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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=56",
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"results": [
{
"id": "mp-1521050",
"created_at": "2022-09-04T14:41:04.341230Z",
"structure_string": "Sr1 Eu1 Hf1 Fe1 O6\n1.0\n-0.000000 -4.018222 -4.018222\n4.018222 0.000000 -4.018222\n4.018222 -4.018222 -0.000000\nSr Eu Hf Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Fe\n0.754224 0.245776 0.245776 O\n0.245776 0.754224 0.754224 O\n0.754224 0.245776 0.754224 O\n0.245776 0.754224 0.245776 O\n0.754224 0.754224 0.245776 O\n0.245776 0.245776 0.754224 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Eu",
"Hf",
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"O"
],
"chemical_system": "Eu-Fe-Hf-O-Sr",
"density": 7.293361042049145,
"density_atomic": 0.07706695910287494,
"volume": 129.75729309172854,
"volume_molar": 7.814166836349648,
"formula_full": "Sr1 Eu1 Hf1 Fe1 O6",
"formula_reduced": "SrEuHfFeO6",
"formula_anonymous": "ABCDE6",
"energy": -90.37941414,
"energy_per_atom": -9.037941413999999,
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"energy_uncorrected": -84.00141414000001,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:09.057000Z",
"spacegroup": 216
},
{
"id": "mp-1221040",
"created_at": "2022-09-04T14:41:04.344029Z",
"structure_string": "Na1 Fe3 O4\n1.0\n-1.560840 -2.703454 0.000000\n1.560840 -2.703454 0.000000\n0.000000 -1.802302 10.298257\nNa Fe O\n1 3 4\ndirect\n0.123046 0.123046 0.630863 Na\n0.376854 0.376854 0.869439 Fe\n0.625751 0.625751 0.122746 Fe\n0.877055 0.877055 0.368834 Fe\n0.251323 0.251323 0.246031 O\n0.741197 0.741197 0.776409 O\n0.992846 0.992846 0.021463 O\n0.511929 0.511929 0.464214 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 4.86299656435626,
"density_atomic": 0.09204896188547783,
"volume": 86.9102685802492,
"volume_molar": 6.542323385995826,
"formula_full": "Na1 Fe3 O4",
"formula_reduced": "NaFe3O4",
"formula_anonymous": "AB3C4",
"energy": -58.40500976,
"energy_per_atom": -7.30062622,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.88900976,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 13.0002905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.878000Z",
"spacegroup": 160
},
{
"id": "mp-771076",
"created_at": "2022-09-04T14:41:04.345284Z",
"structure_string": "Li4 Ti6 V2 O16\n1.0\n2.974008 -5.151133 0.000000\n2.974008 5.151133 0.000000\n0.000000 0.000000 9.812110\nLi Ti V O\n4 6 2 16\ndirect\n0.333333 0.666667 0.892233 Li\n0.000000 0.000000 0.998766 Li\n0.000000 0.000000 0.498766 Li\n0.666667 0.333333 0.392233 Li\n0.168156 0.831844 0.215265 Ti\n0.168156 0.336312 0.215265 Ti\n0.663688 0.831844 0.215265 Ti\n0.336312 0.168156 0.715265 Ti\n0.831844 0.663688 0.715265 Ti\n0.831844 0.168156 0.715265 Ti\n0.333333 0.666667 0.485593 V\n0.666667 0.333333 0.985593 V\n0.157978 0.842022 0.607242 O\n0.035102 0.517551 0.329310 O\n0.333333 0.666667 0.106079 O\n0.000000 0.000000 0.315238 O\n0.000000 0.000000 0.815238 O\n0.157978 0.315956 0.607242 O\n0.482449 0.964898 0.329310 O\n0.482449 0.517551 0.329310 O\n0.315956 0.157978 0.107242 O\n0.684044 0.842022 0.607242 O\n0.517551 0.482449 0.829310 O\n0.517551 0.035102 0.829310 O\n0.666667 0.333333 0.606079 O\n0.842022 0.684044 0.107242 O\n0.964898 0.482449 0.829310 O\n0.842022 0.157978 0.107242 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.7164065141655165,
"density_atomic": 0.09313667546932586,
"volume": 300.6334492712452,
"volume_molar": 6.465917673841992,
