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{
"id": "mp-758688",
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"structure_string": "Li8 Cu4 F16\n1.0\n7.873430 0.000000 0.000000\n0.000000 7.873430 0.000000\n0.000000 0.000000 5.434546\nLi Cu F\n8 4 16\ndirect\n0.206503 0.206503 0.250000 Li\n0.793497 0.206503 0.750000 Li\n0.293497 0.293497 0.750000 Li\n0.706503 0.293497 0.250000 Li\n0.293497 0.706503 0.250000 Li\n0.706503 0.706503 0.750000 Li\n0.206503 0.793497 0.750000 Li\n0.793497 0.793497 0.250000 Li\n0.500000 0.000000 0.039720 Cu\n0.500000 0.000000 0.539720 Cu\n0.000000 0.500000 0.460280 Cu\n0.000000 0.500000 0.960280 Cu\n0.274258 0.082429 0.549181 F\n0.725742 0.082429 0.049181 F\n0.417571 0.225742 0.049181 F\n0.582429 0.225742 0.549181 F\n0.082429 0.274258 0.950819 F\n0.917571 0.274258 0.450819 F\n0.225742 0.417571 0.450819 F\n0.774258 0.417571 0.950819 F\n0.225742 0.582429 0.950819 F\n0.774258 0.582429 0.450819 F\n0.917571 0.725742 0.950819 F\n0.082429 0.725742 0.450819 F\n0.417571 0.774258 0.549181 F\n0.582429 0.774258 0.049181 F\n0.274258 0.917571 0.049181 F\n0.725742 0.917571 0.549181 F\n",
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{
"id": "mp-1205163",
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"structure_string": "Fe4 P8 C4 O32\n1.0\n-0.007453 8.318144 -1.796523\n10.394574 0.089445 -2.602576\n1.179655 0.600661 -10.384440\nFe P C O\n4 8 4 32\ndirect\n0.206460 0.393025 0.108066 Fe\n0.793540 0.606975 0.891934 Fe\n0.185313 0.892764 0.115276 Fe\n0.814687 0.107236 0.884724 Fe\n0.971341 0.235494 0.300686 P\n0.028659 0.764506 0.699314 P\n0.113045 0.184098 0.002388 P\n0.886955 0.815902 0.997612 P\n0.599986 0.333149 0.972663 P\n0.400014 0.666851 0.027337 P\n0.594485 0.286100 0.680013 P\n0.405515 0.713900 0.319987 P\n0.017005 0.116124 0.199763 C\n0.982995 0.883876 0.800237 C\n0.419265 0.589439 0.214450 C\n0.580735 0.410561 0.785550 C\n0.555774 0.650642 0.926136 O\n0.444226 0.349358 0.073864 O\n0.195314 0.320687 0.958590 O\n0.804686 0.679313 0.041410 O\n0.510751 0.991428 0.721427 O\n0.489249 0.008572 0.278573 O\n0.237338 0.073464 0.990203 O\n0.762662 0.926536 0.009797 O\n0.984051 0.183995 0.923695 O\n0.015949 0.816005 0.076305 O\n0.022627 0.992763 0.250521 O\n0.977373 0.007237 0.749479 O\n0.593453 0.526348 0.714845 O\n0.406547 0.473652 0.285155 O\n0.635973 0.187346 0.988716 O\n0.364027 0.812654 0.011284 O\n0.251314 0.584808 0.039813 O\n0.748686 0.415192 0.960187 O\n0.842175 0.188250 0.433914 O\n0.157825 0.811750 0.566086 O\n0.265699 0.802613 0.288461 O\n0.734301 0.197387 0.711539 O\n0.158480 0.244471 0.296209 O\n0.841520 0.755529 0.703791 O\n0.962269 0.372931 0.182718 O\n0.037731 0.627069 0.817282 O\n0.480986 0.684192 0.437483 O\n0.519014 0.315808 0.562517 O\n0.445104 0.065473 0.365168 O\n0.554896 0.934527 0.634832 O\n0.802854 0.631509 0.403393 O\n0.197146 0.368491 0.596607 O\n",
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"formula_full": "Fe4 P8 C4 O32",
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"formula_anonymous": "ABC2D8",
"energy": -328.22618955,
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},
{
"id": "mp-568661",
"created_at": "2022-09-04T14:46:25.168543Z",
"structure_string": "Cd1 In2 Se4\n1.0\n-2.944197 2.944197 6.081765\n2.944197 -2.944197 6.081765\n2.944197 2.944197 -6.081765\nCd In Se\n1 2 4\ndirect\n0.500000 0.500000 0.000000 Cd\n0.250000 0.750000 0.500000 In\n0.750000 0.250000 0.500000 In\n0.342307 0.892407 0.000000 Se\n0.657693 0.657693 0.550100 Se\n0.892407 0.342307 0.000000 Se\n0.107593 0.107593 0.449900 Se\n",
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"formula_full": "Cd1 In2 Se4",
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"formula_anonymous": "AB2C4",
