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{
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{
"id": "mp-771947",
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"structure_string": "Mn5 Fe1 P6 O24\n1.0\n7.466592 -4.287295 0.000000\n7.466592 4.287295 0.000000\n5.004841 0.000000 7.005888\nMn Fe P O\n5 1 6 24\ndirect\n0.998952 0.998952 0.998952 Mn\n0.356601 0.356601 0.356601 Mn\n0.500418 0.500418 0.500418 Mn\n0.143810 0.143810 0.143810 Mn\n0.643885 0.643885 0.643885 Mn\n0.855477 0.855477 0.855477 Fe\n0.041320 0.457047 0.749455 P\n0.457047 0.749455 0.041320 P\n0.749455 0.041320 0.457047 P\n0.251069 0.962676 0.539245 P\n0.539245 0.251069 0.962676 P\n0.962676 0.539245 0.251069 P\n0.486844 0.698078 0.880339 O\n0.698078 0.880339 0.486844 O\n0.880339 0.486844 0.698078 O\n0.059563 0.261029 0.914847 O\n0.012254 0.616177 0.801877 O\n0.237777 0.440508 0.579549 O\n0.261029 0.914847 0.059563 O\n0.440508 0.579549 0.237777 O\n0.198914 0.990458 0.379425 O\n0.579549 0.237777 0.440508 O\n0.087692 0.945724 0.734330 O\n0.379425 0.198914 0.990458 O\n0.616177 0.801877 0.012254 O\n0.914847 0.059563 0.261029 O\n0.418757 0.766938 0.553569 O\n0.801877 0.012254 0.616177 O\n0.553569 0.418757 0.766938 O\n0.734330 0.087692 0.945724 O\n0.766938 0.553569 0.418757 O\n0.990458 0.379425 0.198914 O\n0.945724 0.734330 0.087692 O\n0.125406 0.503928 0.306064 O\n0.306064 0.125406 0.503928 O\n0.503928 0.306064 0.125406 O\n",
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{
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"structure_string": "Mg3 Sn3\n1.0\n1.698311 -7.879859 0.000000\n1.698311 7.879859 0.000000\n0.000000 0.000000 5.590434\nMg Sn\n3 3\ndirect\n0.000074 0.999926 0.000000 Mg\n0.665563 0.334437 0.000000 Mg\n0.110984 0.889016 0.500000 Mg\n0.334901 0.665099 0.000000 Sn\n0.451966 0.548034 0.500000 Sn\n0.769845 0.230155 0.500000 Sn\n",
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"formula_full": "Mg3 Sn3",
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},
{
"id": "mp-4895",
"created_at": "2022-09-04T14:39:20.553714Z",
"structure_string": "U2 Te2 As2\n1.0\n-2.083683 2.083683 8.603804\n2.083683 -2.083683 8.603804\n2.083683 2.083683 -8.603804\nU Te As\n2 2 2\ndirect\n0.118252 0.118252 0.000000 U\n0.881748 0.881748 0.000000 U\n0.314498 0.314498 0.000000 Te\n0.685502 0.685502 0.000000 Te\n0.000000 0.500000 0.500000 As\n0.500000 0.000000 0.500000 As\n",
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},
{
"id": "mp-1202117",
"created_at": "2022-09-04T14:39:20.564603Z",
"structure_string": "Li2 Cu4 B2 P4 H4 O20\n1.0\n0.000000 -4.827701 0.000000\n-7.785930 2.413850 0.217640\n0.104529 0.000000 -9.795888\nLi Cu B P H O\n2 4 2 4 4 20\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.853937 0.293075 0.730361 Cu\n0.560862 0.706925 0.769639 Cu\n0.146063 0.706925 0.269639 Cu\n0.439138 0.293075 0.230361 Cu\n0.282192 0.000000 0.750000 B\n0.717808 0.000000 0.250000 B\n0.323681 0.285221 0.911479 P\n0.038461 0.714779 0.588521 P\n0.676319 0.714779 0.088521 P\n0.961539 0.285221 0.411479 P\n0.417859 0.148424 0.588867 H\n0.269436 0.851576 0.911133 H\n0.582141 0.851576 0.411133 H\n0.730564 0.148424 0.088867 H\n0.155362 0.104628 0.842396 O\n0.050735 0.895372 0.657604 O\n0.844638 0.895372 