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=122",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=120",
"results": [
{
"id": "mp-1099324",
"created_at": "2022-09-04T14:44:40.139535Z",
"structure_string": "Na1 Ce1 Mg6\n1.0\n3.365228 -5.852515 0.000000\n3.365228 5.852515 0.000000\n0.000000 0.000000 5.280393\nNa Ce Mg\n1 1 6\ndirect\n0.337096 0.662904 0.500000 Na\n0.163628 0.836372 0.000000 Ce\n0.169340 0.332002 0.000000 Mg\n0.667998 0.830660 0.000000 Mg\n0.664304 0.335696 0.000000 Mg\n0.333961 0.169443 0.500000 Mg\n0.830557 0.666039 0.500000 Mg\n0.833116 0.166884 0.500000 Mg\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg-Na",
"density": 2.4664028906993662,
"density_atomic": 0.03846242969769814,
"volume": 207.99518030653107,
"volume_molar": 15.657203165093874,
"formula_full": "Na1 Ce1 Mg6",
"formula_reduced": "NaCeMg6",
"formula_anonymous": "ABC6",
"energy": -15.7688982,
"energy_per_atom": -1.971112275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.7688982,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.114388,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.918000Z",
"spacegroup": 38
},
{
"id": "mp-863374",
"created_at": "2022-09-04T14:44:40.183347Z",
"structure_string": "Bi4 Te4 O16\n1.0\n2.827821 6.477797 0.000000\n-2.827821 6.477797 0.000000\n0.000000 4.469309 9.448195\nBi Te O\n4 4 16\ndirect\n0.770422 0.681016 0.154449 Bi\n0.959421 0.041028 0.742513 Bi\n0.041028 0.959421 0.242513 Bi\n0.681016 0.770422 0.654449 Bi\n0.350768 0.193186 0.384437 Te\n0.508399 0.494058 0.503286 Te\n0.193186 0.350768 0.884437 Te\n0.494058 0.508399 0.003286 Te\n0.144425 0.656165 0.119008 O\n0.282050 0.085730 0.591511 O\n0.354456 0.793707 0.841793 O\n0.728145 0.478698 0.582255 O\n0.361547 0.843547 0.382708 O\n0.085730 0.282050 0.091511 O\n0.490477 0.294584 0.919029 O\n0.793707 0.354456 0.341793 O\n0.207035 0.640815 0.656933 O\n0.478698 0.728145 0.082255 O\n0.919721 0.711440 0.903680 O\n0.656165 0.144425 0.619008 O\n0.294584 0.490477 0.419029 O\n0.640815 0.207035 0.156933 O\n0.711440 0.919721 0.403680 O\n0.843547 0.361547 0.882708 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Bi",
"Te",
"O"
],
"chemical_system": "Bi-O-Te",
"density": 7.686667398765808,
"density_atomic": 0.06933510037995244,
"volume": 346.1450242154602,
"volume_molar": 8.685558579996291,
"formula_full": "Bi4 Te4 O16",
"formula_reduced": "BiTeO4",
"formula_anonymous": "ABC4",
"energy": -146.03262715,
"energy_per_atom": -6.0846927979166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.04062715,
"band_gap": 2.2615000000000007,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063768,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.790000Z",
"spacegroup": 9
},
{
"id": "mp-766455",
"created_at": "2022-09-04T14:44:40.196464Z",
"structure_string": "Li4 Mn8 P8 O32\n1.0\n5.149745 0.000000 0.000000\n0.000000 10.196449 0.000000\n0.000000 0.000000 14.198441\nLi Mn P O\n4 8 8 32\ndirect\n0.552391 0.222305 0.250065 Li\n0.552391 0.277695 0.750065 Li\n0.447609 0.722305 0.250065 Li\n0.447609 0.777695 0.750065 Li\n0.058506 0.033308 0.247110 Mn\n0.555419 0.222110 0.998673 Mn\n0.555419 0.277890 0.498673 Mn\n0.058506 0.466692 0.747110 Mn\n0.941494 0.533308 0.247110 Mn\n0.444581 0.722110 0.998673 Mn\n0.444581 0.777890 0.498673 Mn\n0.941494 