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{
"id": "mp-541249",
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"structure_string": "La8 Si8 As24\n1.0\n6.012619 0.000000 0.000000\n0.000000 6.132181 0.000000\n0.000000 0.000000 26.680201\nLa Si As\n8 8 24\ndirect\n0.747982 0.984053 0.090630 La\n0.247982 0.015947 0.909370 La\n0.247982 0.515947 0.590630 La\n0.747982 0.484053 0.409370 La\n0.247642 0.482578 0.096545 La\n0.747642 0.517422 0.903455 La\n0.747642 0.017422 0.596545 La\n0.247642 0.982578 0.403455 La\n0.327333 0.063310 0.205256 Si\n0.827333 0.936690 0.794744 Si\n0.827333 0.436690 0.705256 Si\n0.327333 0.563310 0.294744 Si\n0.825556 0.387437 0.207846 Si\n0.325556 0.612563 0.792154 Si\n0.325556 0.112563 0.707846 Si\n0.825556 0.887437 0.292154 Si\n0.745137 0.488536 0.125119 As\n0.245137 0.511464 0.874881 As\n0.245137 0.011464 0.625119 As\n0.745137 0.988536 0.374881 As\n0.244505 0.978874 0.121881 As\n0.744505 0.021126 0.878119 As\n0.744505 0.521126 0.621881 As\n0.244505 0.478874 0.378119 As\n0.468692 0.703089 0.002062 As\n0.968692 0.296911 0.997938 As\n0.968692 0.796911 0.502062 As\n0.468692 0.203089 0.497938 As\n0.541619 0.294920 0.998300 As\n0.041619 0.705080 0.001700 As\n0.041619 0.205080 0.498300 As\n0.541619 0.794920 0.501700 As\n0.219655 0.432626 0.213991 As\n0.719655 0.567374 0.786009 As\n0.719655 0.067374 0.713991 As\n0.219655 0.932626 0.286009 As\n0.720880 0.016014 0.210267 As\n0.220880 0.983986 0.789733 As\n0.220880 0.483986 0.710267 As\n0.720880 0.516014 0.289733 As\n",
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},
{
"id": "mp-1176564",
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"structure_string": "Li4 Tm4 O8\n1.0\n6.146831 0.000000 0.000000\n0.000000 6.082923 0.000000\n0.000000 2.950866 5.386594\nLi Tm O\n4 4 8\ndirect\n0.150950 0.715872 0.552611 Li\n0.650950 0.284128 0.947389 Li\n0.349050 0.715872 0.052611 Li\n0.849050 0.284128 0.447389 Li\n0.870379 0.763004 0.982965 Tm\n0.629621 0.763004 0.482965 Tm\n0.370379 0.236996 0.517035 Tm\n0.129621 0.236996 0.017035 Tm\n0.163144 0.995955 0.831525 O\n0.336856 0.995955 0.331525 O\n0.889912 0.544442 0.764119 O\n0.389912 0.455558 0.735881 O\n0.610088 0.544442 0.264119 O\n0.110088 0.455558 0.235881 O\n0.663144 0.004045 0.668475 O\n0.836856 0.004045 0.168475 O\n",
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"elements": [
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"density_atomic": 0.07944053270725622,
"volume": 201.40851848213418,
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"formula_full": "Li4 Tm4 O8",
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"formula_anonymous": "ABC2",
"energy": -118.70941928,
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"spacegroup": 14
},
{
"id": "mp-1174432",
"created_at": "2022-09-04T14:45:23.046718Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.936487 0.000000 0.000000\n1.454860 6.351525 0.000000\n1.241498 1.219803 13.499579\nLi Mn Co O\n8 2 4 14\ndirect\n0.711124 0.660164 0.427389 Li\n0.580180 0.212149 0.141772 Li\n0.419820 0.787851 0.858228 Li\n0.133872 0.929762 0.291798 Li\n0.000000 0.500000 0.000000 Li\n0.866128 0.070238 0.708202 Li\n0.288876 0.339836 0.572611 Li\n0.000000 0.000000 0.500000 Li\n0.571307 0.725574 0.638993 Mn\n0.428693 0.274426 0.361007 Mn\n0.285774 0.862054 0.071942 Co\n0.144005 0.421130 0.784544 Co\n0.855995 0.578870 0.215456 Co\n0.714226 0.137946 0.928058 Co\n0.134859 