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=-energy_per_atom&page=12135",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=12133",
"results": [
{
"id": "mp-780050",
"created_at": "2022-09-04T14:42:40.032062Z",
"structure_string": "Hf12 N12 O6\n1.0\n3.276432 0.000000 0.000000\n0.000000 8.121296 0.000000\n0.000000 2.272215 13.567871\nHf N O\n12 12 6\ndirect\n0.500000 0.822484 0.007729 Hf\n0.500000 0.452966 0.120080 Hf\n0.000000 0.810441 0.223218 Hf\n0.000000 0.170014 0.283392 Hf\n0.500000 0.500763 0.390663 Hf\n0.500000 0.854936 0.437900 Hf\n0.000000 0.119968 0.569709 Hf\n0.000000 0.504818 0.616018 Hf\n0.500000 0.826771 0.719161 Hf\n0.500000 0.184781 0.782394 Hf\n0.000000 0.555335 0.879447 Hf\n0.000000 0.194687 0.982859 Hf\n0.500000 0.675659 0.180572 N\n0.500000 0.336755 0.284628 N\n0.500000 0.982289 0.266226 N\n0.000000 0.691119 0.371356 N\n0.500000 0.617733 0.535058 N\n0.500000 0.966442 0.568112 N\n0.000000 0.025046 0.727404 N\n0.000000 0.663732 0.716341 N\n0.000000 0.334236 0.809861 N\n0.500000 0.065046 0.928724 N\n0.500000 0.730075 0.874024 N\n0.500000 0.386911 0.973555 N\n0.000000 0.622386 0.033608 O\n0.000000 0.280640 0.130381 O\n0.000000 0.940048 0.070912 O\n0.000000 0.025925 0.423714 O\n0.000000 0.359282 0.465616 O\n0.500000 0.298714 0.627339 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Hf",
"N",
"O"
],
"chemical_system": "Hf-N-O",
"density": 11.06620517921728,
"density_atomic": 0.08309656094986946,
"volume": 361.0257711880329,
"volume_molar": 7.247160040272955,
"formula_full": "Hf12 N12 O6",
"formula_reduced": "Hf2N2O",
"formula_anonymous": "AB2C2",
"energy": -322.63913853,
"energy_per_atom": -10.754637951000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.18513853,
"band_gap": 1.4915000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.315000Z",
"spacegroup": 6
},
{
"id": "mp-982725",
"created_at": "2022-09-04T14:45:57.537374Z",
"structure_string": "Nb2 Ru1 W1\n1.0\n0.000000 3.216103 3.216103\n3.216103 0.000000 3.216103\n3.216103 3.216103 0.000000\nNb Ru W\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 W\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nb",
"Ru",
"W"
],
"chemical_system": "Nb-Ru-W",
"density": 11.748825454339892,
"density_atomic": 0.06012293153206064,
"volume": 66.53035535812145,
"volume_molar": 10.01637911948569,
"formula_full": "Nb2 Ru1 W1",
"formula_reduced": "Nb2RuW",
"formula_anonymous": "ABC2",
"energy": -43.02078154,
"energy_per_atom": -10.755195385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.02078154,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.552000Z",
"spacegroup": 225
},
{
"id": "mp-11557",
"created_at": "2022-09-04T14:44:56.613022Z",
"structure_string": "Sc4 Re8\n1.0\n2.651074 -4.591795 0.000000\n2.651074 4.591795 0.000000\n0.000000 0.000000 8.607980\nSc Re\n4 8\ndirect\n0.333333 0.666667 0.437347 Sc\n0.666667 0.333333 0.937347 Sc\n0.666667 0.333333 0.562653 Sc\n0.333333 0.666667 0.062653 Sc\n0.656368 0.828184 0.750000 Re\n0.343632 0.171816 0.250000 Re\n0.828184 0.171816 0.250000 Re\n0.171816 0.343632 0.750000 Re\n0.171816 0.828184 0.750000 Re\n0.828184 0.656368 0.250000 Re\n0.000000 0.000000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Sc",
"Re"
],
"chemical_system": "Re-Sc",
"density": 13.22801383185608,
"density_atomic": 0.05725925061281855,
"volume": 209.57312349654777,
