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{
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{
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{
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"updated_at": "2022-09-04T14:35:47.399263Z",
"structure_string": "Li8 Ag4 F12\n1.0\n2.931687 0.000000 0.000000\n-0.000000 7.414250 0.000000\n0.000000 0.000000 12.357755\nLi Ag F\n8 4 12\ndirect\n0.250000 0.854235 0.979318 Li\n0.750001 0.530583 0.916615 Li\n0.250000 0.030583 0.583385 Li\n0.750001 0.354235 0.520682 Li\n0.250000 0.645765 0.479318 Li\n0.750001 0.969417 0.416615 Li\n0.250000 0.469417 0.083385 Li\n0.750001 0.145765 0.020682 Li\n0.250000 0.174144 0.263203 Ag\n0.750001 0.674144 0.236798 Ag\n0.250000 0.325856 0.763203 Ag\n0.750001 0.825856 0.736798 Ag\n0.250000 0.030740 0.094458 F\n0.250000 0.341047 0.952654 F\n0.750001 0.969260 0.905542 F\n0.250000 0.642379 0.848659 F\n0.750001 0.142379 0.651342 F\n0.250000 0.469260 0.594458 F\n0.750001 0.841047 0.547346 F\n0.250000 0.158952 0.452654 F\n0.750001 0.530740 0.405542 F\n0.250000 0.857621 0.348659 F\n0.750001 0.357621 0.151342 F\n0.750001 0.658952 0.047346 F\n",
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{
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"updated_at": "2022-09-04T14:35:42.870728Z",
"structure_string": "Dy4 Mn4 B16\n1.0\n3.426286 0.000000 0.000000\n0.000000 5.899502 -0.000000\n0.000000 -0.000000 11.405537\nDy Mn B\n4 4 16\ndirect\n0.000000 0.125630 0.849513 Dy\n0.000000 0.874369 0.150487 Dy\n0.000000 0.374369 0.349513 Dy\n0.000000 0.625630 0.650487 Dy\n0.000000 0.127128 0.583552 Mn\n0.000000 0.872872 0.416448 Mn\n0.000000 0.372872 0.083552 Mn\n0.000000 0.627128 0.916448 Mn\n0.500001 0.525049 0.190779 B\n0.500001 0.474950 0.809221 B\n0.500001 0.887880 0.546283 B\n0.500001 0.112120 0.453717 B\n0.500001 0.612120 0.046283 B\n0.500001 0.387880 0.953718 B\n0.500001 0.861536 0.967850 B\n0.500001 0.780748 0.816432 B\n0.500001 0.638464 0.467849 B\n0.500001 0.361536 0.532151 B\n0.500001 0.025049 0.309221 B\n0.500001 0.219251 0.183569 B\n0.500001 0.719251 0.316431 B\n0.500001 0.280748 0.683569 B\n0.500001 0.138464 0.032151 B\n0.500001 0.974950 0.690779 B\n",
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{
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"structure_string": "Ba8 Ge16\n1.0\n6.850665 -0.000000 0.000000\n0.000000 9.151330 0.000000\n0.000000 0.000000 11.686962\nBa Ge\n8 16\ndirect\n0.750000 0.985165 0.308454 Ba\n0.750000 0.485165 0.191546 Ba\n0.250000 0.514835 0.808454 Ba\n0.750000 0.155869 0.906986 Ba\n0.250000 0.844131 0.093014 Ba\n0.750000 0.655869 0.593014 Ba\n0.250000 0.344131 0.406986 Ba\n0.250000 0.014835 0.691546 Ba\n0.250000 0.694612 0.541330 Ge\n0.750000 0.305388 0.458670 Ge\n0.250000 0.194612 0.958670 Ge\n0.750000 0.805388 0.041330 Ge\n0.938040 0.307824 0.649511 Ge\n0.250000 0.426319 0.092642 Ge\n0.750000 0.573681 0.907358 Ge\n0.938040 0.807824 0.850489 Ge\n0.438040 0.192176 0.149511 Ge\n0.561961 0.307824 0.649511 Ge\n0.061961 0.692176 0.350489 Ge\n0.061961 0.192176 0.149511 Ge\n0.561961 0.807824 0.850489 Ge\n0.438040 0.692176 0.350489 Ge\n0.750000 0.073681 0.592642 Ge\n0.250000 0.926319 0.407358 Ge\n",
