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{
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"results": [
{
"id": "mp-604229",
"created_at": "2022-09-04T14:42:49.023827Z",
"structure_string": "Zn4 H12 C4 N4 O12\n1.0\n5.585592 0.000000 0.000000\n0.000000 7.727847 0.000000\n0.000000 0.000000 9.290664\nZn H C N O\n4 12 4 4 12\ndirect\n0.708802 0.665601 0.355258 Zn\n0.708802 0.834399 0.855258 Zn\n0.208802 0.334399 0.644742 Zn\n0.208802 0.165601 0.144742 Zn\n0.786184 0.226462 0.579433 H\n0.449989 0.555806 0.878499 H\n0.449989 0.944194 0.378499 H\n0.484104 0.852473 0.537715 H\n0.984104 0.352473 0.962285 H\n0.786184 0.273538 0.079433 H\n0.949989 0.055806 0.621501 H\n0.286184 0.726462 0.920567 H\n0.286184 0.773538 0.420567 H\n0.949989 0.444194 0.121501 H\n0.984104 0.147527 0.462285 H\n0.484104 0.647527 0.037715 H\n0.443533 0.141764 0.876457 C\n0.443533 0.358236 0.376457 C\n0.943533 0.858236 0.123543 C\n0.943533 0.641764 0.623543 C\n0.953206 0.327729 0.069146 N\n0.453206 0.827729 0.430854 N\n0.453206 0.672271 0.930854 N\n0.953206 0.172271 0.569146 N\n0.469185 0.101145 0.012020 O\n0.969185 0.601145 0.487980 O\n0.822621 0.778710 0.658225 O\n0.322621 0.221290 0.341775 O\n0.542466 0.452973 0.278883 O\n0.042466 0.547027 0.721117 O\n0.322621 0.278710 0.841775 O\n0.469185 0.398855 0.512020 O\n0.822621 0.721290 0.158225 O\n0.542466 0.047027 0.778883 O\n0.969185 0.898855 0.987980 O\n0.042466 0.952973 0.221117 O\n",
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"formula_full": "Zn4 H12 C4 N4 O12",
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},
{
"id": "mp-764799",
"created_at": "2022-09-04T14:47:00.568289Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n-5.252964 0.000000 0.000000\n-0.087273 -9.161375 0.000000\n2.581552 4.340144 10.184918\nLi Fe B O\n4 8 8 24\ndirect\n0.026014 0.031858 0.405065 Li\n0.287886 0.278571 0.903919 Li\n0.494253 0.511360 0.662305 Li\n0.262900 0.249185 0.162572 Li\n0.019102 0.356819 0.381250 Fe\n0.246929 0.932276 0.877183 Fe\n0.493642 0.146001 0.629460 Fe\n0.237014 0.574737 0.133721 Fe\n0.769527 0.445745 0.884181 Fe\n0.533013 0.841315 0.379201 Fe\n0.977979 0.658003 0.628519 Fe\n0.733967 0.059422 0.125856 Fe\n0.028876 0.692128 0.379311 B\n0.260818 0.597366 0.869941 B\n0.473550 0.813408 0.630680 B\n0.236419 0.901902 0.133262 B\n0.516439 0.177342 0.373491 B\n0.767259 0.112593 0.882865 B\n0.984984 0.318653 0.624812 B\n0.733989 0.389784 0.125160 B\n0.030605 0.118634 0.890258 O\n0.098831 0.699715 0.829801 O\n0.166370 0.505219 0.929598 O\n0.133186 0.192988 0.620979 O\n0.079674 0.437932 0.593203 O\n0.241748 0.828151 0.671807 O\n0.245340 0.654417 0.322713 O\n0.502488 0.577557 0.845306 O\n0.603816 0.208009 0.828785 O\n0.431872 0.078341 0.429116 O\n0.365404 0.290057 0.351552 O\n0.646238 0.022433 0.932437 O\n0.359659 0.005915 0.094702 O\n0.618171 0.686824 0.628523 O\n0.554241 0.925026 0.588584 O\n0.374819 0.785134 0.162317 O\n0.464928 0.394340 0.114280 O\n0.741812 0.328666 0.656905 O\n0.757049 0.152854 0.336836 O\n0.949839 0.591445 0.432816 O\n0.908117 0.825906 0.384646 O\n0.870135 0.486771 0.088269 O\n0.871907 0.279593 0.167031 O\n0.984861 0.921276 0.145262 O\n",
