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=-decomposes_to&page=28",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=26",
"results": [
{
"id": "mp-1196275",
"created_at": "2022-09-04T14:44:55.031768Z",
"structure_string": "Ba8 Fe8 O8 F40\n1.0\n7.414852 0.000000 0.000000\n0.000000 10.449648 0.000000\n0.000000 0.000000 13.538858\nBa Fe O F\n8 8 8 40\ndirect\n0.434462 0.872914 0.879673 Ba\n0.065538 0.627086 0.379673 Ba\n0.065538 0.372914 0.120327 Ba\n0.434462 0.127086 0.620327 Ba\n0.565538 0.127086 0.120327 Ba\n0.934462 0.372914 0.620327 Ba\n0.934462 0.627086 0.879673 Ba\n0.565538 0.872914 0.379673 Ba\n0.260624 0.759362 0.128765 Fe\n0.239376 0.740638 0.628765 Fe\n0.239376 0.259362 0.871235 Fe\n0.260624 0.240638 0.371235 Fe\n0.739376 0.240638 0.871235 Fe\n0.760624 0.259362 0.371235 Fe\n0.760624 0.740638 0.128765 Fe\n0.739376 0.759362 0.628765 Fe\n0.038584 0.908335 0.893402 O\n0.461416 0.591665 0.393402 O\n0.461416 0.408335 0.106598 O\n0.038584 0.091665 0.606598 O\n0.961416 0.091665 0.106598 O\n0.538584 0.408335 0.606598 O\n0.538584 0.591665 0.893402 O\n0.961416 0.908335 0.393402 O\n0.327258 0.900674 0.684629 F\n0.172742 0.599326 0.184629 F\n0.172742 0.400674 0.315371 F\n0.327258 0.099326 0.815371 F\n0.672742 0.099326 0.315371 F\n0.827258 0.400674 0.815371 F\n0.827258 0.599326 0.684629 F\n0.672742 0.900674 0.184629 F\n0.722314 0.793956 0.991247 F\n0.777686 0.706044 0.491247 F\n0.777686 0.293956 0.008753 F\n0.722314 0.206044 0.508753 F\n0.277686 0.206044 0.008753 F\n0.222314 0.293956 0.508753 F\n0.222314 0.706044 0.991247 F\n0.277686 0.793956 0.491247 F\n0.208802 0.688518 0.767577 F\n0.291198 0.811482 0.267577 F\n0.291198 0.188518 0.232423 F\n0.208802 0.311482 0.732423 F\n0.791198 0.311482 0.232423 F\n0.708802 0.188518 0.732423 F\n0.708802 0.811482 0.767577 F\n0.791198 0.688518 0.267577 F\n0.352324 0.920071 0.073712 F\n0.147676 0.579929 0.573712 F\n0.147676 0.420071 0.926288 F\n0.352324 0.079929 0.426288 F\n0.647676 0.079929 0.926288 F\n0.852324 0.420071 0.426288 F\n0.852324 0.579929 0.073712 F\n0.647676 0.920071 0.573712 F\n0.493693 0.679789 0.628250 F\n0.006307 0.820211 0.128250 F\n0.006307 0.179789 0.371750 F\n0.493693 0.320211 0.871750 F\n0.506307 0.320211 0.371750 F\n0.993693 0.179789 0.871750 F\n0.993693 0.820211 0.628250 F\n0.506307 0.679789 0.128250 F\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Fe",
"O",
"F"
],
"chemical_system": "Ba-F-Fe-O",
"density": 3.8517658640625387,
"density_atomic": 0.06100898397580762,
"volume": 1049.0258291365487,
"volume_molar": 9.87090813115001,
"formula_full": "Ba8 Fe8 O8 F40",
"formula_reduced": "BaFeOF5",
"formula_anonymous": "ABCD5",
"energy": -367.0013867,
"energy_per_atom": -5.7343966671875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.9773867,
"band_gap": 0.8303,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0000029,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.775000Z",
"spacegroup": 60
},
{
"id": "mp-1071127",
"created_at": "2022-09-04T14:44:55.081802Z",
"structure_string": "Ca2 Ge1 Pd3\n1.0\n4.469266 -2.830687 0.000000\n4.469266 2.830687 0.000000\n2.676401 0.000000 4.563332\nCa Ge Pd\n2 1 3\ndirect\n0.870807 0.870807 0.870807 Ca\n0.129193 0.129193 0.129193 Ca\n0.500000 0.500000 0.500000 Ge\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ca",
"Ge",
"Pd"
],
"chemical_system": "Ca-Ge-Pd",
"density": 6.788948330148964,
"density_atomic": 0.05196502423947919,
"volume": 115.46227655642355,
"volume_molar": 11.588834698213844,
"formula_full": "Ca2 Ge1 Pd3",
"formula_reduced": "Ca2GePd3",
"formula_anonymous": "AB2C3",
"energy": -28.92245687,
