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{
"id": "jvasp-20984",
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{
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"structure_string": "Yb4 Mg4 Ge4\n1.0\n4.398347 0.000000 0.000000\n-0.000000 7.402737 0.000000\n0.000000 0.000000 8.257032\nYb Mg Ge\n4 4 4\ndirect\n0.750001 0.978861 0.679341 Yb\n0.250000 0.021139 0.320659 Yb\n0.750001 0.478861 0.820659 Yb\n0.250000 0.521139 0.179341 Yb\n0.750001 0.856427 0.063010 Mg\n0.250000 0.143574 0.936990 Mg\n0.750001 0.356427 0.436990 Mg\n0.250000 0.643574 0.563009 Mg\n0.750001 0.735076 0.383957 Ge\n0.250000 0.264924 0.616043 Ge\n0.750001 0.235076 0.116043 Ge\n0.250000 0.764925 0.883956 Ge\n",
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{
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{
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"updated_at": "2022-09-04T14:38:35.350710Z",
"structure_string": "Li4 Fe2 Sn2 P4 O16\n1.0\n0.000000 4.818152 0.405264\n5.887774 0.000000 0.000000\n0.000000 -1.038612 -12.029908\nLi Fe Sn P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n-0.052799 0.750000 0.313138 Fe\n0.052799 0.250000 0.686862 Fe\n0.440885 0.250000 0.216355 Sn\n0.559115 0.750000 0.783646 Sn\n0.406533 0.250000 0.898551 P\n0.942417 0.750000 0.579987 P\n0.057583 0.250000 0.420014 P\n0.593467 0.750000 0.101450 P\n0.272856 0.042732 0.823942 O\n0.272856 0.457267 0.823942 O\n0.833613 0.534863 0.635545 O\n0.833613 0.965136 0.635545 O\n0.263852 0.750000 0.589842 O\n0.225998 0.250000 0.542492 O\n0.774002 0.750000 0.457509 O\n0.274315 0.750000 0.082417 O\n0.166387 0.034863 0.364455 O\n0.166387 0.465137 0.364455 O\n0.727144 0.542732 0.176058 O\n0.727144 0.957267 0.176058 O\n0.725685 0.250000 0.917584 O\n0.284684 0.250000 0.008803 O\n0.736148 0.250000 0.410158 O\n0.715316 0.750000 0.991197 O\n",
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{
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"updated_at": "2022-09-04T14:38:35.349447Z",
"structure_string": "Ti16 Cu8 O4\n1.0\n7.005890 -0.000000 4.044853\n2.335297 6.605217 4.044853\n-0.000000 -0.000000 8.089705\nTi Cu O\n16 8 4\ndirect\n0.070312 0.070312 0.429688 Ti\n0.833565 0.833566 0.833565 Ti\n0.499304 0.833566 0.833565 Ti\n0.833565 0.833566 0.499303 Ti\n0.816050 0.183950 0.183950 Ti\n0.183951 0.816050 0.183950 Ti\n0.816050 0.816050 0.183950 Ti\n0.183951 0.816050 0.816049 Ti\n0.833565 0.499304 0.833565 Ti\n0.183950 0.183950 0.816050 Ti\n0.429688 0.070312 0.070312 Ti\n0.070312 0.429689 0.070311 Ti\n0.429688 0.429689 0.070311 Ti\n0.070312 0.429689 0.429688 Ti\n0.429688 0.070312 0.429688 Ti\n0.816050 0.183950 0.816050 Ti\n0.413584 0.413584 0.413584 Cu\n0.759249 0.413584 0.413584 Cu\n0.413584 0.759249 0.413584 Cu\n0.413584 0.413584 0.759249 Cu\n0.139080 0.620307 0.620306 Cu\n0.620307 0.139080 0.620307 Cu\n0.620307 0.620307 0.139080 Cu\n0.620307 0.620307 0.620306 Cu\n0.626402 0.124533 0.124533 O\n0.124533 0.124533 0.626403 O\n0.124533 0.626403 0.124532 O\n0.124533 0.124533 0.124533 O\n",
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{
"id": "jvasp-21647",
"created_at": "2022-09-04T14:38:35.346612Z",
"updated_at": "2022-09-04T14:38:35.346637Z",