"nsites": 44,
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"elements": [
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"B",
"O"
],
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"density": 3.201527092794024,
"density_atomic": 0.08976975809066252,
"volume": 490.1427934735261,
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"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
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"updated_at": "2021-11-28T01:37:48.966000Z",
"spacegroup": 1
},
{
"id": "mp-755697",
"created_at": "2022-09-04T14:40:34.352488Z",
"structure_string": "V8 O12 F4\n1.0\n4.703791 -0.164640 0.000003\n-0.164622 4.703785 -0.000004\n0.000008 -0.000009 12.097976\nV O F\n8 12 4\ndirect\n0.999980 0.000012 0.000012 V\n0.995803 0.004199 0.249996 V\n0.999982 0.000024 0.499987 V\n0.004192 0.995802 0.750002 V\n0.543892 0.456109 0.124720 V\n0.456093 0.543907 0.624724 V\n0.456094 0.543904 0.875279 V\n0.543890 0.456109 0.375281 V\n0.196638 0.803360 0.875064 O\n0.196633 0.803368 0.624940 O\n0.307669 0.307656 0.000001 O\n0.311127 0.303464 0.249999 O\n0.307667 0.307659 0.500000 O\n0.303474 0.311118 0.750001 O\n0.692342 0.692330 0.000000 O\n0.696538 0.688876 0.249999 O\n0.692340 0.692335 0.500000 O\n0.688881 0.696525 0.750001 O\n0.803365 0.196637 0.124944 O\n0.803368 0.196634 0.375054 O\n0.200115 0.799886 0.125033 F\n0.200109 0.799893 0.374963 F\n0.799903 0.200099 0.625031 F\n0.799905 0.200096 0.874971 F\n",
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"elements": [
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"O",
"F"
],
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"density": 4.195757862056626,
"density_atomic": 0.08977085676470924,
"volume": 267.3473426114709,
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"formula_full": "V8 O12 F4",
"formula_reduced": "V2O3F",
"formula_anonymous": "AB2C3",
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"updated_at": "2021-11-28T01:34:57.328000Z",
"spacegroup": 63
},
{
"id": "mp-1396458",
"created_at": "2022-09-04T14:46:29.026692Z",
"structure_string": "Mg2 Fe2 F8\n1.0\n2.550751 5.741713 0.000000\n-2.550751 5.741713 0.000000\n0.000000 2.228840 4.563476\nMg Fe F\n2 2 8\ndirect\n0.747393 0.252607 0.000000 Mg\n0.248887 0.751113 0.500000 Mg\n0.002812 0.495732 0.254235 Fe\n0.504268 0.997188 0.745765 Fe\n0.085117 0.150726 0.156527 F\n0.341325 0.422811 0.896917 F\n0.910813 0.847996 0.348138 F\n0.849274 0.914883 0.843473 F\n0.651238 0.583759 0.601803 F\n0.577189 0.658675 0.103083 F\n0.152004 0.089187 0.651862 F\n0.416241 0.348762 0.398197 F\n",
"nsites": 12,
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"elements": [
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"Fe",
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],
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"density": 3.879430753599407,
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"volume": 133.67041997792933,