0.679572 0.549011 O\n0.979242 0.262243 0.261426 O\n0.847308 0.834241 0.965683 O\n0.561797 0.986643 0.388644 O\n0.435857 0.550925 0.111520 O\n0.269362 0.114297 0.826999 O\n0.717879 0.408776 0.683678 O\n0.282121 0.591224 0.316322 O\n0.152692 0.165759 0.034317 O\n0.020758 0.737757 0.738574 O\n0.730638 0.885703 0.173001 O\n0.564143 0.449075 0.888480 O\n0.438203 0.013357 0.611356 O\n0.865141 0.320428 0.450989 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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"spacegroup": 2
},
{
"id": "mp-768810",
"created_at": "2022-09-04T14:45:23.049430Z",
"structure_string": "Sr8 Br12 O2\n1.0\n9.746497 0.000000 0.000000\n0.000000 9.746497 0.000000\n0.000000 0.000000 7.357943\nSr Br O\n8 12 2\ndirect\n0.000000 0.231542 0.343335 Sr\n0.731542 0.500000 0.843335 Sr\n0.268458 0.500000 0.843335 Sr\n0.000000 0.768458 0.343335 Sr\n0.500000 0.731542 0.156665 Sr\n0.231542 0.000000 0.656665 Sr\n0.768458 0.000000 0.656665 Sr\n0.500000 0.268458 0.156665 Sr\n0.703329 0.296671 0.500000 Br\n0.296671 0.296671 0.500000 Br\n0.000000 0.500000 0.611456 Br\n0.000000 0.500000 0.111456 Br\n0.296671 0.703329 0.500000 Br\n0.703329 0.703329 0.500000 Br\n0.796671 0.796671 0.000000 Br\n0.203329 0.796671 0.000000 Br\n0.500000 0.000000 0.888544 Br\n0.500000 0.000000 0.388544 Br\n0.796671 0.203329 0.000000 Br\n0.203329 0.203329 0.000000 Br\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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"volume": 698.9619366774692,
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"formula_full": "Sr8 Br12 O2",
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"energy": -99.50995381,
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{
"id": "mp-541870",
"created_at": "2022-09-04T14:45:23.059535Z",
"structure_string": "K4 Al8 P8 H20 O44\n1.0\n9.589437 0.000000 0.000000\n0.000000 9.588153 0.000000\n0.000000 7.372600 9.360363\nK Al P H O\n4 8 8 20 44\ndirect\n0.203384 0.380283 0.098026 K\n0.703384 0.619717 0.401974 K\n0.796616 0.619717 0.901974 K\n0.296616 0.380283 0.598026 K\n0.543603 0.981627 0.628480 Al\n0.043603 0.018373 0.871520 Al\n0.456397 0.018373 0.371520 Al\n0.956397 0.981627 0.128480 Al\n0.225231 0.708116 0.690130 Al\n0.725231 0.291884 0.809870 Al\n0.774769 0.291884 0.309870 Al\n0.274769 0.708116 0.190130 Al\n0.027142 0.351528 0.852065 P\n0.527142 0.648472 0.647935 P\n0.972858 0.648472 0.147935 P\n0.472858 0.351528 0.352065 P\n0.185658 0.841544 0.367524 P\n0.685658 0.158456 0.132476 P\n0.814342 0.158456 0.632476 P\n0.314342 0.841544 0.867524 P\n0.300213 0.045257 0.522974 H\n0.800213 0.954743 0.977026 H\n0.699787 0.954743 0.477026 H\n0.199787 0.045257 0.022974 H\n0.980542 0.838930 0.605954 H\n0.480542 0.161070 0.894046 H\n0.019458 0.161070 0.394046 H\n0.519458 0.838930 0.105954 H\n0.033484 0.920706 0.685820 H\n0.533484 0.079294 0.814180 H\n0.966516 0.079294 0.314180 H\n0.466516 0.920706 0.185820 H\n0.079421 0.196366 0.535772 H\n0.579421 0.803634 0.964228 H\n0.920579 0.803634 0.464228 H\n0.420579 0.196366 0.035772 H\n0.132480 0.354326 0.378227 H\n0.632480 0.645674 0.121773 H\n0.867520 0.645674 0.621773 H\n0.367520 0.354326 0.878227 H\n0.086852 0.253372 0.796884 O\n0.586852 0.746628 0.703116 O\n0.913148 0.746628 0.203116 O\n0.413148 0.253372 0.296884 O\n0.122127 0.501923 0.815992 O\n0.622127 0.498077 0.684008 O\n0.877873 0.498077 0.184008 O\n0.377873 0.501923 0.315992 O\n0.011062 0.221570 0.017718 