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=39",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=37",
"results": [
{
"id": "mp-6985",
"created_at": "2022-09-04T14:39:23.358114Z",
"structure_string": "Ti1\n1.0\n0.000000 2.054533 2.054533\n2.054533 0.000000 2.054533\n2.054533 2.054533 0.000000\nTi\n1\ndirect\n0.000000 0.000000 0.000000 Ti\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Ti"
],
"chemical_system": "Ti",
"density": 4.5826421717129815,
"density_atomic": 0.057654158857469044,
"volume": 17.344802522783677,
"volume_molar": 10.445284224660641,
"formula_full": "Ti1",
"formula_reduced": "Ti",
"formula_anonymous": "A",
"energy": -7.8335295,
"energy_per_atom": -7.8335295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.8335295,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.064000Z",
"spacegroup": 225
},
{
"id": "mp-1065697",
"created_at": "2022-09-04T14:45:58.744371Z",
"structure_string": "O1\n1.0\n2.352226 0.000000 0.000000\n0.000000 2.352226 0.000000\n0.000000 0.000000 1.544743\nO\n1\ndirect\n0.000000 0.000000 0.000000 O\n",
"nsites": 1,
"nelements": 1,
"elements": [
"O"
],
"chemical_system": "O",
"density": 3.1084112044634713,
"density_atomic": 0.11699994887126487,
"volume": 8.547012282033565,
"volume_molar": 5.147131103985495,
"formula_full": "O1",
"formula_reduced": "O",
"formula_anonymous": "A",
"energy": -3.36863,
"energy_per_atom": -3.36863,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.36863,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024843,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.712000Z",
"spacegroup": 123
},
{
"id": "mp-1184591",
"created_at": "2022-09-04T14:45:11.279327Z",
"structure_string": "Hg2\n1.0\n-3.102453 3.102453 1.637697\n3.102453 -3.102453 1.637697\n3.102453 3.102453 -1.637697\nHg\n2\ndirect\n0.000000 0.000000 0.000000 Hg\n0.250000 0.750000 0.500000 Hg\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Hg"
],
"chemical_system": "Hg",
"density": 10.565362558191403,
"density_atomic": 0.03171947780440208,
"volume": 63.05274041183731,
"volume_molar": 18.985623903191232,
"formula_full": "Hg2",
"formula_reduced": "Hg",
"formula_anonymous": "A",
"energy": -0.55788659,
"energy_per_atom": -0.278943295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -0.55788659,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.700000Z",
"spacegroup": 141
},
{
"id": "mp-19981",
"created_at": "2022-09-04T14:47:07.532389Z",
"structure_string": "Gd4\n1.0\n1.806374 -3.128731 0.000000\n1.806374 3.128731 0.000000\n0.000000 0.000000 11.644222\nGd\n4\ndirect\n0.000000 0.000000 0.000000 Gd\n0.000000 0.000000 0.500000 Gd\n0.333333 0.666667 0.250000 Gd\n0.666667 0.333333 0.750000 Gd\n",
"nsites": 4,
"nelements": 1,
"elements": [
"Gd"
],
"chemical_system": "Gd",
"density": 7.935665832686046,
"density_atomic": 0.03039090409238351,
"volume": 131.61832855780258,
"volume_molar": 19.81560252927537,
"formula_full": "Gd4",
"formula_reduced": "Gd",
"formula_anonymous": "A",
"energy": -56.18320903,
"energy_per_atom": -14.0458022575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.18320903,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.7454656,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.674000Z",
"spacegroup": 194
},
{
"id": "mp-1238842",
"created_at": "2022-09-04T14:43:10.176421Z",
