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=-band_gap&page=10199",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=10197",
"results": [
{
"id": "mp-1236085",
"created_at": "2022-09-04T14:45:38.101793Z",
"structure_string": "Li1 Mn9 Cd1 O10\n1.0\n-4.601829 2.328784 2.287389\n2.373094 -4.693383 7.042053\n4.604245 2.274731 2.346397\nLi Mn Cd O\n1 9 1 10\ndirect\n0.615303 0.608640 0.078779 Li\n0.493713 0.361916 0.323980 Mn\n0.991381 0.006065 0.003263 Mn\n0.497500 0.993453 0.519572 Mn\n0.053487 0.599172 0.196150 Mn\n0.993449 0.207887 0.397608 Mn\n0.500933 0.211332 0.904402 Mn\n0.505895 0.597296 0.646700 Mn\n0.005435 0.400142 0.797500 Mn\n0.998742 0.800177 0.602186 Mn\n0.482396 0.848412 0.095760 Cd\n0.759494 0.024701 0.262461 O\n0.746469 0.409234 0.049448 O\n0.743005 0.189913 0.667093 O\n0.762428 0.572861 0.449852 O\n0.247725 0.193154 0.147118 O\n0.227474 0.802190 0.369484 O\n0.761836 0.780254 0.840774 O\n0.225930 0.022069 0.724261 O\n0.256351 0.397843 0.544190 O\n0.262005 0.574853 0.950849 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cd",
"O"
],
"chemical_system": "Cd-Li-Mn-O",
"density": 5.166276759677094,
"density_atomic": 0.0844356104193006,
"volume": 248.71022896282327,
"volume_molar": 7.132228606028336,
"formula_full": "Li1 Mn9 Cd1 O10",
"formula_reduced": "LiMn9CdO10",
"formula_anonymous": "ABC9D10",
"energy": -170.78269872,
"energy_per_atom": -8.132509462857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.90069872,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 44.7801117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.212000Z",
"spacegroup": 1
},
{
"id": "mp-1194793",
"created_at": "2022-09-04T14:45:38.073482Z",
"structure_string": "Lu6 Fe12 O24\n1.0\n5.224743 3.008045 0.000000\n-5.224743 3.008045 0.000000\n0.000000 2.097387 16.855197\nLu Fe O\n6 12 24\ndirect\n0.742000 0.742000 0.754867 Lu\n0.258000 0.258000 0.245133 Lu\n0.922528 0.586980 0.252142 Lu\n0.586980 0.922528 0.252142 Lu\n0.077472 0.413020 0.747858 Lu\n0.413020 0.077472 0.747858 Lu\n0.646091 0.646091 0.070998 Fe\n0.353909 0.353909 0.929002 Fe\n0.805899 0.472625 0.571546 Fe\n0.472625 0.805899 0.571546 Fe\n0.194101 0.527375 0.428454 Fe\n0.527375 0.194101 0.428454 Fe\n0.023441 0.688574 0.928173 Fe\n0.688574 0.023441 0.928173 Fe\n0.976559 0.311426 0.071827 Fe\n0.311426 0.976559 0.071827 Fe\n0.865590 0.865590 0.428313 Fe\n0.134410 0.134410 0.571687 Fe\n0.819791 0.819791 0.556817 O\n0.180209 0.180209 0.443183 O\n0.677823 0.677823 0.938034 O\n0.322177 0.322177 0.061966 O\n0.966616 0.644924 0.055368 O\n0.644924 0.966616 0.055368 O\n0.033384 0.355076 0.944632 O\n0.355076 0.033384 0.944632 O\n0.855782 0.535187 0.441843 O\n0.535187 0.855782 0.441843 O\n0.144218 0.464813 0.558157 O\n0.464813 0.144218 0.558157 O\n0.905580 0.905580 0.310829 O\n0.094420 0.094420 0.689171 O\n0.616991 0.616991 0.188791 O\n0.383009 0.383009 0.811209 O\n0.061990 0.724143 0.809831 O\n0.724143 0.061990 0.809831 O\n0.938010 0.275857 0.190169 O\n0.275857 0.938010 0.190169 O\n0.766277 0.437341 0.690878 O\n0.437341 0.766277 0.690878 O\n0.233723 0.562659 0.309122 O\n0.562659 0.233723 0.309122 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Lu",
"Fe",
"O"
],
"chemical_system": "Fe-Lu-O",
"density": 6.594271106758818,
"density_atomic": 0.07927499077370796,
"volume": 529.8013861633846,
"volume_molar": 7.596520291235758,
