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{
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{
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"spacegroup": 62
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{
"id": "mp-1093874",
"created_at": "2022-09-04T14:39:25.058330Z",
"structure_string": "Cs2 Hg1 Se1\n1.0\n-6.697850 7.178748 9.387621\n6.697850 -7.178748 9.387621\n6.697850 7.178748 -9.387621\nCs Hg Se\n2 1 1\ndirect\n0.786125 0.000000 0.786125 Cs\n0.213875 0.000000 0.213875 Cs\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Se\n",
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},
{
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"created_at": "2022-09-04T14:39:18.138051Z",
"structure_string": "Ba8 Hg4 S12\n1.0\n4.408637 0.000000 0.000000\n0.000000 9.068369 0.000000\n0.000000 0.000000 17.537967\nBa Hg S\n8 4 12\ndirect\n0.250000 0.759943 0.539340 Ba\n0.250000 0.922155 0.283849 Ba\n0.750000 0.577845 0.783849 Ba\n0.250000 0.422155 0.216151 Ba\n0.250000 0.259943 0.960660 Ba\n0.750000 0.740057 0.039340 Ba\n0.750000 0.240057 0.460660 Ba\n0.750000 0.077845 0.716151 Ba\n0.750000 0.123800 0.133027 Hg\n0.250000 0.876200 0.866973 Hg\n0.750000 0.623800 0.366973 Hg\n0.250000 0.376200 0.633027 Hg\n0.250000 0.314529 0.777712 S\n0.750000 0.685471 0.222288 S\n0.250000 0.814529 0.722288 S\n0.750000 0.185471 0.277712 S\n0.250000 0.483485 0.403758 S\n0.750000 0.516515 0.596242 S\n0.250000 0.983485 0.096242 S\n0.750000 0.016515 0.903758 S\n0.250000 0.117563 0.571750 S\n0.750000 0.382437 0.071750 S\n0.250000 0.617563 0.928250 S\n0.750000 0.882437 0.428250 S\n",
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{
"id": "mp-650121",
"created_at": "2022-09-04T14:39:18.140309Z",
"structure_string": "Li12 Se6 O24\n1.0\n8.634345 0.000000 0.000000\n-2.325456 8.769299 0.000000\n-3.612110 -1.429916 8.215239\nLi Se O\n12 6 24\ndirect\n0.750584 0.547696 0.463417 Li\n0.249416 0.452304 0.536583 Li\n0.705159 0.092935 0.919479 Li\n0.655567 0.360316 0.811231 Li\n0.436764 0.822873 0.610914 Li\n0.344433 0.639684 0.188769 Li\n0.865523 0.728214 0.065740 Li\n0.077978 0.900793 0.638867 Li\n0.563236 0.177127 0.389086 Li\n0.294841 0.907065 0.080521 Li\n0.134477 0.271786 0.934260 Li\n0.922022 0.099207 0.361133 Li\n0.317912 0.216653 0.698796 Se\n0.682088 0.783347 0.301204 Se\n0.284501 0.688290 0.816643 Se\n0.865966 0.266962 0.653480 Se\n0.715499 0.311710 0.183357 Se\n0.134034 0.733038 0.346520 Se\n0.838137 0.410501 0.369822 O\n0.421502 0.407402 0.747074 O\n0.510350 0.211819 0.168562 O\n0.811316 0.177007 0.154993 O\n0.161863 0.589499 0.630178 O\n0.223400 0.885836 0.504992 O\n0.314768 0.660791 0.396228 O\n0.047390 0.468632 0.049996 O\n0.871360 0.187696 0.827657 O\n0.480471 0.134012 0.755023 O\n0.952610 0.531368 0.950004 O\n0.814993 0.852283 0.209061 O\n0.578498 0.592598 0.252926 O\n0.685232 0.339209 0.603772 O\n0.290555 0.573006 0.953850 O\n0.183601 0.197375 0.499358 O\n0.816399 0.802625 0.500642 O\n0.709445 0.426994 0.046150 O\n0.776600 0.114164 0.495008 O\n0.519529 0.865988 0.244977 O\n0.188684 0.822993 0.845007 O\n0.489650 0.788181 0.831438 O\n0.185007 0.147717 0.790939 O\n0.128640 0.812304 0.172343 O\n",
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"volume": 622.0345080822442,
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"formula_full": "Li12 Se6 O24",
"formula_reduced": "Li2SeO4",
"formula_anonymous": "AB2C4",
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{
"id": "mp-1384538",
"created_at": "2022-09-04T14:39:18.147858Z",