"volume_molar": 10.51732374340895,
"formula_full": "Sc4 Re8",
"formula_reduced": "ScRe2",
"formula_anonymous": "AB2",
"energy": -129.06395674,
"energy_per_atom": -10.755329728333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.06395674,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002358,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.975000Z",
"spacegroup": 194
},
{
"id": "mp-979413",
"created_at": "2022-09-04T14:47:08.296586Z",
"structure_string": "W3 C1\n1.0\n-1.764266 1.764266 4.533736\n1.764266 -1.764266 4.533736\n1.764266 1.764266 -4.533736\nW C\n3 1\ndirect\n0.750000 0.250000 0.500000 W\n0.250000 0.750000 0.500000 W\n0.500000 0.500000 0.000000 W\n0.000000 0.000000 0.000000 C\n",
"nsites": 4,
"nelements": 2,
"elements": [
"W",
"C"
],
"chemical_system": "C-W",
"density": 16.577625702894597,
"density_atomic": 0.07086236507358004,
"volume": 56.447452690107,
"volume_molar": 8.498362641081625,
"formula_full": "W3 C1",
"formula_reduced": "W3C",
"formula_anonymous": "AB3",
"energy": -43.02378378,
"energy_per_atom": -10.755945945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.02378378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.440000Z",
"spacegroup": 139
},
{
"id": "mp-672368",
"created_at": "2022-09-04T14:40:23.529671Z",
"structure_string": "U4 V4 N8\n1.0\n3.156989 0.000000 0.000000\n0.000000 5.446714 0.000000\n0.000000 0.000000 10.688417\nU V N\n4 4 8\ndirect\n0.750000 0.078572 0.856746 U\n0.750000 0.578572 0.643254 U\n0.250000 0.921428 0.143254 U\n0.250000 0.421428 0.356746 U\n0.250000 0.075778 0.598181 V\n0.750000 0.424222 0.098181 V\n0.250000 0.575778 0.901819 V\n0.750000 0.924222 0.401819 V\n0.250000 0.336333 0.745645 N\n0.750000 0.163667 0.245645 N\n0.250000 0.258984 0.006988 N\n0.750000 0.663667 0.254355 N\n0.250000 0.836333 0.754355 N\n0.750000 0.741016 0.993012 N\n0.750000 0.241016 0.506988 N\n0.250000 0.758984 0.493012 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"U",
"V",
"N"
],
"chemical_system": "N-U-V",
"density": 11.455792550098383,
"density_atomic": 0.08705604904918358,
"volume": 183.7896409813012,
"volume_molar": 6.917544301370377,
"formula_full": "U4 V4 N8",
"formula_reduced": "UVN2",
"formula_anonymous": "ABC2",
"energy": -172.10337853,
"energy_per_atom": -10.756461158125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.21537853,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.912595,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.225000Z",
"spacegroup": 62
},
{
"id": "mp-1216012",
"created_at": "2022-09-04T14:40:36.580751Z",
"structure_string": "Y2 Th2 Re8\n1.0\n2.705496 -4.686056 0.000000\n2.705496 4.686056 0.000000\n0.000000 0.000000 9.185083\nY Th Re\n2 2 8\ndirect\n0.666667 0.333333 0.937225 Y\n0.333333 0.666667 0.062775 Y\n0.333333 0.666667 0.439805 Th\n0.666667 0.333333 0.560195 Th\n0.000000 0.000000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.830042 0.169958 0.242271 Re\n0.830042 0.660085 0.242271 Re\n0.339915 0.169958 0.242271 Re\n0.169958 0.830042 0.757729 Re\n0.169958 0.339915 0.757729 Re\n0.660085 0.830042 0.757729 Re\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Y",
"Th",
"Re"
],
"chemical_system": "Re-Th-Y",
"density": 15.197631556509632,
"density_atomic": 0.051524501044626164,
"volume": 232.8989074461219,
"volume_molar": 11.68791669575632,
"formula_full": "Y2 Th2 Re8",
"formula_reduced": "YThRe4",
