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{
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{
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{
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"structure_string": "H28 C16\n1.0\n9.029807 0.000000 -1.821030\n0.000000 4.750526 0.000000\n0.074353 0.000000 8.342497\nH C\n28 16\ndirect\n0.553754 0.348066 0.726924 H\n0.028401 0.459293 0.186026 H\n0.971599 0.540708 0.813974 H\n0.971599 0.959294 0.313974 H\n0.028401 0.040707 0.686026 H\n0.949460 0.204884 0.041221 H\n0.050540 0.795117 0.958779 H\n0.949460 0.295116 0.541221 H\n0.817044 0.786445 0.088223 H\n0.182957 0.213556 0.911778 H\n0.182957 0.286444 0.411778 H\n0.817043 0.713556 0.588223 H\n0.739503 0.542093 0.935662 H\n0.260497 0.457907 0.064338 H\n0.050540 0.704885 0.458779 H\n0.739503 0.957908 0.435662 H\n0.260497 0.042093 0.564338 H\n0.446246 0.651935 0.273077 H\n0.446246 0.848066 0.773077 H\n0.553754 0.151934 0.226923 H\n0.444287 0.727149 0.490775 H\n0.444287 0.772852 0.990775 H\n0.555713 0.272852 0.509226 H\n0.555713 0.227149 0.009225 H\n0.775183 0.054545 0.808660 H\n0.224817 0.945456 0.191340 H\n0.224817 0.554546 0.691340 H\n0.775184 0.445455 0.308660 H\n0.805721 0.940478 0.559793 C\n0.960291 0.066371 0.563191 C\n0.805722 0.559523 0.059793 C\n0.194278 0.440478 0.940208 C\n0.194279 0.059523 0.440208 C\n0.039709 0.933630 0.436809 C\n0.726919 0.417296 0.179224 C\n0.393193 0.756814 0.362919 C\n0.273082 0.917297 0.320776 C\n0.726918 0.082704 0.679224 C\n0.606807 0.256813 0.137081 C\n0.393193 0.743188 0.862920 C\n0.606807 0.243187 0.637081 C\n0.039709 0.566372 0.936809 C\n0.273082 0.582704 0.820777 C\n0.960291 0.433629 0.063191 C\n",
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{
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"structure_string": "Zn4 Ni2 W2 O12\n1.0\n0.000000 5.171336 0.005980\n5.201082 0.000000 0.000000\n0.000000 -5.036947 -7.692705\nZn Ni W O\n4 2 2 12\ndirect\n0.260552 0.965373 0.253543 Zn\n0.739448 0.465374 0.246457 Zn\n0.739448 0.034626 0.746456 Zn\n0.260551 0.534626 0.753543 Zn\n0.500000 0.000000 -0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n-0.000001 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.643187 0.079729 0.261293 O\n0.356813 0.579729 0.238707 O\n0.737987 0.673989 0.057131 O\n0.262013 0.173990 0.442869 O\n0.262013 0.326010 0.942868 O\n0.913045 0.185497 0.075111 O\n0.086954 0.814502 0.924888 O\n0.913045 0.314503 0.575111 O\n0.356812 0.920271 0.738706 O\n0.086955 0.685497 0.424888 O\n0.737986 0.826010 0.557131 O\n0.643187 0.420271 0.761293 O\n",
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{
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"updated_at": "2022-09-04T14:36:52.317092Z",
"structure_string": "Li12 Cu4 O8\n1.0\n0.000000 5.100630 -0.243741\n8.777402 0.000000 0.000000\n0.000000 -2.644042 -5.615351\nLi Cu O\n12 4 8\ndirect\n0.245398 0.491673 0.002299 Li\n0.771617 0.967553 0.869049 Li\n0.288289 0.807397 0.809030 Li\n0.228383 0.467553 0.630951 Li\n0.711712 0.307397 0.690970 Li\n0.245398 0.008327 0.502299 Li\n0.754602 0.508327 -0.002299 Li\n0.288289 0.692603 0.309030 Li\n0.771617 0.532447 0.369049 Li\n0.711712 0.192603 0.190970 Li\n0.228383 0.032447 0.130951 Li\n0.754602 0.991673 0.497701 Li\n0.730425 0.684666 0.680599 Cu\n0.269575 0.184666 0.819400 Cu\n0.730425 0.815333 0.180599 Cu\n0.269575 0.315333 0.319401 Cu\n0.086186 0.002659 0.786100 O\n0.497378 0.651836 0.109869 O\n0.913815 0.997341 0.213900 O\n0.502622 0.151836 0.390131 O\n0.086185 0.497341 0.286100 O\n0.913815 0.502659 0.713900 O\n0.497378 0.848163 0.609869 O\n0.502622 0.348163 0.890131 O\n",
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{
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"updated_at": "2022-09-04T14:36:52.435684Z",
