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{
"id": "mp-756980",
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{
"id": "mp-756979",
"created_at": "2022-09-04T14:42:25.515164Z",
"structure_string": "Rb12 Cl4 O4\n1.0\n7.718872 0.000000 0.000000\n0.000000 7.737949 0.000000\n0.000000 0.000000 10.958862\nRb Cl O\n12 4 4\ndirect\n0.072500 0.477560 0.250000 Rb\n0.200532 0.200624 0.534830 Rb\n0.200532 0.200624 0.965170 Rb\n0.299468 0.700624 0.965170 Rb\n0.299468 0.700624 0.534830 Rb\n0.427500 0.977560 0.250000 Rb\n0.572500 0.022440 0.750000 Rb\n0.700532 0.299376 0.034830 Rb\n0.700532 0.299376 0.465170 Rb\n0.799468 0.799376 0.034830 Rb\n0.799468 0.799376 0.465170 Rb\n0.927500 0.522440 0.750000 Rb\n0.997393 0.033778 0.250000 Cl\n0.502607 0.533778 0.250000 Cl\n0.497393 0.466222 0.750000 Cl\n0.002607 0.966222 0.750000 Cl\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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{
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"structure_string": "Ba12 Cl8 O8\n1.0\n6.278496 0.000000 0.000000\n0.000000 7.391683 0.000000\n0.000000 0.000000 19.213905\nBa Cl O\n12 8 8\ndirect\n0.250000 0.157147 0.023373 Ba\n0.250000 0.680634 0.106532 Ba\n0.750000 0.044702 0.163942 Ba\n0.250000 0.544702 0.336058 Ba\n0.750000 0.180634 0.393468 Ba\n0.750000 0.657147 0.476627 Ba\n0.250000 0.342853 0.523373 Ba\n0.250000 0.819366 0.606532 Ba\n0.750000 0.455298 0.663942 Ba\n0.250000 0.955298 0.836058 Ba\n0.750000 0.319366 0.893468 Ba\n0.750000 0.842853 0.976627 Ba\n0.750000 0.407921 0.058403 Cl\n0.250000 0.210633 0.231851 Cl\n0.750000 0.710633 0.268149 Cl\n0.250000 0.907921 0.441597 Cl\n0.750000 0.092079 0.558403 Cl\n0.250000 0.289367 0.731851 Cl\n0.750000 0.789367 0.768149 Cl\n0.250000 0.592079 0.941597 Cl\n0.499723 0.915794 0.080652 O\n0.000277 0.915794 0.080652 O\n0.999723 0.415794 0.419348 O\n0.500277 0.415794 0.419348 O\n0.499723 0.584206 0.580652 O\n0.000277 0.584206 0.580652 O\n0.999723 0.084206 0.919348 O\n0.500277 0.084206 0.919348 O\n",
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{
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{
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"structure_string": "Li3 Cr2 Ni2 O8\n1.0\n2.953668 5.018757 0.000000\n-2.953668 5.018757 0.000000\n0.000000 3.320852 4.803672\nLi Cr Ni O\n3 2 2 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.769777 0.212123 0.773424 O\n0.230227 0.230227 0.783298 O\n0.212123 0.769777 0.773424 O\n0.251373 0.251373 0.229638 O\n0.748627 0.748627 0.770362 O\n0.787877 0.230223 0.226576 O\n0.769773 0.769773 0.216702 O\n0.230223 0.787877 0.226576 O\n",
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{
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{
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{
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"structure_string": "Li3 Mn1 Cu2 O6\n1.0\n1.441661 6.535925 0.000000\n-1.441661 6.535925 0.000000\n0.000000 1.258679 5.719812\nLi Mn Cu O\n3 1 2 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.169900 0.169900 0.167176 Li\n0.830100 0.830100 0.832824 Li\n0.500000 0.500000 0.000000 Mn\n0.170772 0.170772 0.657946 Cu\n0.829228 0.829228 0.342054 Cu\n0.653934 0.653934 0.908189 O\n0.334553 0.334553 0.572213 O\n0.346066 0.346066 0.091811 O\n0.007057 0.007057 0.217700 O\n0.992943 0.992943 0.782300 O\n0.665447 0.665447 0.427787 O\n",