"formula_anonymous": "ABC4",
"energy": -129.08733892,
"energy_per_atom": -10.757278243333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.08733892,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.616000Z",
"spacegroup": 164
},
{
"id": "mp-1217756",
"created_at": "2022-09-04T14:42:54.550985Z",
"structure_string": "Ta1\n1.0\n2.749682 0.000000 0.000000\n0.000000 2.749682 0.000000\n0.000000 0.000000 2.749682\nTa\n1\ndirect\n0.000000 0.000000 0.000000 Ta\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Ta"
],
"chemical_system": "Ta",
"density": 14.452906217870051,
"density_atomic": 0.048100831944077466,
"volume": 20.78966120924084,
"volume_molar": 12.519826615476015,
"formula_full": "Ta1",
"formula_reduced": "Ta",
"formula_anonymous": "A",
"energy": -10.75863415,
"energy_per_atom": -10.75863415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.75863415,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003866,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.420000Z",
"spacegroup": 221
},
{
"id": "mp-1224905",
"created_at": "2022-09-04T14:42:46.237879Z",
"structure_string": "Gd7 Y5 Nb4 O28\n1.0\n6.542603 0.000000 0.000000\n0.005977 7.565975 0.000000\n2.336853 0.014368 12.377902\nGd Y Nb O\n7 5 4 28\ndirect\n0.231653 0.007852 0.767842 Gd\n0.465228 0.992538 0.000890 Gd\n0.964291 0.992443 0.499648 Gd\n0.268075 0.749031 0.267006 Gd\n0.766963 0.748487 0.767322 Gd\n0.232531 0.250783 0.233693 Gd\n0.732464 0.251399 0.733294 Gd\n0.768698 0.507652 0.231606 Y\n0.268955 0.507650 0.731640 Y\n0.037613 0.492135 0.499459 Y\n0.537037 0.492079 0.000138 Y\n0.732367 0.007161 0.267689 Y\n0.502930 0.748761 0.501035 Nb\n0.002107 0.748758 0.001998 Nb\n0.998536 0.250856 0.998801 Nb\n0.499816 0.251338 0.497525 Nb\n0.896776 0.793963 0.154292 O\n0.399331 0.791344 0.653990 O\n0.218074 0.209148 0.472260 O\n0.717590 0.210039 0.972700 O\n0.603468 0.294262 0.345629 O\n0.102349 0.297134 0.847109 O\n0.280612 0.703194 0.026459 O\n0.781233 0.702657 0.525227 O\n0.053657 0.499889 0.315115 O\n0.553388 0.500051 0.815454 O\n0.446896 0.001198 0.186852 O\n0.943608 0.999974 0.685281 O\n0.894709 0.500014 0.036520 O\n0.395747 0.499890 0.533886 O\n0.600114 0.999928 0.465613 O\n0.098990 0.000047 0.967240 O\n0.040023 0.999400 0.318730 O\n0.541883 0.000028 0.819723 O\n0.461601 0.500185 0.180021 O\n0.961908 0.499976 0.679259 O\n0.211988 0.770409 0.457783 O\n0.711135 0.770069 0.958526 O\n0.915943 0.226546 0.165233 O\n0.418138 0.229038 0.664676 O\n0.286839 0.275931 0.041478 O\n0.787370 0.276239 0.540156 O\n0.584501 0.726319 0.335151 O\n0.082867 0.724205 0.836051 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Gd",
"Y",
"Nb",
"O"
],
"chemical_system": "Gd-Nb-O-Y",
"density": 6.409101643652713,
"density_atomic": 0.07181086634259183,
"volume": 612.7206402174138,
"volume_molar": 8.386113504424051,
"formula_full": "Gd7 Y5 Nb4 O28",
"formula_reduced": "Gd7Y5Nb4O28",
"formula_anonymous": "A4B5C7D28",
"energy": -473.3963562299999,
"energy_per_atom": -10.759008096136363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.16035622999993,
"band_gap": 2.4285,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.916006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.384000Z",
"spacegroup": 1
},
{
"id": "mp-1192784",
"created_at": "2022-09-04T14:47:25.037153Z",