"energy_per_atom": -4.8204094783333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.92245687,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.36e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.859000Z",
"spacegroup": 166
},
{
"id": "mp-1174444",
"created_at": "2022-09-04T14:44:55.098564Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n3.021883 0.000000 0.000000\n0.131619 8.037537 0.000000\n0.621719 2.124893 10.451107\nLi Mn Co O\n8 2 4 14\ndirect\n0.787393 0.645025 0.428755 Li\n0.500000 0.500000 0.000000 Li\n0.212607 0.354975 0.571245 Li\n0.358837 0.927363 0.284836 Li\n0.071005 0.790363 0.860989 Li\n0.928995 0.209637 0.139011 Li\n0.641163 0.072637 0.715164 Li\n0.500000 0.000000 0.000000 Li\n0.641286 0.570131 0.714683 Mn\n0.358714 0.429869 0.285317 Mn\n0.063950 0.273001 0.864471 Co\n0.782906 0.141375 0.429447 Co\n0.217094 0.858625 0.570553 Co\n0.936050 0.726999 0.135529 Co\n0.233915 0.618026 0.574413 O\n0.946063 0.482509 0.147730 O\n0.662984 0.326804 0.722347 O\n0.804316 0.902511 0.437502 O\n0.514505 0.747416 0.010069 O\n0.378352 0.183773 0.291829 O\n0.078622 0.059321 0.854384 O\n0.337016 0.673196 0.277653 O\n0.053937 0.517491 0.852270 O\n0.766085 0.381974 0.425587 O\n0.921378 0.940679 0.145616 O\n0.621648 0.816227 0.708171 O\n0.485495 0.252584 0.989931 O\n0.195684 0.097489 0.562498 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.089361000994087,
"density_atomic": 0.11030497652724695,
"volume": 253.84167497722632,
"volume_molar": 5.459536776667952,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -181.98267525,
"energy_per_atom": -6.4993812589285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.47667525,
"band_gap": 0.1138000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9994762,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.036000Z",
"spacegroup": 2
},
{
"id": "mp-19257",
"created_at": "2022-09-04T14:44:55.139588Z",
"structure_string": "Sm1 Cr1 O3\n1.0\n3.877573 0.000000 0.000000\n0.000000 3.877573 0.000000\n0.000000 0.000000 3.877573\nSm Cr O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sm",
"Cr",
"O"
],
"chemical_system": "Cr-O-Sm",
"density": 7.130569291617402,
"density_atomic": 0.08576104342504418,
"volume": 58.30152946273373,
"volume_molar": 7.022000338957394,
"formula_full": "Sm1 Cr1 O3",
"formula_reduced": "SmCrO3",
"formula_anonymous": "ABC3",
"energy": -44.08445378,
"energy_per_atom": -8.816890756,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.02445378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.700000Z",
"spacegroup": 221
},
{
"id": "mp-776391",
"created_at": "2022-09-04T14:44:54.885979Z",
"structure_string": "Li4 Fe3 Co3 Cu2 O16\n1.0\n2.890118 5.030863 0.000000\n-2.890118 5.030863 0.000000\n0.000000 0.083737 9.549747\nLi Fe Co Cu O\n4 3 3 2 16\ndirect\n0.658654 0.658654 0.100971 Li\n0.004599 0.004599 0.003066 Li\n0.006985 0.006985 0.505062 Li\n0.323670 0.323670 0.603783 Li\n0.826814 0.826814 0.786299 Fe\n0.165057 0.655154 0.286641 Fe\n0.655154 0.165057 0.286641 Fe\n0.337862 0.822484 0.787858 Co\n0.822484 0.337862 0.787858 Co\n0.166229 0.166229 0.287886 Co\n0.665529 0.665529 0.513046 Cu\n0.334242 0.334242 0.010628 Cu\n0.327431 0.839422 0.393909 O\n0.513490 0.513490 0.675113 O\n0.657516 0.657516 0.892907 O\n0.001264 0.001264 0.691093 O\n0.002750 0.002750 0.190296 O\n0.839422 0.327431 0.393909 O\n0.503514 0.952599 0.664681 O\n0.952599 0.503514 0.664681 O\n0.157793 0.157793 0.887172 O\n0.835348 0.835348 0.402175 O\n0.035699 0.462425 0.162385 O\n0.462425 0.035699 0.162385 O\n0.325150 0.325150 0.397787 O\n0.173026 0.670800 0.897113 O\n0.474893 0.474893 0.159604 O\n0.670800 0.173026 0.897113 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-Fe-Li-O",
