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{
"id": "mp-1079673",
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"structure_string": "Th2 Se6\n1.0\n4.262402 0.000000 0.000000\n0.000000 5.815511 0.000000\n0.000000 1.037854 9.967520\nTh Se\n2 6\ndirect\n0.250000 0.723563 0.652796 Th\n0.750000 0.276437 0.347204 Th\n0.250000 0.239341 0.558621 Se\n0.750000 0.760659 0.441379 Se\n0.250000 0.519092 0.178565 Se\n0.750000 0.480908 0.821435 Se\n0.250000 0.109833 0.169836 Se\n0.750000 0.890167 0.830164 Se\n",
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{
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{
"id": "mp-721469",
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"structure_string": "Rb4 S2\n1.0\n2.780225 -4.815490 0.000000\n2.780225 4.815490 0.000000\n0.000000 0.000000 7.756746\nRb S\n4 2\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.333333 0.666667 0.750000 Rb\n0.666667 0.333333 0.250000 Rb\n0.333333 0.666667 0.250000 S\n0.666667 0.333333 0.750000 S\n",
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},
{
"id": "mp-1104158",
"created_at": "2022-09-04T14:48:05.855255Z",
"structure_string": "Pr9 Rh6\n1.0\n6.213265 -4.473960 0.000000\n6.213265 4.473960 0.000000\n2.991718 0.000000 7.047737\nPr Rh\n9 6\ndirect\n0.000000 0.000000 0.000000 Pr\n0.796615 0.796615 0.796615 Pr\n0.203385 0.203385 0.203385 Pr\n0.165269 0.392971 0.664013 Pr\n0.664013 0.165269 0.392971 Pr\n0.392971 0.664013 0.165269 Pr\n0.834731 0.607029 0.335987 Pr\n0.335987 0.834731 0.607029 Pr\n0.607029 0.335987 0.834731 Pr\n0.956441 0.163392 0.589525 Rh\n0.589525 0.956441 0.163392 Rh\n0.163392 0.589525 0.956441 Rh\n0.043559 0.836608 0.410475 Rh\n0.410475 0.043559 0.836608 Rh\n0.836608 0.410475 0.043559 Rh\n",
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"density": 7.991115988709086,
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"formula_full": "Pr9 Rh6",
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},
{
"id": "mp-1175188",
"created_at": "2022-09-04T14:48:05.855454Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.466910 7.758921 0.000000\n-1.466910 7.758921 0.000000\n0.000000 3.680167 9.666018\nLi Mn Co O\n7 2 3 12\ndirect\n0.495555 0.495555 0.726308 Li\n0.499006 0.499006 0.271060 Li\n0.167987 0.167987 0.575366 Li\n0.172028 0.172028 0.097120 Li\n0.834659 0.834659 0.912029 Li\n0.833043 0.833043 0.417596 Li\n0.000400 0.000400 0.499272 Li\n0.999085 0.999085 0.001016 Mn\n0.669063 0.669063 0.832648 Mn\n0.652058 0.652058 0.350001 Co\n0.346330 0.346330 0.647978 Co\n0.324269 0.324269 0.178172 Co\n0.430231 0.430231 0.961388 O\n0.407900 0.407900 0.466411 O\n0.090624 0.090624 0.806850 O\n0.088595 0.088595 0.291215 O\n0.759152 0.759152 0.120624 O\n0.746432 0.746432 0.648338 O\n0.590049 0.590049 0.533481 O\n0.576778 0.576778 0.026941 O\n0.252404 0.252404 0.362119 O\n0.235809 0.235809 0.875703 O\n0.908632 0.908632 0.712026 O\n0.919910 0.919910 0.186337 O\n",
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"elements": [
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.60344596,
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"spacegroup": 8
},
{
"id": "mp-1219948",
"created_at": "2022-09-04T14:48:05.857132Z",
"structure_string": "Ni4 Se4 S4\n1.0\n5.789356 0.000000 0.000000\n0.000000 5.789356 0.000000\n0.000000 0.000000 5.789356\nNi Se S\n4 4 4\ndirect\n0.510497 0.489503 0.989503 Ni\n0.489503 0.989503 0.510497 Ni\n0.989503 0.510497 0.489503 Ni\n0.010497 0.010497 0.010497 Ni\n0.882012 0.117988 0.617988 Se\n0.117988 0.617988 0.882012 Se\n0.617988 0.882012 0.117988 Se\n0.382012 0.382012 0.382012 Se\n0.113172 0.886828 0.386828 S\n0.886828 0.386828 0.113172 S\n0.386828 0.113172 0.886828 S\n0.613172 0.613172 0.613172 S\n",
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"volume": 194.0397776424972,
"volume_molar": 9.737790450018492,
"formula_full": "Ni4 Se4 S4",
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{
"id": "mp-772554",