"structure_string": "As3\n1.0\n-2.035705 2.035705 4.072261\n2.035705 -2.035705 4.072261\n2.035705 2.035705 -4.072261\nAs\n3\ndirect\n0.750000 0.250000 0.500000 As\n0.250000 0.750000 0.500000 As\n0.500000 0.500000 0.000000 As\n",
"nsites": 3,
"nelements": 1,
"elements": [
"As"
],
"chemical_system": "As",
"density": 5.529070308698897,
"density_atomic": 0.04444224320146404,
"volume": 67.50334330336351,
"volume_molar": 13.550487838115282,
"formula_full": "As3",
"formula_reduced": "As",
"formula_anonymous": "A",
"energy": -12.74168177,
"energy_per_atom": -4.247227256666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.74168177,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001561,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.112000Z",
"spacegroup": 139
},
{
"id": "mp-1184657",
"created_at": "2022-09-04T14:42:53.907978Z",
"structure_string": "Hg8\n1.0\n6.304307 0.000000 0.000000\n0.000000 6.304307 0.000000\n0.000000 0.000000 6.304307\nHg\n8\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.250000 0.000000 Hg\n0.500000 0.750000 0.000000 Hg\n0.000000 0.500000 0.250000 Hg\n0.250000 0.000000 0.500000 Hg\n0.750000 0.000000 0.500000 Hg\n0.500000 0.500000 0.500000 Hg\n0.000000 0.500000 0.750000 Hg\n",
"nsites": 8,
"nelements": 1,
"elements": [
"Hg"
],
"chemical_system": "Hg",
"density": 10.634970792149755,
"density_atomic": 0.031928456608478595,
"volume": 250.560185169602,
"volume_molar": 18.861358799287597,
"formula_full": "Hg8",
"formula_reduced": "Hg",
"formula_anonymous": "A",
"energy": -2.38875985,
"energy_per_atom": -0.29859498125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.38875985,
"band_gap": 0.5904,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.511000Z",
"spacegroup": 223
},
{
"id": "mp-1014212",
"created_at": "2022-09-04T14:40:19.364987Z",
"structure_string": "Si1\n1.0\n-1.545834 1.545834 1.545834\n1.545834 -1.545834 1.545834\n1.545834 1.545834 -1.545834\nSi\n1\ndirect\n0.000000 0.000000 0.000000 Si\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 3.156332160571929,
"density_atomic": 0.06767861196292675,
"volume": 14.775716744128614,
"volume_molar": 8.898144606303141,
"formula_full": "Si1",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -4.89982253,
"energy_per_atom": -4.89982253,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.89982253,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.452000Z",
"spacegroup": 229
},
{
"id": "mp-42",
"created_at": "2022-09-04T14:45:55.641681Z",
"structure_string": "Ta30\n1.0\n10.247595 0.000000 0.000000\n0.000000 10.247595 0.000000\n0.000000 0.000000 5.346795\nTa\n30\ndirect\n0.500000 0.000000 0.242766 Ta\n0.000000 0.500000 0.757234 Ta\n0.761328 0.932621 0.243334 Ta\n0.067379 0.761328 0.756666 Ta\n0.932621 0.238672 0.756666 Ta\n0.238672 0.067379 0.243334 Ta\n0.261328 0.567379 0.756666 Ta\n0.738672 0.432621 0.756666 Ta\n0.432621 0.261328 0.243334 Ta\n0.567379 0.738672 0.243334 Ta\n0.034779 0.871117 0.257104 Ta\n0.128883 0.034779 0.742896 Ta\n0.871117 0.965221 0.742896 Ta\n0.965221 0.128883 0.257104 Ta\n0.534779 0.628883 0.742896 Ta\n0.465221 0.371117 0.742896 Ta\n0.371117 0.534779 0.257104 Ta\n0.628883 0.465221 0.257104 Ta\n0.604817 0.895183 0.740514 Ta\n0.104817 0.604817 0.259486 Ta\n0.895183 0.395183 0.259486 Ta\n0.395183 0.104817 0.740514 Ta\n0.818988 0.681012 0.002362 Ta\n0.318988 0.818988 0.997638 Ta\n0.681012 0.181012 0.997638 Ta\n0.181012 0.318988 0.002362 Ta\n0.318717 0.818717 0.499279 Ta\n0.181283 0.318717 0.500721 Ta\n0.818717 0.681283 0.500721 Ta\n0.681283 0.181283 0.499279 Ta\n",