"structure_string": "Hf18 Co2 W8\n1.0\n4.346051 -7.527581 0.000000\n4.346051 7.527581 0.000000\n0.000000 0.000000 8.471623\nHf Co W\n18 2 8\ndirect\n0.201253 0.798747 0.440629 Hf\n0.201253 0.402506 0.440629 Hf\n0.597494 0.798747 0.440629 Hf\n0.798747 0.201253 0.559371 Hf\n0.798747 0.597494 0.559371 Hf\n0.402506 0.201253 0.559371 Hf\n0.798747 0.201253 0.940629 Hf\n0.798747 0.597494 0.940629 Hf\n0.402506 0.201253 0.940629 Hf\n0.201253 0.798747 0.059371 Hf\n0.201253 0.402506 0.059371 Hf\n0.597494 0.798747 0.059371 Hf\n0.541896 0.458104 0.250000 Hf\n0.541896 0.083791 0.250000 Hf\n0.916209 0.458104 0.250000 Hf\n0.458104 0.541896 0.750000 Hf\n0.458104 0.916209 0.750000 Hf\n0.083791 0.541896 0.750000 Hf\n0.333333 0.666667 0.250000 Co\n0.666667 0.333333 0.750000 Co\n0.887658 0.112342 0.250000 W\n0.887658 0.775317 0.250000 W\n0.224683 0.112342 0.250000 W\n0.112342 0.887658 0.750000 W\n0.112342 0.224683 0.750000 W\n0.775317 0.887658 0.750000 W\n0.000000 0.000000 0.500000 W\n0.000000 0.000000 0.000000 W\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Hf",
"Co",
"W"
],
"chemical_system": "Co-Hf-W",
"density": 14.383702482120684,
"density_atomic": 0.05051393012292673,
"volume": 554.3025445032964,
"volume_molar": 11.921742666517913,
"formula_full": "Hf18 Co2 W8",
"formula_reduced": "Hf9CoW4",
"formula_anonymous": "AB4C9",
"energy": -301.31884615,
"energy_per_atom": -10.7613873625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.31884615,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005486,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.020000Z",
"spacegroup": 194
},
{
"id": "mp-780169",
"created_at": "2022-09-04T14:47:55.643175Z",
"structure_string": "Hf12 N12 O6\n1.0\n3.265844 0.000000 0.000000\n0.000000 8.109785 0.000000\n0.000000 2.063789 13.632566\nHf N O\n12 12 6\ndirect\n0.500000 0.820757 0.006604 Hf\n0.500000 0.455930 0.118634 Hf\n0.000000 0.818919 0.221827 Hf\n0.000000 0.180830 0.283859 Hf\n0.500000 0.508677 0.387975 Hf\n0.500000 0.866913 0.433982 Hf\n0.000000 0.115035 0.575047 Hf\n0.000000 0.483048 0.616093 Hf\n0.500000 0.815386 0.719885 Hf\n0.500000 0.177549 0.781597 Hf\n0.000000 0.547103 0.880192 Hf\n0.000000 0.190679 0.982252 Hf\n0.500000 0.682189 0.180560 N\n0.500000 0.348800 0.282835 N\n0.500000 0.992920 0.267219 N\n0.000000 0.708692 0.373215 N\n0.500000 0.300829 0.627626 N\n0.500000 0.955352 0.569299 N\n0.000000 0.010577 0.728903 N\n0.000000 0.648244 0.714947 N\n0.000000 0.319196 0.818188 N\n0.500000 0.058374 0.929366 N\n0.500000 0.722065 0.873239 N\n0.500000 0.383956 0.975616 N\n0.000000 0.622973 0.032839 O\n0.000000 0.284180 0.131294 O\n0.000000 0.940033 0.071648 O\n0.000000 0.043118 0.424025 O\n0.000000 0.377882 0.460251 O\n0.500000 0.619792 0.530984 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Hf",
"N",
"O"
],
"chemical_system": "Hf-N-O",
"density": 11.065079461319002,
"density_atomic": 0.08308810789080977,
"volume": 361.0625005376762,
"volume_molar": 7.247897337984872,
"formula_full": "Hf12 N12 O6",
"formula_reduced": "Hf2N2O",
"formula_anonymous": "AB2C2",
"energy": -322.86936333,
"energy_per_atom": -10.762312111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.41536333,
"band_gap": 1.0450999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.065000Z",
"spacegroup": 6
},
{
"id": "mp-1205002",
"created_at": "2022-09-04T14:45:58.016416Z",
