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{
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"structure_string": "K2 Ga1 Au1 Br6\n1.0\n6.544253 -0.000000 3.778326\n2.181418 6.169981 3.778326\n-0.000000 0.000000 7.556653\nK Ga Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Au\n0.756370 0.243630 0.243631 Br\n0.243630 0.243630 0.756370 Br\n0.243630 0.756370 0.756370 Br\n0.243630 0.756370 0.243631 Br\n0.756370 0.243630 0.756370 Br\n0.756370 0.756370 0.243631 Br\n",
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{
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"structure_string": "Li3 V6 O3 F15\n1.0\n4.968608 -0.002472 -1.159946\n-0.194930 5.430150 -0.822464\n-0.019969 0.124452 11.293974\nLi V O F\n3 6 3 15\ndirect\n0.737425 0.352601 0.517939 Li\n0.932074 0.322454 0.812978 Li\n0.052201 0.475987 0.142722 Li\n-0.003115 0.993756 0.003649 V\n0.337772 0.342202 0.670951 V\n0.188357 0.167838 0.350510 V\n0.671480 0.665776 0.315237 V\n0.834114 0.837531 0.663779 V\n0.492165 0.503877 0.994637 V\n0.686397 0.584010 0.159299 O\n0.304083 0.420597 0.832463 O\n0.359818 0.252995 0.507210 O\n0.006657 0.866541 0.373684 F\n0.552778 0.048122 0.714378 F\n0.658057 0.800501 0.954500 F\n0.969554 0.111619 0.173330 F\n0.126662 0.633494 0.622009 F\n0.973357 0.155572 0.623442 F\n0.186900 0.690714 0.047109 F\n0.039740 0.947899 0.832814 F\n0.634813 0.714353 0.494477 F\n0.323419 0.215518 0.046332 F\n0.469031 0.968322 0.295894 F\n0.811850 0.310101 0.959766 F\n0.321382 0.466642 0.289637 F\n0.865246 0.367075 0.375605 F\n0.697585 0.526185 0.711542 F\n",
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{
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"structure_string": "Al1 H16 C10 Cl1 O4\n1.0\n4.496240 -0.200018 -1.138609\n-2.550008 6.994079 -1.400807\n-0.263689 0.476400 9.790473\nAl H C Cl O\n1 16 10 1 4\ndirect\n0.196207 0.312812 0.902877 Al\n0.406441 0.728737 0.533225 H\n0.794590 0.499479 0.443904 H\n0.448214 0.403007 0.494956 H\n0.721191 0.653748 0.732193 H\n0.084099 0.729585 0.687969 H\n0.573598 0.192320 0.263573 H\n0.795984 0.054451 0.226325 H\n0.351664 0.626502 0.351268 H\n0.922437 0.178277 0.491910 H\n-0.005698 0.921982 0.570000 H\n0.917271 0.835181 0.383158 H\n0.395950 0.830372 0.976419 H\n0.980363 0.737384 0.960546 H\n0.296935 0.752510 0.199095 H\n0.085117 -0.093308 0.206633 H\n0.521674 0.050854 0.479556 H\n0.209304 0.861777 0.012128 C\n0.288080 0.889050 0.177600 C\n0.804627 0.873129 0.462056 C\n0.710434 0.046368 0.432107 C\n0.602381 0.054493 0.270907 C\n0.655168 0.534957 0.510365 C\n0.533247 0.690455 0.460734 C\n0.971038 0.467052 0.745686 C\n0.162403 0.027458 0.956904 C\n0.863575 0.606928 0.673360 C\n0.572502 0.520795 0.088307 Cl\n0.835723 0.381496 0.831184 O\n0.021363 0.127368 0.007777 O\n0.274492 0.088297 0.855991 O\n0.224366 0.433918 0.740947 O\n",
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{
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"updated_at": "2022-09-04T14:37:17.522346Z",
"structure_string": "Mg2 Fe8 O18\n1.0\n4.484563 0.000030 -0.000111\n-0.000205 8.248150 0.000116\n0.000732 0.000140 8.247741\nMg Fe O\n2 8 18\ndirect\n0.124022 0.250015 0.249991 Mg\n0.875978 0.749983 0.750014 Mg\n0.403201 0.657420 0.033384 Fe\n0.596827 0.157439 0.533370 Fe\n0.596811 0.966644 0.157420 Fe\n0.403217 0.466602 0.657437 Fe\n0.596804 0.342580 0.966616 Fe\n0.403166 0.842562 0.466628 Fe\n0.596790 0.533399 0.342563 Fe\n0.403183 0.033357 0.842579 Fe\n0.954898 0.179808 0.485690 O\n0.548918 0.854052 0.954541 O\n0.548938 0.545460 0.854067 O\n0.451072 0.454542 0.145932 O\n0.451117 0.354088 0.454546 O\n0.451082 0.145949 0.045457 O\n0.451133 0.045450 0.354080 O\n0.954891 0.014310 0.179791 O\n0.045161 0.514287 0.679806 O\n0.954860 0.320213 0.014299 O\n0.045098 0.820191 0.514313 O\n0.045104 0.985688 0.820210 O\n0.548882 0.645914 0.545453 O\n0.045146 0.679785 0.985706 O\n0.500021 0.250007 0.749998 O\n0.499979 0.749994 0.250001 O\n0.954844 0.485714 0.320196 O\n0.548856 0.954552 0.645917 O\n",
