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{
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"results": [
{
"id": "mp-760283",
"created_at": "2022-09-04T14:47:20.097711Z",
"structure_string": "Li12 Cr4 B8 O24\n1.0\n8.705546 0.000000 0.000000\n0.000000 5.262968 0.000000\n0.000000 4.796698 9.644114\nLi Cr B O\n12 4 8 24\ndirect\n0.957514 0.522852 0.852507 Li\n0.652155 0.440572 0.876414 Li\n0.152155 0.559428 0.623586 Li\n0.969237 0.923087 0.386554 Li\n0.457514 0.477148 0.647493 Li\n0.469237 0.076913 0.113446 Li\n0.530763 0.923087 0.886554 Li\n0.542486 0.522852 0.352507 Li\n0.030763 0.076913 0.613446 Li\n0.847845 0.440572 0.376414 Li\n0.347845 0.559428 0.123586 Li\n0.042486 0.477148 0.147493 Li\n0.290138 0.013831 0.375670 Cr\n0.209862 0.013831 0.875670 Cr\n0.790138 0.986169 0.124330 Cr\n0.709862 0.986169 0.624330 Cr\n0.304857 0.451397 0.882095 B\n0.643016 0.970431 0.365356 B\n0.804857 0.548603 0.617905 B\n0.143016 0.029569 0.134644 B\n0.856984 0.970431 0.865356 B\n0.195143 0.451397 0.382095 B\n0.356984 0.029569 0.634644 B\n0.695143 0.548603 0.117905 B\n0.325070 0.833645 0.584754 O\n0.910649 0.758260 0.607278 O\n0.655951 0.326765 0.090456 O\n0.659081 0.592221 0.656599 O\n0.262290 0.166994 0.167558 O\n0.159081 0.407779 0.843401 O\n0.996669 0.108220 0.152749 O\n0.496669 0.891780 0.347251 O\n0.410649 0.241740 0.892722 O\n0.762290 0.833006 0.332442 O\n0.825070 0.166355 0.915246 O\n0.155951 0.673235 0.409544 O\n0.844049 0.326765 0.590456 O\n0.174930 0.833645 0.084754 O\n0.237710 0.166994 0.667558 O\n0.589351 0.758260 0.107278 O\n0.503331 0.108220 0.652749 O\n0.003331 0.891780 0.847251 O\n0.840919 0.592221 0.156599 O\n0.737710 0.833006 0.832442 O\n0.340919 0.407779 0.343401 O\n0.344049 0.673235 0.909544 O\n0.089351 0.241740 0.392722 O\n0.674930 0.166355 0.415246 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Cr",
"B",
"O"
],
"chemical_system": "B-Cr-Li-O",
"density": 2.8626778712168357,
"density_atomic": 0.10863059490045304,
"volume": 441.8644677771144,
"volume_molar": 5.543687545408889,
"formula_full": "Li12 Cr4 B8 O24",
"formula_reduced": "Li3Cr(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -358.49824853,
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"energy_uncorrected": -334.01424853,
"band_gap": 2.8884,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.578000Z",
"spacegroup": 14
},
{
"id": "mp-772117",
"created_at": "2022-09-04T14:47:27.456383Z",
"structure_string": "Na8 Co4 C4 S4 O28\n1.0\n0.150369 6.750946 5.267944\n0.150971 -6.754157 5.269108\n9.066822 -0.000477 0.030235\nNa Co C S O\n8 4 4 4 28\ndirect\n0.366894 0.864754 0.213836 Na\n0.866872 0.364206 0.212727 Na\n0.614907 0.618171 0.213158 Na\n0.114690 0.117600 0.213679 Na\n0.632575 0.134278 0.785242 Na\n0.131904 0.635898 0.787594 Na\n0.386002 0.382651 0.787709 Na\n0.884628 0.883155 0.785403 Na\n0.262498 0.512344 0.355085 Co\n0.738826 0.486287 0.644392 Co\n0.762723 0.011628 0.355503 Co\n0.237461 0.988121 0.644799 Co\n0.737726 0.988089 0.083460 C\n0.237854 0.488019 0.083217 C\n0.261901 0.011991 0.916774 C\n0.761714 0.511939 0.916541 C\n0.484955 0.235683 0.421423 S\n0.985498 0.734770 0.420971 S\n0.515091 0.764792 0.579068 S\n0.015052 0.264917 0.578671 S\n0.276518 0.026488 0.054546 O\n0.776416 0.527136 0.054261 O\n0.723112 0.973441 0.945745 