"nsites": 30,
"nelements": 1,
"elements": [
"Ta"
],
"chemical_system": "Ta",
"density": 16.05411656414693,
"density_atomic": 0.053429832811609054,
"volume": 561.4840702530086,
"volume_molar": 11.271120351871154,
"formula_full": "Ta30",
"formula_reduced": "Ta",
"formula_anonymous": "A",
"energy": -355.52333963,
"energy_per_atom": -11.850777987666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.52333963,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043754,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.718000Z",
"spacegroup": 113
},
{
"id": "mp-32",
"created_at": "2022-09-04T14:40:25.796908Z",
"structure_string": "Ge2\n1.0\n0.000000 2.881431 2.881431\n2.881431 0.000000 2.881431\n2.881431 2.881431 0.000000\nGe\n2\ndirect\n0.500000 0.500000 0.500000 Ge\n0.750000 0.750000 0.750000 Ge\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Ge"
],
"chemical_system": "Ge",
"density": 5.041970034757574,
"density_atomic": 0.04179990813257869,
"volume": 47.84699510957077,
"volume_molar": 14.407066974643339,
"formula_full": "Ge2",
"formula_reduced": "Ge",
"formula_anonymous": "A",
"energy": -9.24605571,
"energy_per_atom": -4.623027855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.24605571,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002151,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.335000Z",
"spacegroup": 227
},
{
"id": "mp-1244913",
"created_at": "2022-09-04T14:45:59.057073Z",
"structure_string": "C100\n1.0\n10.676986 0.014026 0.303512\n0.019613 10.737367 -0.470846\n0.291581 -0.474653 10.412325\nC\n100\ndirect\n0.702196 0.589171 0.071799 C\n0.767460 0.916671 0.898162 C\n0.520835 0.607691 0.769295 C\n0.019672 0.660022 0.221917 C\n0.020399 0.516714 0.543864 C\n0.113525 0.533171 0.448133 C\n0.782043 0.427325 0.361170 C\n0.115028 0.084909 0.851911 C\n0.354379 0.273765 0.687861 C\n0.132614 0.971385 0.829185 C\n0.406379 0.565725 0.850047 C\n0.019124 0.415868 0.752921 C\n0.363863 0.608332 0.080727 C\n0.459395 0.046887 0.505807 C\n0.761800 0.039833 0.868420 C\n0.720527 0.335708 0.288976 C\n0.144283 0.746557 0.048066 C\n0.231102 0.803948 0.958270 C\n0.090123 0.504040 0.670205 C\n0.109082 0.976179 0.109517 C\n0.228348 0.682134 0.655826 C\n0.776488 0.363297 0.785772 C\n0.704988 0.255703 0.793188 C\n0.407010 0.191962 0.218213 C\n0.023347 0.198019 0.646223 C\n0.941611 0.704037 0.874220 C\n0.896316 0.498837 0.349688 C\n0.192781 0.284141 0.938651 C\n0.756674 0.875431 0.019570 C\n0.550538 0.519124 0.443429 C\n0.450755 0.461534 0.378664 C\n0.525067 0.605205 0.922271 C\n0.284761 0.292367 0.037738 C\n0.063088 0.730336 0.813732 C\n0.574442 0.559883 0.045293 C\n0.968674 0.778148 0.267151 C\n0.737162 0.805727 0.109162 C\n0.751657 0.141844 0.826556 C\n0.472656 0.983724 0.114346 C\n0.962259 0.560402 0.266078 C\n0.789564 0.034574 0.372854 C\n0.654077 0.682368 0.293993 C\n0.466985 0.552495 0.135016 C\n0.755028 0.813055 0.794913 C\n0.579404 0.017218 0.471965 C\n0.401806 0.666516 0.963094 C\n0.275346 0.349313 0.518641 C\n0.913846 0.651910 0.985793 C\n0.635985 0.492516 0.553664 C\n0.199760 0.527896 0.365559 C\n0.108182 0.869395 0.021982 C\n0.939502 0.884087 0.309842 C\n0.368163 