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{
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"structure_string": "B2 I6\n1.0\n3.494579 -6.052788 0.000000\n3.494579 6.052788 0.000000\n0.000000 0.000000 7.210911\nB I\n2 6\ndirect\n0.333333 0.666667 0.750000 B\n0.666667 0.333333 0.250000 B\n0.037555 0.683312 0.750000 I\n0.683312 0.645757 0.250000 I\n0.354243 0.037555 0.250000 I\n0.645757 0.962446 0.750000 I\n0.316688 0.354243 0.750000 I\n0.962446 0.316688 0.250000 I\n",
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{
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"updated_at": "2022-09-04T14:37:50.470297Z",
"structure_string": "Nb4 O4 F12\n1.0\n8.851324 -0.229145 -0.452727\n-2.445005 4.685080 -0.098623\n-1.611903 -2.082249 7.642002\nNb O F\n4 4 12\ndirect\n0.210123 0.529329 0.514573 Nb\n0.367184 0.372440 0.135927 Nb\n0.632816 0.627561 0.864073 Nb\n0.789878 0.470672 0.485427 Nb\n0.391546 0.561397 0.699126 O\n0.320827 0.529234 0.321664 O\n0.679174 0.470767 0.678336 O\n0.608455 0.438603 0.300874 O\n0.951636 0.891165 0.620483 F\n0.698485 0.053287 0.467675 F\n0.247941 0.953991 0.114627 F\n0.459586 0.245020 0.917636 F\n0.540415 0.754981 0.082364 F\n0.173656 0.320551 0.943339 F\n0.301516 0.946714 0.532324 F\n0.048364 0.108836 0.379517 F\n0.826345 0.679450 0.056661 F\n0.050712 0.510336 0.658750 F\n0.752060 0.046010 0.885373 F\n0.949289 0.489665 0.341250 F\n",
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{
"id": "jvasp-119372",
"created_at": "2022-09-04T14:38:49.368343Z",
"updated_at": "2022-09-04T14:38:49.368368Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n4.822957 -0.000000 0.000000\n0.000000 6.535723 0.000000\n-0.000000 -0.000000 9.676352\nLi Co Si O\n4 4 4 16\ndirect\n0.427180 0.782096 0.630868 Li\n0.572821 0.282097 0.869132 Li\n0.072821 0.217903 0.130868 Li\n0.927180 0.717903 0.369132 Li\n0.013986 0.058568 0.513401 Co\n0.986015 0.558568 0.986599 Co\n0.486014 0.941431 0.013401 Co\n0.513986 0.441432 0.486599 Co\n0.442542 0.016927 0.345701 Si\n0.557459 0.516927 0.154299 Si\n0.057459 0.983073 0.845701 Si\n0.942542 0.483073 0.654299 Si\n0.776486 0.001176 0.362898 O\n0.655271 0.514512 0.315527 O\n0.344729 0.014512 0.184473 O\n0.223515 0.501175 0.137102 O\n0.701031 0.728052 0.083268 O\n0.736201 0.349252 0.062520 O\n0.236200 0.150748 0.937480 O\n0.798970 0.271947 0.583268 O\n0.723515 -0.001176 0.862898 O\n0.844730 0.485488 0.815527 O\n0.155271 0.985487 0.684472 O\n0.276486 0.498824 0.637102 O\n0.298970 0.228053 0.416732 O\n0.763800 0.650748 0.562519 O\n0.201031 0.771947 0.916732 O\n0.263800 0.849251 0.437480 O\n",
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"structure_string": "Na2 Yb6\n1.0\n7.557725 0.000000 0.000000\n-3.778863 6.545182 0.000000\n-0.000000 -0.000000 6.165946\nYb Na\n6 2\ndirect\n0.668632 0.834315 0.250000 Yb\n0.165685 0.834315 0.250000 Yb\n0.834316 0.668631 0.750000 Yb\n0.331369 0.165685 0.750000 Yb\n0.834316 0.165685 0.750000 Yb\n0.165685 0.331369 0.250000 Yb\n0.333334 0.666666 0.750000 Na\n0.666667 0.333333 0.250000 Na\n",
