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{
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{
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"structure_string": "Rb8 Co4 O12\n1.0\n2.972585 -6.027939 0.000000\n2.972585 6.027939 0.000000\n0.000000 0.000000 13.345396\nRb Co O\n8 4 12\ndirect\n0.940982 0.059018 0.140449 Rb\n0.863454 0.136546 0.576306 Rb\n0.636546 0.363454 0.076306 Rb\n0.440982 0.559018 0.359551 Rb\n0.059018 0.940982 0.859551 Rb\n0.559018 0.440982 0.640449 Rb\n0.363454 0.636546 0.923694 Rb\n0.136546 0.863454 0.423694 Rb\n0.756562 0.243438 0.329310 Co\n0.256562 0.743438 0.170690 Co\n0.743438 0.256562 0.829310 Co\n0.243438 0.756562 0.670690 Co\n0.471078 0.028922 0.250000 O\n0.028922 0.471078 0.750000 O\n0.899333 0.100667 0.359881 O\n0.668384 0.331616 0.435921 O\n0.331616 0.668384 0.564079 O\n0.168384 0.831616 0.064079 O\n0.831616 0.168384 0.935921 O\n0.399333 0.600667 0.140119 O\n0.600667 0.399333 0.859881 O\n0.100667 0.899333 0.640119 O\n0.971078 0.528922 0.250000 O\n0.528922 0.971078 0.750000 O\n",
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{
"id": "mp-1198176",
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"structure_string": "Nb4 Al8 Se8 Cl32\n1.0\n10.243751 0.000000 0.000000\n0.000000 9.281306 0.000000\n0.000000 8.380851 16.768732\nNb Al Se Cl\n4 8 8 32\ndirect\n0.106536 0.415479 0.558140 Nb\n0.393464 0.415479 0.058140 Nb\n0.893464 0.584521 0.441860 Nb\n0.606536 0.584521 0.941860 Nb\n0.350359 0.107993 0.582368 Al\n0.149641 0.107993 0.082368 Al\n0.649641 0.892007 0.417632 Al\n0.850359 0.892007 0.917632 Al\n0.230242 0.430240 0.738240 Al\n0.269758 0.430240 0.238240 Al\n0.769758 0.569760 0.261760 Al\n0.730242 0.569760 0.761760 Al\n0.010524 0.700416 0.531011 Se\n0.489476 0.700416 0.031011 Se\n0.989476 0.299584 0.468989 Se\n0.510524 0.299584 0.968989 Se\n0.864385 0.307201 0.570823 Se\n0.635615 0.307201 0.070823 Se\n0.135615 0.692799 0.429177 Se\n0.364385 0.692799 0.929177 Se\n0.523738 0.101003 0.644417 Cl\n0.976262 0.101003 0.144417 Cl\n0.476262 0.898997 0.355583 Cl\n0.023738 0.898997 0.855583 Cl\n0.328036 0.936117 0.538866 Cl\n0.171964 0.936117 0.038866 Cl\n0.671964 0.063883 0.461134 Cl\n0.828036 0.063883 0.961134 Cl\n0.172607 0.109225 0.650390 Cl\n0.327393 0.109225 0.150390 Cl\n0.827393 0.890775 0.349610 Cl\n0.672607 0.890775 0.849610 Cl\n0.311972 0.359830 0.487678 Cl\n0.188028 0.359830 0.987678 Cl\n0.688028 0.640170 0.512322 Cl\n0.811972 0.640170 0.012322 Cl\n0.330127 0.232693 0.827281 Cl\n0.169873 0.232693 0.327281 Cl\n0.669873 0.767307 0.172719 Cl\n0.830127 0.767307 0.672719 Cl\n0.039873 0.358072 0.704950 Cl\n0.460127 0.358072 0.204950 Cl\n0.960127 0.641928 0.295050 Cl\n0.539873 0.641928 0.795050 Cl\n0.196461 0.628098 0.762591 Cl\n0.303539 0.628098 0.262591 Cl\n0.803539 0.371902 0.237409 Cl\n0.696461 0.371902 0.737409 Cl\n0.314622 0.498653 0.618207 Cl\n0.185378 0.498653 0.118207 Cl\n0.685378 0.501347 0.381793 Cl\n0.814622 0.501347 0.881793 Cl\n",
