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{
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"results": [
{
"id": "mp-977148",
"created_at": "2022-09-04T14:48:18.537614Z",
"structure_string": "Li6 Be6 H18\n1.0\n2.923457 -5.086562 0.000000\n2.923457 5.086562 0.000000\n0.000000 0.000000 8.322584\nLi Be H\n6 6 18\ndirect\n0.500000 0.500000 0.500000 Li\n0.171854 0.828146 0.500000 Li\n0.828146 0.171854 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.171854 0.828146 0.000000 Li\n0.828146 0.171854 0.000000 Li\n0.080394 0.080394 0.750000 Be\n0.834468 0.589725 0.750000 Be\n0.589725 0.834468 0.750000 Be\n0.919606 0.919606 0.250000 Be\n0.410275 0.165532 0.250000 Be\n0.165532 0.410275 0.250000 Be\n0.191604 0.191604 0.599226 H\n0.834360 0.477109 0.601630 H\n0.477109 0.834360 0.601630 H\n0.590569 0.590569 0.750000 H\n0.079218 0.835673 0.750000 H\n0.835673 0.079218 0.750000 H\n0.834360 0.477109 0.898370 H\n0.477109 0.834360 0.898370 H\n0.191604 0.191604 0.900774 H\n0.808396 0.808396 0.099226 H\n0.522891 0.165640 0.101630 H\n0.165640 0.522891 0.101630 H\n0.409431 0.409431 0.250000 H\n0.164327 0.920782 0.250000 H\n0.920782 0.164327 0.250000 H\n0.522891 0.165640 0.398370 H\n0.165640 0.522891 0.398370 H\n0.808396 0.808396 0.400774 H\n",
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{
"id": "mp-1212039",
"created_at": "2022-09-04T14:48:18.548323Z",
"structure_string": "K8 Ce4 Br20\n1.0\n8.592887 0.000000 0.000000\n0.000000 9.347021 0.000000\n0.000000 0.000000 13.600957\nK Ce Br\n8 4 20\ndirect\n0.950155 0.005657 0.829170 K\n0.049845 0.994343 0.170830 K\n0.450155 0.994343 0.670830 K\n0.049845 0.505657 0.170830 K\n0.549845 0.005657 0.329170 K\n0.950155 0.494343 0.829170 K\n0.549845 0.494343 0.329170 K\n0.450155 0.505657 0.670830 K\n0.923165 0.750000 0.505865 Ce\n0.076835 0.250000 0.494135 Ce\n0.423165 0.250000 0.994135 Ce\n0.576835 0.750000 0.005865 Ce\n0.127128 0.750000 0.681038 Br\n0.872872 0.250000 0.318962 Br\n0.627128 0.250000 0.818962 Br\n0.372872 0.750000 0.181038 Br\n0.834774 0.043516 0.577693 Br\n0.165226 0.956484 0.422307 Br\n0.334774 0.956484 0.922307 Br\n0.165226 0.543516 0.422307 Br\n0.665226 0.043516 0.077693 Br\n0.834774 0.456484 0.577693 Br\n0.665226 0.456484 0.077693 Br\n0.334774 0.543516 0.922307 Br\n0.573892 0.750000 0.507050 Br\n0.426108 0.250000 0.492950 Br\n0.073892 0.250000 0.992950 Br\n0.926108 0.750000 0.007050 Br\n0.665186 0.750000 0.794390 Br\n0.334814 0.250000 0.205610 Br\n0.165186 0.250000 0.705610 Br\n0.834814 0.750000 0.294390 Br\n",
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],
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"volume": 1092.4002394846714,
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"formula_full": "K8 Ce4 Br20",
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"spacegroup": 62
},
{
"id": "mp-1566890",
"created_at": "2022-09-04T14:48:18.564340Z",