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"structure_string": "Rb1 Cr5 Se8\n1.0\n3.620045 0.000000 -0.699974\n-0.433432 8.758608 -2.241573\n-0.017919 0.015551 9.618175\nRb Cr Se\n1 5 8\ndirect\n0.500001 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Cr\n0.296016 0.664538 0.592030 Cr\n0.658289 0.977396 0.316575 Cr\n0.341713 0.022603 0.683426 Cr\n0.703986 0.335462 0.407971 Cr\n0.238233 0.157248 0.476466 Se\n0.425181 0.844462 0.850361 Se\n0.574821 0.155538 0.149640 Se\n0.913249 0.173889 0.826498 Se\n0.086752 0.826111 0.173504 Se\n0.829955 0.508194 0.659908 Se\n0.170047 0.491806 0.340094 Se\n0.761769 0.842752 0.523536 Se\n",
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{
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"created_at": "2022-09-04T14:37:06.338636Z",
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"structure_string": "K4 Na2 Ga2 P4\n1.0\n5.950265 0.000000 -2.391282\n-1.015191 5.965198 -2.526114\n-0.007192 0.028552 8.580813\nK Na Ga P\n4 2 2 4\ndirect\n0.825469 0.066095 0.650936 K\n0.174533 0.933905 0.349065 K\n0.674532 0.415151 0.349062 K\n0.325470 0.584849 0.650939 K\n0.750002 -0.000000 0.000000 Na\n0.249998 -0.000000 0.000000 Na\n0.250004 0.500000 0.000000 Ga\n0.749997 0.500000 0.000001 Ga\n0.594056 0.795699 0.188111 P\n0.405945 0.204301 0.811889 P\n0.905945 0.607592 0.811888 P\n0.094056 0.392408 0.188113 P\n",
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"created_at": "2022-09-04T14:35:41.013521Z",
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"structure_string": "Fe8 Si4 O16\n1.0\n4.927782 -0.000000 0.000000\n-0.000000 6.007871 0.000000\n0.000000 0.000000 10.300966\nFe Si O\n8 4 16\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.015799 0.750000 0.725996 Fe\n0.515799 0.250000 0.774004 Fe\n0.984201 0.250000 0.274004 Fe\n0.484201 0.750000 0.225996 Fe\n0.500000 0.000000 0.500000 Fe\n0.569551 0.750000 0.904404 Si\n0.069551 0.250000 0.595596 Si\n0.430448 0.250000 0.095596 Si\n0.930448 0.750000 0.404404 Si\n0.262119 0.750000 0.405947 O\n0.762118 0.250000 0.094053 O\n0.215698 0.466901 0.666205 O\n0.703180 0.750000 0.053085 O\n0.203180 0.250000 0.446915 O\n0.296820 0.250000 0.946915 O\n0.796820 0.750000 0.553085 O\n0.715698 0.966901 0.833796 O\n0.215698 0.033099 0.666205 O\n0.284302 0.466901 0.166205 O\n0.784302 0.533099 0.333795 O\n0.284302 0.033099 0.166205 O\n0.784302 0.966901 0.333795 O\n0.715698 0.533099 0.833796 O\n0.237881 0.750000 0.905948 O\n0.737881 0.250000 0.594053 O\n",
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{
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"created_at": "2022-09-04T14:36:53.395438Z",
"updated_at": "2022-09-04T14:36:53.395455Z",
"structure_string": "Sr6 Zn2 Ir2 O12\n1.0\n6.730047 0.035891 -0.193457\n-0.200125 6.727167 -0.193457\n0.034654 0.035891 6.732738\nSr Zn Ir O\n6 2 2 12\ndirect\n0.613751 0.886249 0.249999 Sr\n0.249999 0.613752 0.886248 Sr\n0.886248 0.250000 0.613751 Sr\n0.386248 0.113752 0.750000 Sr\n0.750000 0.386248 0.113751 Sr\n0.113751 0.750000 0.386248 Sr\n0.749999 0.750000 0.749999 Zn\n0.250000 0.250000 0.250000 Zn\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.093921 0.286199 0.959533 O\n0.786199 0.593921 0.459532 O\n0.540467 0.213801 0.406078 O\n0.406078 0.540467 0.213800 O\n0.213800 0.406079 0.540467 O\n0.713801 0.040467 0.906079 O\n0.906079 0.713801 0.040466 O\n0.040466 0.906079 0.713801 O\n0.459532 0.786199 0.593921 O\n0.593921 0.459533 0.786199 O\n0.959533 0.093921 0.286199 O\n0.286199 0.959533 0.093921 O\n",
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"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.5341846754545452,
"spacegroup": 167
}
]
}