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{
"id": "jvasp-63666",
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"structure_string": "Al10 B2 O18\n1.0\n2.864008 -7.559558 0.000000\n2.864008 7.559558 0.000000\n0.000000 0.000000 7.761017\nAl B O\n10 2 18\ndirect\n0.367489 0.135896 0.668038 Al\n0.297060 0.702940 0.833906 Al\n0.556139 0.443862 0.983703 Al\n0.443862 0.556139 0.483702 Al\n0.744725 0.255275 0.981800 Al\n0.702940 0.297060 0.333905 Al\n0.864105 0.632512 0.668038 Al\n0.135896 0.367489 0.168038 Al\n0.632512 0.864105 0.168038 Al\n0.255275 0.744725 0.481800 Al\n0.015522 0.984479 0.946109 B\n0.984479 0.015522 0.446109 B\n0.953965 0.046035 0.074679 O\n0.742269 0.837808 0.381797 O\n0.257731 0.162193 0.881797 O\n0.808990 0.191010 0.232389 O\n0.191010 0.808990 0.732389 O\n0.648139 0.351862 0.129712 O\n0.351862 0.648139 0.629712 O\n0.046035 0.953965 0.574680 O\n0.446681 0.067184 0.467291 O\n0.454536 0.545465 0.095750 O\n0.932817 0.553320 0.467291 O\n0.067184 0.446681 0.967291 O\n0.553320 0.932817 0.967291 O\n0.162193 0.257731 0.381797 O\n0.669568 0.330433 0.798701 O\n0.330433 0.669568 0.298701 O\n0.545465 0.454536 0.595751 O\n0.837808 0.742269 0.881797 O\n",
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{
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"updated_at": "2022-09-04T14:38:43.287441Z",
"structure_string": "Rb1 Sc1 S2 O8\n1.0\n5.271416 0.000000 0.000000\n-2.635707 4.565181 0.000000\n0.000000 0.000000 7.773815\nRb Sc S O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Sc\n0.333333 0.666666 0.230022 S\n0.666667 0.333333 0.769979 S\n0.180449 0.361040 0.162211 O\n0.638960 0.819409 0.162211 O\n0.361040 0.180449 0.837789 O\n0.180590 0.819550 0.162211 O\n0.819410 0.638960 0.837789 O\n0.819551 0.180590 0.837789 O\n0.333333 0.666666 0.416816 O\n0.666667 0.333333 0.583185 O\n",
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{
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"created_at": "2022-09-04T14:35:53.023437Z",
"updated_at": "2022-09-04T14:35:53.023457Z",
"structure_string": "Fe4 Se8 N4 Cl24\n1.0\n9.508113 0.124086 0.000000\n-3.790954 9.377265 0.000000\n0.000000 0.000000 11.402775\nFe Se N Cl\n4 8 4 24\ndirect\n0.328000 0.011930 0.806252 Fe\n0.328000 0.511929 0.693748 Fe\n0.672000 0.488071 0.306252 Fe\n0.672000 0.988070 0.193748 Fe\n0.719571 0.368562 0.677656 Se\n0.280429 0.631438 0.322344 Se\n0.779606 0.445211 0.959371 Se\n0.719571 0.868561 0.822344 Se\n0.779606 0.945210 0.540630 Se\n0.220394 0.054790 0.459370 Se\n0.280429 0.131438 0.177656 Se\n0.220394 0.554789 0.040630 Se\n0.719439 0.858162 0.671357 N\n0.719439 0.358163 0.828644 N\n0.280561 0.641837 0.171357 N\n0.280561 0.141838 0.328644 N\n0.879271 0.081675 0.874773 Cl\n0.367387 0.350119 0.583514 Cl\n0.508543 0.572283 0.830242 Cl\n0.667440 0.302380 0.407596 Cl\n0.508542 0.072284 0.669759 Cl\n0.491458 0.427716 0.169758 Cl\n0.111118 0.424661 0.786194 Cl\n0.491458 0.927716 0.330242 Cl\n0.931965 0.166343 0.582254 Cl\n0.120729 0.918325 0.125228 Cl\n0.931965 0.666343 0.917746 Cl\n0.632613 0.149881 0.083514 Cl\n0.120729 0.418325 0.374773 Cl\n0.068035 0.333657 0.082254 Cl\n0.888882 0.575339 0.213806 Cl\n0.367387 0.850119 0.916486 Cl\n0.888882 0.075340 0.286194 Cl\n0.068035 0.833657 0.417746 Cl\n0.879271 0.581675 0.625228 Cl\n0.632613 0.649881 0.416486 Cl\n0.332560 0.697620 0.592404 Cl\n0.332560 0.197621 0.907597 Cl\n0.667440 0.802379 0.092404 Cl\n0.111118 0.924660 0.713807 Cl\n",