O\n0.511062 0.778430 0.482282 O\n0.988938 0.778430 0.982282 O\n0.488938 0.221570 0.517718 O\n0.381183 0.570014 0.717652 O\n0.881183 0.429986 0.782348 O\n0.618817 0.429986 0.282348 O\n0.118817 0.570014 0.217652 O\n0.229944 0.713067 0.337929 O\n0.729944 0.286933 0.162071 O\n0.770056 0.286933 0.662071 O\n0.270056 0.713067 0.837929 O\n0.039231 0.922416 0.297598 O\n0.539231 0.077584 0.202402 O\n0.960769 0.077584 0.702402 O\n0.460769 0.922416 0.797598 O\n0.288091 0.997837 0.304568 O\n0.788091 0.002163 0.195432 O\n0.711909 0.002163 0.695432 O\n0.211909 0.997837 0.804568 O\n0.170428 0.732994 0.529772 O\n0.670428 0.267006 0.970228 O\n0.829572 0.267006 0.470228 O\n0.329572 0.732994 0.029772 O\n0.363593 0.945423 0.556038 O\n0.863593 0.054577 0.943962 O\n0.636407 0.054577 0.443962 O\n0.136407 0.945423 0.056038 O\n0.061630 0.852214 0.652461 O\n0.561630 0.147786 0.847539 O\n0.938370 0.147786 0.347539 O\n0.438370 0.852214 0.152461 O\n0.139107 0.223897 0.456939 O\n0.639107 0.776103 0.043061 O\n0.860893 0.776103 0.543061 O\n0.360893 0.223897 0.956939 O\n",
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"formula_full": "K4 Al8 P8 H20 O44",
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{
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"structure_string": "Mn12 O10 F14\n1.0\n5.569759 -0.202814 0.224328\n-0.206887 5.049630 -0.281273\n0.672030 -0.849869 15.110066\nMn O F\n12 10 14\ndirect\n0.095993 0.003269 0.013359 Mn\n0.930490 0.506714 0.165846 Mn\n0.089483 0.948636 0.337469 Mn\n0.923618 0.498521 0.501076 Mn\n0.134310 0.982061 0.672144 Mn\n0.918870 0.494332 0.831722 Mn\n0.432798 0.014840 0.160482 Mn\n0.452593 0.512086 0.000607 Mn\n0.447964 0.516808 0.662410 Mn\n0.465001 0.002879 0.495526 Mn\n0.437406 0.524114 0.322317 Mn\n0.452310 0.025778 0.824896 Mn\n0.205675 0.741563 0.084021 O\n0.209111 0.724891 0.420845 O\n0.200847 0.738641 0.756102 O\n0.321297 0.236825 0.075226 O\n0.312998 0.780391 0.253383 O\n0.368946 0.804861 0.596322 O\n0.360578 0.219263 0.730983 O\n0.621812 0.313660 0.895339 O\n0.619591 0.315813 0.564402 O\n0.602305 0.306570 0.227787 O\n0.109555 0.255314 0.258715 F\n0.134793 0.250504 0.582104 F\n0.142087 0.262127 0.912341 F\n0.405564 0.812021 0.926290 F\n0.387468 0.219320 0.398698 F\n0.675908 0.727667 0.096893 F\n0.675918 0.679158 0.431721 F\n0.670532 0.693261 0.765738 F\n0.877854 0.152301 0.419789 F\n0.830721 0.228936 0.064753 F\n0.882170 0.170933 0.740639 F\n0.889532 0.778202 0.607144 F\n0.899918 0.774611 0.935632 F\n0.813984 0.783130 0.267278 F\n",
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{
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"structure_string": "Ce2 Ta14 O38\n1.0\n3.146235 -5.449439 0.000000\n3.146235 5.449439 0.000000\n0.000000 0.000000 20.149787\nCe Ta O\n2 14 38\ndirect\n0.666667 0.333333 0.750000 Ce\n0.333333 0.666667 0.250000 Ce\n0.355619 0.350979 0.405160 Ta\n0.649021 0.004639 0.405160 Ta\n0.995361 0.644381 0.405160 Ta\n0.649021 0.644381 0.094840 Ta\n0.355619 0.004639 0.094840 Ta\n0.995361 0.350979 0.094840 Ta\n0.644381 0.649021 0.905160 Ta\n0.350979 0.995361 0.905160 Ta\n0.004639 0.355619 0.905160 Ta\n0.350979 0.355619 0.594840 Ta\n0.644381 0.995361 0.594840 Ta\n0.004639 0.649021 0.594840 Ta\n0.333333 0.666667 0.750000 Ta\n0.666667 0.333333 0.250000 Ta\n0.754126 0.749316 0.595607 O\n0.250684 0.004809 0.595607 O\n0.995191 0.245874 0.595607 O\n0.250684 0.245874 0.904393 O\n0.754126 0.004809 0.904393 O\n0.995191 