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{
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{
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{
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"structure_string": "Tm1 Cu1\n1.0\n3.415110 0.000000 0.000000\n0.000000 3.415110 0.000000\n0.000000 0.000000 3.415110\nTm Cu\n1 1\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Cu\n",
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{
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{
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"structure_string": "Ba4 Pr1 Ho1 Cu6 O14\n1.0\n3.868705 0.000000 0.000000\n0.000000 3.944358 0.000000\n0.000000 0.000000 23.774816\nBa Pr Ho Cu O\n4 1 1 6 14\ndirect\n0.500000 0.500000 0.839703 Ba\n0.500000 0.500000 0.340524 Ba\n0.500000 0.500000 0.160297 Ba\n0.500000 0.500000 0.659476 Ba\n0.500000 0.500000 0.000000 Pr\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.923229 Cu\n0.000000 0.000000 0.426449 Cu\n0.000000 0.000000 0.076771 Cu\n0.000000 0.000000 0.573551 Cu\n0.000000 0.000000 0.749804 Cu\n0.000000 0.000000 0.250196 Cu\n0.000000 0.000000 0.828918 O\n0.000000 0.000000 0.329744 O\n0.000000 0.000000 0.171082 O\n0.000000 0.000000 0.670256 O\n0.500000 0.000000 0.935196 O\n0.500000 0.000000 0.440646 O\n0.500000 0.000000 0.064804 O\n0.500000 0.000000 0.559354 O\n0.000000 0.500000 0.934649 O\n0.000000 0.500000 0.440210 O\n0.000000 0.500000 0.065351 O\n0.000000 0.500000 0.559790 O\n0.000000 0.500000 0.749525 O\n0.000000 0.500000 0.250475 O\n",
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{
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"structure_string": "Mn4 S4 O24\n1.0\n5.961207 0.000000 0.000000\n0.000000 9.814808 0.000000\n0.000000 0.000000 10.729175\nMn S O\n4 4 24\ndirect\n0.250000 0.443562 0.820243 Mn\n0.250000 0.056438 0.320243 Mn\n0.750000 0.556438 0.179757 Mn\n0.750000 0.943562 0.679757 Mn\n0.750000 0.361306 0.544884 S\n0.750000 0.138694 0.044884 S\n0.250000 0.638694 0.455116 S\n0.250000 0.861306 0.955116 S\n0.750000 0.396567 0.415074 O\n0.750000 0.103433 0.915074 O\n0.250000 0.603433 0.584926 O\n0.250000 0.896567 0.084926 O\n0.540925 0.344016 0.609481 O\n0.959075 0.155984 0.109481 O\n0.040925 0.655984 0.390519 O\n0.459075 0.844016 0.890519 O\n0.459075 0.655984 0.390519 O\n0.040925 0.844016 0.890519 O\n0.959075 0.344016 0.609481 O\n0.540925 0.155984 0.109481 O\n0.750000 0.715537 0.144582 O\n0.750000 0.784463 0.644582 O\n0.250000 0.284463 0.855418 O\n0.250000 0.215537 0.355418 O\n0.477997 0.525471 0.848440 O\n0.022003 0.974529 0.348440 O\n0.977997 0.474529 0.151560 O\n0.522003 0.025471 0.651560 O\n0.522003 0.474529 0.151560 O\n0.977997 0.025471 0.651560 O\n0.022003 0.525471 0.848440 O\n0.477997 0.974529 0.348440 O\n",
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{
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{
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{
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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"structure_string": "Cr8 P16 O52\n1.0\n8.951776 0.000000 0.000000\n0.000000 8.258571 0.000000\n0.000000 3.627847 12.820365\nCr P O\n8 16 52\ndirect\n0.503828 0.438765 0.760532 Cr\n0.003828 0.561235 0.739468 Cr\n0.496172 0.561235 0.239468 Cr\n0.996172 0.438765 0.260532 Cr\n0.497363 0.041177 0.777465 Cr\n0.997363 0.958823 0.722535 Cr\n0.502637 0.958823 0.222535 Cr\n0.002637 0.041177 0.277465 Cr\n0.700332 0.785331 0.660687 P\n0.200332 0.214669 0.839313 P\n0.299668 0.214669 0.339313 P\n0.799668 0.785331 0.160687 P\n0.777336 0.286705 0.658094 P\n0.277336 0.713295 0.841906 P\n0.222664 0.713295 0.341906 P\n0.722664 0.286705 0.158094 P\n0.742985 0.864385 0.430839 P\n0.242985 0.135615 0.069161 P\n0.257015 0.135615 0.569161 P\n0.757015 0.864385 0.930839 P\n0.751856 0.498056 0.432894 P\n0.251856 0.501944 0.067106 P\n0.248144 0.501944 0.567106 P\n0.748144 0.498056 0.932894 P\n0.622655 0.886830 0.722888 O\n0.122655 0.113170 0.777112 O\n0.377345 0.113170 0.277112 O\n0.877345 0.886830 0.222888 O\n0.381484 0.601486 0.804021 O\n0.881484 0.398514 0.695979 O\n0.618516 0.398514 0.195979 O\n0.118516 0.601486 0.304021 O\n0.623361 0.979666 0.906186 O\n0.123361 0.020334 0.593814 O\n0.376639 0.020334 0.093814 O\n0.876639 0.979666 0.406186 O\n0.641222 0.608650 0.678605 O\n0.141222 0.391350 0.821395 O\n0.358778 0.391350 0.321395 O\n0.858778 0.608650 0.178605 O\n0.387240 0.105176 0.642312 O\n0.887240 0.894824 0.857688 O\n0.390111 0.469409 0.628471 O\n0.612760 0.894824 0.357688 O\n0.348194 0.874685 0.851274 O\n0.848194 0.125315 0.648726 O\n0.651806 0.125315 0.148726 O\n0.151806 0.874685 0.351274 O\n0.824053 0.879797 0.039177 O\n0.324053 0.120203 0.460823 O\n0.175947 0.120203 0.960823 O\n0.675947 0.879797 0.539177 O\n0.695707 0.672758 0.955531 O\n0.195707 0.327242 0.544469 O\n0.304293 0.327242 0.044469 O\n0.804293 0.672758 0.455531 O\n0.789953 0.381768 0.044997 O\n0.289953 0.618232 0.455003 O\n0.210047 0.618232 0.955003 O\n0.710047 0.381768 0.544997 O\n0.869414 0.252011 0.224990 O\n0.369414 0.747989 0.275010 O\n0.130586 0.747989 0.775010 O\n0.630586 0.252011 0.724990 O\n0.124790 0.222663 0.323487 O\n0.624790 0.777337 0.176513 O\n0.875210 0.777337 0.676513 O\n0.375210 0.222663 0.823487 O\n0.881941 0.418155 0.392923 O\n0.381941 0.581845 0.107077 O\n0.118059 0.581845 0.607077 O\n0.618059 0.418155 0.892923 O\n0.109889 0.469409 0.128471 O\n0.609889 0.530591 0.371529 O\n0.890111 0.530591 0.871529 O\n0.112760 0.105176 0.142312 O\n",
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"energy": -618.8784033900001,
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]
}