"formula_full": "Lu6 Fe12 O24",
"formula_reduced": "Lu(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -350.77408731,
"energy_per_atom": -8.351763983571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.21408731,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.0023419,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.813000Z",
"spacegroup": 12
},
{
"id": "mp-16493",
"created_at": "2022-09-04T14:45:42.378589Z",
"structure_string": "Y2 Al4 Co2\n1.0\n2.015568 -5.043790 0.000000\n2.015568 5.043790 0.000000\n0.000000 0.000000 7.021082\nY Al Co\n2 4 2\ndirect\n0.940738 0.059262 0.750000 Y\n0.059262 0.940738 0.250000 Y\n0.661784 0.338216 0.943579 Al\n0.338216 0.661784 0.056421 Al\n0.338216 0.661784 0.443579 Al\n0.661784 0.338216 0.556421 Al\n0.216737 0.783263 0.750000 Co\n0.783263 0.216737 0.250000 Co\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Y",
"Al",
"Co"
],
"chemical_system": "Al-Co-Y",
"density": 4.694791723929044,
"density_atomic": 0.05604043466328663,
"volume": 142.75406763111678,
"volume_molar": 10.746063616714313,
"formula_full": "Y2 Al4 Co2",
"formula_reduced": "YAl2Co",
"formula_anonymous": "ABC2",
"energy": -46.47883034,
"energy_per_atom": -5.8098537925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.47883034,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032992,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.845000Z",
"spacegroup": 63
},
{
"id": "mp-1094654",
"created_at": "2022-09-04T14:45:38.206281Z",
"structure_string": "Mg1 Ga1\n1.0\n0.000000 3.144080 3.144080\n3.144080 0.000000 3.144080\n3.144080 3.144080 0.000000\nMg Ga\n1 1\ndirect\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg",
"density": 2.511860615623913,
"density_atomic": 0.03217505041480188,
"volume": 62.15996476201063,
"volume_molar": 18.716802871673394,
"formula_full": "Mg1 Ga1",
"formula_reduced": "MgGa",
"formula_anonymous": "AB",
"energy": -3.55492496,
"energy_per_atom": -1.77746248,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.55492496,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.247000Z",
"spacegroup": 216
},
{
"id": "mp-356",
"created_at": "2022-09-04T14:45:42.394162Z",
"structure_string": "Nd2 Co17\n1.0\n4.729828 -4.192232 0.000000\n4.729828 4.192232 0.000000\n1.014088 0.000000 6.238406\nNd Co\n2 17\ndirect\n0.344637 0.344637 0.344637 Nd\n0.655363 0.655363 0.655363 Nd\n0.095780 0.095780 0.095780 Co\n0.904220 0.904220 0.904220 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.715031 0.284969 0.000000 Co\n0.284969 0.000000 0.715031 Co\n0.000000 0.715031 0.284969 Co\n0.284969 0.715031 0.000000 Co\n0.715031 0.000000 0.284969 Co\n0.000000 0.284969 0.715031 Co\n0.148424 0.657010 0.657010 Co\n0.657010 0.657010 0.148424 Co\n0.657010 0.148424 0.657010 Co\n0.342990 0.851576 0.342990 Co\n0.851576 0.342990 0.342990 Co\n0.342990 0.342990 0.851576 Co\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Nd",
"Co"
],
"chemical_system": "Co-Nd",
"density": 8.660874961700285,
"density_atomic": 0.07679966278723109,
"volume": 247.39691960156614,
"volume_molar": 7.841363544373866,
"formula_full": "Nd2 Co17",
"formula_reduced": "Nd2Co17",
"formula_anonymous": "A2B17",
"energy": -131.3583242,
"energy_per_atom": -6.913596010526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.3583242,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.2116446,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.337000Z",
