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{
"id": "mp-1175713",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.828364 0.000000 0.000000\n1.457137 6.456512 0.000000\n1.432862 0.200748 7.669587\nLi Mn Co O\n9 2 5 16\ndirect\n0.563204 0.623368 0.127263 Li\n0.688810 0.867102 0.384586 Li\n0.436796 0.376632 0.872737 Li\n0.311190 0.132898 0.615414 Li\n0.184744 0.863524 0.384727 Li\n0.062895 0.620362 0.135440 Li\n0.937105 0.379638 0.864560 Li\n0.815256 0.136476 0.615273 Li\n0.000000 0.500000 0.500000 Li\n0.749877 0.999238 0.001030 Mn\n0.250123 0.000762 0.998970 Mn\n0.874374 0.264123 0.260346 Co\n0.125626 0.735877 0.739654 Co\n0.365221 0.257796 0.262027 Co\n0.500000 0.500000 0.500000 Co\n0.634779 0.742204 0.737973 Co\n0.473270 0.945563 0.163471 O\n0.595176 0.194809 0.433968 O\n0.341444 0.715257 0.925661 O\n0.220594 0.451582 0.689593 O\n0.104762 0.178884 0.418514 O\n0.973268 0.946019 0.164845 O\n0.838561 0.710458 0.932112 O\n0.702544 0.450708 0.684737 O\n0.658556 0.284743 0.074339 O\n0.779406 0.548418 0.310407 O\n0.526730 0.054437 0.836529 O\n0.404824 0.805191 0.566032 O\n0.297456 0.549292 0.315263 O\n0.161439 0.289542 0.067888 O\n0.026732 0.053981 0.835155 O\n0.895238 0.821116 0.581486 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1213663",
"created_at": "2022-09-04T14:43:55.737406Z",
"structure_string": "Cs2 Lu2 S4 O16\n1.0\n0.000000 -4.539744 0.000000\n-9.500341 0.000000 0.703892\n-0.239868 0.000000 -8.232810\nCs Lu S O\n2 2 4 16\ndirect\n0.426601 0.500000 0.750000 Cs\n0.573399 0.500000 0.250000 Cs\n0.542545 0.000000 0.750000 Lu\n0.457455 0.000000 0.250000 Lu\n0.961492 0.803617 0.465696 S\n0.038508 0.196383 0.534304 S\n0.961492 0.196383 0.034304 S\n0.038508 0.803617 0.965696 S\n0.774174 0.838455 0.322566 O\n0.225826 0.161545 0.677434 O\n0.774174 0.161545 0.177434 O\n0.225826 0.838455 0.822566 O\n0.938495 0.657684 0.949680 O\n0.061505 0.342316 0.050320 O\n0.938495 0.342316 0.550320 O\n0.061505 0.657684 0.449680 O\n0.777969 0.901604 0.972350 O\n0.222031 0.098396 0.027650 O\n0.777969 0.098396 0.527650 O\n0.222031 0.901604 0.472350 O\n0.775858 0.825297 0.614720 O\n0.224142 0.174703 0.385280 O\n0.775858 0.174703 0.885280 O\n0.224142 0.825297 0.114720 O\n",
"nsites": 24,
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"volume": 355.84031360132576,
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"formula_full": "Cs2 Lu2 S4 O16",
"formula_reduced": "CsLu(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -166.90652558,
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"updated_at": "2021-11-28T01:36:25.011000Z",
"spacegroup": 13
},
{
"id": "mp-1212506",
"created_at": "2022-09-04T14:43:55.741092Z",
"structure_string": "H2 C4 N4 O8\n1.0\n4.099955 0.000000 0.000000\n0.000000 9.682617 0.000000\n0.000000 0.000000 10.790704\nH C N O\n2 4 4 8\ndirect\n0.178599 0.000000 0.500000 H\n0.821401 0.500000 0.000000 H\n0.068900 0.170651 0.041709 C\n0.068900 0.829349 0.958291 C\n0.931100 0.329349 0.541709 C\n0.931100 0.670651 0.458291 C\n0.424952 0.382843 0.226028 N\n0.424952 0.617157 0.773972 N\n0.575048 0.117157 0.726028 N\n0.575048 0.882843 0.273972 N\n0.156248 0.776576 0.050647 O\n0.156248 0.223424 0.949353 O\n0.843752 0.723424 0.550647 O\n0.843752 0.276576 0.449353 O\n0.981539 0.116831 0.133827 O\n0.981539 0.883169 0.866173 O\n0.018461 0.383169 0.633827 O\n0.018461 0.616831 0.366173 O\n",
"nsites": 18,
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"elements": [
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],