0.749316 0.904393 O\n0.245874 0.250684 0.095607 O\n0.749316 0.995191 0.095607 O\n0.004809 0.754126 0.095607 O\n0.749316 0.754126 0.404393 O\n0.245874 0.995191 0.404393 O\n0.004809 0.250684 0.404393 O\n0.627780 0.575420 0.194614 O\n0.424580 0.052361 0.194614 O\n0.947639 0.372220 0.194614 O\n0.424580 0.372220 0.305386 O\n0.627780 0.052361 0.305386 O\n0.947639 0.575420 0.305386 O\n0.372220 0.424580 0.694614 O\n0.575420 0.947639 0.694614 O\n0.052361 0.627780 0.694614 O\n0.575420 0.627780 0.805386 O\n0.372220 0.947639 0.805386 O\n0.052361 0.424580 0.805386 O\n0.666667 0.333333 0.615626 O\n0.333333 0.666667 0.591720 O\n0.333333 0.666667 0.908280 O\n0.666667 0.333333 0.884374 O\n0.333333 0.666667 0.115626 O\n0.666667 0.333333 0.091720 O\n0.666667 0.333333 0.408280 O\n0.333333 0.666667 0.384374 O\n0.396403 0.396403 0.500000 O\n0.603597 0.000000 0.500000 O\n0.000000 0.603597 0.500000 O\n0.603597 0.603597 0.000000 O\n0.396403 0.000000 0.000000 O\n0.000000 0.396403 0.000000 O\n",
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{
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{
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"structure_string": "Li32 Mn11 Cr5 O48\n1.0\n4.332619 2.511357 0.000000\n-4.332619 2.511357 0.000000\n0.000000 1.402232 38.323378\nLi Mn Cr O\n32 11 5 48\ndirect\n0.915189 0.466336 0.937423 Li\n0.997901 0.875252 0.687352 Li\n0.939753 0.811767 0.875013 Li\n0.875674 0.749913 0.062464 Li\n0.809899 0.685012 0.249989 Li\n0.751259 0.624284 0.437471 Li\n0.687358 0.562534 0.624999 Li\n0.965704 0.164369 0.812537 Li\n0.621936 0.498002 0.812628 Li\n0.835631 0.034296 0.187463 Li\n0.713962 0.914062 0.562429 Li\n0.562650 0.437350 0.000000 Li\n0.501998 0.378064 0.187372 Li\n0.584003 0.783860 0.937661 Li\n0.464292 0.660860 0.312531 Li\n0.785890 0.337247 0.312691 Li\n0.662753 0.214110 0.687309 Li\n0.339140 0.535708 0.687469 Li\n0.216140 0.415997 0.062339 Li\n0.533664 0.084811 0.062577 Li\n0.413629 0.964533 0.437333 Li\n0.437466 0.312642 0.375001 Li\n0.286688 0.837752 0.812757 Li\n0.162248 0.713312 0.187243 Li\n0.375716 0.248741 0.562529 Li\n0.035467 0.586371 0.562667 Li\n0.314988 0.190101 0.750011 Li\n0.250087 0.124326 0.937536 Li\n0.188233 0.060247 0.124987 Li\n0.124748 0.002099 0.312648 Li\n0.063229 0.936771 0.500000 Li\n0.085938 0.286038 0.437571 Li\n0.895379 0.104621 0.000000 Mn\n0.770466 0.979432 0.375015 Mn\n0.646183 0.854850 0.750036 Mn\n0.520099 0.729220 0.124946 Mn\n0.729138 0.270862 0.500000 Mn\n0.270780 0.479901 0.875054 Mn\n0.354568 0.895217 0.625044 Mn\n0.229510 0.770490 0.000000 Mn\n0.104783 0.645432 0.374956 Mn\n0.145150 0.353817 0.249964 Mn\n0.020568 0.229534 0.624985 Mn\n0.984696 0.523193 0.750033 Cr\n0.856630 0.391157 0.124924 Cr\n0.394015 0.605985 0.500000 Cr\n0.608843 0.143370 0.875076 Cr\n0.476807 0.015304 0.249967 Cr\n0.911276 0.429058 0.028064 O\n0.951730 0.468212 0.846759 O\n0.928975 0.804063 0.971532 O\n0.804467 0.679237 0.346519 O\n0.943216 0.817012 0.778528 O\n0.819849 0.696386 0.153509 O\n0.699018 0.570498 0.528736 O\n0.675822 0.554863 0.721245 O\n0.556222 0.430931 0.096443 O\n0.927976 0.162830 0.903028 O\n0.569069 0.443778 0.903557 O\n0.803235 0.039193 0.277943 O\n0.679126 0.911335 0.652979 O\n0.960807 0.196765 0.722057 O\n0.837170 0.072024 0.096972 O\n0.716073 0.949224 0.471796 O\n0.786026 0.304022 0.402982 O\n0.824177 0.340625 0.221739 O\n0.695978 0.213974 0.597018 O\n0.554094 0.786334 0.027987 O\n0.428909 