"structure_string": "Ta12 N20\n1.0\n2.967346 0.000000 0.000000\n0.000000 9.613558 0.000000\n0.000000 0.000000 10.990391\nTa N\n12 20\ndirect\n0.250000 0.091090 0.625791 Ta\n0.250000 0.408910 0.125791 Ta\n0.750000 0.908910 0.374209 Ta\n0.750000 0.591090 0.874209 Ta\n0.250000 0.923319 0.866961 Ta\n0.250000 0.576681 0.366961 Ta\n0.750000 0.076681 0.133039 Ta\n0.750000 0.423319 0.633039 Ta\n0.250000 0.249129 0.883417 Ta\n0.250000 0.250871 0.383417 Ta\n0.750000 0.750871 0.116583 Ta\n0.750000 0.749129 0.616583 Ta\n0.250000 0.890597 0.524565 N\n0.250000 0.609403 0.024565 N\n0.750000 0.109403 0.475435 N\n0.750000 0.390597 0.975435 N\n0.250000 0.295642 0.568596 N\n0.250000 0.204358 0.068596 N\n0.750000 0.704358 0.431404 N\n0.750000 0.795642 0.931404 N\n0.250000 0.723454 0.761921 N\n0.250000 0.776546 0.261921 N\n0.750000 0.276546 0.238079 N\n0.750000 0.223454 0.738079 N\n0.250000 0.454077 0.785003 N\n0.250000 0.045923 0.285003 N\n0.750000 0.545923 0.214997 N\n0.750000 0.954077 0.714997 N\n0.250000 0.920009 0.074761 N\n0.250000 0.579991 0.574761 N\n0.750000 0.079991 0.925239 N\n0.750000 0.420009 0.425239 N\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Ta",
"N"
],
"chemical_system": "N-Ta",
"density": 12.984254763967785,
"density_atomic": 0.10206679907080418,
"volume": 313.52016807935223,
"volume_molar": 5.9001955727272435,
"formula_full": "Ta12 N20",
"formula_reduced": "Ta3N5",
"formula_anonymous": "A3B5",
"energy": -344.41449551000005,
"energy_per_atom": -10.762952984687502,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.19449551,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.74e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.975000Z",
"spacegroup": 62
},
{
"id": "mp-776220",
"created_at": "2022-09-04T14:44:07.629424Z",
"structure_string": "Hf12 N12 O6\n1.0\n2.730441 4.751372 0.000000\n-2.730441 4.751372 0.000000\n0.000000 0.018191 14.612119\nHf N O\n12 12 6\ndirect\n0.996245 0.000249 0.642947 Hf\n0.000249 0.996245 0.142947 Hf\n0.676951 0.677782 0.809901 Hf\n0.678279 0.673916 0.524026 Hf\n0.677782 0.676951 0.309901 Hf\n0.673916 0.678279 0.024026 Hf\n0.326084 0.321721 0.975974 Hf\n0.322218 0.323049 0.690099 Hf\n0.321721 0.326084 0.475974 Hf\n0.323049 0.322218 0.190099 Hf\n0.999751 0.003755 0.857053 Hf\n0.003755 0.999751 0.357053 Hf\n0.003618 0.291607 0.751906 N\n0.291607 0.003618 0.251906 N\n0.368052 0.956023 0.917704 N\n0.956023 0.368052 0.417704 N\n0.338882 0.034532 0.584634 N\n0.034532 0.338882 0.084634 N\n0.965468 0.661118 0.915366 N\n0.661118 0.965468 0.415366 N\n0.043977 0.631948 0.582296 N\n0.631948 0.043977 0.082296 N\n0.708393 0.996382 0.748094 N\n0.996382 0.708393 0.248094 N\n0.665454 0.355652 0.918046 O\n0.355652 0.665454 0.418046 O\n0.644348 0.334546 0.581954 O\n0.334546 0.644348 0.081954 O\n0.311336 0.688664 0.750000 O\n0.688664 0.311336 0.250000 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Hf",
"N",
"O"
],
"chemical_system": "Hf-N-O",
"density": 10.537604532440335,
"density_atomic": 0.07912727833205453,
"volume": 379.13600255661737,
"volume_molar": 7.610701248598899,
"formula_full": "Hf12 N12 O6",
"formula_reduced": "Hf2N2O",
"formula_anonymous": "AB2C2",
"energy": -322.93419833,
"energy_per_atom": -10.764473277666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.48019833,
"band_gap": 2.0459000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014641,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.124000Z",
"spacegroup": 15
}
]
}