"structure_string": "Tb2 Al14 Au6\n1.0\n7.110288 -0.011001 4.558613\n2.486840 6.661227 4.558613\n-0.015876 -0.011001 8.446117\nTb Al Au\n2 14 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Tb\n0.647524 0.430669 0.831729 Al\n0.168270 0.352476 0.569332 Al\n0.331729 0.930669 0.147524 Al\n0.930668 0.147525 0.331729 Al\n0.750000 0.750001 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.147524 0.331730 0.930669 Al\n0.352475 0.569332 0.168270 Al\n0.852476 0.668271 0.069331 Al\n0.069331 0.852476 0.668270 Al\n0.668270 0.069332 0.852476 Al\n0.831729 0.647525 0.430668 Al\n0.430668 0.831730 0.647524 Al\n0.569332 0.168271 0.352475 Al\n0.249999 0.573538 0.926463 Au\n0.073537 0.750000 0.426463 Au\n0.750000 0.426463 0.073537 Au\n0.426462 0.073537 0.750000 Au\n0.926463 0.250000 0.573537 Au\n0.573537 0.926463 0.249999 Au\n",
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{
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"created_at": "2022-09-04T14:38:35.344533Z",
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"structure_string": "Te4 Pd6\n1.0\n3.941404 0.000000 0.000000\n-1.970703 6.417736 -0.000000\n0.000000 -0.000000 8.021106\nTe Pd\n4 6\ndirect\n0.000000 0.000000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.257932 0.515864 0.750000 Te\n0.742067 0.484137 0.250000 Te\n0.466435 0.932870 0.750000 Pd\n0.533565 0.067130 0.250000 Pd\n0.338076 0.676152 0.067716 Pd\n0.661924 0.323849 0.932285 Pd\n0.661924 0.323849 0.567716 Pd\n0.338076 0.676152 0.432285 Pd\n",
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"structure_string": "Pu3 Al9\n1.0\n5.706210 0.028303 5.581929\n2.366222 5.192556 5.581929\n0.043761 0.028303 7.982284\nPu Al\n3 9\ndirect\n0.000000 0.000000 0.000000 Pu\n0.218907 0.218907 0.218908 Pu\n0.781092 0.781092 0.781093 Pu\n0.500000 0.500000 0.000000 Al\n-0.000000 0.500000 0.500000 Al\n0.500000 -0.000001 0.500000 Al\n0.289519 0.752460 0.289519 Al\n0.289519 0.289519 0.752460 Al\n0.752460 0.289519 0.289519 Al\n0.247540 0.710481 0.710481 Al\n0.710481 0.247540 0.710481 Al\n0.710480 0.710481 0.247540 Al\n",
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{
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"created_at": "2022-09-04T14:38:35.336946Z",
"updated_at": "2022-09-04T14:38:35.336973Z",
"structure_string": "Sm6 Ga2 O12\n1.0\n5.557884 0.000000 0.000000\n0.000000 7.114938 -1.628048\n-0.000000 0.013594 7.298815\nSm Ga O\n6 2 12\ndirect\n0.531294 0.298412 0.087179 Sm\n0.531294 0.912821 0.701588 Sm\n0.031294 0.087179 0.298412 Sm\n0.577011 0.396653 0.603347 Sm\n0.077012 0.603346 0.396654 Sm\n0.031294 0.701588 0.912821 Sm\n0.999759 0.192222 0.807778 Ga\n0.499759 0.807777 0.192223 Ga\n0.326316 0.894684 0.417977 O\n0.826316 0.105316 0.582023 O\n0.830796 0.783869 0.216131 O\n0.802824 0.355004 0.325616 O\n0.302824 0.644995 0.674385 O\n0.802824 0.674384 0.644996 O\n0.302824 0.325615 0.355005 O\n0.863172 0.039623 0.960377 O\n0.363172 0.960377 0.039623 O\n0.330797 0.216131 0.783869 O\n0.826316 0.417976 0.894684 O\n0.326316 0.582023 0.105316 O\n",
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{