0.157604 O\n0.949265 0.104628 0.342396 O\n0.654812 0.316217 0.903533 O\n0.338595 0.683783 0.596467 O\n0.345188 0.683783 0.096467 O\n0.661405 0.316217 0.403533 O\n0.218966 0.419834 0.833595 O\n0.799133 0.580166 0.666405 O\n0.781034 0.580166 0.166405 O\n0.200867 0.419834 0.333595 O\n0.224951 0.292758 0.060196 O\n0.932193 0.707242 0.439804 O\n0.775049 0.707242 0.939804 O\n0.067807 0.292758 0.560196 O\n0.512402 0.106112 0.662560 O\n0.406290 0.893888 0.837440 O\n0.487598 0.893888 0.337440 O\n0.593710 0.106112 0.162560 O\n",
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"formula_full": "Li2 Cu4 B2 P4 H4 O20",
"formula_reduced": "LiCu2BP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -242.95542921,
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"spacegroup": 15
},
{
"id": "mp-582024",
"created_at": "2022-09-04T14:39:20.575254Z",
"structure_string": "Cs12 Cu8 Cl20\n1.0\n9.478263 0.000000 0.000000\n0.000000 10.636288 0.000000\n0.000000 0.000000 13.302946\nCs Cu Cl\n12 8 20\ndirect\n0.538663 0.513182 0.821040 Cs\n0.461337 0.486818 0.178960 Cs\n0.961337 0.013182 0.321040 Cs\n0.038663 0.986818 0.678960 Cs\n0.392652 0.750000 0.454014 Cs\n0.038663 0.513182 0.678960 Cs\n0.607348 0.250000 0.545986 Cs\n0.461337 0.013182 0.178960 Cs\n0.892652 0.750000 0.045986 Cs\n0.961337 0.486818 0.321040 Cs\n0.107348 0.250000 0.954014 Cs\n0.538663 0.986818 0.821040 Cs\n0.264858 0.250000 0.362761 Cu\n0.292275 0.750000 0.048966 Cu\n0.235142 0.750000 0.862761 Cu\n0.792275 0.750000 0.451034 Cu\n0.735142 0.750000 0.637239 Cu\n0.707725 0.250000 0.951034 Cu\n0.764858 0.250000 0.137239 Cu\n0.207725 0.250000 0.548966 Cu\n0.679246 0.250000 0.293139 Cl\n0.814713 0.066841 0.059089 Cl\n0.803057 0.250000 0.797299 Cl\n0.820754 0.750000 0.793139 Cl\n0.023464 0.750000 0.489176 Cl\n0.696943 0.750000 0.297299 Cl\n0.685287 0.566841 0.559089 Cl\n0.179246 0.250000 0.206861 Cl\n0.320754 0.750000 0.706861 Cl\n0.196943 0.750000 0.202701 Cl\n0.314713 0.433159 0.440911 Cl\n0.476536 0.250000 0.989176 Cl\n0.185287 0.933159 0.940911 Cl\n0.814713 0.433159 0.059089 Cl\n0.314713 0.066841 0.440911 Cl\n0.523464 0.750000 0.010824 Cl\n0.976536 0.250000 0.510824 Cl\n0.185287 0.566841 0.940911 Cl\n0.685287 0.933159 0.559089 Cl\n0.303057 0.250000 0.702701 Cl\n",
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"volume": 1341.1170122771282,
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"formula_full": "Cs12 Cu8 Cl20",
"formula_reduced": "Cs3Cu2Cl5",
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{
"id": "mp-1212259",
"created_at": "2022-09-04T14:39:20.501364Z",
"structure_string": "K4 Be4 Co2 O12 F16\n1.0\n-5.793113 0.000000 1.479646\n0.157200 0.000000 -8.134076\n0.000000 -11.400819 0.000000\nK Be Co O F\n4 4 2 12 16\ndirect\n0.856584 0.615233 0.149558 K\n0.143416 0.384767 0.850442 K\n0.143416 0.884767 0.649558 K\n0.856584 0.115233 0.350442 K\n0.747780 0.600029 0.850244 Be\n0.252220 0.399971 0.149756 Be\n0.252220 0.899971 0.350244 Be\n0.747780 0.100029 0.649756 Be\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.777174 0.995822 0.935543 O\n0.222826 0.004178 0.064457 O\n0.222826 0.504178 0.435543 O\n0.777174 0.495822 0.564457 O\n0.455177 0.651669 0.606040 O\n0.544823 0.348331 0.393960 O\n0.544823 0.848331 0.106040 