"spacegroup": 166
},
{
"id": "mp-1413617",
"created_at": "2022-09-04T14:45:42.406129Z",
"structure_string": "Na4 Br4 O12\n1.0\n7.749286 0.000000 0.000000\n0.000000 7.387425 0.000000\n0.000000 0.040004 7.536724\nNa Br O\n4 4 12\ndirect\n0.539256 0.148296 0.129675 Na\n0.039256 0.851704 0.870325 Na\n0.460302 0.646447 0.370989 Na\n0.960302 0.353553 0.629011 Na\n0.353544 0.130441 0.636833 Br\n0.647630 0.630980 0.867007 Br\n0.853544 0.869559 0.363167 Br\n0.147630 0.369020 0.132993 Br\n0.862700 0.612023 0.782443 O\n0.669811 0.409769 0.473950 O\n0.709160 0.263162 0.396535 O\n0.794139 0.238759 0.900987 O\n0.209160 0.736838 0.603465 O\n0.294139 0.761241 0.099013 O\n0.137377 0.112893 0.718525 O\n0.637377 0.887107 0.281475 O\n0.169811 0.590231 0.526050 O\n0.324808 0.914647 0.031753 O\n0.824808 0.085353 0.968247 O\n0.362700 0.387977 0.217557 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Br",
"O"
],
"chemical_system": "Br-Na-O",
"density": 2.3229391291497876,
"density_atomic": 0.0463545756750235,
"volume": 431.45686717560193,
"volume_molar": 12.991469930000493,
"formula_full": "Na4 Br4 O12",
"formula_reduced": "NaBrO3",
"formula_anonymous": "ABC3",
"energy": -79.08799915,
"energy_per_atom": -3.9543999575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.15599915,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0271274,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.125000Z",
"spacegroup": 19
},
{
"id": "mp-1023336",
"created_at": "2022-09-04T14:45:42.411767Z",
"structure_string": "Ca2 Mg12 Si2\n1.0\n5.033557 0.000000 0.000000\n0.000000 6.138673 0.000000\n0.000000 0.000000 11.981349\nCa Mg Si\n2 12 2\ndirect\n0.500000 0.000000 0.179452 Ca\n0.500000 0.500000 0.679452 Ca\n0.500000 0.249784 0.428010 Mg\n0.500000 0.750216 0.428010 Mg\n0.000000 0.743901 0.078744 Mg\n0.000000 0.256099 0.078744 Mg\n0.000000 0.000000 0.343150 Mg\n0.000000 0.500000 0.317553 Mg\n0.500000 0.749784 0.928010 Mg\n0.500000 0.250216 0.928010 Mg\n0.000000 0.243901 0.578744 Mg\n0.000000 0.756099 0.578744 Mg\n0.000000 0.500000 0.843150 Mg\n0.000000 0.000000 0.817553 Mg\n0.500000 0.500000 0.146333 Si\n0.500000 0.000000 0.646333 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Si"
],
"chemical_system": "Ca-Mg-Si",
"density": 1.9196606639506886,
"density_atomic": 0.043218010766649106,
"volume": 370.2160214265816,
"volume_molar": 13.934331203987815,
"formula_full": "Ca2 Mg12 Si2",
"formula_reduced": "CaMg6Si",
"formula_anonymous": "ABC6",
"energy": -33.77417564,
"energy_per_atom": -2.1108859775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.91617564,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063165,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.490000Z",
"spacegroup": 38
},
{
"id": "mp-570723",
"created_at": "2022-09-04T14:45:38.124046Z",
"structure_string": "La10 Si10 I6\n1.0\n2.134007 12.121216 0.000000\n-2.134007 12.121216 0.000000\n0.000000 5.551612 14.832089\nLa Si I\n10 10 6\ndirect\n0.338127 0.338127 0.058138 La\n0.914479 0.914479 0.563077 La\n0.085521 0.085521 0.436923 La\n0.016636 0.016636 0.709208 La\n0.983364 0.983364 0.290792 La\n0.835694 0.835694 0.833884 La\n0.738243 0.738243 0.670567 La\n0.661873 0.661873 0.941862 La\n0.164306 0.164306 0.166116 La\n0.261757 0.261757 0.329433 La\n0.508356 0.508356 0.573032 Si\n0.424046 0.424046 0.706667 Si\n0.491644 0.491644 0.426968 Si\n0.749744 0.749744 0.039411 Si\n0.671669 0.671669 0.318667 Si\n0.240713 0.240713 0.810319 Si\n0.759287 0.759287 0.189681 Si\n0.328331 0.328331 0.681333 Si\n0.575954 0.575954 0.293333 Si\n0.250256 0.250256 0.960589 Si\n0.591193 0.591193 0.794747 I\n0.060867 0.060867 0.067115 I\n0.939133 0.939133 0.932885 I\n0.827007 0.827007 0.437365 I\n0.408807 0.408807 0.205253 I\n0.172993 0.172993 0.562635 I\n",
