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{
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{
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"structure_string": "Ba1 Li1 Y1 W1 O6\n1.0\n0.000000 -4.189212 -4.189212\n4.189212 0.000000 -4.189212\n4.189212 -4.189212 -0.000000\nBa Li Y W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Y\n-0.000000 0.000000 0.000000 W\n0.766888 0.233112 0.233112 O\n0.233112 0.766888 0.766888 O\n0.766888 0.233112 0.766888 O\n0.233112 0.766888 0.233112 O\n0.766888 0.766888 0.233112 O\n0.233112 0.233112 0.766888 O\n",
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{
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"created_at": "2022-09-04T14:45:43.261971Z",
"structure_string": "K2 Al11 Si13 Ag9 O48\n1.0\n12.960013 0.001352 0.056379\n0.001388 12.251263 0.001148\n0.061052 0.000847 12.258743\nK Al Si Ag O\n2 11 13 9 48\ndirect\n0.504569 0.990253 0.001166 K\n0.600295 0.499434 0.995751 K\n0.181339 0.996335 0.627486 Al\n0.175781 0.365185 0.996150 Al\n0.366544 0.800579 0.999173 Al\n0.617443 0.992841 0.206479 Al\n0.621331 0.195070 0.003285 Al\n0.623891 0.993138 0.800276 Al\n0.617989 0.788409 0.002978 Al\n0.832139 0.991339 0.364257 Al\n0.836460 0.991152 0.636199 Al\n0.829401 0.356660 0.001946 Al\n0.831493 0.631134 0.001481 Al\n0.176370 0.996737 0.368062 Si\n0.171694 0.621221 0.995357 Si\n0.365486 0.996192 0.190737 Si\n0.368624 0.184523 0.000495 Si\n0.370816 0.997342 0.808693 Si\n0.998859 0.178560 0.368444 Si\n0.001190 0.181040 0.630768 Si\n0.998137 0.362087 0.188208 Si\n0.998664 0.360254 0.812024 Si\n0.998321 0.623330 0.186525 Si\n0.998636 0.623848 0.812208 Si\n0.006116 0.808612 0.367083 Si\n0.008532 0.805220 0.630953 Si\n0.201766 0.204438 0.198406 Ag\n0.201204 0.192264 0.798317 Ag\n0.199308 0.793137 0.188890 Ag\n0.200643 0.805962 0.807493 Ag\n0.799284 0.161514 0.172311 Ag\n0.805502 0.158580 0.831652 Ag\n0.794555 0.821429 0.177276 Ag\n0.801211 0.824420 0.826460 Ag\n0.770181 0.989005 0.003596 Ag\n0.988325 0.493517 0.215414 O\n0.004792 0.300542 0.692234 O\n0.990578 0.492679 0.792028 O\n0.007176 0.783183 0.497767 O\n0.014209 0.686360 0.694825 O\n0.107910 0.108131 0.340838 O\n0.104877 0.340009 0.118128 O\n0.109932 0.116763 0.654364 O\n0.102114 0.642975 0.108278 O\n0.106377 0.332769 0.876936 O\n0.111590 0.883881 0.334437 O\n0.104280 0.650105 0.884471 O\n0.114706 0.873065 0.660230 O\n0.213441 0.992133 0.490416 O\n0.214854 0.499685 0.991958 O\n0.288986 0.007001 0.711337 O\n0.262010 0.711544 0.999829 O\n0.275690 0.004824 0.284957 O\n0.283504 0.279551 0.001819 O\n0.344321 0.106276 0.111245 O\n0.347318 0.106103 0.891666 O\n0.341704 0.887481 0.116765 O\n0.344948 0.888826 0.884430 O\n0.481883 0.998165 0.233781 O\n0.486607 0.225362 0.001854 O\n0.489023 0.748060 0.000766 O\n0.490403 0.999093 0.773417 O\n0.640871 0.108645 0.118725 O\n0.646606 0.108229 0.889179 O\n0.637543 0.877306 0.118155 O\n0.643499 0.878312 0.889741 O\n0.720082 0.988196 0.704926 O\n0.708346 0.685558 0.003616 O\n0.714526 0.988860 0.299946 O\n0.703735 0.305025 0.003936 O\n0.820207 0.494056 0.000646 O\n0.835693 0.995153 0.500025 O\n0.904171 0.110122 0.317426 O\n0.905728 0.110951 0.681084 O\n0.899164 0.315250 0.122095 O\n0.900923 0.313360 0.882766 O\n0.899911 0.672915 0.122598 O\n0.901655 0.673809 0.880906 O\n0.906170 0.872059 0.321846 O\n0.908500 0.871037 0.675863 O\n0.992601 0.202851 0.498626 O\n0.011128 0.295699 0.304341 O\n0.021403 0.693283 0.298785 O\n",
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],
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"formula_full": "K2 Al11 Si13 Ag9 O48",
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"spacegroup": 1
},