O\n0.455177 0.151669 0.893960 O\n0.339837 0.852032 0.897233 O\n0.660163 0.147968 0.102767 O\n0.660163 0.647968 0.397233 O\n0.339837 0.352032 0.602767 O\n0.915722 0.592404 0.747139 F\n0.084278 0.407596 0.252861 F\n0.084278 0.907596 0.247139 F\n0.915722 0.092404 0.752861 F\n0.871511 0.754698 0.934896 F\n0.128489 0.245302 0.065104 F\n0.128489 0.745302 0.434896 F\n0.871511 0.254698 0.565104 F\n0.716878 0.940699 0.570728 F\n0.283122 0.059301 0.429272 F\n0.283122 0.559301 0.070728 F\n0.716878 0.440699 0.929272 F\n0.517438 0.627765 0.802558 F\n0.482562 0.372235 0.197442 F\n0.482562 0.872235 0.302558 F\n0.517438 0.127765 0.697442 F\n",
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"formula_full": "K4 Be4 Co2 O12 F16",
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{
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"structure_string": "Nb10 Ga6\n1.0\n-5.282356 5.282356 2.534878\n5.282356 -5.282356 2.534878\n5.282356 5.282356 -2.534878\nNb Ga\n10 6\ndirect\n0.750000 0.250000 0.500000 Nb\n0.250000 0.750000 0.500000 Nb\n0.077802 0.766754 0.844556 Nb\n0.766754 0.922198 0.688952 Nb\n0.233246 0.077802 0.311048 Nb\n0.922198 0.233246 0.155444 Nb\n0.266754 0.577802 0.844556 Nb\n0.733246 0.422198 0.155444 Nb\n0.422198 0.266754 0.688952 Nb\n0.577802 0.733246 0.311048 Nb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.165910 0.334090 0.500000 Ga\n0.334090 0.834090 0.168180 Ga\n0.665910 0.165910 0.831820 Ga\n0.834090 0.665910 0.500000 Ga\n",
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{
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"structure_string": "In2 Ni7 B1\n1.0\n4.118887 0.000000 0.000000\n0.000000 4.118887 0.000000\n0.000000 0.000000 8.191630\nIn Ni B\n2 7 1\ndirect\n0.000000 0.000000 0.998088 In\n0.000000 0.000000 0.501912 In\n0.500000 0.500000 0.027425 Ni\n0.500000 0.500000 0.472575 Ni\n0.500000 0.000000 0.250000 Ni\n0.500000 0.000000 0.750000 Ni\n0.000000 0.500000 0.250000 Ni\n0.000000 0.500000 0.750000 Ni\n0.500000 0.500000 0.750000 Ni\n0.500000 0.500000 0.250000 B\n",
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{
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"structure_string": "Mg10 Si12\n1.0\n1.980685 14.443456 0.000000\n-1.980685 14.443456 0.000000\n0.000000 0.627801 7.080855\nMg Si\n10 12\ndirect\n0.078448 0.078448 0.743527 Mg\n0.832128 0.832128 0.031687 Mg\n0.961663 0.961663 0.271523 Mg\n0.247942 0.247942 0.860923 Mg\n0.656218 0.656218 0.903690 Mg\n0.537432 0.537432 0.076694 Mg\n0.354644 0.354644 0.734360 Mg\n0.289453 0.289453 0.342246 Mg\n0.615970 0.615970 0.413102 Mg\n0.498460 0.498460 0.592273 Mg\n0.048504 0.048504 0.373965 Si\n0.106099 0.106099 0.111613 Si\n0.797413 0.797413 0.649464 Si\n0.857635 0.857635 0.385259 Si\n0.409639 0.409639 0.422526 Si\n0.173157 0.173157 0.592620 Si\n0.732303 0.732303 0.166188 Si\n0.428064 0.428064 0.988923 Si\n0.983516 0.983516 0.897501 Si\n0.181892 0.181892 0.223657 Si\n0.722637 0.722637 0.533242 Si\n0.922834 0.922834 0.685018 Si\n",
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{
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"elements": [
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],
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"formula_full": "Ba2 Sr2 Eu2 Bi2 O12",