"density": 4.515649408380371,
"density_atomic": 0.10082729219477081,
"volume": 277.7025881634473,
"volume_molar": 5.972728840487819,
"formula_full": "Li4 Fe3 Co3 Cu2 O16",
"formula_reduced": "Li4Fe3Co3(CuO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -181.96215045,
"energy_per_atom": -6.4986482303571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.28815045,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.9910673,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.830000Z",
"spacegroup": 8
},
{
"id": "mp-1247536",
"created_at": "2022-09-04T14:44:55.259285Z",
"structure_string": "Mg4 Ir4 N8\n1.0\n5.638809 0.000000 0.000000\n0.000000 6.592937 0.000000\n0.000000 0.000000 5.536127\nMg Ir N\n4 4 8\ndirect\n0.591680 0.372362 0.998646 Mg\n0.408320 0.627638 0.498646 Mg\n0.908320 0.872362 0.498646 Mg\n0.091680 0.127638 0.998646 Mg\n0.579078 0.845015 0.024659 Ir\n0.420922 0.154985 0.524659 Ir\n0.920922 0.345015 0.524659 Ir\n0.079078 0.654985 0.024659 Ir\n0.605222 0.374529 0.379362 N\n0.394778 0.625471 0.879362 N\n0.894778 0.874529 0.879362 N\n0.105222 0.125471 0.379362 N\n0.565341 0.899689 0.367333 N\n0.434659 0.100311 0.867333 N\n0.934659 0.399689 0.867333 N\n0.065341 0.600311 0.367333 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Ir",
"N"
],
"chemical_system": "Ir-Mg-N",
"density": 7.891843652666608,
"density_atomic": 0.07774055347192227,
"volume": 205.81278734758115,
"volume_molar": 7.746459847594254,
"formula_full": "Mg4 Ir4 N8",
"formula_reduced": "MgIrN2",
"formula_anonymous": "ABC2",
"energy": -109.39691294,
"energy_per_atom": -6.83730705875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.50891294,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054347,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.647000Z",
"spacegroup": 33
},
{
"id": "mp-1195643",
"created_at": "2022-09-04T14:44:55.428697Z",
"structure_string": "V2 H24 C12 N2 O8\n1.0\n7.551468 0.000000 -0.285596\n0.000000 7.887625 0.000000\n0.027503 0.000000 8.495140\nV H C N O\n2 24 12 2 8\ndirect\n0.297607 0.805693 0.746540 V\n0.702393 0.305693 0.253460 V\n0.738161 0.600108 0.831969 H\n0.261839 0.100108 0.168031 H\n0.659889 0.591728 0.631619 H\n0.340111 0.091728 0.368381 H\n0.537651 0.338693 0.751186 H\n0.462349 0.838693 0.248814 H\n0.490230 0.449762 0.926731 H\n0.509770 0.949762 0.073269 H\n0.160099 0.587497 0.368639 H\n0.839901 0.087497 0.631361 H\n0.014192 0.565683 0.526680 H\n0.985808 0.065683 0.473320 H\n0.405245 0.464112 0.512338 H\n0.594755 0.964112 0.487662 H\n0.224603 0.330648 0.558442 H\n0.775397 0.830648 0.441558 H\n0.027342 0.560838 0.032111 H\n0.972658 0.060838 0.967889 H\n0.261387 0.560129 0.066569 H\n0.738613 0.060129 0.933431 H\n0.198828 0.319011 0.890358 H\n0.801172 0.819011 0.109642 H\n0.047512 0.441598 0.773174 H\n0.952488 0.941598 0.226826 H\n0.618130 0.604383 0.754381 C\n0.381870 0.104383 0.245619 C\n0.492745 0.461245 0.798075 C\n0.507255 0.961245 0.201925 C\n0.152951 0.591303 0.497970 C\n0.847049 0.091303 0.502030 C\n0.278623 0.459974 0.571833 C\n0.721377 0.959974 0.428167 C\n0.155245 0.576799 0.975224 C\n0.844755 0.076799 0.024776 C\n0.172173 0.447124 0.843401 C\n0.827827 0.947124 0.156599 C\n0.312498 0.503421 0.738862 N\n0.687502 0.003421 0.261138 N\n0.535951 0.765415 0.772629 O\n0.464049 0.265415 0.227371 O\n0.200043 0.757474 0.550878 O\n0.799957 0.257474 0.449122 O\n0.164836 0.745026 0.913970 O\n0.835164 0.245026 0.086030 O\n0.289175 0.013705 0.751045 O\n0.710825 0.513705 0.248955 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"V",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-V",
"density": 1.3985305220142785,