"structure_string": "Li1 Mn3 O4 F2\n1.0\n-4.927384 0.000000 0.000000\n2.316799 4.737765 0.000000\n-0.078709 -2.660213 -4.675826\nLi Mn O F\n1 3 4 2\ndirect\n0.062329 0.843803 0.377729 Li\n0.852807 0.151814 0.555096 Mn\n0.681766 0.353686 0.964032 Mn\n0.347796 0.669648 0.035270 Mn\n0.617296 0.066559 0.810192 O\n0.704390 0.510878 0.241448 O\n0.051700 0.272215 0.239873 O\n0.976685 0.779664 0.752618 O\n0.279432 0.434282 0.748359 F\n0.425799 0.917450 0.275381 F\n",
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"formula_full": "Li1 Mn3 O4 F2",
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{
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"structure_string": "Y4 Cr4 O12\n1.0\n5.317254 0.000004 -0.000019\n0.000004 5.614676 -0.000011\n-0.000027 -0.000015 7.667365\nY Cr O\n4 4 12\ndirect\n0.018937 0.932555 0.750001 Y\n0.518937 0.567446 0.250001 Y\n0.481063 0.432554 0.749999 Y\n0.981062 0.067446 0.249999 Y\n0.499999 0.000004 0.500003 Cr\n0.000000 0.500004 0.000001 Cr\n0.000002 0.499995 0.499993 Cr\n0.500002 0.999992 0.000004 Cr\n0.111902 0.459143 0.249999 O\n0.611904 0.040859 0.749998 O\n0.388096 0.959142 0.250001 O\n0.888097 0.540858 0.750001 O\n0.693032 0.302360 0.442641 O\n0.193035 0.197639 0.557361 O\n0.806966 0.802361 0.057360 O\n0.306964 0.697638 0.942639 O\n0.306967 0.697641 0.557359 O\n0.806963 0.802361 0.442639 O\n0.193033 0.197640 0.942640 O\n0.693037 0.302363 0.057361 O\n",
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{
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"structure_string": "Ba6 Y2 Ru4 O18\n1.0\n2.981061 -5.163350 0.000000\n2.981061 5.163350 0.000000\n0.000000 0.000000 14.617356\nBa Y Ru O\n6 2 4 18\ndirect\n0.333333 0.666667 0.594635 Ba\n0.666667 0.333333 0.094635 Ba\n0.666667 0.333333 0.405365 Ba\n0.333333 0.666667 0.905365 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n0.666667 0.333333 0.664399 Ru\n0.333333 0.666667 0.164399 Ru\n0.666667 0.333333 0.835601 Ru\n0.333333 0.666667 0.335601 Ru\n0.176226 0.823774 0.088348 O\n0.176226 0.352453 0.088348 O\n0.647547 0.823774 0.088348 O\n0.352453 0.176226 0.588348 O\n0.823774 0.647547 0.911652 O\n0.823774 0.176226 0.588348 O\n0.823774 0.647547 0.588348 O\n0.176226 0.823774 0.411652 O\n0.647547 0.823774 0.411652 O\n0.352453 0.176226 0.911652 O\n0.823774 0.176226 0.911652 O\n0.176226 0.352453 0.411652 O\n0.490111 0.980222 0.250000 O\n0.509889 0.490111 0.750000 O\n0.980222 0.490111 0.750000 O\n0.019778 0.509889 0.250000 O\n0.490111 0.509889 0.250000 O\n0.509889 0.019778 0.750000 O\n",
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{
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"structure_string": "Li12 Cr4 B8 O24\n1.0\n0.150579 5.812035 -0.251274\n-5.118383 1.596721 7.255959\n5.393851 1.758782 7.300663\nLi Cr B O\n12 4 8 24\ndirect\n0.838573 0.331449 0.534713 Li\n0.838490 0.831471 0.034687 Li\n0.161464 0.668540 0.465296 Li\n0.161490 0.168549 0.965277 Li\n0.016698 0.958487 0.275337 Li\n0.016603 0.458431 0.775339 Li\n0.983337 0.041561 0.724645 Li\n0.983443 0.541579 0.224644 Li\n0.758016 0.080112 0.467113 Li\n0.757999 0.580133 0.967110 Li\n0.241997 0.919915 0.532870 Li\n0.241991 0.419863 0.032888 Li\n0.536559 0.549827 0.652666 Cr\n0.463613 0.450273 0.347324 Cr\n0.536643 0.049603 0.152724 Cr\n0.463323 0.950348 0.847287 Cr\n0.189629 0.200639 0.365750 B\n0.189626 0.700671 0.865751 B\n0.810375 0.799360 0.634246 B\n0.810360 0.299325 0.134252 B\n0.367467 0.275613 0.620567 B\n0.367458 0.775566 0.120620 B\n0.632476 0.724371 0.379429 B\n0.632535 0.224427 0.879411 B\n0.775985 0.140604 0.221273 O\n0.776003 0.640657 0.721223 O\n0.224005 0.859368 0.778756 O\n0.224024 0.359358 0.278793 O\n0.538441 0.247571 0.506976 O\n0.538365 0.747580 0.006987 O\n0.461579 0.752419 0.493030 O\n0.461580 0.252385 0.993030 O\n0.281254 0.438767 0.581246 O\n0.281252 0.938752 0.081259 O\n0.718760 0.561227 0.418751 O\n0.718746 0.061227 0.918756 O\n0.288095 0.075390 0.313598 O\n0.288068 0.575421 0.813604 O\n0.711804 0.924587 0.686379 O\n0.711855 0.424582 0.186356 O\n0.045004 0.161959 0.504093 O\n0.044958 0.661999 0.004088 O\n0.955064 0.838059 0.495929 O\n0.954969 0.338010 0.995893 O\n0.708535 0.835474 0.243233 O\n0.708779 0.335634 0.743245 O\n0.291372 0.164457 0.756741 O\n0.291337 0.664396 0.256816 O\n",
