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{
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{
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"structure_string": "Ag8 Bi4 O12\n1.0\n6.145028 -0.000000 0.000000\n-0.000000 6.274408 0.000000\n0.000000 0.000000 9.805283\nAg Bi O\n8 4 12\ndirect\n0.720675 0.750000 0.250000 Ag\n0.500000 0.000000 0.500000 Ag\n0.220675 0.750000 0.750000 Ag\n0.779326 0.250000 0.250000 Ag\n0.000000 0.000000 0.500000 Ag\n0.279326 0.250000 0.750000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.750000 0.000000 0.896051 Bi\n0.250000 0.000000 0.103949 Bi\n0.250000 0.500000 0.396051 Bi\n0.750000 0.500000 0.603948 Bi\n0.860418 0.750000 0.750000 O\n0.434291 0.686274 0.564605 O\n0.565709 0.186274 0.064605 O\n0.934292 0.813726 0.064605 O\n0.434291 0.813726 0.935395 O\n0.934292 0.686274 0.435395 O\n0.360418 0.750000 0.250000 O\n0.065709 0.186274 0.935395 O\n0.139582 0.250000 0.250000 O\n0.639582 0.250000 0.750000 O\n0.565709 0.313726 0.435395 O\n0.065709 0.313726 0.564605 O\n",
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{
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{
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"structure_string": "Os4 O8 F12\n1.0\n5.022960 0.000000 0.000000\n0.000000 5.335787 -0.906837\n0.000000 0.043615 12.103721\nOs O F\n4 8 12\ndirect\n0.491858 0.187396 0.052252 Os\n0.027416 0.809571 0.333218 Os\n0.972584 0.809572 0.833218 Os\n0.508142 0.187396 0.552252 Os\n0.621622 0.424352 0.995573 O\n0.331292 0.673033 0.301374 O\n0.880815 0.608607 0.411053 O\n0.141292 0.752363 0.708668 O\n0.119185 0.608607 0.911053 O\n0.858708 0.752362 0.208668 O\n0.378378 0.424352 0.495573 O\n0.668709 0.673034 0.801374 O\n0.357972 0.256927 0.697584 F\n0.171578 0.342040 0.111123 F\n0.184384 0.970537 0.501785 F\n0.642028 0.256927 0.197585 F\n0.304556 0.053769 0.904687 F\n0.815616 0.970536 0.001785 F\n0.136784 0.141506 0.319630 F\n0.828422 0.342040 0.611123 F\n0.367884 0.880536 0.089188 F\n0.695444 0.053769 0.404687 F\n0.863216 0.141507 0.819630 F\n0.632116 0.880536 0.589188 F\n",
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{
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"structure_string": "Sm4 Be4 F16\n1.0\n5.272448 0.000000 0.000000\n0.000000 6.774663 0.000000\n0.000000 0.000000 8.246358\nSm Be F\n4 4 16\ndirect\n0.783539 0.899651 0.863221 Sm\n0.283539 0.100348 0.136779 Sm\n0.783539 0.600348 0.363221 Sm\n0.283539 0.399652 0.636779 Sm\n0.283475 0.634230 0.050585 Be\n0.783476 0.365770 0.949415 Be\n0.783476 0.134230 0.449415 Be\n0.283475 0.865769 0.550585 Be\n0.783424 0.942431 0.350685 F\n0.283424 0.057569 0.649315 F\n0.783424 0.557568 0.850685 F\n0.783418 0.410378 0.131882 F\n0.046436 0.730285 0.596665 F\n0.546436 0.269715 0.403335 F\n0.046436 0.769714 0.096665 F\n0.546436 0.230285 0.903335 F\n0.020508 0.269705 0.403365 F\n0.520508 0.730294 0.596636 F\n0.020508 0.230295 0.903365 F\n0.520508 0.769705 0.096636 F\n0.283418 0.910378 0.368118 F\n0.783418 0.089622 0.631882 F\n0.283418 0.589621 0.868118 F\n0.283424 0.442431 0.149315 F\n",
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{
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"structure_string": "Si12 P12\n1.0\n3.552551 0.000000 0.000000\n-1.776276 10.378144 0.000000\n0.000000 0.000000 13.750400\nSi P\n12 12\ndirect\n0.171065 0.342130 0.737479 Si\n0.798380 0.596761 0.665154 Si\n0.204577 0.409157 0.336868 Si\n0.795421 0.590842 0.836868 Si\n0.566971 0.133944 0.352011 Si\n0.433027 0.866056 0.852011 Si\n0.201619 0.403238 0.165154 Si\n0.436059 0.872122 0.680123 Si\n0.939535 0.879073 0.279847 Si\n0.060463 0.120927 0.779847 Si\n0.828934 0.657869 0.237479 Si\n0.563939 0.127878 0.180123 Si\n0.310025 0.620052 0.134842 P\n0.689974 0.379948 0.634842 P\n0.458627 0.917256 0.382520 P\n0.541371 0.082743 0.882520 P\n0.655118 0.310236 0.086784 P\n0.768529 0.537059 0.379833 P\n0.231469 0.462941 0.879833 P\n-0.000157 -0.000313 0.137105 P\n0.000157 0.000313 0.637105 P\n0.886527 0.773057 0.930393 P\n0.344880 0.689764 0.586784 P\n0.113471 0.226942 0.430393 P\n",
