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{
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"results": [
{
"id": "mp-1072181",
"created_at": "2022-09-04T14:41:10.610448Z",
"structure_string": "Fe2 Sb4\n1.0\n-3.252930 3.252930 2.849073\n3.252930 -3.252930 2.849073\n3.252930 3.252930 -2.849073\nFe Sb\n2 4\ndirect\n0.250000 0.250000 0.000000 Fe\n0.750000 0.750000 0.000000 Fe\n0.164392 0.664392 0.828783 Sb\n0.835608 0.335608 0.171217 Sb\n0.335608 0.164392 0.500000 Sb\n0.664392 0.835608 0.500000 Sb\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Fe-Sb",
"density": 8.24455297765753,
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"volume": 120.59047446716721,
"volume_molar": 12.103546859274449,
"formula_full": "Fe2 Sb4",
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"formula_anonymous": "AB2",
"energy": -33.24336528,
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"spacegroup": 140
},
{
"id": "mp-530480",
"created_at": "2022-09-04T14:41:10.611389Z",
"structure_string": "Li19 Fe20 As20\n1.0\n-8.375641 0.000000 0.000000\n-0.067896 -8.465740 0.000000\n3.368770 1.701371 12.460212\nLi Fe As\n19 20 20\ndirect\n0.417874 0.081295 0.668419 Li\n0.782633 0.015435 0.829836 Li\n0.819476 0.283757 0.667980 Li\n0.615715 0.183955 0.168577 Li\n0.180697 0.215289 0.829758 Li\n0.983849 0.115554 0.332283 Li\n0.017968 0.382577 0.168124 Li\n0.214818 0.483418 0.668295 Li\n0.383126 0.316155 0.331850 Li\n0.582827 0.416449 0.832201 Li\n0.617236 0.686852 0.668341 Li\n0.416690 0.584367 0.167606 Li\n0.781764 0.516704 0.332043 Li\n0.982923 0.616730 0.829832 Li\n0.818678 0.783632 0.169239 Li\n0.381649 0.816292 0.830160 Li\n0.182760 0.715891 0.332326 Li\n0.217399 0.983908 0.168062 Li\n0.582617 0.917146 0.331883 Li\n0.345274 0.048038 0.998804 Fe\n0.750671 0.249375 0.999700 Fe\n0.549275 0.151429 0.500926 Fe\n0.049855 0.147749 0.999248 Fe\n0.849325 0.050070 0.500509 Fe\n0.150071 0.449917 0.000457 Fe\n0.949353 0.349923 0.498760 Fe\n0.448114 0.349202 0.999661 Fe\n0.254241 0.251930 0.501075 Fe\n0.549268 0.650324 0.999674 Fe\n0.350901 0.548693 0.500575 Fe\n0.646178 0.448812 0.500933 Fe\n0.851584 0.550738 0.999800 Fe\n0.954509 0.852288 0.999327 Fe\n0.747728 0.749942 0.500436 Fe\n0.248332 0.751558 0.999189 Fe\n0.051731 0.649736 0.500706 Fe\n0.153289 0.950130 0.500746 Fe\n0.449864 0.850167 0.499286 Fe\n0.650850 0.950275 0.001266 Fe\n0.502402 0.125132 0.883894 As\n0.302927 0.029783 0.383077 As\n0.901820 0.326551 0.883447 As\n0.704669 0.228283 0.385033 As\n0.895135 0.071934 0.115897 As\n0.096581 0.172553 0.615626 As\n0.102556 0.424675 0.384461 As\n0.304615 0.526990 0.883610 As\n0.297098 0.270119 0.116182 As\n0.497070 0.373603 0.617633 As\n0.704556 0.728120 0.883718 As\n0.503306 0.623910 0.382964 As\n0.895682 0.573871 0.615765 As\n0.696990 0.473385 0.117064 As\n0.103912 0.926835 0.882256 As\n0.903900 0.826772 0.384243 As\n0.293716 0.773187 0.616812 As\n0.095995 0.675760 0.116659 As\n0.700696 0.973661 0.616622 As\n0.496338 0.874714 0.114844 As\n",
"nsites": 59,
"nelements": 3,
"elements": [
"Li",
"Fe",
"As"
],
"chemical_system": "As-Fe-Li",
"density": 5.163363521961083,
"density_atomic": 0.06677956713800398,
"volume": 883.5037801019728,
"volume_molar": 9.017939196213844,
"formula_full": "Li19 Fe20 As20",
"formula_reduced": "Li19(FeAs)20",
"formula_anonymous": "A19B20C20",
"energy": -323.87189758,
"energy_per_atom": -5.4893541962711865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -323.87189758,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 12.666466,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.758000Z",
"spacegroup": 1
},
{
"id": "mp-1212527",
"created_at": "2022-09-04T14:41:10.618183Z",