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{
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"structure_string": "Li8 Co10 Sn2 O24\n1.0\n2.554739 4.444038 -0.432472\n-5.078015 -0.030896 0.214479\n1.708044 2.956676 19.548388\nLi Co Sn O\n8 10 2 24\ndirect\n0.208134 0.336634 0.370411 Li\n0.715929 0.345333 0.869651 Li\n0.632432 0.338972 0.129866 Li\n0.128685 0.338108 0.630053 Li\n0.871392 0.664654 0.370541 Li\n0.371269 0.661318 0.870934 Li\n0.294247 0.667378 0.128801 Li\n0.788058 0.661131 0.629798 Li\n0.748655 0.997664 0.750098 Co\n0.584985 0.666871 0.249622 Co\n0.083285 0.666535 0.750041 Co\n0.918349 0.333127 0.249684 Co\n0.416512 0.333220 0.750063 Co\n0.250151 0.999998 0.250067 Co\n0.831212 0.666735 0.500117 Co\n0.332757 0.665155 0.999920 Co\n0.667881 0.334861 0.999662 Co\n0.164842 0.333523 0.500202 Co\n0.995843 0.997487 0.000148 Sn\n0.503167 0.000407 0.500039 Sn\n0.912413 0.000188 0.298120 O\n0.408564 0.996049 0.797771 O\n0.589571 0.000028 0.201854 O\n0.086941 0.995369 0.702455 O\n0.331301 0.989027 0.053303 O\n0.825562 0.998921 0.557617 O\n0.170437 0.002042 0.445172 O\n0.661880 0.992677 0.943998 O\n0.637270 0.649644 0.057981 O\n0.137558 0.649881 0.556202 O\n0.519727 0.655073 0.442588 O\n0.008720 0.650387 0.942682 O\n0.990597 0.350908 0.056389 O\n0.486204 0.348787 0.556718 O\n0.863849 0.346098 0.442649 O\n0.358559 0.357499 0.945069 O\n0.298787 0.334425 0.198012 O\n0.780392 0.359930 0.699413 O\n0.963894 0.664606 0.198102 O\n0.417152 0.643847 0.699543 O\n0.536252 0.336502 0.301651 O\n0.079991 0.360630 0.800826 O\n0.200187 0.663849 0.301715 O\n0.726409 0.644523 0.800454 O\n",
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"volume": 446.08165942912086,
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"formula_full": "Li8 Co10 Sn2 O24",
"formula_reduced": "Li4Co5SnO12",
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"updated_at": "2021-11-28T01:34:29.390000Z",
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},
{
"id": "mp-1034107",
"created_at": "2022-09-04T14:39:20.540578Z",
"structure_string": "Rb1 Mg14 Sb1 O16\n1.0\n8.758596 0.000000 0.000000\n0.000000 8.891654 0.000000\n0.000000 0.000000 4.523985\nRb Mg Sb O\n1 14 1 16\ndirect\n-0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.238686 0.500000 Mg\n-0.000000 0.761314 0.500000 Mg\n0.500000 0.247527 0.500000 Mg\n0.500000 0.752473 0.500000 Mg\n0.255908 0.000000 0.500000 Mg\n0.261202 0.500000 0.500000 Mg\n0.744092 0.000000 0.500000 Mg\n0.738798 0.500000 0.500000 Mg\n0.260715 0.243724 0.000000 Mg\n0.260715 0.756276 0.000000 Mg\n0.739285 0.243724 0.000000 Mg\n0.739285 0.756276 -0.000000 Mg\n-0.000000 0.500000 0.000000 Sb\n0.281439 0.000000 0.000000 O\n0.266087 0.500000 0.000000 O\n0.718561 0.000000 0.000000 O\n0.733913 0.500000 0.000000 O\n0.249908 0.251216 0.500000 O\n0.249908 0.748784 0.500000 O\n0.750092 0.251216 0.500000 O\n0.750092 0.748784 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.265101 -0.000000 O\n-0.000000 0.734899 0.000000 O\n0.500000 0.255892 0.000000 O\n0.500000 0.744108 0.000000 O\n",
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],
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"formula_full": "Rb1 Mg14 Sb1 O16",
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]
}