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"structure_string": "Si8 O16\n1.0\n5.625475 -0.000000 -1.387830\n-0.342384 5.615046 -1.387830\n0.001064 0.001131 12.099472\nSi O\n8 16\ndirect\n0.433119 0.310080 0.122928 Si\n0.316882 0.437152 0.377072 Si\n0.562849 0.683119 0.622928 Si\n0.689921 0.566882 0.877072 Si\n0.060192 0.939921 0.377072 Si\n0.689809 0.812849 0.122928 Si\n0.060080 0.939809 0.622928 Si\n0.187152 0.310192 0.877072 Si\n0.775958 0.775957 0.000000 O\n0.192762 0.692762 0.385522 O\n0.814672 0.814672 0.629343 O\n0.935329 0.435329 0.870657 O\n0.525957 0.474044 0.500000 O\n0.442761 0.442761 0.885522 O\n0.185329 0.185329 0.370657 O\n0.142246 0.125000 0.750000 O\n0.224044 0.224044 0.000000 O\n0.557240 0.557239 0.114478 O\n0.307239 0.807239 0.614478 O\n0.875001 0.857755 0.250000 O\n0.974044 0.025956 0.500000 O\n0.564672 0.064671 0.129343 O\n0.375000 0.392246 0.250000 O\n0.607755 0.625000 0.750000 O\n",
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{
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{
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"structure_string": "Li8 B4 Pd12\n1.0\n6.810537 -0.000000 -0.000000\n0.000000 6.810537 -0.000000\n0.000000 0.000000 6.810537\nLi B Pd\n8 4 12\ndirect\n0.303766 0.303766 0.303766 Li\n0.053765 0.446235 0.553766 Li\n0.553766 0.053765 0.446235 Li\n0.446235 0.553766 0.053765 Li\n0.196235 0.696235 0.803766 Li\n0.946235 0.946235 0.946235 Li\n0.803766 0.196235 0.696235 Li\n0.696235 0.803766 0.196235 Li\n0.625000 0.625000 0.625000 B\n0.125000 0.875000 0.375000 B\n0.875000 0.375000 0.125000 B\n0.375000 0.125000 0.875000 B\n0.125000 0.306750 0.943251 Pd\n0.193251 0.056750 0.625000 Pd\n0.443251 0.375000 0.693251 Pd\n0.056750 0.625000 0.193251 Pd\n0.943251 0.125000 0.306750 Pd\n0.306750 0.943251 0.125000 Pd\n0.693251 0.443251 0.375000 Pd\n0.556750 0.875000 0.806750 Pd\n0.625000 0.193251 0.056750 Pd\n0.375000 0.693251 0.443251 Pd\n0.875000 0.806750 0.556750 Pd\n0.806750 0.556750 0.875000 Pd\n",
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"created_at": "2022-09-04T14:38:00.251819Z",
"updated_at": "2022-09-04T14:38:00.251838Z",
"structure_string": "Li8 V4 O8 F4\n1.0\n2.944536 4.148818 -0.000986\n-2.944536 4.148818 0.000986\n-2.941450 0.000000 8.779089\nLi V O F\n8 4 8 4\ndirect\n0.110537 0.639511 0.721115 Li\n0.360489 0.889464 0.221115 Li\n0.054025 0.196202 0.607847 Li\n0.205963 0.044052 0.911919 Li\n0.803799 0.945975 0.107847 Li\n0.955949 0.794038 0.411919 Li\n0.619285 0.130756 0.738457 Li\n0.869245 0.380716 0.238457 Li\n0.458001 0.292001 0.415984 V\n0.302346 0.447670 0.104688 V\n0.707999 0.542000 0.915984 V\n0.552331 0.697654 0.604689 V\n0.381682 0.859746 0.752233 O\n0.764395 0.958821 0.575757 O\n0.311342 0.465389 0.575766 O\n0.140255 0.618319 0.252233 O\n0.870553 0.388036 0.752241 O\n0.041180 0.235606 0.075757 O\n0.534611 0.688659 0.075766 O\n0.611965 0.129448 0.252241 O\n0.715068 0.535530 0.422007 F\n0.464470 0.284932 0.922007 F\n0.957566 0.793045 0.921985 F\n0.206955 0.042434 0.421985 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.5869334156371684,
"density_atomic": 0.1119023663457405,
"volume": 214.4726763493822,
"volume_molar": 5.38160269229126,
"formula_full": "Li8 V4 O8 F4",
"formula_reduced": "Li2VO2F",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 1.5026052470833338,
"spacegroup": 43
}
]
}