"density_atomic": 0.09485055646077033,
"volume": 506.0592345586558,
"volume_molar": 6.349083215437671,
"formula_full": "V2 H24 C12 N2 O8",
"formula_reduced": "VH12C6NO4",
"formula_anonymous": "ABC4D6E12",
"energy": -293.9671316,
"energy_per_atom": -6.124315241666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.3491316,
"band_gap": 3.0515,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009801,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.184000Z",
"spacegroup": 4
},
{
"id": "mp-4788",
"created_at": "2022-09-04T14:44:55.816509Z",
"structure_string": "K2 Os4 O12\n1.0\n0.000000 5.110733 5.110733\n5.110733 0.000000 5.110733\n5.110733 5.110733 0.000000\nK Os O\n2 4 12\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.250000 0.250000 K\n0.125000 0.625000 0.625000 Os\n0.625000 0.625000 0.625000 Os\n0.625000 0.125000 0.625000 Os\n0.625000 0.625000 0.125000 Os\n0.559332 0.940668 0.559332 O\n0.309332 0.690668 0.309332 O\n0.559332 0.559332 0.940668 O\n0.940668 0.559332 0.559332 O\n0.559332 0.940668 0.940668 O\n0.940668 0.940668 0.559332 O\n0.940668 0.559332 0.940668 O\n0.690668 0.309332 0.309332 O\n0.309332 0.690668 0.690668 O\n0.690668 0.309332 0.690668 O\n0.309332 0.309332 0.690668 O\n0.690668 0.690668 0.309332 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"K",
"Os",
"O"
],
"chemical_system": "K-O-Os",
"density": 6.413192407858289,
"density_atomic": 0.06742064939566904,
"volume": 266.98051948986836,
"volume_molar": 8.932190380810615,
"formula_full": "K2 Os4 O12",
"formula_reduced": "K(OsO3)2",
"formula_anonymous": "AB2C6",
"energy": -136.16055076,
"energy_per_atom": -7.564475042222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.91655076,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001393,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.213000Z",
"spacegroup": 227
},
{
"id": "mp-1078142",
"created_at": "2022-09-04T14:44:56.283107Z",
"structure_string": "Dy1 In5 Co1\n1.0\n4.567090 0.000000 0.000000\n0.000000 4.567090 0.000000\n0.000000 0.000000 7.473557\nDy In Co\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.694591 In\n0.000000 0.500000 0.694591 In\n0.500000 0.000000 0.305409 In\n0.000000 0.500000 0.305409 In\n0.000000 0.000000 0.500000 Co\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Dy",
"In",
"Co"
],
"chemical_system": "Co-Dy-In",
"density": 8.474136458908397,
"density_atomic": 0.044904674105499885,
"volume": 155.88577669117626,
"volume_molar": 13.410944138802723,
"formula_full": "Dy1 In5 Co1",
"formula_reduced": "DyIn5Co",
"formula_anonymous": "ABC5",
"energy": -27.09082434,
"energy_per_atom": -3.870117762857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.09082434,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0127826,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.063000Z",
"spacegroup": 123
},
{
"id": "mp-1110876",
"created_at": "2022-09-04T14:44:56.288650Z",
"structure_string": "K3 Tm1 Cl6\n1.0\n0.000000 5.570695 5.570695\n5.570695 0.000000 5.570695\n5.570695 5.570695 0.000000\nK Tm Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Tm\n0.767194 0.232806 0.232806 Cl\n0.232806 0.232806 0.767194 Cl\n0.232806 0.767194 0.767194 Cl\n0.232806 0.767194 0.232806 Cl\n0.767194 0.232806 0.767194 Cl\n0.767194 0.767194 0.232806 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Tm",
"Cl"
],
"chemical_system": "Cl-K-Tm",
"density": 2.3963236272629778,
"density_atomic": 0.028922901657609495,
"volume": 345.74677597636685,
"volume_molar": 20.82135752245868,
"formula_full": "K3 Tm1 Cl6",
"formula_reduced": "K3TmCl6",
"formula_anonymous": "AB3C6",
"energy": -43.2161803,
"energy_per_atom": -4.32161803,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.5321803,