0.661164 0.403039 O\n0.586424 0.822601 0.847141 O\n0.462418 0.691847 0.221765 O\n0.338836 0.571091 0.596961 O\n0.659375 0.175823 0.778261 O\n0.531788 0.048270 0.153241 O\n0.413691 0.929106 0.528063 O\n0.570942 0.088724 0.971936 O\n0.446142 0.963219 0.346979 O\n0.308153 0.537582 0.778235 O\n0.177399 0.413576 0.152859 O\n0.213666 0.445906 0.972013 O\n0.281151 0.797751 0.903410 O\n0.162107 0.678693 0.277980 O\n0.036781 0.553858 0.653021 O\n0.321307 0.837893 0.722020 O\n0.202249 0.718849 0.096590 O\n0.429502 0.300982 0.471264 O\n0.070894 0.586309 0.471937 O\n0.445137 0.324178 0.278755 O\n0.320763 0.195533 0.653481 O\n0.303614 0.180151 0.846491 O\n0.182988 0.056784 0.221472 O\n0.054249 0.928990 0.596539 O\n0.195937 0.071025 0.028468 O\n0.071010 0.945751 0.403461 O\n0.050776 0.283927 0.528204 O\n0.088665 0.320874 0.347021 O\n",
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.6922883832180244,
"density_atomic": 0.11511144369469335,
"volume": 833.9744244248898,
"volume_molar": 5.231574348048612,
"formula_full": "Li32 Mn11 Cr5 O48",
"formula_reduced": "Li32Mn11Cr5O48",
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"updated_at": "2021-11-28T01:36:59.839000Z",
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{
"id": "mp-1222082",
"created_at": "2022-09-04T14:45:23.078360Z",
"structure_string": "Mg6 Cd1 In1\n1.0\n3.163939 -5.480103 0.000000\n3.163939 5.480103 0.000000\n0.000000 0.000000 5.200362\nMg Cd In\n6 1 1\ndirect\n0.666440 0.833220 0.500000 Mg\n0.166780 0.833220 0.500000 Mg\n0.166780 0.333560 0.500000 Mg\n0.334754 0.167377 0.000000 Mg\n0.832623 0.167377 0.000000 Mg\n0.832623 0.665246 0.000000 Mg\n0.666667 0.333333 0.500000 Cd\n0.333333 0.666667 0.000000 In\n",
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],
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"formula_full": "Mg6 Cd1 In1",
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{
"id": "mp-675028",
"created_at": "2022-09-04T14:45:23.082833Z",
"structure_string": "K2 Os4 O12\n1.0\n6.264308 -3.608626 0.000000\n6.264308 3.608626 0.000000\n4.185518 0.000000 5.894504\nK Os O\n2 4 12\ndirect\n0.733179 0.733179 0.733179 K\n0.499183 0.499183 0.499183 K\n0.124271 0.124271 0.624615 Os\n0.624615 0.124271 0.124271 Os\n0.124271 0.624615 0.124271 Os\n0.124438 0.124438 0.124438 Os\n0.191284 0.809571 0.809571 O\n0.809571 0.191284 0.809571 O\n0.809571 0.809571 0.191284 O\n0.191580 0.191580 0.808403 O\n0.058348 0.441595 0.441595 O\n0.441595 0.058348 0.441595 O\n0.808403 0.191580 0.191580 O\n0.191580 0.808403 0.191580 O\n0.059825 0.059825 0.439070 O\n0.441595 0.441595 0.058348 O\n0.439070 0.059825 0.059825 O\n0.059825 0.439070 0.059825 O\n",
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{
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"structure_string": "K2 Mn1 Ag1 F6\n1.0\n6.127242 0.000000 0.000000\n3.063621 5.306347 0.000000\n3.063621 1.768782 5.002872\nK Mn Ag F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Ag\n0.226800 0.773200 0.226800 F\n0.773200 0.773200 0.226800 F\n0.773200 0.226800 0.773200 F\n0.773200 0.226800 0.226800 F\n0.226800 0.773200 0.773200 F\n0.226800 0.226800 0.773200 F\n",
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],
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"formula_full": "K2 Mn1 Ag1 F6",
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"formula_anonymous": "ABC2D6",
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]
}