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],
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"formula_full": "Nb4 Al8 Se8 Cl32",
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{
"id": "mp-757823",
"created_at": "2022-09-04T14:40:26.156201Z",
"structure_string": "Li4 Ni4 P12 O36\n1.0\n9.357780 0.000000 0.000000\n-3.261775 8.851118 0.000000\n-2.433962 -4.214195 8.278284\nLi Ni P O\n4 4 12 36\ndirect\n0.233164 0.771361 0.734694 Li\n0.926099 0.695619 0.784264 Li\n0.073901 0.304381 0.215736 Li\n0.766836 0.228639 0.265306 Li\n0.666232 0.064681 0.492134 Ni\n0.620622 0.828032 0.691171 Ni\n0.379378 0.171968 0.308829 Ni\n0.333768 0.935319 0.507866 Ni\n0.196157 0.082540 0.920032 P\n0.521418 0.144689 0.894518 P\n0.007329 0.395540 0.645370 P\n0.952010 0.213712 0.844548 P\n0.583597 0.340275 0.709764 P\n0.325968 0.431486 0.591291 P\n0.674032 0.568514 0.408709 P\n0.416403 0.659725 0.290236 P\n0.047990 0.786288 0.155452 P\n0.992671 0.604460 0.354630 P\n0.478582 0.855311 0.105482 P\n0.803843 0.917460 0.079968 P\n0.056452 0.733134 0.997954 O\n0.369332 0.180650 0.907562 O\n0.104609 0.174037 0.845788 O\n0.008803 0.370637 0.802787 O\n0.617213 0.300093 0.859466 O\n0.370031 0.833390 0.952246 O\n0.110468 0.900833 0.801554 O\n0.035412 0.568702 0.675085 O\n0.164181 0.370633 0.627050 O\n0.433639 0.383605 0.713050 O\n0.790638 0.064133 0.698001 O\n0.774553 0.862637 0.904802 O\n0.732615 0.479357 0.730109 O\n0.508913 0.169423 0.551083 O\n0.408251 0.619489 0.647414 O\n0.457205 0.980058 0.740349 O\n0.283332 0.310886 0.421628 O\n0.148155 0.752672 0.497566 O\n0.851845 0.247328 0.502434 O\n0.716668 0.689114 0.578372 O\n0.542795 0.019942 0.259651 O\n0.591749 0.380511 0.352586 O\n0.491087 0.830577 0.448917 O\n0.267385 0.520643 0.269891 O\n0.225447 0.137363 0.095198 O\n0.209362 0.935867 0.301999 O\n0.566361 0.616395 0.286950 O\n0.835819 0.629367 0.372950 O\n0.964588 0.431298 0.324915 O\n0.889532 0.099167 0.198446 O\n0.629969 0.166610 0.047754 O\n0.382787 0.699907 0.140534 O\n0.991197 0.629363 0.197213 O\n0.895391 0.825963 0.154212 O\n0.630668 0.819350 0.092438 O\n0.943548 0.266866 0.002046 O\n",
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{
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{
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{
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{
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{