"structure_string": "Co4 As8\n1.0\n0.000000 5.958667 -0.010160\n5.906588 0.000000 0.000000\n0.000000 -2.627540 -5.403222\nCo As\n4 8\ndirect\n0.271128 0.999311 0.284039 Co\n0.728872 0.499311 0.215961 Co\n0.728872 0.000690 0.715961 Co\n0.271128 0.500690 0.784039 Co\n0.343075 0.635564 0.173174 As\n0.656925 0.135564 0.326826 As\n0.656925 0.364437 0.826826 As\n0.343075 0.864437 0.673174 As\n0.153110 0.366040 0.366535 As\n0.846891 0.866041 0.133464 As\n0.846891 0.633960 0.633464 As\n0.153110 0.133960 0.866535 As\n",
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{
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{
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"structure_string": "H24 C16 O12\n1.0\n4.771787 0.000000 -3.655429\n0.000000 11.247551 0.000000\n0.148446 0.000000 7.676259\nH C O\n24 16 12\ndirect\n0.049337 0.594360 0.584691 H\n0.672683 0.755592 0.015849 H\n0.327318 0.244408 -0.015849 H\n0.327318 0.255592 0.484152 H\n0.672683 0.744408 0.515849 H\n0.719285 0.681267 0.241302 H\n0.280717 0.318732 0.758699 H\n0.280716 0.181268 0.258699 H\n0.719285 0.818732 0.741302 H\n0.829683 0.212816 0.505600 H\n0.829682 0.287184 0.005599 H\n0.170318 0.712816 -0.005599 H\n0.170319 0.787184 0.494401 H\n0.822563 0.283455 0.709483 H\n0.950665 0.405640 0.415310 H\n0.177439 0.716545 0.290518 H\n0.049336 0.905640 0.084690 H\n0.326279 0.560764 0.857800 H\n0.673722 0.439236 0.142201 H\n0.950665 0.094360 0.915310 H\n0.326279 0.939236 0.357799 H\n0.177439 0.783455 0.790518 H\n0.822562 0.216545 0.209482 H\n0.673722 0.060764 0.642201 H\n0.924465 0.286512 0.179870 C\n0.770144 0.761466 0.190229 C\n0.229857 0.238534 0.809771 C\n0.229857 0.261466 0.309771 C\n0.770144 0.738534 0.690229 C\n0.075536 0.786512 0.320130 C\n0.924465 0.213488 0.679870 C\n0.075536 0.713488 0.820131 C\n0.288805 0.471909 0.263628 C\n0.885893 0.094086 0.747754 C\n0.885892 0.405914 0.247754 C\n0.114109 0.594086 0.752247 C\n0.711196 0.971909 0.236373 C\n0.288806 0.028091 0.763628 C\n0.711196 0.528091 0.736373 C\n0.114108 0.905913 0.252246 C\n0.052773 0.497340 0.237466 O\n0.947228 0.502660 0.762535 O\n0.571647 0.052684 0.233064 O\n0.428355 0.947316 0.766937 O\n0.428354 0.552684 0.266937 O\n0.368722 0.141394 0.780349 O\n0.631280 0.858605 0.219651 O\n0.368721 0.358606 0.280349 O\n0.631280 0.641394 0.719652 O\n0.052774 0.002660 0.737466 O\n0.571647 0.447316 0.733064 O\n0.947228 0.997340 0.262534 O\n",
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{
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"created_at": "2022-09-04T14:36:53.937296Z",
"updated_at": "2022-09-04T14:36:53.937321Z",
"structure_string": "Tc4 O12 F4\n1.0\n5.085285 0.000000 0.000000\n0.000000 5.723484 -0.351561\n0.000000 -0.051251 9.310442\nTc O F\n4 12 4\ndirect\n0.082444 0.675943 0.360852 Tc\n0.917557 0.324057 0.639148 Tc\n0.417556 0.675943 0.860852 Tc\n0.582445 0.324057 0.139148 Tc\n0.078834 0.092540 0.696296 O\n0.774593 0.460531 0.791750 O\n0.921166 0.907459 0.303703 O\n0.659324 0.210929 0.546956 O\n0.421166 0.092540 0.196296 O\n0.840678 0.210929 0.046956 O\n0.225408 0.539468 0.208250 O\n0.340677 0.789070 0.453044 O\n0.578835 0.907459 0.803703 O\n0.274593 0.539468 0.708250 O\n0.725408 0.460531 0.291750 O\n0.159323 0.789070 0.953044 O\n0.637400 0.659626 0.043721 F\n0.362601 0.340373 0.956278 F\n0.137400 0.340373 0.456279 F\n0.862601 0.659626 0.543721 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tc",
"O",
"F"
],
"chemical_system": "F-O-Tc",
"density": 4.045618173650898,
"density_atomic": 0.07382964751652313,
"volume": 270.89388440496054,
"volume_molar": 8.156805514549207,
"formula_full": "Tc4 O12 F4",
"formula_reduced": "TcO3F",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.3436764565,
"spacegroup": 14
}
]
}