"structure_string": "K2 Ce2 Te8\n1.0\n-6.072558 -6.072558 0.000000\n-6.072558 6.072558 0.000000\n0.000000 0.000000 -10.540092\nK Ce Te\n2 2 8\ndirect\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.000000 Ce\n0.000000 0.500000 0.000000 Ce\n0.000000 0.256933 0.784779 Te\n0.000000 0.743067 0.784779 Te\n0.256933 0.000000 0.784779 Te\n0.743067 0.000000 0.215221 Te\n0.000000 0.743067 0.215221 Te\n0.743067 0.000000 0.784779 Te\n0.256933 0.000000 0.215221 Te\n0.000000 0.256933 0.215221 Te\n",
"nsites": 12,
"nelements": 3,
"elements": [
"K",
"Ce",
"Te"
],
"chemical_system": "Ce-K-Te",
"density": 2.9462365390761955,
"density_atomic": 0.015437021381404277,
"volume": 777.3520359604751,
"volume_molar": 39.01102817188802,
"formula_full": "K2 Ce2 Te8",
"formula_reduced": "KCeTe4",
"formula_anonymous": "ABC4",
"energy": -46.49067016,
"energy_per_atom": -3.8742225133333332,
"energy_above_hull": null,
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"energy_uncorrected": -43.11467016,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.9998721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.253000Z",
"spacegroup": 123
},
{
"id": "mp-42036",
"created_at": "2022-09-04T14:41:10.642792Z",
"structure_string": "Nd6 Al7 Si5 N3 O25\n1.0\n8.018540 0.000000 0.000000\n3.929576 6.994592 0.000000\n0.101816 0.114971 9.927671\nNd Al Si N O\n6 7 5 3 25\ndirect\n0.594371 0.405597 0.999852 Nd\n0.588871 0.411583 0.501816 Nd\n0.415503 0.985569 0.990499 Nd\n0.415163 0.998892 0.499211 Nd\n0.000905 0.587795 0.992206 Nd\n0.009406 0.589450 0.505913 Nd\n0.247268 0.753263 0.249373 Al\n0.998420 0.006793 0.003998 Al\n0.992297 0.001440 0.500051 Al\n0.764145 0.000822 0.746722 Al\n0.767263 0.034423 0.230325 Al\n0.997145 0.235925 0.753315 Al\n0.988672 0.246495 0.256894 Al\n0.331514 0.335817 0.730767 Si\n0.329936 0.329399 0.228942 Si\n0.672401 0.673034 0.269582 Si\n0.662663 0.669004 0.768222 Si\n0.261317 0.739650 0.749119 Si\n0.304975 0.538568 0.658166 N\n0.459153 0.702168 0.840789 N\n0.848023 0.202933 0.136426 N\n0.092152 0.785900 0.865961 O\n0.094735 0.779970 0.383664 O\n0.316304 0.527099 0.164801 O\n0.784369 0.133718 0.877386 O\n0.769847 0.131411 0.392228 O\n0.331841 0.328899 0.896253 O\n0.336473 0.325566 0.393186 O\n0.528466 0.151294 0.667244 O\n0.519777 0.154443 0.157527 O\n0.161960 0.298478 0.663796 O\n0.143669 0.322916 0.167064 O\n0.898010 0.871855 0.608320 O\n0.915913 0.852400 0.109493 O\n0.707829 0.832713 0.836510 O\n0.684641 0.855413 0.330126 O\n0.123531 0.107508 0.895759 O\n0.130067 0.094428 0.391383 O\n0.213888 0.909942 0.631284 O\n0.228324 0.903195 0.115259 O\n0.668502 0.670813 0.602666 O\n0.677360 0.658423 0.105603 O\n0.472275 0.690467 0.336410 O\n0.843835 0.469418 0.831940 O\n0.842210 0.476903 0.344227 O\n0.864611 0.218209 0.619726 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Nd",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-Nd-O-Si",
"density": 4.881213557107224,
"density_atomic": 0.08261383225802271,
"volume": 556.807482993054,
"volume_molar": 7.289506606098864,
"formula_full": "Nd6 Al7 Si5 N3 O25",
"formula_reduced": "Nd6Al7Si5N3O25",
"formula_anonymous": "A3B5C6D7E25",
"energy": -382.30579369,
"energy_per_atom": -8.310995515,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -364.04779369,
"band_gap": 3.3797999999999995,
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"updated_at": "2021-11-28T01:35:10.784000Z",
"spacegroup": 1
},
{
"id": "mp-1445065",
"created_at": "2022-09-04T14:41:11.230392Z",