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},
{
"id": "mp-555258",
"created_at": "2022-09-04T14:46:25.061323Z",
"structure_string": "Ba24 Na8 Ru16 O72\n1.0\n11.926123 0.000000 0.000000\n-5.963061 10.310126 0.000000\n0.000000 0.000000 14.602536\nBa Na Ru O\n24 8 16 72\ndirect\n0.998684 0.997368 0.750000 Ba\n0.001316 0.002632 0.250000 Ba\n0.661841 0.823892 0.596220 Ba\n0.831998 0.663996 0.414356 Ba\n0.162051 0.823892 0.596220 Ba\n0.994822 0.491444 0.750000 Ba\n0.162051 0.823892 0.903780 Ba\n0.661841 0.823892 0.903780 Ba\n0.498506 0.997013 0.750000 Ba\n0.338159 0.176108 0.096220 Ba\n0.332035 0.664070 0.084695 Ba\n0.837949 0.176108 0.096220 Ba\n0.168002 0.336004 0.914356 Ba\n0.501494 0.002987 0.250000 Ba\n0.005178 0.508556 0.250000 Ba\n0.837949 0.176108 0.403780 Ba\n0.667965 0.335930 0.584695 Ba\n0.831998 0.663996 0.085644 Ba\n0.332035 0.664070 0.415305 Ba\n0.667965 0.335930 0.915305 Ba\n0.496621 0.491444 0.750000 Ba\n0.503379 0.508556 0.250000 Ba\n0.338159 0.176108 0.403780 Ba\n0.168002 0.336004 0.585644 Ba\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.830988 0.161872 0.653758 Ru\n0.168934 0.337867 0.336630 Ru\n0.669117 0.838128 0.153758 Ru\n0.668818 0.337635 0.336541 Ru\n0.168934 0.337867 0.163370 Ru\n0.169012 0.838128 0.346242 Ru\n0.668818 0.337635 0.163459 Ru\n0.331182 0.662365 0.836541 Ru\n0.330883 0.161872 0.846242 Ru\n0.831066 0.662133 0.836630 Ru\n0.669117 0.838128 0.346242 Ru\n0.831066 0.662133 0.663370 Ru\n0.330883 0.161872 0.653758 Ru\n0.331182 0.662365 0.663459 Ru\n0.830988 0.161872 0.846242 Ru\n0.169012 0.838128 0.153758 Ru\n0.094482 0.683758 0.414409 O\n0.592225 0.415887 0.406358 O\n0.589275 0.683758 0.414409 O\n0.174364 0.087752 0.591434 O\n0.913388 0.087752 0.591434 O\n0.490537 0.745067 0.750000 O\n0.748015 0.496029 0.250000 O\n0.176338 0.584113 0.593642 O\n0.406977 0.813954 0.589687 O\n0.589275 0.683758 0.085591 O\n0.907398 0.584479 0.907381 O\n0.247720 0.257661 0.250000 O\n0.407775 0.584113 0.906358 O\n0.322919 0.415521 0.407381 O\n0.823662 0.415887 0.093642 O\n0.407982 0.081866 0.907920 O\n0.407982 0.081866 0.592080 O\n0.737536 0.759787 0.250000 O\n0.745470 0.254933 0.250000 O\n0.746011 0.986178 0.250000 O\n0.407775 0.584113 0.593642 O\n0.326116 0.918134 0.092080 O\n0.907398 0.584479 0.592619 O\n0.825636 0.912248 0.091434 O\n0.240166 0.986178 0.250000 O\n0.406977 0.813954 0.910313 O\n0.253989 0.013822 0.750000 O\n0.758277 0.235703 0.750000 O\n0.593023 0.186046 0.410313 O\n0.176338 0.584113 0.906358 O\n0.009941 0.257661 0.250000 O\n0.913388 0.087752 0.908566 O\n0.990059 0.742339 0.750000 O\n0.174364 0.087752 0.908566 O\n0.759834 0.013822 0.750000 O\n0.673884 0.081866 0.592080 O\n0.092602 0.415521 0.407381 O\n0.251985 0.503971 0.750000 O\n0.592018 0.918134 0.092080 O\n0.410725 0.316242 0.914409 O\n0.322919 0.415521 0.092619 O\n0.677081 0.584479 0.907381 O\n0.977749 0.240213 0.750000 O\n0.086612 0.912248 0.091434 O\n0.248424 0.496847 0.250000 O\n0.092287 0.184574 0.091609 O\n0.094482 0.683758 0.085591 O\n0.825636 0.912248 0.408566 O\n0.592225 0.415887 0.093642 O\n0.752280 0.742339 0.750000 O\n0.751576 0.503153 0.750000 O\n0.092287 0.184574 0.408391 O\n0.905518 0.316242 0.585591 O\n0.907713 0.815426 0.591609 O\n0.326116 0.918134 0.407920 O\n0.092602 0.415521 0.092619 O\n0.522575 0.764297 0.250000 O\n0.022251 0.759787 0.250000 O\n0.823662 0.415887 0.406358 O\n0.907713 0.815426 0.908391 O\n0.905518 0.316242 0.914409 O\n0.593023 0.186046 0.089687 O\n0.086612 0.912248 0.408566 O\n0.241723 0.764297 0.250000 O\n0.592018 0.918134 0.407920 O\n0.477425 0.235703 0.750000 O\n0.673884 0.081866 0.907920 O\n0.677081 0.584479 0.592619 O\n0.410725 0.316242 0.585591 O\n0.262464 0.240213 0.750000 O\n0.509463 0.254933 0.250000 O\n0.254530 0.745067 0.750000 O\n",