O\n0.223175 0.473413 0.945425 O\n0.850015 0.098488 0.144425 O\n0.349443 0.599159 0.144021 O\n0.149851 0.901340 0.855822 O\n0.652618 0.398259 0.855996 O\n0.640479 0.892671 0.180480 O\n0.141313 0.391857 0.180141 O\n0.358884 0.107793 0.819894 O\n0.855955 0.610115 0.819376 O\n0.456295 0.706484 0.430694 O\n0.956337 0.205944 0.430526 O\n0.543271 0.294384 0.569834 O\n0.044179 0.793790 0.569131 O\n0.341988 0.093337 0.441811 O\n0.843680 0.591415 0.441662 O\n0.658185 0.907254 0.558612 O\n0.157341 0.407749 0.558153 O\n0.436418 0.365364 0.335959 O\n0.935705 0.864021 0.335929 O\n0.614818 0.186441 0.336967 O\n0.115487 0.686606 0.335744 O\n0.385604 0.814261 0.664081 O\n0.885013 0.313125 0.663910 O\n0.563836 0.634901 0.663738 O\n0.064293 0.135479 0.663867 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Co",
"C",
"S",
"O"
],
"chemical_system": "C-Co-Na-O-S",
"density": 2.6873403532130973,
"density_atomic": 0.07441158415701535,
"volume": 645.0608536799263,
"volume_molar": 8.093015124221417,
"formula_full": "Na8 Co4 C4 S4 O28",
"formula_reduced": "Na2CoCSO7",
"formula_anonymous": "ABCD2E7",
"energy": -324.69777506,
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"is_magnetic": true,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.772000Z",
"spacegroup": 11
},
{
"id": "mp-1080860",
"created_at": "2022-09-04T14:47:23.062059Z",
"structure_string": "Ce16 Se32\n1.0\n-11.897071 11.897071 7.625605\n11.897071 -11.897071 7.625605\n11.897071 11.897071 -7.625605\nCe Se\n16 32\ndirect\n0.223624 0.084674 0.658417 Ce\n0.426257 0.565207 0.341583 Ce\n0.926257 0.584674 0.861050 Ce\n0.723624 0.065207 0.138950 Ce\n0.565207 0.223624 0.138950 Ce\n0.084674 0.426257 0.861050 Ce\n0.065207 0.926257 0.341583 Ce\n0.584674 0.723624 0.658417 Ce\n0.776376 0.915326 0.341583 Ce\n0.573743 0.434793 0.658417 Ce\n0.073743 0.415326 0.138950 Ce\n0.276376 0.934793 0.861050 Ce\n0.434793 0.776376 0.861050 Ce\n0.915326 0.573743 0.138950 Ce\n0.934793 0.073743 0.658417 Ce\n0.415326 0.276376 0.341583 Ce\n0.103959 0.103959 0.707917 Se\n0.396041 0.396041 0.292083 Se\n0.896041 0.603959 0.000000 Se\n0.603959 0.896041 0.000000 Se\n0.396041 0.103959 0.000000 Se\n0.103959 0.396041 0.000000 Se\n0.896041 0.896041 0.292083 Se\n0.603959 0.603959 0.707917 Se\n0.873442 0.035268 0.500000 Se\n0.535268 0.373442 0.500000 Se\n0.035268 0.535268 0.161826 Se\n0.373442 0.873442 0.838174 Se\n0.126558 0.964732 0.500000 Se\n0.464732 0.626558 0.500000 Se\n0.964732 0.464732 0.838174 Se\n0.626558 0.126558 0.161826 Se\n0.586965 0.720368 0.307333 Se\n0.413035 0.279632 0.692667 Se\n0.913035 0.220368 0.133403 Se\n0.086965 0.779632 0.866597 Se\n0.279632 0.586965 0.866597 Se\n0.720368 0.413035 0.133403 Se\n0.779632 0.913035 0.692667 Se\n0.220368 0.086965 0.307333 Se\n0.250000 0.514883 0.264883 Se\n0.250000 0.985117 0.735117 Se\n0.750000 0.014883 0.264883 Se\n0.750000 0.485117 0.735117 Se\n0.985117 0.250000 0.735117 Se\n0.514883 0.250000 0.264883 Se\n0.485117 0.750000 0.735117 Se\n0.014883 0.750000 0.264883 Se\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 1.8341016542627724,
"density_atomic": 0.0111180042014417,
"volume": 4317.321628082828,
"volume_molar": 54.16566364688992,
"formula_full": "Ce16 Se32",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -273.65542098,
"energy_per_atom": -5.701154603749999,