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],
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"density": 4.603833310240526,
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"formula_full": "Li3 Mn1 Cu2 O6",
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"updated_at": "2021-11-28T01:37:00.777000Z",
"spacegroup": 12
},
{
"id": "mp-756972",
"created_at": "2022-09-04T14:47:57.409505Z",
"structure_string": "Li12 Ti8 Cr4 O24\n1.0\n-3.549106 -5.653322 -0.007488\n6.099972 -2.803939 -0.006602\n-2.570662 2.327734 10.059473\nLi Ti Cr O\n12 8 4 24\ndirect\n0.708608 0.209869 0.876266 Li\n0.457308 0.956615 0.623465 Li\n0.208172 0.706242 0.374106 Li\n0.958277 0.459842 0.126070 Li\n0.369915 0.882340 0.876263 Li\n0.118417 0.632872 0.624388 Li\n0.869223 0.384076 0.375490 Li\n0.619361 0.134522 0.126603 Li\n0.047841 0.534154 0.874879 Li\n0.797426 0.284371 0.623774 Li\n0.546920 0.032665 0.373535 Li\n0.297651 0.782126 0.124978 Li\n0.746341 0.748450 0.754132 Ti\n0.490536 0.490051 0.500730 Ti\n0.236063 0.236833 0.251634 Ti\n0.993053 0.996185 0.005655 Ti\n0.676924 0.677716 0.998869 Ti\n0.421322 0.418926 0.745065 Ti\n0.171559 0.169292 0.493904 Ti\n0.931057 0.929669 0.249543 Ti\n0.084128 0.084414 0.750725 Cr\n0.831437 0.831101 0.499529 Cr\n0.584175 0.584244 0.250542 Cr\n0.333814 0.333426 0.999916 Cr\n0.051444 0.826022 0.814317 O\n0.799287 0.574594 0.564657 O\n0.550749 0.326890 0.315373 O\n0.301489 0.077099 0.063832 O\n0.368156 0.589818 0.934299 O\n0.116138 0.341960 0.686253 O\n0.863292 0.088900 0.436174 O\n0.616626 0.840305 0.184610 O\n0.724450 0.483147 0.813670 O\n0.477857 0.229740 0.564461 O\n0.235020 0.975665 0.315637 O\n0.977892 0.731032 0.063638 O\n0.687348 0.937605 0.935172 O\n0.443258 0.683953 0.685576 O\n0.188807 0.436630 0.437110 O\n0.931939 0.188759 0.184181 O\n0.385107 0.160460 0.813291 O\n0.132141 0.909729 0.564982 O\n0.886056 0.661071 0.314463 O\n0.633530 0.413593 0.064381 O\n0.032364 0.256821 0.936461 O\n0.783547 0.007384 0.686008 O\n0.531097 0.754448 0.436090 O\n0.282872 0.504383 0.185304 O\n",
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],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.9327583716779757,
"density_atomic": 0.10742923119112782,
"volume": 446.8057666223357,
"volume_molar": 5.605681706207116,
"formula_full": "Li12 Ti8 Cr4 O24",
"formula_reduced": "Li3Ti2CrO6",
"formula_anonymous": "AB2C3D6",
"energy": -375.99259676,
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"updated_at": "2021-11-28T01:38:18.462000Z",
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},
{
"id": "mp-756971",
"created_at": "2022-09-04T14:45:37.867599Z",
"structure_string": "Dy1 Fe2 O4\n1.0\n8.447756 -1.773361 0.000000\n8.447756 1.773361 0.000000\n8.075491 0.000000 3.048908\nDy Fe O\n1 2 4\ndirect\n0.500000 0.500000 0.500000 Dy\n0.713196 0.713196 0.713196 Fe\n0.286804 0.286804 0.286804 Fe\n0.791900 0.791900 0.791900 O\n0.628353 0.628353 0.628353 O\n0.208100 0.208100 0.208100 O\n0.371647 0.371647 0.371647 O\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "Dy-Fe-O",