"structure_string": "Li16 V4 Te12 O48\n1.0\n-0.158565 5.049788 -0.001295\n-10.429820 0.332119 -0.058712\n-5.118078 0.163257 17.562024\nLi V Te O\n16 4 12 48\ndirect\n0.996099 0.576549 0.848055 Li\n0.995956 0.326917 0.347974 Li\n0.996083 0.076587 0.848024 Li\n0.996032 0.826929 0.347952 Li\n0.496385 0.533071 0.934625 Li\n0.497402 0.283111 0.434641 Li\n0.496410 0.033163 0.934593 Li\n0.497518 0.783189 0.434636 Li\n0.012622 0.438825 0.649534 Li\n0.010874 0.187724 0.149374 Li\n0.012637 0.938838 0.649517 Li\n0.011117 0.687883 0.149380 Li\n0.499716 0.460022 0.586422 Li\n0.498701 0.209772 0.086678 Li\n0.499699 0.960085 0.586425 Li\n0.498851 0.709726 0.086627 Li\n0.998004 0.479985 0.051987 V\n0.999269 0.230435 0.552072 V\n0.999124 0.730344 0.552142 V\n0.998248 0.979954 0.051962 V\n0.496466 0.647040 0.699768 Te\n0.495761 0.397018 0.199697 Te\n0.496469 0.147063 0.699711 Te\n0.495932 0.896986 0.199724 Te\n0.995144 0.270318 0.961978 Te\n0.995400 0.020858 0.461895 Te\n0.995238 0.770369 0.961972 Te\n0.995451 0.520922 0.461908 Te\n0.501492 0.348694 0.800736 Te\n0.501053 0.098766 0.300736 Te\n0.501454 0.848708 0.800770 Te\n0.501155 0.598747 0.300730 Te\n0.264160 0.610356 0.625867 O\n0.263107 0.360293 0.125882 O\n0.264079 0.110380 0.625836 O\n0.263313 0.860268 0.125894 O\n0.738834 0.251485 0.623514 O\n0.738472 0.001479 0.123513 O\n0.738832 0.751481 0.623612 O\n0.738228 0.501502 0.123471 O\n0.285431 0.534666 0.781465 O\n0.284879 0.284566 0.281498 O\n0.285373 0.034668 0.781464 O\n0.284994 0.784520 0.281497 O\n0.718390 0.183727 0.777886 O\n0.717917 0.933658 0.277879 O\n0.718410 0.683695 0.777928 O\n0.717831 0.433603 0.277858 O\n0.204327 0.416715 0.973363 O\n0.204708 0.167206 0.473271 O\n0.204522 0.916696 0.973382 O\n0.204767 0.667159 0.473359 O\n0.792192 0.112174 0.969852 O\n0.792716 0.862603 0.469971 O\n0.792114 0.612267 0.969819 O\n0.792763 0.362733 0.469873 O\n0.702810 0.476830 0.710227 O\n0.702062 0.226853 0.210064 O\n0.702648 0.976814 0.710217 O\n0.702243 0.726856 0.210079 O\n0.298463 0.309822 0.708768 O\n0.297976 0.059707 0.208893 O\n0.298520 0.809772 0.708794 O\n0.297950 0.559741 0.208914 O\n0.807288 0.564099 0.547428 O\n0.806159 0.313690 0.047316 O\n0.807198 0.064188 0.547362 O\n0.806355 0.813695 0.047347 O\n0.201629 0.383461 0.544149 O\n0.200512 0.132954 0.044369 O\n0.201566 0.883397 0.544210 O\n0.200486 0.632934 0.044345 O\n0.778017 0.399997 0.887873 O\n0.777850 0.150588 0.387946 O\n0.778047 0.900054 0.887879 O\n0.777819 0.650711 0.387970 O\n0.215641 0.216208 0.887095 O\n0.215481 0.966838 0.386841 O\n0.215633 0.716247 0.887083 O\n0.215523 0.466964 0.386784 O\n",
"nsites": 80,
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"elements": [
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"O"
],
"chemical_system": "Li-O-Te-V",
"density": 4.689770615309241,
"density_atomic": 0.0864346817344867,
"volume": 925.55440009309,
"volume_molar": 6.967273597997432,
"formula_full": "Li16 V4 Te12 O48",
"formula_reduced": "Li4V(TeO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -496.96527482,
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"spacegroup": 1