"nsites": 26,
"nelements": 3,
"elements": [
"La",
"Si",
"I"
],
"chemical_system": "I-La-Si",
"density": 5.261624152290682,
"density_atomic": 0.03388433754693762,
"volume": 767.316166768319,
"volume_molar": 17.772638321932504,
"formula_full": "La10 Si10 I6",
"formula_reduced": "La5Si5I3",
"formula_anonymous": "A3B5C5",
"energy": -141.12128142999998,
"energy_per_atom": -5.427741593461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.55728143,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043354,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.951000Z",
"spacegroup": 12
},
{
"id": "mp-754542",
"created_at": "2022-09-04T14:45:42.457569Z",
"structure_string": "Li1 V1 S2\n1.0\n6.066715 -1.752288 0.000000\n6.066715 1.752288 0.000000\n5.560590 0.000000 2.992554\nLi V S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 V\n0.243287 0.243287 0.243287 S\n0.756713 0.756713 0.756713 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"V",
"S"
],
"chemical_system": "Li-S-V",
"density": 3.184361404969992,
"density_atomic": 0.06286789506998941,
"volume": 63.625479993355746,
"volume_molar": 9.579039911063804,
"formula_full": "Li1 V1 S2",
"formula_reduced": "LiVS2",
"formula_anonymous": "ABC2",
"energy": -24.53685196,
"energy_per_atom": -6.13421299,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.53085196,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0002955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.642000Z",
"spacegroup": 166
},
{
"id": "mp-17935",
"created_at": "2022-09-04T14:45:38.123576Z",
"structure_string": "Nd4 Zn6 Ge12\n1.0\n2.980109 -12.412126 0.000000\n2.980109 12.412126 0.000000\n0.000000 0.000000 5.956252\nNd Zn Ge\n4 6 12\ndirect\n0.893526 0.106474 0.750000 Nd\n0.393409 0.606591 0.250000 Nd\n0.606591 0.393409 0.750000 Nd\n0.106474 0.893526 0.250000 Nd\n0.160574 0.839426 0.750000 Zn\n0.263283 0.263283 0.500000 Zn\n0.263283 0.263283 0.000000 Zn\n0.736717 0.736717 0.000000 Zn\n0.839426 0.160574 0.250000 Zn\n0.736717 0.736717 0.500000 Zn\n0.941010 0.058990 0.250000 Ge\n0.485469 0.083344 0.034678 Ge\n0.058990 0.941010 0.750000 Ge\n0.430255 0.569745 0.750000 Ge\n0.514531 0.916656 0.534678 Ge\n0.916656 0.514531 0.034678 Ge\n0.916656 0.514531 0.465322 Ge\n0.514531 0.916656 0.965322 Ge\n0.485469 0.083344 0.465322 Ge\n0.083344 0.485469 0.534678 Ge\n0.569745 0.430255 0.250000 Ge\n0.083344 0.485469 0.965322 Ge\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Nd",
"Zn",
"Ge"
],
"chemical_system": "Ge-Nd-Zn",
"density": 6.938180005952035,
"density_atomic": 0.04992766972318753,
"volume": 440.6374285436099,
"volume_molar": 12.061730085518459,
"formula_full": "Nd4 Zn6 Ge12",
"formula_reduced": "Nd2(ZnGe2)3",
"formula_anonymous": "A2B3C6",
"energy": -90.47064993,
"energy_per_atom": -4.112302269545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.47064993,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003276,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.860000Z",