"density": 6.147435022710742,
"density_atomic": 0.07662759759008912,
"volume": 91.35089993876264,
"volume_molar": 7.858971114055771,
"formula_full": "Dy1 Fe2 O4",
"formula_reduced": "Dy(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -57.85920186,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:03.244000Z",
"spacegroup": 166
},
{
"id": "mp-756970",
"created_at": "2022-09-04T14:42:27.642220Z",
"structure_string": "Al4 Se6 O24\n1.0\n7.906698 -4.241363 0.000000\n7.906698 4.241363 0.000000\n5.631519 0.000000 6.985058\nAl Se O\n4 6 24\ndirect\n0.648146 0.648146 0.648146 Al\n0.856483 0.856483 0.856483 Al\n0.143517 0.143517 0.143517 Al\n0.351854 0.351854 0.351854 Al\n0.964252 0.540041 0.248775 Se\n0.540041 0.248775 0.964252 Se\n0.248775 0.964252 0.540041 Se\n0.751225 0.035748 0.459959 Se\n0.459959 0.751225 0.035748 Se\n0.035748 0.459959 0.751225 Se\n0.804745 0.517249 0.470251 O\n0.881836 0.753923 0.097132 O\n0.989936 0.369303 0.203324 O\n0.521479 0.221456 0.173710 O\n0.753923 0.097132 0.881836 O\n0.517249 0.470251 0.804745 O\n0.470251 0.804745 0.517249 O\n0.221456 0.173710 0.521479 O\n0.796676 0.010064 0.630697 O\n0.173710 0.521479 0.221456 O\n0.902868 0.118164 0.246077 O\n0.630697 0.796676 0.010064 O\n0.369303 0.203324 0.989936 O\n0.097132 0.881836 0.753923 O\n0.826290 0.478521 0.778544 O\n0.203324 0.989936 0.369303 O\n0.778544 0.826290 0.478521 O\n0.529749 0.195255 0.482751 O\n0.482751 0.529749 0.195255 O\n0.246077 0.902868 0.118164 O\n0.478521 0.778544 0.826290 O\n0.010064 0.630697 0.796676 O\n0.118164 0.246077 0.902868 O\n0.195255 0.482751 0.529749 O\n",
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"elements": [
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],
"chemical_system": "Al-O-Se",
"density": 3.422772384174041,
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"volume": 468.4903036812113,
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"formula_full": "Al4 Se6 O24",
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"energy": -214.5774607,
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},
{
"id": "mp-756969",
"created_at": "2022-09-04T14:42:24.664271Z",
"structure_string": "Li6 V3 Fe3 O12\n1.0\n5.183535 0.000000 0.000000\n-0.013969 6.020323 0.000000\n-2.535909 -1.542511 7.315903\nLi V Fe O\n6 3 3 12\ndirect\n0.998068 0.080398 0.833247 Li\n0.998512 0.247780 0.497835 Li\n0.001076 0.587027 0.832537 Li\n0.001932 0.919602 0.166753 Li\n0.998924 0.412973 0.167463 Li\n0.001488 0.752220 0.502165 Li\n0.499381 0.334660 0.833394 V\n0.500619 0.665340 0.166606 V\n0.500000 0.500000 0.500000 V\n0.501314 0.835752 0.832798 Fe\n0.498686 0.164248 0.167202 Fe\n0.500000 0.000000 0.500000 Fe\n0.726221 0.621520 0.992810 O\n0.728905 0.121589 0.997097 O\n0.726009 0.452234 0.329959 O\n0.727449 0.952994 0.326930 O\n0.724425 0.294269 0.659729 O\n0.730597 0.800384 0.664033 O\n0.271095 0.878411 0.002903 O\n0.273779 0.378480 0.007190 O\n0.269403 0.199616 0.335967 O\n0.275575 0.705731 0.340271 O\n0.272551 0.047006 0.673070 O\n0.273991 0.547766 0.670041 O\n",
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],
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]
}