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{
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"created_at": "2022-09-04T14:35:47.128856Z",
"updated_at": "2022-09-04T14:35:47.128884Z",
"structure_string": "Li6 Al2 B4 O12\n1.0\n4.905678 -0.002843 -0.022757\n0.041431 6.151065 -0.284205\n0.111201 2.386319 7.515209\nLi Al B O\n6 2 4 12\ndirect\n0.679817 0.394927 0.428058 Li\n0.320183 0.605075 0.571942 Li\n0.175345 0.469663 0.238363 Li\n0.824655 0.530339 0.761636 Li\n0.831676 0.236682 0.111364 Li\n0.168324 0.763320 0.888635 Li\n0.650594 0.051822 0.771599 Al\n0.349406 0.948180 0.228400 Al\n0.659687 0.677320 0.070811 B\n0.340313 0.322681 0.929188 B\n0.164900 0.172555 0.588469 B\n0.835100 0.827446 0.411531 B\n0.310106 0.013055 0.715755 O\n0.775646 0.793134 0.909170 O\n0.224354 0.206868 0.090829 O\n0.880288 0.163623 0.600861 O\n0.119712 0.836379 0.399138 O\n0.294036 0.335013 0.466156 O\n0.705965 0.664989 0.533844 O\n0.792270 0.509311 0.182722 O\n0.207730 0.490690 0.817277 O\n0.388482 0.740058 0.104009 O\n0.611518 0.259944 0.895991 O\n0.689894 -0.013054 0.284245 O\n",
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{
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"created_at": "2022-09-04T14:35:45.130451Z",
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"structure_string": "Mn8 O8 F8\n1.0\n4.508528 0.005553 0.004086\n-0.014911 7.561785 -0.025607\n-0.031792 -0.668699 7.582835\nMn O F\n8 8 8\ndirect\n0.488392 0.951966 0.315661 Mn\n0.483546 0.050996 0.719022 Mn\n0.518220 0.461318 0.811088 Mn\n0.525626 0.563429 0.211571 Mn\n-0.000208 0.184776 0.037085 Mn\n0.044102 0.300731 0.431704 Mn\n0.039060 0.703158 0.535089 Mn\n0.003823 0.782370 0.936069 Mn\n0.728748 0.602501 0.987841 O\n0.733247 0.743577 0.354723 O\n0.713206 0.231725 0.857497 O\n0.274437 0.915167 0.526892 O\n0.245158 0.518817 0.392988 O\n0.231203 0.646820 0.760155 O\n0.224611 0.141786 0.257894 O\n0.204924 0.004033 0.897724 O\n0.266375 0.286373 0.665169 F\n0.256678 0.413818 0.037440 F\n0.240324 0.769791 0.153422 F\n0.743498 0.119051 0.498878 F\n0.782506 0.476852 0.581352 F\n0.762409 0.836789 0.717241 F\n0.734748 0.962710 0.095888 F\n0.755379 0.331449 0.217598 F\n",
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"structure_string": "Na4 B4 H16\n1.0\n4.239331 0.000000 0.000000\n-0.000000 7.059607 0.000000\n0.000000 0.000000 7.326965\nNa B H\n4 4 16\ndirect\n0.250000 0.250221 0.517411 Na\n0.750000 0.749779 0.482589 Na\n0.750000 0.750222 0.982590 Na\n0.250000 0.249779 0.017411 Na\n0.250000 0.940642 0.765339 B\n0.750000 0.059358 0.234662 B\n0.750000 0.440642 0.734662 B\n0.250000 0.559359 0.265339 B\n0.250000 0.916483 0.598360 H\n0.750000 0.083517 0.401640 H\n0.250000 0.786004 0.840094 H\n0.750000 0.213997 0.159907 H\n0.750000 0.286004 0.659907 H\n0.250000 0.713997 0.340093 H\n0.012870 0.029128 0.807822 H\n0.987130 0.970873 0.192179 H\n0.987130 0.529128 0.692179 H\n0.487130 0.470872 0.307822 H\n0.250000 0.583518 0.098360 H\n0.487130 0.029128 0.807822 H\n0.012870 0.470872 0.307822 H\n0.512870 0.529128 0.692179 H\n0.512870 0.970873 0.192179 H\n0.750000 0.416483 0.901641 H\n",