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{
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"formula_full": "K3 Sc1",
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},
{
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"created_at": "2022-09-04T14:39:18.163192Z",
"structure_string": "Rb18 O4\n1.0\n14.087193 0.000000 0.000000\n0.000000 8.434793 0.000000\n0.000000 2.932928 11.368609\nRb O\n18 4\ndirect\n0.891027 0.276684 0.457939 Rb\n0.391027 0.723316 0.542061 Rb\n0.108973 0.723316 0.542061 Rb\n0.608973 0.276684 0.457939 Rb\n0.878019 0.059718 0.183941 Rb\n0.378019 0.940282 0.816059 Rb\n0.121981 0.940282 0.816059 Rb\n0.621981 0.059718 0.183941 Rb\n0.750000 0.971125 0.893832 Rb\n0.250000 0.028875 0.106168 Rb\n0.750000 0.852775 0.496927 Rb\n0.250000 0.147225 0.503073 Rb\n0.750000 0.437433 0.153358 Rb\n0.250000 0.562567 0.846642 Rb\n0.609213 0.389134 0.863132 Rb\n0.109213 0.610866 0.136868 Rb\n0.390787 0.610866 0.136868 Rb\n0.890787 0.389134 0.863132 Rb\n0.250000 0.843613 0.656624 O\n0.750000 0.156387 0.343376 O\n0.250000 0.779804 0.997486 O\n0.750000 0.220196 0.002514 O\n",
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"elements": [
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"volume": 1350.8471898451207,
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{
"id": "mp-1226251",
"created_at": "2022-09-04T14:39:17.895312Z",
"structure_string": "Cr4 Ga4 Bi8 O24\n1.0\n0.000081 6.456536 4.622759\n8.387188 -4.842059 -0.000356\n5.591875 3.228405 -4.622867\nCr Ga Bi O\n4 4 8 24\ndirect\n0.581359 0.720909 0.918633 Cr\n0.331343 0.220893 0.668685 Cr\n0.831498 0.221002 0.168495 Cr\n0.081359 0.720891 0.418640 Cr\n0.587765 0.725194 0.412173 Ga\n0.337763 0.225208 0.162189 Ga\n0.087818 0.725183 0.912218 Ga\n0.837815 0.225184 0.662241 Ga\n0.002670 0.001803 0.497369 Bi\n0.752633 0.501784 0.247339 Bi\n0.502614 0.001753 0.997400 Bi\n0.252611 0.501748 0.747425 Bi\n0.998978 0.999315 0.001035 Bi\n0.748915 0.499276 0.751087 Bi\n0.498926 0.999287 0.501036 Bi\n0.248970 0.499330 0.250991 Bi\n0.551930 0.170158 0.175163 O\n0.301959 0.670141 0.925178 O\n0.051930 0.170123 0.675186 O\n0.801882 0.670127 0.425186 O\n0.723226 0.966832 0.346379 O\n0.473227 0.466857 0.096433 O\n0.223223 0.966843 0.846406 O\n0.973174 0.466810 0.596464 O\n0.540051 0.739773 0.163259 O\n0.290046 0.239738 0.913271 O\n0.040015 0.739770 0.663274 O\n0.790075 0.239761 0.413284 O\n0.153036 0.968487 0.275558 O\n0.903030 0.468493 0.025458 O\n0.653061 0.968553 0.775488 O\n0.403072 0.468527 0.525457 O\n0.824656 0.168844 0.947109 O\n0.574639 0.668797 0.697060 O\n0.324664 0.168814 0.447098 O\n0.074586 0.668773 0.197144 O\n0.088600 0.240278 0.211032 O\n0.838631 0.740237 0.961056 O\n0.588646 0.240272 0.711032 O\n0.338604 0.740231 0.461069 O\n",
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"elements": [
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],
"chemical_system": "Bi-Cr-Ga-O",
"density": 8.433297243357773,
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"formula_full": "Cr4 Ga4 Bi8 O24",
"formula_reduced": "CrGa(BiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -278.66467874,
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]
}