0.353917 0.416223 C\n0.018993 0.080499 0.416608 C\n0.109817 0.216517 0.862195 C\n0.396255 0.227580 0.358511 C\n0.273517 0.387862 0.946048 C\n0.820053 0.703694 0.814604 C\n0.901165 0.505001 0.496537 C\n0.251919 0.048946 0.415122 C\n0.283639 0.536313 0.262050 C\n0.137675 0.663713 0.138711 C\n0.703616 0.701294 0.170024 C\n0.265949 0.929588 0.440660 C\n0.323806 0.457774 0.849778 C\n0.274159 0.749123 0.575097 C\n0.011798 0.139049 0.542033 C\n0.576433 0.253511 0.770274 C\n0.546320 0.854739 0.653403 C\n0.770642 0.578463 0.843555 C\n0.607565 0.120605 0.270629 C\n0.500492 0.087578 0.191358 C\n0.659725 0.238556 0.269489 C\n0.029653 0.275797 0.765844 C\n0.540372 0.735210 0.713873 C\n0.644697 0.808339 0.724191 C\n0.123416 0.642078 0.727267 C\n0.288928 0.828643 0.486564 C\n0.134283 0.069764 0.346157 C\n0.131731 0.028124 0.215355 C\n0.251537 0.599181 0.153239 C\n0.801719 0.583104 0.978278 C\n0.413939 0.509333 0.257974 C\n0.314289 0.231490 0.567700 C\n0.763894 0.464518 0.496066 C\n0.425420 0.896895 0.042948 C\n0.617128 0.517543 0.687098 C\n0.604545 0.614347 0.371356 C\n0.130259 0.847649 0.872974 C\n0.521673 0.950100 0.573167 C\n0.666535 0.046951 0.368625 C\n0.223736 0.435823 0.630170 C\n0.912256 0.362978 0.790000 C\n0.358421 0.134665 0.462494 C\n0.717815 0.484191 0.768747 C\n0.365410 0.804249 0.975335 C\n0.343075 0.245537 0.130130 C\n0.295243 0.397716 0.724953 C\n0.467012 0.243549 0.740035 C\n0.910627 0.007101 0.364217 C\n",
"nsites": 100,
"nelements": 1,
"elements": [
"C"
],
"chemical_system": "C",
"density": 1.6754889811328937,
"density_atomic": 0.08400867967477474,
"volume": 1190.3531919217505,
"volume_molar": 7.168474475868077,
"formula_full": "C100",
"formula_reduced": "C",
"formula_anonymous": "A",
"energy": -823.44125448,
"energy_per_atom": -8.2344125448,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -823.44125448,
"band_gap": 0.1060000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.0000505,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.352000Z",
"spacegroup": 1
},
{
"id": "mp-159",
"created_at": "2022-09-04T14:47:11.827059Z",
"structure_string": "Nd1\n1.0\n0.000000 2.607924 2.607924\n2.607924 0.000000 2.607924\n2.607924 2.607924 0.000000\nNd\n1\ndirect\n0.000000 0.000000 0.000000 Nd\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Nd"
],
"chemical_system": "Nd",
"density": 6.751900663186124,
"density_atomic": 0.028189359690863777,
"volume": 35.47437795559797,
"volume_molar": 21.3631697422052,
"formula_full": "Nd1",
"formula_reduced": "Nd",
"formula_anonymous": "A",
"energy": -4.75913303,
"energy_per_atom": -4.75913303,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.75913303,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003862,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.223000Z",
"spacegroup": 225
},
{
"id": "mp-1245108",
"created_at": "2022-09-04T14:46:19.126803Z",