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{
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"structure_string": "P8 Pd8 Se8\n1.0\n5.899200 -0.000000 0.000000\n0.000000 5.936904 0.000000\n0.000000 0.000000 13.896693\nP Pd Se\n8 8 8\ndirect\n0.623825 0.287053 0.078376 P\n0.623825 0.212946 0.921624 P\n0.876175 0.787053 0.421624 P\n0.876175 0.712946 0.578376 P\n0.376175 0.712946 0.921624 P\n0.376175 0.787053 0.078376 P\n0.123825 0.212946 0.578376 P\n0.123825 0.287053 0.421624 P\n0.259293 0.154984 0.108674 Pd\n0.259293 0.345016 0.891326 Pd\n0.240707 0.654983 0.391326 Pd\n0.240707 0.845016 0.608674 Pd\n0.740707 0.845016 0.891326 Pd\n0.740707 0.654983 0.108674 Pd\n0.759294 0.345016 0.608674 Pd\n0.759294 0.154984 0.391326 Pd\n0.366097 0.040309 0.343517 Se\n0.366097 0.459691 0.656483 Se\n0.133903 0.540309 0.156483 Se\n0.133903 0.959690 0.843517 Se\n0.633903 0.959690 0.656483 Se\n0.633903 0.540309 0.343517 Se\n0.866097 0.459691 0.843517 Se\n0.866097 0.040309 0.156483 Se\n",
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"formula_anonymous": "AB2C3",
"energy_above_hull": 0.4726456444444444,
"spacegroup": 14
},
{
"id": "jvasp-45398",
"created_at": "2022-09-04T14:36:51.300532Z",
"updated_at": "2022-09-04T14:36:51.300562Z",
"structure_string": "Ba3 B3 As3 O15\n1.0\n3.686674 -6.385508 0.000000\n3.686674 6.385508 -0.000000\n0.000000 -0.000000 7.179174\nBa B As O\n3 3 3 15\ndirect\n0.333337 0.058058 0.836240 Ba\n0.724721 0.666662 0.502907 Ba\n0.941941 0.275278 0.169574 Ba\n0.333270 0.569865 0.836271 B\n0.236594 0.666729 0.502939 B\n0.430134 0.763405 0.169605 B\n0.936519 0.269974 0.669559 As\n0.333456 0.063480 0.336226 As\n0.730024 0.666543 0.002893 As\n0.511513 0.521521 0.857445 O\n0.897597 0.080202 0.517885 O\n0.182606 0.102403 0.184552 O\n0.919796 0.817393 0.851219 O\n0.155104 0.343260 0.814861 O\n0.188155 0.844895 0.481528 O\n0.306490 0.666460 0.003041 O\n0.768549 0.515528 0.154694 O\n0.484471 0.253021 0.488028 O\n0.746978 0.231450 0.821361 O\n0.478478 0.989993 0.190778 O\n0.359969 0.693509 0.669708 O\n0.333539 0.640029 0.336374 O\n0.656739 0.811843 0.148194 O\n0.010006 0.488486 0.524112 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"B",
"As",
"O"
],
"chemical_system": "As-B-Ba-O",
"density": 4.466418711490021,
"density_atomic": 0.07100298012446758,
"volume": 338.0139813558278,
"volume_molar": 8.481532394053378,
"formula_full": "Ba3 B3 As3 O15",
"formula_reduced": "BaBAsO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.4181809754166665,
"spacegroup": 152
}
]
}