom": -5.403535355625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.07256569,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0069382,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.470000Z",
"spacegroup": 140
},
{
"id": "mp-1217608",
"created_at": "2022-09-04T14:44:29.291109Z",
"structure_string": "Zr36 V36 O8\n1.0\n4.401732 7.614793 0.000000\n-4.401732 7.614793 0.000000\n0.000000 0.012186 21.707447\nZr V O\n36 36 8\ndirect\n0.540488 0.540488 0.644965 Zr\n0.208518 0.208518 0.980035 Zr\n0.875189 0.875189 0.313153 Zr\n0.128318 0.128318 0.437962 Zr\n0.793793 0.793793 0.770464 Zr\n0.461339 0.461339 0.105609 Zr\n0.917252 0.540692 0.644955 Zr\n0.585071 0.205371 0.977444 Zr\n0.251381 0.874242 0.312780 Zr\n0.744697 0.128286 0.438161 Zr\n0.411946 0.792543 0.770596 Zr\n0.078003 0.458768 0.104287 Zr\n0.128286 0.744697 0.438161 Zr\n0.792543 0.411946 0.770596 Zr\n0.458768 0.078003 0.104287 Zr\n0.540692 0.917252 0.644955 Zr\n0.205371 0.585071 0.977444 Zr\n0.874242 0.251381 0.312780 Zr\n0.459512 0.459512 0.355035 Zr\n0.124811 0.124811 0.686847 Zr\n0.791482 0.791482 0.019965 Zr\n0.871683 0.871683 0.562038 Zr\n0.538661 0.538661 0.894391 Zr\n0.206207 0.206207 0.229536 Zr\n0.082748 0.459308 0.355045 Zr\n0.748619 0.125758 0.687220 Zr\n0.414929 0.794629 0.022556 Zr\n0.255303 0.871714 0.561839 Zr\n0.921997 0.541232 0.895713 Zr\n0.588054 0.207457 0.229404 Zr\n0.871714 0.255303 0.561839 Zr\n0.541232 0.921997 0.895713 Zr\n0.207457 0.588054 0.229404 Zr\n0.459308 0.082748 0.355045 Zr\n0.125758 0.748619 0.687220 Zr\n0.794629 0.414929 0.022556 Zr\n0.332821 0.332821 0.458626 V\n0.001520 0.001520 0.792029 V\n0.666780 0.666780 0.124181 V\n0.221252 0.221252 0.569397 V\n0.889784 0.889784 0.902577 V\n0.554871 0.554871 0.235350 V\n0.557316 0.221502 0.569044 V\n0.226651 0.885859 0.903009 V\n0.890435 0.554255 0.236399 V\n0.221502 0.557316 0.569044 V\n0.885859 0.226651 0.903009 V\n0.554255 0.890435 0.236399 V\n0.667179 0.667179 0.541374 V\n0.333220 0.333220 0.875819 V\n0.998480 0.998480 0.207971 V\n0.778748 0.778748 0.430603 V\n0.445129 0.445129 0.764650 V\n0.110216 0.110216 0.097423 V\n0.442684 0.778498 0.430956 V\n0.109565 0.445745 0.763601 V\n0.773349 0.114141 0.096991 V\n0.778498 0.442684 0.430956 V\n0.445745 0.109565 0.763601 V\n0.114141 0.773349 0.096991 V\n0.665270 0.665270 0.333465 V\n0.334730 0.334730 0.666535 V\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.167037 0.167037 0.833582 V\n0.832963 0.832963 0.166418 V\n0.000000 0.500000 0.500000 V\n0.667475 0.165714 0.832598 V\n0.332525 0.834286 0.167402 V\n0.500000 0.000000 0.500000 V\n0.165714 0.667475 0.832598 V\n0.834286 0.332525 0.167402 V\n0.166486 0.166486 0.333566 O\n0.833514 0.833514 0.666434 O\n0.000000 0.500000 0.000000 O\n0.666434 0.166611 0.333533 O\n0.333566 0.833389 0.666467 O\n0.833389 0.333566 0.666467 O\n0.500000 0.000000 0.000000 O\n0.166611 0.666434 0.333533 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Zr",
"V",
"O"
],
"chemical_system": "O-V-Zr",
"density": 5.986225400276444,
"density_atomic": 0.054975544949978056,
"volume": 1455.1924873649102,
"volume_molar": 10.954217489757514,
"formula_full": "Zr36 V36 O8",
"formula_reduced": "Zr9V9O2",
"formula_anonymous": "A2B9C9",
"energy": -659.5136705100001,
"energy_per_atom": -8.243920881375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -592.81767051,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4214816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.455000Z",
"spacegroup": 12
},
{
"id": "mp-541007",
"created_at": "2022-09-04T14:44:29.298635Z",
"structure_string": "Ba4 Dy8 Mn4 O20\n1.0\n5.804153 0.000000 0.000000\n0.000000 7.213985 0.000000\n0.000000 0.000000 12.516565\nBa Dy Mn O\n4 8 4 20\ndirect\n0.250000 0.918604 0.899003 Ba\n0.750000 0.081396 0.100997 Ba\n0.750000 0.418604 0.600997 Ba\n0.250000 0.581396 0.399003 Ba\n0.250000 0.123009 0.293330 Dy\n0.750000 0.876991 0.706670 Dy\n0.750000 0.623009 0.206670 Dy\n0.250000 0.376991 0.793330 Dy\n0.250000 0.400124 0.074046 Dy\n0.750000 0.599876 0.925954 Dy\n0.750000 0.900124 0.425954 Dy\n0.250000 0.099876 0.574046 Dy\n0.250000 0.691983 0.652026 Mn\n0.750000 0.308017 0.347974 Mn\n0.750000 0.191983 0.847974 Mn\n0.250000 0.808017 0.152026 Mn\n0.001676 0.162248 0.434707 O\n0.501676 0.837752 0.565293 O\n0.998324 0.662248 0.065293 O\n0.498324 0.337752 0.934707 O\n0.998324 0.837752 0.565293 O\n0.498324 0.162248 0.434707 O\n0.001676 0.337752 0.934707 O\n0.501676 0.662248 0.065293 O\n0.498822 0.361690 0.224094 O\n0.998822 0.638310 0.775906 O\n0.501178 0.861690 0.275906 O\n0.001178 0.138310 0.724094 O\n0.501178 0.638310 0.775906 O\n0.001178 0.361690 0.224094 O\n0.498822 0.138310 0.724094 O\n0.998822 0.861690 0.275906 O\n0.250000 0.079338 0.101011 O\n0.750000 0.920662 0.898989 O\n0.750000 0.579338 0.398989 O\n0.250000 0.420662 0.601011 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Dy",
"Mn",
"O"
],
"chemical_system": "Ba-Dy-Mn-O",
"density": 7.569631877395537,
"density_atomic": 0.06869154026777492,
"volume": 524.0820028152518,
"volume_molar": 8.766932196489341,
"formula_full": "Ba4 Dy8 Mn4 O20",
"formula_reduced": "BaDy2MnO5",
"formula_anonymous": "ABC2D5",
"energy": -298.70308339,
"energy_per_atom": -8.297307871944446,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.29108339,
"band_gap": 1.6967,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.002876,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.980000Z",
"spacegroup": 62
}
]
}