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{
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{
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{
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"created_at": "2022-09-04T14:36:20.467225Z",
"updated_at": "2022-09-04T14:36:20.467251Z",
"structure_string": "Fe4 B4 W4\n1.0\n3.262324 -0.000000 0.000000\n0.000000 5.728188 0.000000\n0.000000 0.000000 6.677222\nFe B W\n4 4 4\ndirect\n0.250000 0.143762 0.558485 Fe\n0.749999 0.356238 0.058485 Fe\n0.749999 0.856238 0.441515 Fe\n0.250000 0.643763 0.941515 Fe\n0.250000 0.270966 0.871441 B\n0.749999 0.229034 0.371441 B\n0.749999 0.729035 0.128559 B\n0.250000 0.770966 0.628559 B\n0.250000 0.027043 0.177662 W\n0.749999 0.472957 0.677662 W\n0.749999 0.972957 0.822338 W\n0.250000 0.527043 0.322338 W\n",
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{
"id": "jvasp-47972",
"created_at": "2022-09-04T14:36:10.293643Z",
"updated_at": "2022-09-04T14:36:10.293672Z",
"structure_string": "Fe6 O6 F6\n1.0\n0.000000 4.623026 -0.002211\n2.940207 0.000000 0.000000\n0.000000 -0.351127 -13.768709\nFe O F\n6 6 6\ndirect\n0.091194 0.000000 0.169057 Fe\n0.908807 0.000000 0.830943 Fe\n-0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.457090 0.500000 0.664215 Fe\n0.542910 0.500000 0.335785 Fe\n0.236872 0.500000 0.099130 O\n0.364235 0.000000 0.272984 O\n0.279415 0.000000 0.601439 O\n0.635765 0.000000 0.727016 O\n0.720585 0.000000 0.398561 O\n0.763128 0.500000 0.900870 O\n0.843392 0.500000 0.239573 F\n0.764734 0.500000 0.570368 F\n0.730749 0.000000 0.072501 F\n0.269251 0.000000 0.927499 F\n0.156608 0.500000 0.760427 F\n0.235267 0.500000 0.429632 F\n",
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{
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"structure_string": "Ti2 Al4 O10\n1.0\n3.616516 0.000000 0.000000\n-1.808258 4.721353 -0.000000\n0.000000 0.000000 9.742954\nTi Al O\n2 4 10\ndirect\n0.184041 0.368082 0.750000 Ti\n0.815959 0.631918 0.250000 Ti\n0.140418 0.280835 0.443405 Al\n0.859582 0.719165 0.556595 Al\n0.140418 0.280835 0.056595 Al\n0.859582 0.719165 0.943405 Al\n0.312366 0.624733 0.566517 O\n0.687634 0.375266 0.433482 O\n0.687634 0.375266 0.066517 O\n0.312366 0.624733 0.933482 O\n0.044638 0.089275 0.617004 O\n0.955363 0.910724 0.382996 O\n0.764701 0.529402 0.750000 O\n0.235299 0.470598 0.250000 O\n0.044638 0.089275 0.882996 O\n0.955363 0.910724 0.117004 O\n",
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{
"id": "jvasp-103827",
"created_at": "2022-09-04T14:36:56.291467Z",
"updated_at": "2022-09-04T14:36:56.291490Z",
"structure_string": "H6 C11 S1 O2\n1.0\n6.052808 0.023308 -0.095512\n-2.859172 4.841596 -2.700618\n-0.044380 -0.045480 7.106043\nH C S O\n6 11 1 2\ndirect\n0.197729 0.289354 0.789441 H\n0.343766 0.950237 0.365846 H\n0.274096 0.452208 0.138765 H\n0.232246 0.432570 0.563168 H\n0.615502 0.890810 0.812611 H\n0.819238 0.835557 0.540911 H\n0.994855 0.850863 0.602513 C\n0.209547 0.105372 0.742854 C\n0.003556 0.609771 0.537813 C\n0.436967 0.123919 0.820001 C\n0.225422 0.620359 0.612969 C\n0.721294 0.106575 0.312263 C\n0.678185 0.396629 0.952689 C\n0.652743 0.634997 0.088656 C\n0.484637 0.904350 0.294585 C\n0.447589 0.638268 0.169199 C\n0.440305 0.878029 0.753258 C\n0.903979 0.971727 0.174026 S\n0.774405 0.371969 0.399020 O\n0.892514 0.420129 0.940887 O\n",