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{
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"updated_at": "2022-09-04T14:36:20.773781Z",
"structure_string": "Ba1 Sr2 Ca1\n1.0\n4.174189 -5.899909 0.000000\n4.174189 5.899909 0.000000\n0.000000 0.000000 4.153059\nBa Sr Ca\n1 2 1\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.500000 Ca\n",
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{
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"created_at": "2022-09-04T14:38:13.813373Z",
"updated_at": "2022-09-04T14:38:13.813405Z",
"structure_string": "Li12 Cu2 O8\n1.0\n0.000115 0.000550 4.553017\n-6.564680 0.131855 0.000167\n-0.132034 -6.564699 0.000861\nLi Cu O\n12 2 8\ndirect\n0.749995 0.967417 0.467414 Li\n0.249993 0.031614 0.531609 Li\n0.804612 0.249524 0.249523 Li\n0.304614 0.249527 0.249519 Li\n0.249956 0.467423 0.531617 Li\n0.249995 0.467417 0.967413 Li\n0.250032 0.031621 0.967418 Li\n0.749957 0.531621 0.467419 Li\n0.195377 0.749522 0.749524 Li\n0.695375 0.749528 0.749519 Li\n0.750032 0.967423 0.031618 Li\n0.749995 0.531615 0.031610 Li\n0.250001 0.749525 0.249525 Cu\n0.749988 0.249528 0.749521 Cu\n0.545634 0.249522 0.017555 O\n0.954370 0.981491 0.749520 O\n0.454368 0.749524 0.981486 O\n0.454357 0.749523 0.517554 O\n0.954357 0.517558 0.749518 O\n0.045618 0.481491 0.249519 O\n0.545618 0.249523 0.481486 O\n0.045632 0.017559 0.249517 O\n",
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{
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"structure_string": "K2 Sr1 P4 O12\n1.0\n6.391806 -0.004793 -3.526437\n-4.162752 5.991774 -0.247189\n-0.003329 0.004793 7.300063\nK Sr P O\n2 1 4 12\ndirect\n-0.000000 0.326845 0.326845 K\n-0.000000 0.673153 0.673154 K\n0.500000 0.750000 0.250000 Sr\n0.066989 0.879102 0.259744 P\n0.619358 0.740255 0.807244 P\n0.380643 0.187887 0.120898 P\n0.933011 0.192755 0.812112 P\n0.436938 0.025234 0.078127 O\n0.202104 0.769881 0.354928 O\n0.563062 0.641189 0.588294 O\n0.052894 0.411705 0.974766 O\n0.947106 0.921873 0.358811 O\n0.745274 0.006926 0.867467 O\n0.585046 0.432222 0.230118 O\n0.254726 0.122194 0.261652 O\n0.860542 0.738347 0.993073 O\n0.139457 0.132532 0.877805 O\n0.414954 0.645071 0.847175 O\n0.797896 0.152824 0.567777 O\n",
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"formula_full": "K2 Sr1 P4 O12",
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{
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"structure_string": "Na4 Ag1 Cl5\n1.0\n5.380550 -0.005316 -8.950681\n-0.212600 3.885921 -9.691206\n0.004069 0.005316 10.443419\nNa Ag Cl\n4 1 5\ndirect\n0.598968 0.598968 -0.000001 Na\n0.200205 0.200205 -0.000000 Na\n0.799795 0.799794 -0.000001 Na\n0.401031 0.401031 -0.000001 Na\n0.000000 0.000000 0.000000 Ag\n0.300437 0.800437 0.500000 Cl\n0.899981 0.399981 0.500000 Cl\n0.500000 -0.000000 0.500000 Cl\n0.100019 0.600019 0.500000 Cl\n0.699563 0.199563 0.500000 Cl\n",
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{
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"created_at": "2022-09-04T14:36:54.699004Z",