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"structure_string": "Na4 C12 O12\n1.0\n6.605506 0.065953 -1.920671\n-3.017402 5.876423 -1.920671\n-0.006723 -0.011134 8.169239\nNa C O\n4 12 12\ndirect\n0.228978 0.771022 0.250000 Na\n0.478979 0.521022 0.750000 Na\n0.771023 0.228978 0.750000 Na\n0.521022 0.478978 0.250000 Na\n0.021611 0.771610 0.543221 C\n0.022744 0.759733 0.852810 C\n0.093077 0.330066 0.352810 C\n0.977257 0.240267 0.147191 C\n0.669934 0.906922 0.147191 C\n0.771610 0.021610 0.043220 C\n0.240268 0.977256 0.647191 C\n0.330067 0.093077 0.852810 C\n0.759733 0.022743 0.352810 C\n0.906924 0.669934 0.647191 C\n0.228391 0.978390 0.956780 C\n0.978391 0.228390 0.456780 C\n0.500229 0.716618 0.061885 O\n0.938345 0.654733 0.938115 O\n0.683650 0.933649 0.867299 O\n0.499772 0.283382 0.938115 O\n0.654734 0.938343 0.438115 O\n0.716619 0.500229 0.561885 O\n0.283382 0.499771 0.438115 O\n0.066351 0.316351 0.632702 O\n0.345268 0.061657 0.561885 O\n0.061657 0.345267 0.061885 O\n0.933650 0.683649 0.367298 O\n0.316351 0.066351 0.132702 O\n",
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{
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"updated_at": "2022-09-04T14:38:35.334624Z",
"structure_string": "Zn4 Cu2 Sb2 O12\n1.0\n0.000000 5.349300 -0.038243\n7.541319 0.000000 0.000000\n0.000000 -0.801380 -5.355337\nZn Cu Sb O\n4 2 2 12\ndirect\n0.561695 0.250000 0.529973 Zn\n0.438305 0.750000 0.470027 Zn\n0.017896 0.250000 0.061988 Zn\n0.982104 0.750000 0.938012 Zn\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 -0.000000 Sb\n0.500000 0.000000 -0.000000 Sb\n0.324447 0.441145 0.654931 O\n0.914729 0.250000 0.407820 O\n0.675553 0.941145 0.345069 O\n0.594892 0.750000 0.873519 O\n0.799492 0.074481 0.857686 O\n0.200508 0.925519 0.142314 O\n0.799492 0.425519 0.857686 O\n0.324447 0.058855 0.654931 O\n0.405108 0.250000 0.126481 O\n0.675553 0.558855 0.345069 O\n0.200508 0.574481 0.142314 O\n0.085271 0.750000 0.592181 O\n",
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"created_at": "2022-09-04T14:38:35.331541Z",
"updated_at": "2022-09-04T14:38:35.331557Z",
"structure_string": "Ba4 Os6 Cl1 O18\n1.0\n7.726605 -0.000000 -2.731768\n-3.863303 6.691438 -2.731768\n0.000000 0.000000 8.195302\nBa Os Cl O\n4 6 1 18\ndirect\n-0.000000 -0.000000 0.370795 Ba\n0.370795 0.000000 -0.000000 Ba\n0.629206 0.629206 0.629205 Ba\n0.000000 0.370795 0.000000 Ba\n0.365258 0.865258 0.500000 Os\n0.500001 0.634743 0.134742 Os\n0.634743 0.134743 0.500000 Os\n0.134743 0.500000 0.634742 Os\n0.865258 0.500000 0.365257 Os\n0.500000 0.365258 0.865257 Os\n0.000000 0.000000 0.000000 Cl\n0.350167 0.722814 0.654162 O\n0.649834 0.303996 0.372647 O\n0.303996 0.372647 0.649833 O\n0.277187 0.627353 0.931348 O\n0.337697 -0.000000 0.337696 O\n0.662304 0.662304 -0.000000 O\n0.696005 0.345838 0.068651 O\n0.000000 0.662304 0.662303 O\n0.372648 0.649834 0.303996 O\n0.345838 0.068651 0.696004 O\n0.627354 0.931349 0.277186 O\n0.654163 0.350167 0.722814 O\n0.337697 0.337697 -0.000000 O\n0.931349 0.277186 0.627352 O\n0.722815 0.654163 0.350166 O\n0.068652 0.696004 0.345837 O\n0.662304 -0.000000 0.662303 O\n0.000000 0.337697 0.337696 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Ba",
"Os",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-O-Os",
"density": 7.893389026540321,
"density_atomic": 0.06844234272556347,
"volume": 423.71430966766707,
"volume_molar": 8.798852464982483,
"formula_full": "Ba4 Os6 Cl1 O18",
"formula_reduced": "Ba4Os6ClO18",
"formula_anonymous": "AB4C6D18",
"energy_above_hull": 3.408025894741379,
"spacegroup": 197
}
]
}