"energy_above_hull": null,
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"band_gap": 0.9632999999999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.693000Z",
"spacegroup": 140
},
{
"id": "mp-569510",
"created_at": "2022-09-04T14:47:23.166133Z",
"structure_string": "Cd16 I32\n1.0\n2.166988 -3.753333 0.000000\n2.166988 3.753333 0.000000\n0.000000 0.000000 120.710967\nCd I\n16 32\ndirect\n0.333333 0.666667 0.515656 Cd\n0.666667 0.333333 0.890650 Cd\n0.000000 0.000000 0.828126 Cd\n0.000000 0.000000 0.453137 Cd\n0.333333 0.666667 0.640605 Cd\n0.333333 0.666667 0.140624 Cd\n0.000000 0.000000 0.203130 Cd\n0.000000 0.000000 0.953073 Cd\n0.333333 0.666667 0.015649 Cd\n0.000000 0.000000 0.765634 Cd\n0.000000 0.000000 0.578129 Cd\n0.000000 0.000000 0.078129 Cd\n0.333333 0.666667 0.390628 Cd\n0.333333 0.666667 0.265610 Cd\n0.000000 0.000000 0.328126 Cd\n0.666667 0.333333 0.703171 Cd\n0.666667 0.333333 0.967348 I\n0.666667 0.333333 0.654888 I\n0.000000 0.000000 0.904946 I\n0.666667 0.333333 0.779918 I\n0.333333 0.666667 0.751351 I\n0.000000 0.000000 0.626301 I\n0.333333 0.666667 0.563852 I\n0.000000 0.000000 0.251315 I\n0.333333 0.666667 0.813844 I\n0.333333 0.666667 0.063852 I\n0.666667 0.333333 0.467423 I\n0.666667 0.333333 0.217413 I\n0.333333 0.666667 0.438854 I\n0.000000 0.000000 0.717465 I\n0.666667 0.333333 0.342410 I\n0.333333 0.666667 0.188846 I\n0.000000 0.000000 0.126323 I\n0.666667 0.333333 0.404922 I\n0.666667 0.333333 0.154910 I\n0.666667 0.333333 0.092408 I\n0.666667 0.333333 0.279894 I\n0.666667 0.333333 0.029940 I\n0.333333 0.666667 0.876364 I\n0.333333 0.666667 0.313844 I\n0.333333 0.666667 0.938820 I\n0.000000 0.000000 0.501351 I\n0.666667 0.333333 0.842410 I\n0.666667 0.333333 0.592409 I\n0.000000 0.000000 0.001343 I\n0.333333 0.666667 0.688887 I\n0.000000 0.000000 0.376328 I\n0.666667 0.333333 0.529947 I\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 4.955194876868274,
"density_atomic": 0.0244450488294362,
"volume": 1963.5878142407078,
"volume_molar": 24.63542127495474,
"formula_full": "Cd16 I32",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy": -103.78801616,
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"band_gap": 2.3549,
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"updated_at": "2021-11-28T01:38:06.803000Z",
"spacegroup": 156
},
{
"id": "mp-1643648",
"created_at": "2022-09-04T14:47:24.716430Z",
"structure_string": "Li14 Mn10 O24\n1.0\n5.087079 0.020557 4.045197\n-4.652566 6.144750 0.728711\n-5.965629 -6.089174 5.053176\nLi Mn O\n14 10 24\ndirect\n0.328657 0.415117 0.079701 Li\n0.337907 0.918170 0.586892 Li\n0.179439 0.700332 0.050627 Li\n0.170620 0.194838 0.543562 Li\n0.486918 0.633337 0.615578 Li\n0.496351 0.138250 0.123480 Li\n0.848105 0.054748 0.719885 Li\n0.843678 0.547875 0.219581 Li\n0.823239 0.785550 0.446729 Li\n0.818489 0.278713 0.947097 Li\n0.172931 0.469368 0.798154 Li\n0.152276 0.947505 0.287123 Li\n0.514732 0.385685 0.379554 Li\n0.492940 0.863904 0.868125 Li\n0.333238 0.666777 0.333394 Mn\n0.333342 0.166591 0.833344 Mn\n0.005743 0.003700 0.005258 Mn\n0.011760 0.510315 0.506915 Mn\n0.654576 0.822919 0.159702 Mn\n0.660798 0.329513 0.661451 Mn\n0.003262 0.252337 0.250593 Mn\n0.010791 0.754839 0.750645 Mn\n0.663877 0.081197 0.416099 Mn\n0.655741 0.578301 0.915957 