"structure_string": "Fe100\n1.0\n10.405638 0.047555 -0.110238\n0.044125 10.706984 0.183230\n-0.107483 0.189424 10.453722\nFe\n100\ndirect\n0.567781 0.461286 0.603950 Fe\n0.821536 0.247467 0.372452 Fe\n0.852598 0.822227 0.738120 Fe\n0.169268 0.655136 0.960521 Fe\n0.784930 0.192604 0.583042 Fe\n0.701780 0.767452 0.121921 Fe\n0.389336 0.447863 0.737528 Fe\n0.005843 0.480840 0.776838 Fe\n0.970474 0.350322 0.544878 Fe\n0.035037 0.285871 0.961872 Fe\n0.213263 0.422299 0.896792 Fe\n0.146441 0.100203 0.085120 Fe\n0.905459 0.248661 0.767064 Fe\n0.033310 0.071997 0.873410 Fe\n0.127892 0.618850 0.239258 Fe\n0.410993 0.542599 0.946840 Fe\n0.416493 0.171781 0.483713 Fe\n0.088448 0.832294 0.827977 Fe\n0.805615 0.173946 0.959576 Fe\n0.567580 0.990300 0.217917 Fe\n0.596353 0.660055 0.505777 Fe\n0.389127 0.976653 0.617121 Fe\n0.276858 0.500190 0.120583 Fe\n0.500982 0.210051 0.277421 Fe\n0.186191 0.005161 0.475483 Fe\n0.645086 0.033834 0.873418 Fe\n0.387549 0.785466 0.483820 Fe\n0.603507 0.286860 0.477774 Fe\n0.822959 0.042891 0.761049 Fe\n0.907512 0.902240 0.200198 Fe\n0.934780 0.114367 0.148778 Fe\n0.332930 0.357608 0.296611 Fe\n0.042868 0.209335 0.352023 Fe\n0.446553 0.314061 0.908417 Fe\n0.247490 0.815110 0.310962 Fe\n0.737443 0.867605 0.333521 Fe\n0.372380 0.387024 0.506270 Fe\n0.874585 0.323121 0.125569 Fe\n0.687779 0.389853 0.249257 Fe\n0.965943 0.574161 0.469061 Fe\n0.025641 0.812735 0.397888 Fe\n0.245494 0.950157 0.957674 Fe\n0.420546 0.988258 0.385122 Fe\n0.572483 0.872629 0.728206 Fe\n0.006203 0.124577 0.595512 Fe\n0.539216 0.596430 0.147528 Fe\n0.911262 0.667947 0.921723 Fe\n0.913873 0.904358 0.966488 Fe\n0.350036 0.603144 0.322633 Fe\n0.601792 0.455946 0.820371 Fe\n0.322446 0.245040 0.101241 Fe\n0.260865 0.147406 0.303573 Fe\n0.643417 0.243231 0.785679 Fe\n0.833799 0.426036 0.904930 Fe\n0.658683 0.347635 0.020263 Fe\n0.244861 0.630193 0.749796 Fe\n0.929325 0.449523 0.293318 Fe\n0.148794 0.436288 0.386344 Fe\n0.100570 0.988602 0.270445 Fe\n0.772862 0.393886 0.681428 Fe\n0.676656 0.604173 0.938632 Fe\n0.508084 0.784658 0.280209 Fe\n0.712127 0.819149 0.900556 Fe\n0.712321 0.172015 0.189515 Fe\n0.333476 0.735460 0.106445 Fe\n0.022230 0.506259 0.053572 Fe\n0.720359 0.621200 0.312070 Fe\n0.375923 0.590346 0.565148 Fe\n0.526917 0.478913 0.364838 Fe\n0.586679 0.881815 0.503075 Fe\n0.657545 0.080897 0.404023 Fe\n0.017084 0.682020 0.661106 Fe\n0.811117 0.739990 0.515962 Fe\n0.347591 0.822825 0.815258 Fe\n0.581629 0.089170 0.632887 Fe\n0.213431 0.818142 0.619670 Fe\n0.732134 0.984371 0.076596 Fe\n0.507430 0.729220 0.959269 Fe\n0.762209 0.614188 0.707250 Fe\n0.124025 0.268484 0.735300 Fe\n0.330285 0.971784 0.172717 Fe\n0.199718 0.235484 0.520046 Fe\n0.902859 0.028452 0.392534 Fe\n0.480330 0.394615 0.130763 Fe\n0.199724 0.032241 0.723477 Fe\n0.489599 0.920636 0.011505 Fe\n0.779448 0.964555 0.566165 Fe\n0.916461 0.687598 0.214644 Fe\n0.531234 0.147723 0.038824 Fe\n0.178563 0.650727 0.476062 Fe\n0.101594 0.825169 0.106866 Fe\n0.364109 0.232637 0.694368 Fe\n0.759712 0.467768 0.469509 Fe\n0.253753 0.180205 0.901113 Fe\n0.431806 0.059378 0.832784 Fe\n0.172311 0.460568 0.617059 Fe\n0.120773 0.330606 0.175994 Fe\n0.788002 0.535131 0.107742 Fe\n0.506368 0.657324 0.740024 Fe\n0.004164 0.909981 0.602834 Fe\n",
"nsites": 100,
"nelements": 1,
"elements": [
"Fe"
],
"chemical_system": "Fe",
"density": 7.965581247011818,
"density_atomic": 0.08589820310018596,
"volume": 1164.1687065719714,
"volume_molar": 7.010787819363548,
"formula_full": "Fe100",
"formula_reduced": "Fe",
"formula_anonymous": "A",
"energy": -819.05657127,
"energy_per_atom": -8.1905657127,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -819.05657127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 205.3566831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.320000Z",
"spacegroup": 1
}
]
}