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"formula_full": "H2 C4 N4 O8",
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"spacegroup": 18
},
{
"id": "mp-1191720",
"created_at": "2022-09-04T14:44:00.610005Z",
"structure_string": "Tl4 Ag4 Te4 O12\n1.0\n-2.637234 5.655915 7.657970\n2.637234 -5.655915 7.657970\n2.637234 5.655915 -7.657970\nTl Ag Te O\n4 4 4 12\ndirect\n0.282068 0.395678 0.865973 Tl\n0.717932 0.583905 0.113610 Tl\n0.470295 0.083905 0.365973 Tl\n0.529705 0.895678 0.613610 Tl\n0.138470 0.757984 0.386179 Ag\n0.861530 0.247709 0.619514 Ag\n0.628196 0.747709 0.886179 Ag\n0.371804 0.257984 0.119514 Ag\n0.027955 0.911854 0.153231 Te\n0.972045 0.125276 0.883899 Te\n0.241377 0.625276 0.653231 Te\n0.758623 0.411854 0.383899 Te\n0.882210 0.746704 0.085963 O\n0.117790 0.203753 0.864494 O\n0.339259 0.703753 0.585963 O\n0.660741 0.246704 0.364494 O\n0.196785 0.853986 0.259891 O\n0.803215 0.063106 0.657201 O\n0.405905 0.563106 0.759891 O\n0.594095 0.353986 0.157201 O\n0.035432 0.275982 0.520294 O\n0.964568 0.484862 0.240551 O\n0.244312 0.984862 0.020294 O\n0.755688 0.775982 0.740551 O\n",
"nsites": 24,
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"elements": [
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"Ag",
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],
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"density": 7.09201979069776,
"density_atomic": 0.05252741752270876,
"volume": 456.90424414305676,
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"formula_full": "Tl4 Ag4 Te4 O12",
"formula_reduced": "TlAgTeO3",
"formula_anonymous": "ABCD3",
"energy": -118.86115544999998,
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},
{
"id": "mp-558651",
"created_at": "2022-09-04T14:43:54.786517Z",
"structure_string": "Ba8 Mn4 As8 O32\n1.0\n9.340741 0.000000 0.000000\n0.000000 5.609423 0.000000\n0.000000 5.481139 16.905091\nBa Mn As O\n8 4 8 32\ndirect\n0.336605 0.523753 0.731206 Ba\n0.697813 0.689675 0.520648 Ba\n0.163395 0.523753 0.231206 Ba\n0.836605 0.476247 0.768794 Ba\n0.663395 0.476247 0.268794 Ba\n0.197813 0.310325 0.979352 Ba\n0.302187 0.310325 0.479352 Ba\n0.802187 0.689675 0.020648 Ba\n0.979847 0.094258 0.636645 Mn\n0.020153 0.905742 0.363355 Mn\n0.479847 0.905742 0.863355 Mn\n0.520153 0.094258 0.136645 Mn\n0.395844 0.915497 0.336110 As\n0.895844 0.084503 0.163890 As\n0.095469 0.678348 0.575716 As\n0.404531 0.678348 0.075716 As\n0.595469 0.321652 0.924284 As\n0.904531 0.321652 0.424284 As\n0.604156 0.084503 0.663890 As\n0.104156 0.915497 0.836110 As\n0.711719 0.117454 0.900526 O\n0.969130 0.266706 0.076132 O\n0.469130 0.733294 0.423868 O\n0.494365 0.876844 0.258323 O\n0.607011 0.297435 0.022249 O\n0.070488 0.255108 0.391743 O\n0.107011 0.702565 0.477751 O\n0.929512 0.744892 0.608257 O\n0.892989 0.297435 0.522249 O\n0.273002 0.798470 0.827391 O\n0.644350 0.624249 0.869944 O\n0.108366 0.227476 0.832179 O\n0.608366 0.772524 0.667821 O\n0.211719 0.882546 0.599474 O\n0.005635 0.876844 0.758323 O\n0.144350 0.375751 0.630056 O\n0.030870 0.733294 0.923868 O\n0.891634 0.772524 0.167821 O\n0.773002 0.201530 0.672609 O\n0.726998 0.201530 0.172609 O\n0.788281 0.117454 0.400526 O\n0.505635 0.123156 0.741677 O\n0.392989 0.702565 0.977751 O\n0.855650 0.624249 0.369944 O\n0.226998 0.798470 0.327391 O\n0.994365 0.123156 0.241677 O\n0.530870 0.266706 0.576132 O\n0.570488 0.744892 0.108257 O\n0.391634 0.227476 0.332179 O\n0.288281 0.882546 0.099474 O\n0.429512 0.255108 0.891743 O\n0.355650 0.375751 0.130056 O\n",