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{
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"created_at": "2022-09-04T14:37:18.089518Z",
"updated_at": "2022-09-04T14:37:18.089532Z",
"structure_string": "Mn6 Zn4 O16\n1.0\n2.893798 -5.012204 -0.000000\n2.893798 5.012204 -0.000000\n0.000000 -0.000000 9.318819\nMn Zn O\n6 4 16\ndirect\n0.673084 0.836542 0.754851 Mn\n0.836542 0.673084 0.254851 Mn\n0.163459 0.836542 0.754851 Mn\n0.836542 0.163459 0.254851 Mn\n0.326917 0.163458 0.254851 Mn\n0.163458 0.326917 0.754851 Mn\n0.333334 0.666667 0.078386 Zn\n0.666667 0.333334 0.578386 Zn\n0.666667 0.333334 0.967543 Zn\n0.333334 0.666667 0.467543 Zn\n0.481970 0.518031 0.637431 O\n0.963941 0.481971 0.137431 O\n0.333334 0.666667 0.862064 O\n0.000000 0.000000 0.148977 O\n0.000000 0.000000 0.648977 O\n0.518031 0.481970 0.137431 O\n0.036060 0.518030 0.637431 O\n0.157430 0.842571 0.357560 O\n0.157429 0.314860 0.357560 O\n0.314860 0.157429 0.857560 O\n0.842571 0.157430 0.857560 O\n0.481971 0.963941 0.637431 O\n0.685141 0.842571 0.357560 O\n0.842571 0.685141 0.857560 O\n0.518030 0.036060 0.137431 O\n0.666667 0.333334 0.362064 O\n",
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{
"id": "jvasp-119745",
"created_at": "2022-09-04T14:38:49.841467Z",
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"structure_string": "Li6 Fe2 P2 C2 O14\n1.0\n6.138158 0.000000 0.000000\n0.000000 4.986581 0.500674\n0.000000 0.521460 8.883901\nLi Fe P C O\n6 2 2 2 14\ndirect\n0.767088 0.073586 0.309672 Li\n0.232913 0.073586 0.309672 Li\n0.725131 0.289146 0.763004 Li\n0.274869 0.289146 0.763004 Li\n0.771206 0.770791 -0.047882 Li\n0.228794 0.770791 -0.047882 Li\n0.500000 0.551154 0.326505 Fe\n-0.000000 0.958547 0.645504 Fe\n0.500000 0.784081 0.625895 P\n-0.000000 0.525459 0.444665 P\n-0.000000 0.223730 0.010725 C\n0.500000 0.349496 0.061671 C\n0.500000 0.255644 0.936355 O\n0.300751 0.884995 0.713212 O\n0.699249 0.884995 0.713212 O\n-0.000000 0.380322 0.613512 O\n0.500000 0.476226 0.639988 O\n-0.000000 0.837299 0.440861 O\n0.500000 0.194227 0.192022 O\n0.798477 0.440982 0.361015 O\n0.201523 0.440982 0.361015 O\n-0.000000 0.104399 0.148265 O\n0.500000 0.613789 0.065571 O\n-0.000000 0.069285 0.901754 O\n0.500000 0.898810 0.453598 O\n-0.000000 0.483805 0.969671 O\n",
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{
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"structure_string": "Ti4 Mn4 O12\n1.0\n5.163134 0.000000 0.000000\n0.000000 5.346492 0.000000\n0.000000 0.000000 7.531980\nTi Mn O\n4 4 12\ndirect\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.009597 0.950930 0.750000 Mn\n0.990403 0.049069 0.250000 Mn\n0.509596 0.549069 0.250000 Mn\n0.490403 0.450930 0.750000 Mn\n0.381388 0.948969 0.250000 O\n0.118611 0.448969 0.250000 O\n0.618611 0.051031 0.750000 O\n0.683671 0.311168 0.062249 O\n0.881388 0.551031 0.750000 O\n0.316328 0.688832 0.937751 O\n0.816327 0.811167 0.437751 O\n0.183672 0.188832 0.937751 O\n0.683671 0.311168 0.437751 O\n0.816327 0.811167 0.062249 O\n0.183672 0.188832 0.562249 O\n0.316328 0.688832 0.562249 O\n",
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"volume": 145.52950769144573,
"volume_molar": 6.2599941432242066,
"formula_full": "Li2 V4 O6 F2",
"formula_reduced": "LiV2O3F",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 2.3264313117857145,
"spacegroup": 8
}
]
}