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"structure_string": "Li4 Mn4 P16 O48\n1.0\n9.245663 0.000000 0.000000\n0.000000 9.445226 0.000000\n0.000000 0.000000 10.219420\nLi Mn P O\n4 4 16 48\ndirect\n0.357465 0.746926 0.172057 Li\n0.857465 0.753074 0.827943 Li\n0.642535 0.246926 0.327943 Li\n0.142535 0.253074 0.672057 Li\n0.001396 0.260122 0.292954 Mn\n0.998604 0.760122 0.207046 Mn\n0.501396 0.239878 0.707046 Mn\n0.498604 0.739878 0.792954 Mn\n0.499628 0.020999 0.979449 P\n0.793685 0.537466 0.392347 P\n0.501479 0.945342 0.388102 P\n0.001479 0.554658 0.611898 P\n0.999628 0.479001 0.020551 P\n0.498521 0.445342 0.111898 P\n0.293685 0.962534 0.607653 P\n0.706315 0.462534 0.892347 P\n0.206315 0.037466 0.107653 P\n0.297417 0.455397 0.891712 P\n0.000372 0.979001 0.479449 P\n0.500372 0.520999 0.520551 P\n0.202583 0.544603 0.391712 P\n0.998521 0.054658 0.888102 P\n0.702583 0.955397 0.608288 P\n0.797417 0.044603 0.108288 P\n0.004636 0.137591 0.450522 O\n0.994393 0.647733 0.728305 O\n0.495364 0.862409 0.950522 O\n0.485468 0.601423 0.121285 O\n0.005607 0.147733 0.771695 O\n0.494393 0.852267 0.271695 O\n0.320012 0.357247 0.775521 O\n0.639893 0.402801 0.024599 O\n0.504636 0.362409 0.549478 O\n0.367812 0.384180 0.018178 O\n0.625132 0.561952 0.420785 O\n0.663692 0.367541 0.780965 O\n0.995364 0.637591 0.049478 O\n0.125132 0.938048 0.579215 O\n0.629082 0.056990 0.075297 O\n0.874868 0.438048 0.920785 O\n0.340476 0.607759 0.876128 O\n0.867812 0.115820 0.981822 O\n0.159524 0.392241 0.376128 O\n0.999850 0.379108 0.135121 O\n0.132188 0.615820 0.518178 O\n0.659524 0.107759 0.623872 O\n0.500150 0.620892 0.635121 O\n0.499850 0.120892 0.864879 O\n0.840476 0.892241 0.123872 O\n0.014532 0.398577 0.621285 O\n0.129082 0.443010 0.924703 O\n0.318840 0.119926 0.625518 O\n0.163692 0.132459 0.219035 O\n0.681160 0.619926 0.874482 O\n0.374868 0.061952 0.079215 O\n0.139893 0.097199 0.975401 O\n0.870918 0.943010 0.575297 O\n0.632188 0.884180 0.481822 O\n0.505607 0.352267 0.228305 O\n0.679988 0.857247 0.724479 O\n0.179988 0.642753 0.275521 O\n0.181160 0.880074 0.125518 O\n0.336308 0.867541 0.719035 O\n0.836308 0.632459 0.280965 O\n0.860107 0.597199 0.524599 O\n0.514532 0.101423 0.378715 O\n0.818840 0.380074 0.374482 O\n0.360107 0.902801 0.475401 O\n0.820012 0.142753 0.224479 O\n0.985468 0.898577 0.878715 O\n0.370918 0.556990 0.424703 O\n0.000150 0.879108 0.364879 O\n",
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"elements": [
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],
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"formula_full": "Li4 Mn4 P16 O48",
"formula_reduced": "LiMn(PO3)4",
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"updated_at": "2021-11-28T01:34:49.019000Z",
"spacegroup": 19
},
{
"id": "mp-1197427",
"created_at": "2022-09-04T14:40:26.132626Z",
"structure_string": "K8 Ca4 Si16 O60\n1.0\n7.114626 0.000000 0.000000\n0.000000 6.445195 0.000000\n0.000000 5.332129 31.159120\nK Ca Si O\n8 4 16 60\ndirect\n0.648409 0.081847 0.831829 K\n0.851591 0.081847 0.331829 K\n0.351591 0.918153 0.168171 K\n0.148409 0.918153 0.668171 K\n0.660618 0.432088 0.944447 K\n0.839382 0.432088 0.444447 K\n0.339382 0.567912 0.055553 K\n0.160618 0.567912 0.555553 K\n0.152581 0.476223 0.757977 Ca\n0.347419 0.476223 0.257977 Ca\n0.847419 0.523777 0.242023 