0.966692 0.747110 Mn\n0.433417 0.029782 0.623681 P\n0.052669 0.213954 0.872096 P\n0.052669 0.286046 0.372096 P\n0.433417 0.470218 0.123681 P\n0.566583 0.529782 0.623681 P\n0.947331 0.713954 0.872096 P\n0.947331 0.786046 0.372096 P\n0.566583 0.970218 0.123681 P\n0.137031 0.005955 0.631414 O\n0.464187 0.033857 0.032834 O\n0.440127 0.035345 0.212677 O\n0.997016 0.065309 0.863128 O\n0.495082 0.179141 0.624437 O\n0.926466 0.235324 0.463058 O\n0.934774 0.217611 0.283092 O\n0.350485 0.242276 0.872869 O\n0.350485 0.257724 0.372869 O\n0.934774 0.282389 0.783092 O\n0.926466 0.264676 0.963058 O\n0.495082 0.320859 0.124437 O\n0.997016 0.434691 0.363128 O\n0.440127 0.464655 0.712677 O\n0.464187 0.466143 0.532834 O\n0.137031 0.494045 0.131414 O\n0.862969 0.505955 0.631414 O\n0.535813 0.533857 0.032834 O\n0.559873 0.535345 0.212677 O\n0.002984 0.565309 0.863128 O\n0.504918 0.679141 0.624437 O\n0.073534 0.735324 0.463058 O\n0.065226 0.717611 0.283092 O\n0.649515 0.742276 0.872869 O\n0.649515 0.757724 0.372869 O\n0.065226 0.782389 0.783092 O\n0.073534 0.764676 0.963058 O\n0.504918 0.820859 0.124437 O\n0.002984 0.934691 0.363128 O\n0.559873 0.964655 0.712677 O\n0.535813 0.966143 0.532834 O\n0.862969 0.994045 0.131414 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.732953343019499,
"density_atomic": 0.06974739737657645,
"volume": 745.5475323221648,
"volume_molar": 8.634215736374474,
"formula_full": "Li4 Mn8 P8 O32",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -411.13069035,
"energy_per_atom": -7.906359429807693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.80269035,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.336000Z",
"spacegroup": 29
},
{
"id": "mp-660503",
"created_at": "2022-09-04T14:44:40.252882Z",
"structure_string": "Ag4 S2 O8\n1.0\n0.000000 5.717141 6.244763\n2.850083 0.000000 6.244763\n2.850083 5.717141 0.000000\nAg S O\n4 2 8\ndirect\n0.822546 0.426174 0.833987 Ag\n0.428005 0.817531 0.419326 Ag\n0.177272 0.576862 0.179880 Ag\n0.575859 0.181528 0.574834 Ag\n0.126329 0.124255 0.131846 S\n0.870467 0.872328 0.875830 S\n0.276572 0.113752 0.825642 O\n0.291636 0.822896 0.111618 O\n0.836183 0.282937 0.260982 O\n0.126336 0.257189 0.278210 O\n0.740637 0.874746 0.160384 O\n0.707788 0.180544 0.883021 O\n0.888724 0.726818 0.709261 O\n0.166917 0.724240 0.741054 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ag",
"S",
"O"
],
"chemical_system": "Ag-O-S",
"density": 5.088285177881255,
"density_atomic": 0.06879322481845142,
"volume": 203.5084128843598,
"volume_molar": 8.753973630241518,
"formula_full": "Ag4 S2 O8",
"formula_reduced": "Ag2SO4",
"formula_anonymous": "AB2C4",
"energy": -76.39451088,
"energy_per_atom": -5.456750777142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.89851088,
"band_gap": 1.321,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002554,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.459000Z",
"spacegroup": 1
},
{
"id": "mp-8635",
"created_at": "2022-09-04T14:44:40.433193Z",
"structure_string": "Zr1\n1.0\n0.000000 2.268399 2.268399\n2.268399 0.000000 2.268399\n2.268399 2.268399 0.000000\nZr\n1\ndirect\n0.000000 0.000000 0.000000 Zr\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Zr"
],
"chemical_system": "Zr",
"density": 6.4888819257318415,