"formula_full": "Li4 Ti6 V2 O16",
"formula_reduced": "Li2Ti3VO8",
"formula_anonymous": "AB2C3D8",
"energy": -238.4315773,
"energy_per_atom": -8.515413474999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.0395773,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9994486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.807000Z",
"spacegroup": 186
},
{
"id": "mp-1222822",
"created_at": "2022-09-04T14:41:05.506078Z",
"structure_string": "Li2 Al2 P2 O9 F1\n1.0\n5.111984 0.000000 0.000000\n-0.835349 5.144668 0.000000\n-2.167328 -2.369266 6.280409\nLi Al P O F\n2 2 2 9 1\ndirect\n0.728827 0.372447 0.803134 Li\n0.267790 0.624558 0.196738 Li\n0.000611 0.001827 0.997528 Al\n0.995521 0.996637 0.500274 Al\n0.677892 0.353295 0.240959 P\n0.320867 0.647610 0.758756 P\n0.127808 0.678403 0.894252 O\n0.878240 0.326643 0.111569 O\n0.698743 0.664875 0.347688 O\n0.294498 0.332843 0.655108 O\n0.361372 0.237028 0.087291 O\n0.639422 0.763058 0.910637 O\n0.252289 0.789442 0.593951 O\n0.747619 0.203945 0.399845 O\n0.906035 0.064683 0.742159 O\n0.102466 0.942706 0.260111 F\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Li",
"Al",
"P",
"O",
"F"
],
"chemical_system": "Al-F-Li-O-P",
"density": 2.9435000682787718,
"density_atomic": 0.09686908906984587,
"volume": 165.17136842758438,
"volume_molar": 6.216782688704582,
"formula_full": "Li2 Al2 P2 O9 F1",
"formula_reduced": "Li2Al2P2O9F",
"formula_anonymous": "AB2C2D2E9",
"energy": -115.40214503,
"energy_per_atom": -7.212634064375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.75714503,
"band_gap": 0.3527,
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"is_magnetic": true,
"total_magnetization": 0.9998481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.658000Z",
"spacegroup": 1
},
{
"id": "mp-1219538",
"created_at": "2022-09-04T14:41:06.341546Z",
"structure_string": "Sb10 O28\n1.0\n16.889519 0.000000 0.000000\n0.000000 5.610861 0.000000\n0.000000 1.622750 5.387058\nSb O\n10 28\ndirect\n0.639488 0.229650 0.232640 Sb\n0.360512 0.770350 0.767360 Sb\n0.860512 0.229650 0.232640 Sb\n0.139488 0.770350 0.767360 Sb\n0.420974 0.386158 0.386254 Sb\n0.579026 0.613842 0.613746 Sb\n0.079026 0.386158 0.386254 Sb\n0.920974 0.613842 0.613746 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.385455 0.985675 0.987810 O\n0.614545 0.014325 0.012190 O\n0.114545 0.985675 0.987810 O\n0.885455 0.014325 0.012190 O\n0.250000 0.823909 0.823573 O\n0.750000 0.176091 0.176427 O\n0.652523 0.446851 0.445901 O\n0.347477 0.553149 0.554099 O\n0.847477 0.446851 0.445901 O\n0.152523 0.553149 0.554099 O\n0.500207 0.310864 0.689517 O\n0.999793 0.310864 0.689517 O\n0.499793 0.689136 0.310483 O\n0.000207 0.689136 0.310483 O\n0.489629 0.772700 0.774864 O\n0.510371 0.227300 0.225136 O\n0.010371 0.772700 0.774864 O\n0.989629 0.227300 0.225136 O\n0.365500 0.470365 0.066079 O\n0.633483 0.932956 0.529069 O\n0.134500 0.470365 0.066079 O\n0.866517 0.932956 0.529069 O\n0.634500 0.529635 0.933921 O\n0.366517 0.067044 0.470931 O\n0.865500 0.529635 0.933921 O\n0.133483 0.067044 0.470931 O\n0.250000 0.178140 0.083296 O\n0.750000 0.821860 0.916704 O\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Sb",
"O"
],
"chemical_system": "O-Sb",
"density": 5.4177253698392835,
"density_atomic": 0.07443636450727088,
"volume": 510.50316940570343,
"volume_molar": 8.09032090680861,
"formula_full": "Sb10 O28",
"formula_reduced": "Sb5O14",
"formula_anonymous": "A5B14",
"energy": -236.647729,