{
"id": "mp-754744",
"created_at": "2022-09-04T14:45:37.687222Z",
"structure_string": "Li4 Mn4 B4 O12\n1.0\n5.727977 0.000014 -0.220074\n0.000018 7.684228 -0.000028\n1.935338 -0.000018 6.286814\nLi Mn B O\n4 4 4 12\ndirect\n0.093793 0.282224 0.758999 Li\n0.406219 0.782227 0.741001 Li\n0.593793 0.217783 0.259013 Li\n0.906226 0.717772 0.240984 Li\n0.276081 0.517562 0.401199 Mn\n0.776062 0.982435 0.901179 Mn\n0.223951 0.017576 0.098860 Mn\n0.723948 0.482436 0.598828 Mn\n0.064891 0.330099 0.176221 B\n0.435100 0.830079 0.323770 B\n0.564903 0.169900 0.676214 B\n0.935101 0.669918 0.823762 B\n0.956606 0.207323 0.073655 O\n0.543384 0.707305 0.426322 O\n0.456601 0.292668 0.573653 O\n0.043384 0.792693 0.926314 O\n0.060031 0.530194 0.714825 O\n0.560034 0.969802 0.214845 O\n0.439961 0.030198 0.785202 O\n0.939941 0.469802 0.285204 O\n0.304249 0.306884 0.179593 O\n0.195749 0.806894 0.320378 O\n0.804253 0.193122 0.679592 O\n0.695739 0.693102 0.820386 O\n",
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"formula_full": "Li4 Mn4 B4 O12",
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{
"id": "mp-7929",
"created_at": "2022-09-04T14:45:39.215034Z",
"structure_string": "Rb2 Pt1 S2\n1.0\n-1.845607 3.689571 5.010302\n1.845607 -3.689571 5.010302\n1.845607 3.689571 -5.010302\nRb Pt S\n2 1 2\ndirect\n0.692616 0.192616 0.500000 Rb\n0.307384 0.807384 0.500000 Rb\n0.000000 0.000000 0.000000 Pt\n0.793137 0.500000 0.293137 S\n0.206863 0.500000 0.706863 S\n",
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"formula_full": "Rb2 Pt1 S2",
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{
"id": "mp-1233772",
"created_at": "2022-09-04T14:45:40.106776Z",
"structure_string": "Ca1 Hf4 Pb4 O12\n1.0\n6.102378 0.028318 0.037618\n0.038373 8.392327 0.205373\n0.035819 0.141282 6.058426\nCa Hf Pb O\n1 4 4 12\ndirect\n0.516097 0.928446 0.590553 Ca\n0.007916 0.006011 0.511955 Hf\n0.002107 0.510970 0.475236 Hf\n0.502514 0.008858 0.055603 Hf\n0.493699 0.504001 0.970482 Hf\n0.998838 0.246944 0.930904 Pb\n0.496671 0.621537 0.437211 Pb\n0.478127 0.277710 0.471812 Pb\n0.975686 0.744541 0.976271 Pb\n0.991681 0.757820 0.550709 O\n0.214015 0.554414 0.197787 O\n0.270147 0.984490 0.297718 O\n0.246007 0.496077 0.749272 O\n0.243683 0.020483 0.801031 O\n0.491771 0.260911 0.052725 O\n0.532317 0.765774 0.964265 O\n0.783608 0.524443 0.214346 O\n0.755272 0.000069 0.288857 O\n0.776483 0.035384 0.789657 O\n0.748619 0.480840 0.734697 O\n0.037240 0.262462 0.501410 O\n",
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{
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"structure_string": "Fe4 Te4 W2 C20 O20\n1.0\n7.359323 0.000000 0.000000\n0.754219 9.795377 0.000000\n1.701950 1.912438 14.005516\nFe Te W C O\n4 4 2 20 20\ndirect\n0.716188 0.502132 0.230073 Fe\n0.283812 0.497868 0.769927 Fe\n0.647525 0.169714 0.135416 Fe\n0.352475 0.830286 0.864584 Fe\n0.908860 0.281664 0.196031 Te\n0.091140 0.718336 0.803969 Te\n0.550979 0.616469 0.819750 Te\n0.449021 0.383531 0.180250 Te\n0.607936 0.229878 0.334565 W\n0.392064 0.770122 0.665435 W\n0.557710 0.913002 0.872989 C\n0.443945 0.371144 0.721514 C\n0.561443 0.655313 0.576378 C\n0.099306 0.453356 0.709469 C\n0.442290 0.086998 0.127011 C\n0.301029 0.762746 0.985778 C\n0.620388 0.882711 0.637213 C\n0.788341 0.011855 0.140243 C\n0.698971 0.237254 0.014222 C\n0.280553 0.968455 0.636212 C\n0.227982 0.408493 0.884885 C\n0.719447 0.031545 0.363788 C\n0.776260 0.251577 0.436448 C\n0.438557 0.344687 0.423622 C\n0.556055 0.628856 0.278486 C\n0.772018 0.591507 0.115115 C\n0.900694 0.546644 0.290531 C\n0.211659 0.988145 0.859757 C\n0.379612 0.117289 0.362787 C\n0.223740 0.748423 0.563552 