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"formula_full": "Mg2 Fe2 F8",
"formula_reduced": "MgFeF4",
"formula_anonymous": "ABC4",
"energy": -68.98546711,
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"updated_at": "2021-11-28T01:37:31.433000Z",
"spacegroup": 140
},
{
"id": "mp-1778883",
"created_at": "2022-09-04T14:44:43.250498Z",
"structure_string": "Mg2 Fe2 F8\n1.0\n4.630204 0.006530 -2.141608\n-0.974546 4.508806 -2.124611\n0.087932 0.134196 6.283653\nMg Fe F\n2 2 8\ndirect\n0.252607 0.248922 0.499107 Mg\n0.751058 0.748758 0.498996 Mg\n0.997188 0.503156 0.000563 Fe\n0.497128 0.996355 0.998155 Fe\n0.914883 0.405449 0.263264 F\n0.658675 0.145839 0.734971 F\n0.089187 0.597060 0.740297 F\n0.157779 0.092351 0.732860 F\n0.348762 0.850725 0.264110 F\n0.414407 0.349409 0.262243 F\n0.846441 0.902464 0.258966 F\n0.586944 0.645642 0.735724 F\n",
"nsites": 12,
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"elements": [
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"Fe",
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],
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"density": 3.8794443788051853,
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"volume": 133.66995050683994,
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"spacegroup": 5
},
{
"id": "mp-1041491",
"created_at": "2022-09-04T14:44:12.176403Z",
"structure_string": "Mg8 Ti8 Si16 O48\n1.0\n5.312240 0.000000 0.000000\n0.000000 9.044131 0.000000\n0.000000 0.000000 18.547664\nMg Ti Si O\n8 8 16 48\ndirect\n0.622985 0.154581 0.375067 Mg\n0.377015 0.845419 0.624933 Mg\n0.622985 0.654581 0.124933 Mg\n0.122985 0.845419 0.124933 Mg\n0.877015 0.154581 0.875067 Mg\n0.377015 0.345419 0.875067 Mg\n0.122985 0.345419 0.375067 Mg\n0.877015 0.654581 0.624933 Mg\n0.365584 0.978021 0.878565 Ti\n0.634416 0.021979 0.121435 Ti\n0.865584 0.021979 0.621435 Ti\n0.134416 0.978021 0.378565 Ti\n0.365584 0.478021 0.621435 Ti\n0.634416 0.521979 0.378565 Ti\n0.865584 0.521979 0.878565 Ti\n0.134416 0.478021 0.121435 Ti\n0.553305 0.659821 0.770202 Si\n0.702431 0.836440 0.474893 Si\n0.797569 0.836440 0.974893 Si\n0.946695 0.159821 0.229798 Si\n0.053305 0.340179 0.729798 Si\n0.446695 0.840179 0.270202 Si\n0.202431 0.663560 0.474893 Si\n0.702431 0.336440 0.025107 Si\n0.797569 0.336440 0.525107 Si\n0.946695 0.659821 0.270202 Si\n0.446695 0.340179 0.229798 Si\n0.553305 0.159821 0.729798 Si\n0.297569 0.163560 0.525107 Si\n0.053305 0.840179 0.770202 Si\n0.297569 0.663560 0.974893 Si\n0.202431 0.163560 0.025107 Si\n0.951872 0.500600 0.309515 O\n0.287191 0.013218 0.064850 O\n0.048128 0.499400 0.690485 O\n0.708227 0.335906 0.936409 O\n0.208227 0.164094 0.936409 O\n0.905226 0.203118 0.051647 O\n0.953288 0.663568 0.182236 O\n0.046712 0.836432 0.682236 O\n0.708227 0.835906 0.563591 O\n0.953288 0.163568 0.317764 O\n0.451872 0.499400 0.190485 O\n0.791773 0.335906 0.436409 O\n0.712809 0.986782 0.935150 O\n0.453288 0.836432 0.182236 O\n0.548128 0.000600 0.690485 O\n0.287191 0.513218 0.435150 O\n0.451872 0.999400 0.309515 O\n0.171406 0.772180 0.301210 O\n0.328594 0.772180 0.801210 O\n0.594774 