"spacegroup": 63
},
{
"id": "mp-1195981",
"created_at": "2022-09-04T14:45:38.094236Z",
"structure_string": "Lu12 Ge24 Ru12\n1.0\n0.000000 0.000000 8.308481\n9.593771 0.000000 0.000000\n0.000000 10.548186 0.000000\nLu Ge Ru\n12 24 12\ndirect\n0.244174 0.823386 0.449930 Lu\n0.244174 0.176614 0.550070 Lu\n0.755826 0.323386 0.050070 Lu\n0.755826 0.676614 0.949930 Lu\n0.755826 0.176614 0.550070 Lu\n0.755826 0.823386 0.449930 Lu\n0.244174 0.676614 0.949930 Lu\n0.244174 0.323386 0.050070 Lu\n0.000000 0.835540 0.176829 Lu\n0.000000 0.164460 0.823171 Lu\n0.000000 0.335540 0.323171 Lu\n0.000000 0.664460 0.676829 Lu\n0.347142 0.842094 0.179485 Ge\n0.347142 0.157906 0.820515 Ge\n0.652858 0.342094 0.320515 Ge\n0.652858 0.657906 0.679485 Ge\n0.652858 0.157906 0.820515 Ge\n0.652858 0.842094 0.179485 Ge\n0.347142 0.657906 0.679485 Ge\n0.347142 0.342094 0.320515 Ge\n0.500000 0.543053 0.118243 Ge\n0.500000 0.456947 0.881757 Ge\n0.500000 0.043053 0.381757 Ge\n0.500000 0.956947 0.618243 Ge\n0.000000 0.535655 0.118807 Ge\n0.000000 0.464345 0.881193 Ge\n0.000000 0.035655 0.381193 Ge\n0.000000 0.964345 0.618807 Ge\n0.500000 0.623902 0.403890 Ge\n0.500000 0.376098 0.596110 Ge\n0.500000 0.123902 0.096110 Ge\n0.500000 0.876098 0.903890 Ge\n0.000000 0.628921 0.398818 Ge\n0.000000 0.371079 0.601182 Ge\n0.000000 0.128921 0.101182 Ge\n0.000000 0.871079 0.898818 Ge\n0.250923 0.588612 0.237007 Ru\n0.250923 0.411388 0.762993 Ru\n0.749077 0.088612 0.262993 Ru\n0.749077 0.911388 0.737007 Ru\n0.749077 0.411388 0.762993 Ru\n0.749077 0.588612 0.237007 Ru\n0.250923 0.911388 0.737007 Ru\n0.250923 0.088612 0.262993 Ru\n0.248406 0.500000 0.500000 Ru\n0.751594 0.000000 0.000000 Ru\n0.751594 0.500000 0.500000 Ru\n0.248406 0.000000 0.000000 Ru\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Lu",
"Ge",
"Ru"
],
"chemical_system": "Ge-Lu-Ru",
"density": 9.98505746274596,
"density_atomic": 0.05708900572075161,
"volume": 840.7923626274018,
"volume_molar": 10.548687411823284,
"formula_full": "Lu12 Ge24 Ru12",
"formula_reduced": "LuGe2Ru",
"formula_anonymous": "ABC2",
"energy": -308.28926796,
"energy_per_atom": -6.4226930825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.28926796,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003823,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.301000Z",
"spacegroup": 55
},
{
"id": "mp-1184723",
"created_at": "2022-09-04T14:45:42.469635Z",
"structure_string": "Hf2 Zr6\n1.0\n3.225766 -5.587190 0.000000\n3.225766 5.587190 0.000000\n0.000000 0.000000 5.167623\nHf Zr\n2 6\ndirect\n0.333333 0.666667 0.750000 Hf\n0.666667 0.333333 0.250000 Hf\n0.167071 0.334142 0.250000 Zr\n0.665858 0.832929 0.250000 Zr\n0.167071 0.832929 0.250000 Zr\n0.832929 0.665858 0.750000 Zr\n0.334142 0.167071 0.750000 Zr\n0.832929 0.167071 0.750000 Zr\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Hf",
"Zr"
],
"chemical_system": "Hf-Zr",
"density": 8.061688916227292,
"density_atomic": 0.04294799247493594,
"volume": 186.27180315049014,
"volume_molar": 14.021937727390789,
"formula_full": "Hf2 Zr6",
"formula_reduced": "HfZr3",
"formula_anonymous": "AB3",
"energy": -71.1724028,
"energy_per_atom": -8.89655035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.1724028,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.97e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.265000Z",
"spacegroup": 194
}
]
}