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"spacegroup": 51
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{
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"created_at": "2022-09-04T14:46:25.067197Z",
"structure_string": "Cd6 Te2 O12\n1.0\n5.732405 0.000000 0.000000\n0.000000 5.591324 0.000000\n0.000000 5.569488 8.221280\nCd Te O\n6 2 12\ndirect\n0.955037 0.247405 0.240538 Cd\n0.455037 0.752595 0.259462 Cd\n0.044963 0.752595 0.759462 Cd\n0.544963 0.247405 0.740538 Cd\n0.000000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.278008 0.915920 0.916994 O\n0.778008 0.084080 0.583006 O\n0.721992 0.084080 0.083006 O\n0.221992 0.915920 0.416994 O\n0.177156 0.238821 0.050084 O\n0.677156 0.761179 0.449916 O\n0.822844 0.761179 0.949916 O\n0.322844 0.238821 0.550084 O\n0.424445 0.659441 0.720380 O\n0.924445 0.340559 0.779620 O\n0.575555 0.340559 0.279620 O\n0.075555 0.659441 0.220380 O\n",
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"spacegroup": 14
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{
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"structure_string": "Pm2 Ga1 Ag1\n1.0\n0.000000 3.717422 3.717422\n3.717422 0.000000 3.717422\n3.717422 3.717422 0.000000\nPm Ga Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n",
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{
"id": "mp-768940",
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"structure_string": "Cr8 S12 O48\n1.0\n8.627999 0.000000 0.000000\n0.000000 8.278056 0.000000\n0.000000 8.148941 11.728804\nCr S O\n8 12 48\ndirect\n0.969651 0.363102 0.888183 Cr\n0.469651 0.636898 0.611817 Cr\n0.033040 0.867677 0.384640 Cr\n0.533040 0.132323 0.115360 Cr\n0.466960 0.867677 0.884640 Cr\n0.966960 0.132323 0.615360 Cr\n0.530349 0.363102 0.388183 Cr\n0.030349 0.636898 0.111817 Cr\n0.752426 0.547153 0.492470 S\n0.619827 0.258030 0.849055 S\n0.886900 0.969684 0.145438 S\n0.119827 0.741970 0.650945 S\n0.386900 0.030316 0.354562 S\n0.252426 0.452847 0.007530 S\n0.747574 0.547153 0.992470 S\n0.613100 0.969684 0.645438 S\n0.880173 0.258030 0.349055 S\n0.113100 0.030316 0.854562 S\n0.380173 0.741970 0.150945 S\n0.247574 0.452847 0.507530 S\n0.128674 0.606733 0.447158 O\n0.113729 0.155314 0.898593 O\n0.322013 0.454325 0.601119 O\n0.425729 0.872646 0.186046 O\n0.639803 0.513587 0.580006 O\n0.789877 0.288379 0.831007 O\n0.584211 0.161455 0.970755 O\n0.996753 0.883609 0.241745 O\n0.730106 0.977090 0.185036 O\n0.823653 0.743396 0.441398 O\n0.532951 0.446241 0.780154 O\n0.032951 0.553759 0.719846 O\n0.937646 0.173495 0.055746 O\n0.437646 0.826505 0.444254 O\n0.323653 0.256604 0.058602 O\n0.230106 0.022910 0.314964 O\n0.084211 0.838545 0.529245 O\n0.496753 0.116391 0.258255 O\n0.289877 0.711621 0.668993 O\n0.139803 0.486413 0.919994 O\n0.822013 0.545675 0.898881 O\n0.613729 0.844686 0.601407 O\n0.925729 0.127354 0.313954 O\n0.628674 0.393267 0.052842 O\n0.371326 0.606733 0.947158 O\n0.074271 0.872646 0.686046 O\n0.386271 0.155314 0.398593 O\n0.177987 0.454325 0.101119 O\n0.860197 0.513587 0.080006 O\n0.710123 0.288379 0.331007 O\n0.503247 0.883609 0.741745 O\n0.915789 0.161455 0.470755 O\n0.769894 0.977090 0.685036 O\n0.676347 0.743396 0.941398 O\n0.562354 0.173495 0.555746 O\n0.062354 0.826505 0.944254 O\n0.967049 0.446241 0.280154 O\n0.467049 0.553759 0.219846 O\n0.176347 0.256604 0.558602 O\n0.269894 0.022910 0.814964 O\n0.003247 0.116391 0.758255 O\n0.415789 0.838545 0.029245 O\n0.210123 0.711621 0.168993 O\n0.360197 0.486413 0.419994 O\n0.574271 0.127354 0.813954 O\n0.677987 0.545675 0.398881 O\n0.886271 0.844686 0.101407 O\n0.871326 0.393267 0.552842 O\n",
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