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{
"id": "mp-1105210",
"created_at": "2022-09-04T14:48:18.585075Z",
"structure_string": "Sc6 Al6 Au6\n1.0\n3.622533 -6.274411 0.000000\n3.622533 6.274411 0.000000\n0.000000 0.000000 7.471637\nSc Al Au\n6 6 6\ndirect\n0.589991 0.985828 0.750000 Sc\n0.014172 0.604163 0.750000 Sc\n0.395837 0.410009 0.750000 Sc\n0.985828 0.589991 0.250000 Sc\n0.604163 0.014172 0.250000 Sc\n0.410009 0.395837 0.250000 Sc\n0.739969 0.739969 0.000000 Al\n0.260031 0.000000 0.000000 Al\n0.000000 0.260031 0.000000 Al\n0.739969 0.739969 0.500000 Al\n0.260031 0.000000 0.500000 Al\n0.000000 0.260031 0.500000 Al\n0.000000 0.000000 0.750000 Au\n0.000000 0.000000 0.250000 Au\n0.666667 0.333333 0.980507 Au\n0.666667 0.333333 0.519493 Au\n0.333333 0.666667 0.480507 Au\n0.333333 0.666667 0.019493 Au\n",
"nsites": 18,
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"elements": [
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],
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"volume": 339.6495734919578,
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"formula_full": "Sc6 Al6 Au6",
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},
{
"id": "mp-977584",
"created_at": "2022-09-04T14:48:19.074716Z",
"structure_string": "Zr2 Zn1 Ag2 F14\n1.0\n3.359246 4.493511 0.000000\n-3.359246 4.493511 0.000000\n0.000000 0.154993 9.429299\nZr Zn Ag F\n2 1 2 14\ndirect\n0.884319 0.884319 0.198147 Zr\n0.115681 0.115681 0.801853 Zr\n0.500000 0.500000 0.000000 Zn\n0.307475 0.307475 0.384441 Ag\n0.692525 0.692525 0.615559 Ag\n0.000000 0.000000 0.000000 F\n0.592110 0.179763 0.124006 F\n0.179763 0.592110 0.124006 F\n0.665005 0.665005 0.144606 F\n0.094849 0.094849 0.276615 F\n0.639764 0.003828 0.374557 F\n0.003828 0.639764 0.374557 F\n0.500000 0.500000 0.500000 F\n0.996172 0.360236 0.625443 F\n0.360236 0.996172 0.625443 F\n0.905151 0.905151 0.723385 F\n0.334995 0.334995 0.855394 F\n0.820237 0.407890 0.875994 F\n0.407890 0.820237 0.875994 F\n",
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{
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"created_at": "2022-09-04T14:48:22.411012Z",
"structure_string": "Te1 H6 O6\n1.0\n5.567500 0.000000 0.000000\n-2.547484 4.967702 0.000000\n-2.701418 -1.630583 4.745429\nTe H O\n1 6 6\ndirect\n0.011668 0.004114 0.000287 Te\n0.970998 0.374244 0.780241 H\n0.596504 0.183068 0.221025 H\n0.951464 0.765487 0.577092 H\n0.010390 0.609634 0.205159 H\n0.425744 0.798277 0.814778 H\n0.173437 0.340615 0.426092 H\n0.002861 0.221389 0.742236 O\n0.477773 0.252179 0.254477 O\n0.049824 0.764844 0.774385 O\n0.007125 0.779533 0.253665 O\n0.542682 0.752202 0.752841 O\n0.988086 0.258692 0.225661 O\n",
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{
"id": "mp-1221762",