"band_gap": 4.6853,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001719,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.492000Z",
"spacegroup": 225
},
{
"id": "mp-36234",
"created_at": "2022-09-04T14:44:56.294029Z",
"structure_string": "Na2 Tl2 O4\n1.0\n-2.443968 2.443968 4.740782\n2.443968 -2.443968 4.740782\n2.443968 2.443968 -4.740782\nNa Tl O\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Tl\n0.750000 0.250000 0.500000 Tl\n0.978832 0.478832 0.500000 O\n0.771168 0.771168 0.000000 O\n0.521168 0.021168 0.500000 O\n0.228832 0.228832 0.000000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"Tl",
"O"
],
"chemical_system": "Na-O-Tl",
"density": 7.605030466395836,
"density_atomic": 0.07062996321950428,
"volume": 113.26637641219699,
"volume_molar": 8.526325776617426,
"formula_full": "Na2 Tl2 O4",
"formula_reduced": "NaTlO2",
"formula_anonymous": "ABC2",
"energy": -38.43053249,
"energy_per_atom": -4.80381656125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.68253249,
"band_gap": 0.7075,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.088000Z",
"spacegroup": 141
},
{
"id": "mp-559609",
"created_at": "2022-09-04T14:44:52.642928Z",
"structure_string": "Fe16 B8 O32\n1.0\n6.212508 0.000000 0.000000\n0.000000 9.557240 0.000000\n0.000000 0.000000 9.293036\nFe B O\n16 8 32\ndirect\n0.755349 0.056202 0.718340 Fe\n0.752963 0.688193 0.719290 Fe\n0.000000 0.809915 0.492282 Fe\n0.755349 0.943798 0.218340 Fe\n0.244651 0.056202 0.718340 Fe\n0.247037 0.688193 0.719290 Fe\n0.000000 0.190085 0.992282 Fe\n0.752963 0.311807 0.219290 Fe\n0.247037 0.311807 0.219290 Fe\n0.000000 0.562244 0.003075 Fe\n0.500000 0.443538 0.503578 Fe\n0.500000 0.556462 0.003578 Fe\n0.500000 0.179489 0.000083 Fe\n0.244651 0.943798 0.218340 Fe\n0.000000 0.437756 0.503075 Fe\n0.500000 0.820511 0.500083 Fe\n0.000000 0.124567 0.448826 B\n0.500000 0.873253 0.945522 B\n0.244261 0.373599 0.777536 B\n0.500000 0.126747 0.445522 B\n0.755739 0.626401 0.277536 B\n0.244261 0.626401 0.277536 B\n0.000000 0.875433 0.948826 B\n0.755739 0.373599 0.777536 B\n0.000000 0.250393 0.372299 O\n0.749940 0.377219 0.630095 O\n0.227705 0.124339 0.112570 O\n0.749940 0.622781 0.130095 O\n0.227705 0.875661 0.612570 O\n0.247079 0.500562 0.353123 O\n0.000000 0.367413 0.085647 O\n0.500000 0.630080 0.597555 O\n0.763043 0.244109 0.848295 O\n0.500000 0.116704 0.592802 O\n0.500000 0.996111 0.863253 O\n0.772295 0.124339 0.112570 O\n0.000000 0.128687 0.595101 O\n0.000000 0.632587 0.585647 O\n0.000000 0.005257 0.877567 O\n0.752921 0.499438 0.853123 O\n0.236957 0.755891 0.348295 O\n0.250060 0.377219 0.630095 O\n0.247079 0.499438 0.853123 O\n0.772295 0.875661 0.612570 O\n0.500000 0.256379 0.377073 O\n0.500000 0.003889 0.363253 O\n0.752921 0.500562 0.353123 O\n0.763043 0.755891 0.348295 O\n0.500000 0.369920 0.097555 O\n0.236957 0.244109 0.848295 O\n0.250060 0.622781 0.130095 O\n0.000000 0.994743 0.377567 O\n0.000000 0.871313 0.095101 O\n0.500000 0.743621 0.877073 O\n0.000000 0.749607 0.872299 O\n0.500000 0.883296 0.092802 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-O",
"density": 4.490116278117541,
"density_atomic": 0.10149179986045438,
"volume": 551.7687150784291,
"volume_molar": 5.933622980654704,
"formula_full": "Fe16 B8 O32",
"formula_reduced": "Fe2BO4",
"formula_anonymous": "AB2C4",
"energy": -459.79524032,
"energy_per_atom": -8.210629291428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -401.71524032,
"band_gap": 0.0246999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 71.9836898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.016000Z",
"spacegroup": 26
}
]
}