0.703118 0.948353 O\n0.791773 0.835906 0.063591 O\n0.546712 0.663568 0.682236 O\n0.787191 0.486782 0.064850 O\n0.171406 0.272180 0.198790 O\n0.291773 0.164094 0.436409 O\n0.546712 0.163568 0.817764 O\n0.712809 0.486782 0.564850 O\n0.208227 0.664094 0.563591 O\n0.212809 0.513218 0.935150 O\n0.671406 0.727820 0.301210 O\n0.048128 0.999400 0.809515 O\n0.828594 0.727820 0.801210 O\n0.828594 0.227820 0.698790 O\n0.787191 0.986782 0.435150 O\n0.291773 0.664094 0.063591 O\n0.212809 0.013218 0.564850 O\n0.328594 0.272180 0.698790 O\n0.094774 0.796882 0.948353 O\n0.405226 0.796882 0.448353 O\n0.671406 0.227820 0.198790 O\n0.405226 0.296882 0.051647 O\n0.594774 0.203118 0.551647 O\n0.094774 0.296882 0.551647 O\n0.453288 0.336432 0.317764 O\n0.548128 0.500600 0.809515 O\n0.905226 0.703118 0.448353 O\n0.046712 0.336432 0.817764 O\n0.951872 0.000600 0.190485 O\n",
"nsites": 80,
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"elements": [
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"O"
],
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"density": 3.3443435688181262,
"density_atomic": 0.08977516980157518,
"volume": 891.1149951241455,
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"formula_full": "Mg8 Ti8 Si16 O48",
"formula_reduced": "MgTi(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -641.4880922,
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"updated_at": "2021-11-28T01:36:32.945000Z",
"spacegroup": 61
},
{
"id": "mp-1195839",
"created_at": "2022-09-04T14:39:07.606050Z",
"structure_string": "H24 C8 Se2 N4 O4\n1.0\n4.903526 4.519414 0.000000\n-4.903526 4.519414 0.000000\n0.000000 4.175425 10.555018\nH C Se N O\n24 8 2 4 4\ndirect\n0.545149 0.853712 0.222539 H\n0.146288 0.454851 0.277461 H\n0.454851 0.146288 0.777461 H\n0.853712 0.545149 0.722539 H\n0.463713 0.811227 0.391620 H\n0.188773 0.536287 0.108380 H\n0.536287 0.188773 0.608380 H\n0.811227 0.463713 0.891620 H\n0.574078 0.613645 0.325483 H\n0.386355 0.425922 0.174517 H\n0.425922 0.386355 0.674517 H\n0.613645 0.574078 0.825483 H\n0.008460 0.855018 0.416011 H\n0.144982 0.991540 0.083989 H\n0.991540 0.144982 0.583989 H\n0.855018 0.008460 0.916011 H\n0.844097 0.615130 0.438489 H\n0.384870 0.155903 0.061511 H\n0.155903 0.384870 0.561511 H\n0.615130 0.844097 0.938489 H\n0.737801 0.813609 0.505325 H\n0.186391 0.262199 0.994675 H\n0.262199 0.186391 0.494675 H\n0.813609 0.737801 0.005325 H\n0.580617 0.782987 0.311767 C\n0.217013 0.419383 0.188233 C\n0.419383 0.217013 0.688233 C\n0.782987 0.580617 0.811767 C\n0.849638 0.784952 0.423609 C\n0.215048 0.150362 0.076391 C\n0.150362 0.215048 0.576391 C\n0.784952 0.849638 0.923609 C\n0.841893 0.158107 0.250000 Se\n0.158107 0.841893 0.750000 Se\n0.797087 0.865481 0.303659 N\n0.134519 0.202913 0.196341 N\n0.202913 0.134519 0.696341 N\n0.865481 0.797087 0.803659 N\n0.735553 0.224249 0.132183 O\n0.775751 0.264447 0.367817 O\n0.264447 0.775751 0.867817 O\n0.224249 0.735553 0.632183 O\n",
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{
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}