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"structure_string": "Mn4 Cd16 O20\n1.0\n2.357481 0.000001 2.357482\n7.110328 -9.496354 -7.110333\n4.716218 9.460270 -4.716218\nMn Cd O\n4 16 20\ndirect\n0.500019 0.000087 0.750418 Mn\n0.000041 0.000001 0.499012 Mn\n0.499836 0.000144 0.250501 Mn\n0.999953 0.000102 0.999646 Mn\n0.000008 0.193373 0.698409 Cd\n0.999998 0.193459 0.198381 Cd\n0.500008 0.193785 0.448703 Cd\n0.500007 0.193718 0.948671 Cd\n0.500003 0.806489 0.051555 Cd\n0.500008 0.806532 0.551618 Cd\n0.000005 0.806271 0.801345 Cd\n0.999999 0.806208 0.301303 Cd\n0.000005 0.397847 0.899571 Cd\n0.000006 0.397860 0.399567 Cd\n0.500006 0.397905 0.649699 Cd\n0.500005 0.397905 0.149678 Cd\n0.500005 0.602094 0.850473 Cd\n0.500005 0.602095 0.350485 Cd\n0.000006 0.602058 0.600374 Cd\n0.000003 0.602045 0.100357 Cd\n0.000004 0.500040 0.750135 O\n0.000004 0.500043 0.250136 O\n0.500004 0.499897 0.500035 O\n0.500004 0.499893 0.000033 O\n0.500003 0.911460 0.903167 O\n0.500012 0.911373 0.403012 O\n0.000005 0.912117 0.653534 O\n0.999997 0.912092 0.153483 O\n0.000004 0.088428 0.846742 O\n0.999998 0.088450 0.346593 O\n0.500005 0.088204 0.596703 O\n0.500001 0.088236 0.096768 O\n0.000004 0.704645 0.950995 O\n0.000004 0.704658 0.451006 O\n0.500004 0.704941 0.701167 O\n0.500004 0.704914 0.201066 O\n0.500005 0.294983 0.798821 O\n0.500004 0.294990 0.298823 O\n0.000004 0.295331 0.549013 O\n0.000004 0.295327 0.049002 O\n",
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{
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"structure_string": "Fe6 O2 F10\n1.0\n4.782624 0.000000 0.000000\n0.000000 5.793600 0.000000\n0.000000 0.306669 8.081094\nFe O F\n6 2 10\ndirect\n0.485842 0.414037 0.333064 Fe\n0.507738 0.746186 0.985946 Fe\n0.521175 0.062403 0.674367 Fe\n0.021175 0.937597 0.325633 Fe\n0.985842 0.585963 0.666936 Fe\n0.007738 0.253814 0.014054 Fe\n0.190462 0.205504 0.246210 O\n0.690462 0.794496 0.753790 O\n0.208898 0.890068 0.550502 F\n0.195197 0.545811 0.899013 F\n0.287532 0.054308 0.884012 F\n0.291430 0.721849 0.228149 F\n0.311728 0.366622 0.583702 F\n0.708898 0.109932 0.449498 F\n0.695197 0.454189 0.100987 F\n0.791430 0.278151 0.771851 F\n0.811728 0.633378 0.416298 F\n0.787532 0.945692 0.115988 F\n",
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{
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{
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"structure_string": "Cs1 Mg14 Bi1\n1.0\n6.582157 0.000000 0.000000\n-3.291078 5.700314 -0.000000\n0.000000 0.000000 11.082430\nCs Mg Bi\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Cs\n0.171552 0.835775 0.125000 Mg\n0.161684 0.830841 0.625000 Mg\n0.664225 0.328448 0.125000 Mg\n0.669159 0.338316 0.625000 Mg\n0.664225 0.835775 0.125000 Mg\n0.669159 0.830841 0.625000 Mg\n0.339670 0.160330 0.385832 Mg\n0.339670 0.160330 0.864168 Mg\n0.339670 0.679342 0.385832 Mg\n0.339670 0.679342 0.864168 Mg\n0.820658 0.160330 0.385832 Mg\n0.820658 0.160330 0.864168 Mg\n0.833333 0.666667 0.369626 Mg\n0.833333 0.666667 0.880374 Mg\n0.166667 0.333333 0.625000 Bi\n",
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{
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]
}