"density_atomic": 0.04283627153521132,
"volume": 23.344702145190254,
"volume_molar": 14.058508231860968,
"formula_full": "Zr1",
"formula_reduced": "Zr",
"formula_anonymous": "A",
"energy": -8.50843689,
"energy_per_atom": -8.50843689,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.50843689,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025517,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.957000Z",
"spacegroup": 225
},
{
"id": "mp-29812",
"created_at": "2022-09-04T14:44:40.445399Z",
"structure_string": "Ba8 Co4 Cl24\n1.0\n8.189768 0.000000 0.000000\n0.000000 9.233401 0.000000\n0.000000 9.202001 12.919385\nBa Co Cl\n8 4 24\ndirect\n0.390495 0.066405 0.794985 Ba\n0.890495 0.933595 0.705015 Ba\n0.609505 0.933595 0.205015 Ba\n0.109505 0.066405 0.294985 Ba\n0.279887 0.473184 0.904486 Ba\n0.779887 0.526816 0.595514 Ba\n0.720113 0.526816 0.095514 Ba\n0.220113 0.473184 0.404486 Ba\n0.857089 0.200495 0.932252 Co\n0.357089 0.799505 0.567748 Co\n0.142911 0.799505 0.067748 Co\n0.642911 0.200495 0.432252 Co\n0.579206 0.213047 0.961280 Cl\n0.079206 0.786953 0.538720 Cl\n0.420794 0.786953 0.038720 Cl\n0.920794 0.213047 0.461280 Cl\n0.419517 0.495846 0.703052 Cl\n0.919517 0.504154 0.796948 Cl\n0.580483 0.504154 0.296948 Cl\n0.080483 0.495846 0.203052 Cl\n0.928359 0.250190 0.069926 Cl\n0.428359 0.749810 0.430074 Cl\n0.071641 0.749810 0.930074 Cl\n0.571641 0.250190 0.569926 Cl\n0.354328 0.127697 0.427292 Cl\n0.854328 0.872303 0.072708 Cl\n0.645672 0.872303 0.572708 Cl\n0.145672 0.127697 0.927292 Cl\n0.100982 0.286113 0.633582 Cl\n0.600982 0.713887 0.866418 Cl\n0.899018 0.713887 0.366418 Cl\n0.399018 0.286113 0.133582 Cl\n0.233311 0.859078 0.197206 Cl\n0.733311 0.140922 0.302794 Cl\n0.766689 0.140922 0.802794 Cl\n0.266689 0.859078 0.697206 Cl\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Co",
"Cl"
],
"chemical_system": "Ba-Cl-Co",
"density": 3.7142341813400557,
"density_atomic": 0.03684914062921672,
"volume": 976.9562976309015,
"volume_molar": 16.34268983528262,
"formula_full": "Ba8 Co4 Cl24",
"formula_reduced": "Ba2CoCl6",
"formula_anonymous": "AB2C6",
"energy": -169.85833552,
"energy_per_atom": -4.718287097777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.12233552,
"band_gap": 0.2459999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.1063726,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.533000Z",
"spacegroup": 14
},
{
"id": "mp-1217126",
"created_at": "2022-09-04T14:44:40.137614Z",
"structure_string": "Ti4 Fe2 P3\n1.0\n3.196110 -5.325104 0.000000\n3.196110 5.325104 0.000000\n0.000000 0.000000 3.465624\nTi Fe P\n4 2 3\ndirect\n0.409063 0.409063 0.500000 Ti\n0.577934 0.993055 0.500000 Ti\n0.993055 0.577934 0.500000 Ti\n0.758264 0.758264 0.000000 Ti\n0.249928 0.003279 0.000000 Fe\n0.003279 0.249928 0.000000 Fe\n0.321292 0.663726 0.000000 P\n0.663726 0.321292 0.000000 P\n0.023359 0.023359 0.500000 P\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"P"
],
"chemical_system": "Fe-P-Ti",
"density": 5.575322293282768,
"density_atomic": 0.07629239687052451,
"volume": 117.9671942313447,
"volume_molar": 7.89350054137131,
"formula_full": "Ti4 Fe2 P3",
"formula_reduced": "Ti4Fe2P3",
"formula_anonymous": "A2B3C4",
"energy": -73.95974487,