Ca\n0.652581 0.523777 0.742023 Ca\n0.869450 0.566226 0.843097 Si\n0.630550 0.566226 0.343097 Si\n0.130550 0.433774 0.156903 Si\n0.369450 0.433774 0.656903 Si\n0.435321 0.574227 0.841663 Si\n0.064679 0.574227 0.341663 Si\n0.564679 0.425773 0.158337 Si\n0.935321 0.425773 0.658337 Si\n0.150316 0.944159 0.825154 Si\n0.349684 0.944159 0.325154 Si\n0.849684 0.055841 0.174846 Si\n0.650316 0.055841 0.674846 Si\n0.154650 0.259180 0.893310 Si\n0.345350 0.259180 0.393310 Si\n0.845350 0.740820 0.106690 Si\n0.654650 0.740820 0.606690 Si\n0.431139 0.481290 0.797829 O\n0.068861 0.481290 0.297829 O\n0.568861 0.518710 0.202171 O\n0.931139 0.518710 0.702171 O\n0.651969 0.609381 0.858626 O\n0.848031 0.609381 0.358626 O\n0.348031 0.390619 0.141374 O\n0.151969 0.390619 0.641374 O\n0.874939 0.475558 0.799018 O\n0.625061 0.475558 0.299018 O\n0.125061 0.524442 0.200982 O\n0.374939 0.524442 0.700982 O\n0.168103 0.118240 0.938539 O\n0.331897 0.118240 0.438539 O\n0.831897 0.881760 0.061461 O\n0.668103 0.881760 0.561461 O\n0.337588 0.425586 0.882875 O\n0.162412 0.425586 0.382875 O\n0.662412 0.574414 0.117125 O\n0.837588 0.574414 0.617125 O\n0.140144 0.053633 0.773469 O\n0.359856 0.053633 0.273469 O\n0.859856 0.946367 0.226531 O\n0.640144 0.946367 0.726531 O\n0.344454 0.812461 0.836609 O\n0.155546 0.812461 0.336609 O\n0.655546 0.187539 0.163391 O\n0.844454 0.187539 0.663391 O\n0.152634 0.145169 0.849356 O\n0.347366 0.145169 0.349356 O\n0.847366 0.854831 0.150644 O\n0.652634 0.854831 0.650644 O\n0.958135 0.408946 0.884847 O\n0.541865 0.408946 0.384847 O\n0.041865 0.591054 0.115153 O\n0.458135 0.591054 0.615153 O\n0.965196 0.801520 0.839922 O\n0.534804 0.801520 0.339922 O\n0.034804 0.198480 0.160078 O\n0.465196 0.198480 0.660078 O\n0.135640 0.865576 0.752217 O\n0.364360 0.865576 0.252217 O\n0.864360 0.134424 0.247783 O\n0.635640 0.134424 0.747783 O\n0.081849 0.669338 0.954547 O\n0.418151 0.669338 0.454547 O\n0.918151 0.330662 0.045453 O\n0.581849 0.330662 0.545453 O\n0.210997 0.558420 0.972683 O\n0.289003 0.558420 0.472683 O\n0.789003 0.441580 0.027317 O\n0.710997 0.441580 0.527317 O\n0.774639 0.957389 0.961500 O\n0.725361 0.957389 0.461500 O\n0.225361 0.042611 0.038500 O\n0.274639 0.042611 0.538500 O\n0.618620 0.994513 0.943233 O\n0.881380 0.994513 0.443233 O\n0.381380 0.005487 0.056767 O\n0.118620 0.005487 0.556767 O\n",
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"elements": [
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],
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"volume": 1428.8061813580098,
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"formula_full": "K8 Ca4 Si16 O60",
"formula_reduced": "K2CaSi4O15",
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},
{
"id": "mp-757166",
"created_at": "2022-09-04T14:40:26.132293Z",