Mn\n0.749600 0.295788 0.310030 O\n0.784729 0.820440 0.833368 O\n0.917098 0.037505 0.356441 O\n0.882080 0.512825 0.833438 O\n0.087880 0.210954 0.898995 O\n0.090700 0.717112 0.397178 O\n0.575985 0.616434 0.269683 O\n0.578771 0.122158 0.767607 O\n0.423979 0.638753 0.973318 O\n0.455552 0.165508 0.495223 O\n0.242821 0.694648 0.693400 O\n0.211357 0.167861 0.171670 O\n0.756458 0.046044 0.059512 O\n0.754382 0.551921 0.564303 O\n0.910237 0.287258 0.607173 O\n0.912167 0.781399 0.102435 O\n0.104606 0.489489 0.172385 O\n0.107079 0.991609 0.673755 O\n0.562420 0.844074 0.494211 O\n0.559464 0.341527 0.992974 O\n0.413271 0.875788 0.227747 O\n0.414079 0.373652 0.723687 O\n0.253302 0.457936 0.438972 O\n0.252573 0.959430 0.943055 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.855816841996775,
"density_atomic": 0.10815426777588788,
"volume": 443.81050315520895,
"volume_molar": 5.5681027515981105,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.84255405,
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"updated_at": "2021-11-28T01:38:04.922000Z",
"spacegroup": 2
},
{
"id": "mp-695780",
"created_at": "2022-09-04T14:47:24.694195Z",
"structure_string": "Li8 Mn4 P8 O28\n1.0\n0.029475 -6.539323 5.580818\n5.065030 6.522110 2.946816\n-5.145672 6.526991 2.655527\nLi Mn P O\n8 4 8 28\ndirect\n0.569387 0.809763 0.572525 Li\n0.569398 0.309802 0.072519 Li\n0.430601 0.690198 0.927487 Li\n0.430601 0.190232 0.427462 Li\n0.994771 0.066043 0.772445 Li\n0.994779 0.566054 0.272411 Li\n0.005226 0.433951 0.727586 Li\n0.005226 0.933955 0.227559 Li\n0.283270 0.403015 0.634873 Mn\n0.716718 0.596968 0.365124 Mn\n0.283301 0.902947 0.134898 Mn\n0.716718 0.097058 0.865049 Mn\n0.820076 0.241765 0.461353 P\n0.820067 0.741780 0.961342 P\n0.179930 0.258226 0.038662 P\n0.179930 0.758223 0.538659 P\n0.300038 0.513595 0.234620 P\n0.300006 0.013579 0.734608 P\n0.699998 0.986420 0.265387 P\n0.699956 0.486409 0.765383 P\n0.786903 0.990986 0.139062 O\n0.786896 0.490965 0.639077 O\n0.213105 0.509032 0.360933 O\n0.213101 0.009038 0.860923 O\n0.847021 0.108970 0.385915 O\n0.846986 0.608959 0.885901 O\n0.153008 0.391050 0.114102 O\n0.152978 0.891008 0.614108 O\n0.663901 0.814897 0.384236 O\n0.663896 0.314875 0.884238 O\n0.336090 0.685131 0.115763 O\n0.336100 0.185094 0.615747 O\n0.782196 0.890133 0.812667 O\n0.782220 0.390127 0.312684 O\n0.217786 0.609859 0.687322 O\n0.217795 0.109872 0.187335 O\n0.675192 0.656223 0.045618 O\n0.675182 0.156223 0.545599 O\n0.324825 0.843783 0.454416 O\n0.324811 0.343778 0.954396 O\n0.999911 0.786931 0.090545 O\n0.999902 0.286912 0.590587 O\n0.000104 0.713077 0.409422 O\n0.000091 0.213081 0.909451 O\n0.542308 0.060315 0.183151 O\n0.542270 0.560272 0.683147 O\n0.457727 0.439737 0.316846 O\n0.457697 0.939688 0.816861 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"P",
"O"
],
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"density": 2.88532979993505,
"density_atomic": 0.08589036610495993,
"volume": 558.8519664864734,
"volume_molar": 7.011427512884054,
"formula_full": "Li8 Mn4 P8 O28",
"formula_reduced": "Li2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -361.02912493,
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"updated_at": "2021-11-28T01:38:11.231000Z",
"spacegroup": 2
},
{
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