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],
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"volume": 885.7619779895323,
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"formula_full": "Ba8 Mn4 As8 O32",
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"energy": -375.48730896,
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"updated_at": "2021-11-28T01:36:24.154000Z",
"spacegroup": 14
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{
"id": "mp-1033371",
"created_at": "2022-09-04T14:43:55.789180Z",
"structure_string": "Mg6 Nb1 Cr1 O8\n1.0\n8.996177 0.000000 0.000000\n0.000000 4.294702 0.000000\n0.000000 0.000000 4.294702\nMg Nb Cr O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.254994 0.000000 0.500000 Mg\n0.745006 0.000000 0.500000 Mg\n0.254994 0.500000 0.000000 Mg\n0.745006 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.000000 Cr\n0.248776 0.000000 0.000000 O\n0.751224 0.000000 0.000000 O\n0.249321 0.500000 0.500000 O\n0.750679 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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],
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{
"id": "mp-504340",
"created_at": "2022-09-04T14:43:55.308913Z",
"structure_string": "Li2 Sb2 P8 O24\n1.0\n14.207999 0.000000 0.000000\n0.000000 5.570177 0.000000\n0.000000 0.787348 7.462454\nLi Sb P O\n2 2 8 24\ndirect\n0.502818 0.681306 0.891572 Li\n0.002818 0.318694 0.108428 Li\n0.739228 0.514216 0.483806 Sb\n0.239228 0.485784 0.516194 Sb\n0.883628 0.994518 0.563737 P\n0.097852 0.968875 0.566168 P\n0.670145 0.884775 0.084988 P\n0.315989 0.778555 0.112691 P\n0.815989 0.221445 0.887309 P\n0.170145 0.115225 0.915012 P\n0.597852 0.031125 0.433832 P\n0.383628 0.005482 0.436263 P\n0.260608 0.947136 0.962723 O\n0.117165 0.950967 0.776882 O\n0.606548 0.870351 0.929122 O\n0.359258 0.983455 0.230337 O\n0.492720 0.927341 0.453013 O\n0.657685 0.839173 0.537370 O\n0.332702 0.817981 0.559977 O\n0.873588 0.733265 0.531437 O\n0.102810 0.717197 0.510300 O\n0.705640 0.654942 0.187001 O\n0.393990 0.660357 0.023339 O\n0.246778 0.622091 0.227071 O\n0.746778 0.377909 0.772929 O\n0.893990 0.339643 0.976661 O\n0.205640 0.345058 0.812999 O\n0.602810 0.282803 0.489700 O\n0.373588 0.266735 0.468563 O\n0.832702 0.182019 0.440023 O\n0.157685 0.160827 0.462630 O\n0.992720 0.072659 0.546987 O\n0.859258 0.016545 0.769663 O\n0.106548 0.129649 0.070878 O\n0.617165 0.049033 0.223118 O\n0.760608 0.052864 0.037277 O\n",
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"formula_full": "Li2 Sb2 P8 O24",
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{
"id": "mp-1032324",
"created_at": "2022-09-04T14:43:55.255996Z",
"structure_string": "Ba1 Mg6 Cu1 O8\n1.0\n9.301066 0.000000 0.000000\n0.000000 4.515092 0.000000\n0.000000 0.000000 4.515092\nBa Mg Cu O\n1 6 1 8\ndirect\n-0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.278320 -0.000000 0.500000 Mg\n0.721680 0.000000 0.500000 Mg\n0.278320 0.500000 -0.000000 Mg\n0.721680 0.500000 0.000000 Mg\n0.000000 -0.000000 0.000000 Cu\n0.275207 -0.000000 -0.000000 O\n0.724793 0.000000 0.000000 O\n0.282862 0.500000 0.500000 O\n0.717138 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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{
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{
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{
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}