"structure_string": "Li6 Mn2 Sb8 O24\n1.0\n-0.002258 2.998543 -4.375382\n0.625269 6.341087 4.352043\n11.169959 -0.099422 -0.062327\nLi Mn Sb O\n6 2 8 24\ndirect\n0.499716 0.782831 0.528364 Li\n0.499712 0.782843 0.028382 Li\n0.000431 0.783750 0.783850 Li\n0.000434 0.783748 0.283845 Li\n0.499234 0.280368 0.030797 Li\n0.499241 0.280365 0.530810 Li\n0.000350 0.276340 0.780590 Mn\n0.000295 0.276371 0.280544 Mn\n0.999670 0.990195 0.999141 Sb\n0.999698 0.990174 0.499110 Sb\n0.500104 0.502913 0.743457 Sb\n0.500071 0.502903 0.243487 Sb\n0.998001 0.501116 0.995450 Sb\n0.997974 0.501064 0.495385 Sb\n0.502066 0.989669 0.744696 Sb\n0.502031 0.989664 0.244725 Sb\n0.299554 0.418282 0.391456 O\n0.299497 0.418284 0.891416 O\n0.132606 0.744220 0.482298 O\n0.132636 0.744253 0.982289 O\n0.323284 0.047993 0.582876 O\n0.323323 0.047989 0.082895 O\n0.198804 0.420406 0.643001 O\n0.198876 0.420402 0.143037 O\n0.805172 0.914435 0.647514 O\n0.805113 0.914421 0.147565 O\n0.365111 0.744840 0.731811 O\n0.365167 0.744827 0.231803 O\n0.621306 0.242513 0.730235 O\n0.621218 0.242545 0.230227 O\n0.178605 0.041071 0.833008 O\n0.178600 0.041032 0.333036 O\n0.829826 0.544220 0.827484 O\n0.829796 0.544279 0.327468 O\n0.699690 0.915152 0.894695 O\n0.699697 0.915180 0.394688 O\n0.875820 0.241722 0.980244 O\n0.875774 0.241726 0.480272 O\n0.670731 0.547545 0.078636 O\n0.670761 0.547549 0.578610 O\n",
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"formula_full": "Li6 Mn2 Sb8 O24",
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"spacegroup": 1
},
{
"id": "mp-1177950",
"created_at": "2022-09-04T14:40:26.128925Z",
"structure_string": "Li4 Fe2 Cu2 O8\n1.0\n5.131184 -0.229970 0.000000\n2.038884 4.714362 0.000000\n0.000000 0.000000 5.829087\nLi Fe Cu O\n4 2 2 8\ndirect\n0.000000 0.500000 0.250013 Li\n0.500000 0.000000 0.749987 Li\n0.500000 0.500000 0.000014 Li\n0.000000 0.000000 0.499986 Li\n0.500001 0.500002 0.500012 Fe\n0.000002 0.000001 0.999995 Fe\n0.500000 0.000000 0.249987 Cu\n0.000000 0.499999 0.750001 Cu\n0.271178 0.771183 0.249998 O\n0.771205 0.271199 0.750003 O\n0.728821 0.228816 0.249999 O\n0.228794 0.728801 0.750003 O\n0.235917 0.235952 0.999980 O\n0.735952 0.735912 0.500021 O\n0.764083 0.764048 0.999980 O\n0.264048 0.264088 0.500021 O\n",
"nsites": 16,
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"elements": [
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"Cu",
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],
"chemical_system": "Cu-Fe-Li-O",
"density": 4.55788094715467,
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"volume": 143.74027833970354,
"volume_molar": 5.410151181520461,
"formula_full": "Li4 Fe2 Cu2 O8",
"formula_reduced": "Li2FeCuO4",
"formula_anonymous": "ABC2D4",
"energy": -99.37311418,
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"is_magnetic": true,
"total_magnetization": 2e-07,
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"updated_at": "2021-11-28T01:34:56.186000Z",
"spacegroup": 119
}
]
}