"energy_per_atom": -8.21774943,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.95974487,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1464429,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.731000Z",
"spacegroup": 38
},
{
"id": "mp-1100338",
"created_at": "2022-09-04T14:44:40.182061Z",
"structure_string": "Ca4 Sn2 S8\n1.0\n-3.765564 -6.521349 0.000000\n-3.765564 6.521349 0.000000\n0.000000 0.000000 -7.864566\nCa Sn S\n4 2 8\ndirect\n0.333260 0.666740 0.530928 Ca\n0.666740 0.333260 0.030928 Ca\n0.000003 0.999997 0.034520 Ca\n0.999997 0.000003 0.534520 Ca\n0.333364 0.666636 0.141040 Sn\n0.666636 0.333364 0.641040 Sn\n0.333310 0.666690 0.853775 S\n0.666690 0.333310 0.353775 S\n0.165822 0.834178 0.279921 S\n0.668379 0.834196 0.279909 S\n0.165804 0.331621 0.279909 S\n0.834178 0.165822 0.779921 S\n0.331621 0.165804 0.779909 S\n0.834196 0.668379 0.779909 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 2.8126903502695546,
"density_atomic": 0.03624564249441917,
"volume": 386.25332692490184,
"volume_molar": 16.614799312571833,
"formula_full": "Ca4 Sn2 S8",
"formula_reduced": "Ca2SnS4",
"formula_anonymous": "AB2C4",
"energy": -67.20089336,
"energy_per_atom": -4.800063811428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.17689336,
"band_gap": 1.0507999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.678000Z",
"spacegroup": 186
},
{
"id": "mp-1028386",
"created_at": "2022-09-04T14:44:40.189323Z",
"structure_string": "Hf1 Mg14 Co1\n1.0\n6.295180 0.000000 -0.000000\n-3.147590 5.451785 -0.000000\n-0.000000 0.000000 10.017632\nHf Mg Co\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Hf\n0.162433 0.831216 0.125000 Mg\n0.175788 0.837894 0.625000 Mg\n0.668784 0.337567 0.125000 Mg\n0.662106 0.324212 0.625000 Mg\n0.668784 0.831216 0.125000 Mg\n0.662106 0.837894 0.625000 Mg\n0.326157 0.173843 0.363433 Mg\n0.326157 0.173843 0.886567 Mg\n0.326157 0.652315 0.363433 Mg\n0.326157 0.652315 0.886567 Mg\n0.847685 0.173843 0.363433 Mg\n0.847685 0.173843 0.886567 Mg\n0.833333 0.666667 0.382138 Mg\n0.833333 0.666667 0.867862 Mg\n0.166667 0.333333 0.125000 Co\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Hf",
"Mg",
"Co"
],
"chemical_system": "Co-Hf-Mg",
"density": 2.790194013311368,
"density_atomic": 0.04653803436733122,
"volume": 343.8048086369476,
"volume_molar": 12.940255947353515,
"formula_full": "Hf1 Mg14 Co1",
"formula_reduced": "HfMg14Co",
"formula_anonymous": "ABC14",
"energy": -37.62966977,
"energy_per_atom": -2.351854360625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.62966977,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3247933,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.225000Z",
"spacegroup": 187
},
{
"id": "mp-1025427",
"created_at": "2022-09-04T14:44:40.213527Z",
"structure_string": "Ta4 Ga2 C2\n1.0\n1.564570 -2.709915 0.000000\n1.564570 2.709915 0.000000\n0.000000 0.000000 13.625341\nTa Ga C\n4 2 2\ndirect\n0.333333 0.666667 0.590093 Ta\n0.666667 0.333333 0.409907 Ta\n0.666667 0.333333 0.090093 Ta\n0.333333 0.666667 0.909907 Ta\n0.333333 0.666667 0.250000 Ga\n0.666667 0.333333 0.750000 Ga\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ta",
"Ga",
"C"
],
"chemical_system": "C-Ga-Ta",
"density": 12.751798115402922,
"density_atomic": 0.0692407787531488,
"volume": 115.53885071860478,
"volume_molar": 8.697390278450815,