C\n0.193171 0.350030 0.961130 O\n0.879061 0.909902 0.142265 O\n0.730888 0.281464 0.934301 O\n0.777541 0.919193 0.383713 O\n0.128744 0.736635 0.506241 O\n0.542833 0.285382 0.692654 O\n0.657431 0.595804 0.523269 O\n0.688569 0.966536 0.881763 O\n0.806829 0.649970 0.038870 O\n0.311431 0.033464 0.118237 O\n0.342569 0.404196 0.476731 O\n0.978446 0.423917 0.672924 O\n0.120939 0.090098 0.857735 O\n0.250917 0.052739 0.379154 O\n0.269112 0.718536 0.065699 O\n0.222459 0.080807 0.616287 O\n0.749083 0.947261 0.620846 O\n0.021554 0.576083 0.327076 O\n0.457167 0.714618 0.307346 O\n0.871256 0.263365 0.493759 O\n",
"nsites": 50,
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"volume_molar": 12.1601527990604,
"formula_full": "Fe4 Te4 W2 C20 O20",
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"energy": -385.40158671,
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{
"id": "mp-755965",
"created_at": "2022-09-04T14:45:42.795437Z",
"structure_string": "Li4 Ti4 Fe4 O16\n1.0\n-0.000005 -3.443651 4.870067\n6.009870 0.000015 0.000004\n0.000021 6.933615 4.902817\nLi Ti Fe O\n4 4 4 16\ndirect\n0.000001 0.250002 0.120601 Li\n0.500000 0.749997 0.620601 Li\n0.000000 0.749997 0.879398 Li\n0.499999 0.250002 0.379398 Li\n0.249999 0.749996 0.249998 Ti\n0.749995 0.249997 0.749994 Ti\n0.750004 0.749997 0.249995 Ti\n0.249999 0.250001 0.749998 Ti\n0.499999 0.000022 0.000013 Fe\n0.000009 0.999985 0.499999 Fe\n0.999987 0.500003 0.500003 Fe\n0.500010 0.499997 0.000000 Fe\n0.999998 0.529166 0.256492 O\n0.500001 0.029173 0.756491 O\n0.000000 0.970831 0.256488 O\n0.500001 0.470835 0.756491 O\n0.000001 0.029167 0.743510 O\n0.500001 0.529165 0.243509 O\n0.000000 0.470836 0.743507 O\n0.500000 0.970835 0.243511 O\n0.228077 0.749994 0.481551 O\n0.728079 0.250003 0.981553 O\n0.771921 0.749997 0.481550 O\n0.271923 0.250006 0.981552 O\n0.771921 0.249999 0.518450 O\n0.271924 0.749999 0.018451 O\n0.228075 0.250001 0.518447 O\n0.728077 0.749999 0.018450 O\n",
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"formula_full": "Li4 Ti4 Fe4 O16",
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{
"id": "mp-1033624",
"created_at": "2022-09-04T14:45:39.320196Z",
"structure_string": "Rb1 Mg6 B1 O7\n1.0\n7.856532 0.000000 0.000000\n0.000000 4.812845 0.000000\n0.000000 0.000000 4.812845\nRb Mg B O\n1 6 1 7\ndirect\n0.054298 0.000000 0.000000 Rb\n0.997943 0.500000 0.500000 Mg\n0.501880 0.500000 0.500000 Mg\n0.262184 0.000000 0.500000 Mg\n0.745288 0.000000 0.500000 Mg\n0.262184 0.500000 -0.000000 Mg\n0.745288 0.500000 0.000000 Mg\n0.503930 0.000000 0.000000 B\n0.676917 0.000000 0.000000 O\n0.248966 0.500000 0.500000 O\n0.750597 0.500000 0.500000 O\n0.998958 0.000000 0.500000 O\n0.501304 0.000000 0.500000 O\n0.998958 0.500000 -0.000000 O\n0.501304 0.500000 0.000000 O\n",
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{
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{
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{
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"structure_string": "Na1 Li1 Zr1 W1 O6\n1.0\n-0.000000 -4.034496 -4.034496\n4.034496 0.000000 -4.034496\n4.034496 -4.034496 0.000000\nNa Li Zr W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Li\n-0.000000 0.000000 -0.000000 Zr\n0.500000 0.500000 0.500000 W\n0.740522 0.259478 0.259478 O\n0.259478 0.740522 0.740522 O\n0.740522 0.259478 0.740522 O\n0.259478 0.740522 0.259478 O\n0.740522 0.740522 0.259478 O\n0.259478 0.259478 0.740522 O\n",
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"formula_full": "Na1 Li1 Zr1 W1 O6",
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{
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]
}