"energy_per_atom": -6.2275718157894735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -217.411729,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:15.962000Z",
"spacegroup": 11
},
{
"id": "mp-561539",
"created_at": "2022-09-04T14:41:04.271134Z",
"structure_string": "K8 Mn8 S12 O48\n1.0\n10.224376 0.000000 0.000000\n0.000000 10.236062 0.000000\n0.000000 0.000000 10.279346\nK Mn S O\n8 8 12 48\ndirect\n0.690543 0.171992 0.312961 K\n0.809457 0.828008 0.812961 K\n0.441081 0.962566 0.557097 K\n0.941081 0.537434 0.442903 K\n0.190543 0.328008 0.687039 K\n0.058919 0.037434 0.057097 K\n0.309457 0.671992 0.187039 K\n0.558919 0.462566 0.942903 K\n0.662624 0.813616 0.154290 Mn\n0.337376 0.313616 0.345710 Mn\n0.580853 0.608517 0.594530 Mn\n0.837376 0.186384 0.654290 Mn\n0.419147 0.108517 0.905470 Mn\n0.162624 0.686384 0.845710 Mn\n0.919147 0.391483 0.094530 Mn\n0.080853 0.891483 0.405470 Mn\n0.630824 0.502957 0.287295 S\n0.261719 0.616625 0.513324 S\n0.973393 0.711555 0.128057 S\n0.869176 0.497043 0.787295 S\n0.026607 0.211555 0.371943 S\n0.738281 0.116625 0.986676 S\n0.761719 0.883375 0.486676 S\n0.526607 0.288445 0.628057 S\n0.473393 0.788445 0.871943 S\n0.369176 0.002957 0.212705 S\n0.130824 0.997043 0.712705 S\n0.238281 0.383375 0.013324 S\n0.331881 0.301838 0.936642 O\n0.998506 0.073952 0.332084 O\n0.069682 0.754203 0.027754 O\n0.976506 0.593637 0.801454 O\n0.162059 0.221189 0.424282 O\n0.753299 0.018964 0.539856 O\n0.176350 0.951274 0.582361 O\n0.337941 0.778811 0.924282 O\n0.222402 0.612711 0.652531 O\n0.430318 0.245797 0.527754 O\n0.987146 0.799115 0.241595 O\n0.512854 0.200885 0.741595 O\n0.668119 0.801838 0.563358 O\n0.569682 0.745797 0.972246 O\n0.582580 0.616271 0.209518 O\n0.246701 0.518964 0.960144 O\n0.722402 0.887289 0.347469 O\n0.103888 0.329796 0.995546 O\n0.168119 0.698162 0.436642 O\n0.001494 0.573952 0.167916 O\n0.501494 0.926048 0.832084 O\n0.242311 0.062273 0.779254 O\n0.777598 0.112711 0.847469 O\n0.023494 0.093637 0.698546 O\n0.417420 0.116271 0.290482 O\n0.082580 0.883729 0.790482 O\n0.523494 0.406363 0.301454 O\n0.823650 0.451274 0.917639 O\n0.396112 0.670204 0.495546 O\n0.277598 0.387289 0.152531 O\n0.930318 0.254203 0.472246 O\n0.896112 0.829796 0.504454 O\n0.498506 0.426048 0.667916 O\n0.746701 0.981036 0.039856 O\n0.676350 0.548726 0.417639 O\n0.012854 0.299115 0.258405 O\n0.323650 0.048726 0.082361 O\n0.257689 0.937727 0.279254 O\n0.757689 0.562273 0.720746 O\n0.603888 0.170204 0.004454 O\n0.831881 0.198162 0.063358 O\n0.253299 0.481036 0.460144 O\n0.487146 0.700885 0.758405 O\n0.917420 0.383729 0.709518 O\n0.837941 0.721189 0.075718 O\n0.476506 0.906363 0.198546 O\n0.742311 0.437727 0.220746 O\n0.662059 0.278811 0.575718 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"K",
"Mn",
"S",
"O"
],
"chemical_system": "K-Mn-O-S",
"density": 2.9404814142879094,
"density_atomic": 0.07064450521969148,
"volume": 1075.8090776296601,
"volume_molar": 8.5245706531205,
"formula_full": "K8 Mn8 S12 O48",
"formula_reduced": "K2Mn2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -515.45314619,
"energy_per_atom": -6.782278239342105,
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"energy_uncorrected": -469.13314619,
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"updated_at": "2021-11-28T01:35:12.261000Z",
"spacegroup": 19
},
{
"id": "mp-1195797",
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{
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{
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{
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}