"created_at": "2022-09-04T14:48:05.859670Z",
"structure_string": "Li4 Nb3 V5 O16\n1.0\n6.062467 0.004308 0.061465\n-3.027512 5.243630 -0.000318\n0.100986 0.057778 9.854693\nLi Nb V O\n4 3 5 16\ndirect\n0.332983 0.666513 0.898292 Li\n0.016838 0.008431 0.994609 Li\n0.018159 0.009084 0.494593 Li\n0.669125 0.334603 0.386735 Li\n0.660992 0.830545 0.214905 Nb\n0.821969 0.649009 0.713810 Nb\n0.822010 0.173068 0.713804 Nb\n0.169687 0.828460 0.213371 V\n0.321219 0.660619 0.485505 V\n0.169747 0.341186 0.213369 V\n0.345438 0.172737 0.710954 V\n0.658331 0.329182 0.993665 V\n0.155119 0.823443 0.599480 O\n0.036775 0.518387 0.334085 O\n0.346703 0.673355 0.100416 O\n0.993633 0.996779 0.312546 O\n0.994849 0.997475 0.810783 O\n0.155132 0.331714 0.599490 O\n0.481212 0.958964 0.341060 O\n0.481185 0.522249 0.341049 O\n0.327515 0.163726 0.102816 O\n0.672645 0.836336 0.601335 O\n0.526140 0.489013 0.844342 O\n0.526139 0.037178 0.844334 O\n0.671692 0.335848 0.586914 O\n0.830575 0.672078 0.102921 O\n0.963500 0.481803 0.849732 O\n0.830683 0.158517 0.102927 O\n",
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{
"id": "mp-567510",
"created_at": "2022-09-04T14:48:05.861807Z",
"structure_string": "Ba1 Sn2\n1.0\n2.382492 -4.126597 0.000000\n2.382492 4.126597 0.000000\n0.000000 0.000000 5.608363\nBa Sn\n1 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.896368 Sn\n0.333333 0.666667 0.103632 Sn\n",
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{
"id": "mp-752601",
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"structure_string": "Na2 Mn6 O8\n1.0\n-1.537357 4.653371 2.348776\n4.653370 -1.537350 2.348766\n3.097595 3.097588 -4.673206\nNa Mn O\n2 6 8\ndirect\n0.000165 0.000070 0.499935 Na\n0.000165 0.000069 0.999935 Na\n0.500096 0.500093 0.499885 Mn\n0.001687 0.500073 0.751548 Mn\n0.998516 0.499950 0.248416 Mn\n0.500096 0.500055 0.999887 Mn\n0.500122 0.001610 0.251580 Mn\n0.500077 0.998480 0.748323 Mn\n0.728830 0.270602 0.999833 O\n0.729733 0.271504 0.499868 O\n0.271612 0.729620 0.999865 O\n0.270708 0.728723 0.499833 O\n0.275909 0.275854 0.775664 O\n0.275973 0.275798 0.275675 O\n0.724390 0.724340 0.724113 O\n0.724458 0.724278 0.224127 O\n",
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{
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"structure_string": "Tb2 Hf2 O8\n1.0\n5.267711 3.745200 0.000000\n-5.267711 3.745200 0.000000\n0.000000 3.684464 3.894197\nTb Hf O\n2 2 8\ndirect\n0.374052 0.625948 0.750000 Tb\n0.625948 0.374052 0.250000 Tb\n0.114501 0.885499 0.250000 Hf\n0.885499 0.114501 0.750000 Hf\n0.577213 0.026721 0.706656 O\n0.784188 0.736913 0.709386 O\n0.263087 0.215812 0.790614 O\n0.026721 0.577213 0.206656 O\n0.973279 0.422787 0.793344 O\n0.736913 0.784188 0.209386 O\n0.215812 0.263087 0.290614 O\n0.422787 0.973279 0.293344 O\n",
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"formula_full": "Tb2 Hf2 O8",
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"formula_anonymous": "ABC4",
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{
"id": "mp-550474",
"created_at": "2022-09-04T14:48:05.864530Z",
"structure_string": "Li4 C1 O4\n1.0\n3.771305 -2.778474 0.000000\n3.771305 2.778474 0.000000\n1.724290 0.000000 4.355397\nLi C O\n4 1 4\ndirect\n0.428764 0.946273 0.428764 Li\n0.946273 0.428764 0.428764 Li\n0.428764 0.428764 0.946273 Li\n0.817268 0.817268 0.817268 Li\n0.039879 0.039879 0.039879 C\n0.851568 0.270687 0.851568 O\n0.173569 0.173569 0.173569 O\n0.270687 0.851568 0.851568 O\n0.851568 0.851568 0.270687 O\n",
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{
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"structure_string": "Ca2 Br2 F1\n1.0\n5.007721 0.000000 0.000000\n0.000000 5.007721 0.000000\n0.000000 0.000000 13.320661\nCa Br F\n2 2 1\ndirect\n0.500000 0.500000 0.161508 Ca\n0.500000 0.500000 0.838492 Ca\n0.500000 0.500000 0.647246 Br\n0.500000 0.500000 0.352754 Br\n0.500000 0.500000 0.000000 F\n",
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]
}