"structure_string": "Ca2 Mn4 O8\n1.0\n1.492097 7.487437 0.000000\n-1.492097 7.487437 0.000000\n0.000000 4.843578 8.046893\nCa Mn O\n2 4 8\ndirect\n0.662801 0.662801 0.838059 Ca\n0.353163 0.353163 0.179356 Ca\n0.404772 0.404772 0.814583 Mn\n0.852919 0.852919 0.497586 Mn\n0.150603 0.150603 0.517632 Mn\n0.597841 0.597841 0.211449 Mn\n0.112835 0.112835 0.329715 O\n0.571678 0.571678 0.669588 O\n0.431320 0.431320 0.345484 O\n0.867846 0.867846 0.720324 O\n0.898251 0.898251 0.967374 O\n0.253513 0.253513 0.628344 O\n0.117798 0.117798 0.050322 O\n0.750003 0.750003 0.380361 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 3.951903706365738,
"density_atomic": 0.07786451361308341,
"volume": 179.7994920968415,
"volume_molar": 7.734127499883479,
"formula_full": "Ca2 Mn4 O8",
"formula_reduced": "CaMn2O4",
"formula_anonymous": "AB2C4",
"energy": -112.43550418,
"energy_per_atom": -8.03110744142857,
"energy_above_hull": null,
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"energy_uncorrected": -100.26750418,
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"updated_at": "2021-11-28T01:35:16.126000Z",
"spacegroup": 8
},
{
"id": "mp-556246",
"created_at": "2022-09-04T14:41:10.598486Z",
"structure_string": "La6 Si4 S16 Cl2\n1.0\n3.914500 7.912016 0.000000\n-3.914500 7.912016 0.000000\n0.000000 1.349638 11.009385\nLa Si S Cl\n6 4 16 2\ndirect\n0.072732 0.311377 0.814673 La\n0.688623 0.927268 0.685327 La\n0.311377 0.072732 0.314673 La\n0.617569 0.382431 0.250000 La\n0.927268 0.688623 0.185327 La\n0.382431 0.617569 0.750000 La\n0.371028 0.308411 0.030011 Si\n0.628972 0.691589 0.969989 Si\n0.691589 0.628972 0.469989 Si\n0.308411 0.371028 0.530011 Si\n0.720231 0.411008 0.948858 S\n0.441159 0.261735 0.841490 S\n0.893805 0.400037 0.357968 S\n0.400037 0.893805 0.857968 S\n0.738265 0.558841 0.658510 S\n0.279769 0.588992 0.051142 S\n0.857739 0.709477 0.915407 S\n0.261735 0.441159 0.341490 S\n0.588992 0.279769 0.551142 S\n0.290523 0.142261 0.584593 S\n0.142261 0.290523 0.084593 S\n0.411008 0.720231 0.448858 S\n0.709477 0.857739 0.415407 S\n0.599963 0.106195 0.142032 S\n0.106195 0.599963 0.642032 S\n0.558841 0.738265 0.158510 S\n0.004328 0.995672 0.750000 Cl\n0.995672 0.004328 0.250000 Cl\n",
"nsites": 28,
"nelements": 4,
"elements": [
"La",
"Si",
"S",
"Cl"
],
"chemical_system": "Cl-La-S-Si",
"density": 3.7248154998514718,
"density_atomic": 0.04105835279674362,
"volume": 681.9562425850827,
"volume_molar": 14.667273160743123,
"formula_full": "La6 Si4 S16 Cl2",
"formula_reduced": "La3Si2S8Cl",
"formula_anonymous": "AB2C3D8",
"energy": -175.4319404,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:22.759000Z",
"spacegroup": 15
},
{
"id": "mp-1110695",
"created_at": "2022-09-04T14:41:10.604744Z",
"structure_string": "Rb3 As1 Cl6\n1.0\n0.000000 5.601789 5.601789\n5.601789 0.000000 5.601789\n5.601789 5.601789 0.000000\nRb As Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 As\n0.776033 0.223967 0.223967 Cl\n0.223967 0.223967 0.776033 Cl\n0.223967 0.776033 0.776033 Cl\n0.223967 0.776033 0.223967 Cl\n0.776033 0.223967 0.776033 Cl\n0.776033 0.776033 0.223967 Cl\n",
"nsites": 10,
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"elements": [
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"As",
"Cl"
],
"chemical_system": "As-Cl-Rb",
"density": 2.5696388476618015,
"density_atomic": 0.028443940733234876,
"volume": 351.5687257889571,
"volume_molar": 21.17196353514942,
"formula_full": "Rb3 As1 Cl6",
"formula_reduced": "Rb3AsCl6",
"formula_anonymous": "AB3C6",
"energy": -36.55544531,
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"energy_above_hull": null,
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"band_gap": 3.4887,
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"updated_at": "2021-11-28T01:35:18.963000Z",
"spacegroup": 225
},
{
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