"formula_full": "Ta4 Ga2 C2",
"formula_reduced": "Ta2GaC",
"formula_anonymous": "ABC2",
"energy": -76.07513605,
"energy_per_atom": -9.50939200625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.07513605,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040017,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.402000Z",
"spacegroup": 194
},
{
"id": "mp-1096062",
"created_at": "2022-09-04T14:44:40.268029Z",
"structure_string": "La1 Zn2 Cd1\n1.0\n-5.863676 6.840634 9.660962\n5.863676 -6.840634 9.660962\n5.863676 6.840634 -9.660962\nLa Zn Cd\n1 2 1\ndirect\n0.000000 0.500000 0.500000 La\n0.000000 0.243123 0.243123 Zn\n0.000000 0.756877 0.756877 Zn\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Zn",
"Cd"
],
"chemical_system": "Cd-La-Zn",
"density": 0.4093724639934486,
"density_atomic": 0.002580556108731603,
"volume": 1550.0534890388735,
"volume_molar": 233.36600741303033,
"formula_full": "La1 Zn2 Cd1",
"formula_reduced": "LaZn2Cd",
"formula_anonymous": "ABC2",
"energy": -2.78933608,
"energy_per_atom": -0.69733402,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.78933608,
"band_gap": 0.0579,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0033618,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.584000Z",
"spacegroup": 71
},
{
"id": "mp-831073",
"created_at": "2022-09-04T14:44:26.730229Z",
"structure_string": "Li4 Fe4 P4 H8 O20\n1.0\n5.086117 0.000000 0.000000\n0.000000 8.215057 0.000000\n0.000000 0.000000 11.021358\nLi Fe P H O\n4 4 4 8 20\ndirect\n0.260032 0.677291 0.184758 Li\n0.760032 0.177291 0.315242 Li\n0.260032 0.822709 0.684758 Li\n0.760032 0.322709 0.815242 Li\n0.754321 0.868867 0.120146 Fe\n0.254321 0.368867 0.379854 Fe\n0.754321 0.631133 0.620146 Fe\n0.254321 0.131133 0.879854 Fe\n0.257087 0.079109 0.173181 P\n0.757087 0.579109 0.326819 P\n0.257087 0.420891 0.673181 P\n0.757087 0.920891 0.826819 P\n0.590773 0.454062 0.016678 H\n0.823611 0.329690 0.043454 H\n0.323611 0.829690 0.456546 H\n0.090773 0.954062 0.483322 H\n0.590773 0.045938 0.516678 H\n0.823611 0.170310 0.543454 H\n0.323611 0.670310 0.956546 H\n0.090773 0.545938 0.983322 H\n0.257891 0.589473 0.014605 O\n0.189523 0.172555 0.055099 O\n0.140631 0.903531 0.167455 O\n0.559855 0.064115 0.191795 O\n0.636709 0.672695 0.217575 O\n0.136709 0.172695 0.282425 O\n0.059855 0.564115 0.308205 O\n0.640631 0.403531 0.332545 O\n0.689523 0.672555 0.444901 O\n0.757891 0.089473 0.485395 O\n0.257891 0.910527 0.514605 O\n0.189523 0.327445 0.555099 O\n0.140631 0.596469 0.667455 O\n0.559855 0.435885 0.691795 O\n0.636709 0.827305 0.717575 O\n0.136709 0.327305 0.782425 O\n0.059855 0.935885 0.808205 O\n0.640631 0.096469 0.832545 O\n0.689523 0.827445 0.944901 O\n0.757891 0.410527 0.985395 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P",
"density": 2.535294021500622,
"density_atomic": 0.08686162588794379,
"volume": 460.5025474839968,
"volume_molar": 6.933027903218032,
"formula_full": "Li4 Fe4 P4 H8 O20",
"formula_reduced": "LiFePH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -272.96744893,
"energy_per_atom": -6.82418622325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.20344893,
"band_gap": 3.3735,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0000154,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.145000Z",
"spacegroup": 33
}
]
}