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"structure_string": "Sb2 N18\n1.0\n6.357418 0.042358 4.397266\n2.327594 5.916152 4.397266\n0.061741 0.042359 7.729741\nSb N\n2 18\ndirect\n0.693181 0.693181 0.693182 Sb\n0.306818 0.306819 0.306819 Sb\n0.165955 0.855354 0.346288 N\n0.144645 0.653712 0.834045 N\n0.653712 0.834045 0.144647 N\n0.834045 0.144646 0.653713 N\n0.742671 0.242661 0.263457 N\n0.242661 0.263457 0.742671 N\n0.263457 0.742671 0.242662 N\n0.257329 0.757339 0.736544 N\n0.757338 0.736543 0.257330 N\n0.736543 0.257329 0.757339 N\n0.624084 0.130815 0.367656 N\n0.130815 0.367656 0.624084 N\n0.367656 0.624084 0.130816 N\n0.375915 0.869185 0.632345 N\n0.869185 0.632344 0.375917 N\n0.632344 0.375916 0.869185 N\n0.346287 0.165955 0.855354 N\n0.855354 0.346288 0.165956 N\n",
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{
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"structure_string": "As8 C8 F24\n1.0\n10.374939 -0.000000 -0.000000\n0.000000 10.374939 0.000000\n0.000000 -0.000000 6.207467\nAs C F\n8 8 24\ndirect\n0.340415 0.500000 0.926982 As\n0.659585 0.500000 0.926982 As\n0.000000 0.159585 0.426982 As\n0.000000 0.840415 0.426982 As\n0.840415 0.000000 0.573019 As\n0.159585 0.000000 0.573019 As\n0.500000 0.340415 0.073019 As\n0.500000 0.659585 0.073019 As\n0.500000 0.768795 0.798182 C\n0.500000 0.231205 0.798182 C\n0.731205 0.000000 0.298182 C\n0.268795 0.000000 0.298182 C\n0.000000 0.268795 0.701818 C\n0.768795 0.500000 0.201818 C\n0.231205 0.500000 0.201818 C\n0.000000 0.731205 0.701818 C\n0.653094 0.893970 0.294521 F\n0.153094 0.393970 0.205480 F\n0.846906 0.606030 0.205480 F\n0.606030 0.846906 0.794521 F\n0.393970 0.153094 0.794521 F\n0.653094 0.106030 0.294521 F\n0.346906 0.893970 0.294521 F\n0.393970 0.846906 0.794521 F\n0.606030 0.153094 0.794521 F\n0.346906 0.106030 0.294521 F\n0.893970 0.653094 0.705480 F\n0.000000 0.798851 0.890556 F\n0.846906 0.393970 0.205480 F\n0.153094 0.606030 0.205480 F\n0.500000 0.701149 0.609444 F\n0.500000 0.298851 0.609444 F\n0.201149 0.000000 0.109444 F\n0.798851 0.000000 0.109444 F\n0.893970 0.346906 0.705480 F\n0.000000 0.201149 0.890556 F\n0.701149 0.500000 0.390556 F\n0.298851 0.500000 0.390556 F\n0.106030 0.346906 0.705480 F\n0.106030 0.653094 0.705480 F\n",
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{
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"created_at": "2022-09-04T14:36:36.790203Z",
"updated_at": "2022-09-04T14:36:36.790228Z",
"structure_string": "Li2 B2 O4\n1.0\n3.677256 0.000000 -1.991972\n-1.079053 3.515374 -1.991972\n0.022680 0.030686 4.432031\nLi B O\n2 2 4\ndirect\n0.500001 0.499999 0.000001 Li\n0.750001 0.250000 0.500001 Li\n0.000000 0.000000 0.000000 B\n0.250001 0.750000 0.500001 B\n0.964742 0.874999 0.250001 O\n0.625001 0.035260 0.750001 O\n0.125001 0.714741 0.750001 O\n0.285260 0.375000 0.250001 O\n",
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{
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"created_at": "2022-09-04T14:38:46.180705Z",
"updated_at": "2022-09-04T14:38:46.180735Z",
"structure_string": "Rb3 In1 Cl6\n1.0\n6.777607 -0.000000 3.913053\n2.259202 6.389989 3.913053\n-0.000000 -0.000000 7.826107\nRb In Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 In\n0.771820 0.228180 0.228179 Cl\n0.228180 0.228180 0.771820 Cl\n0.228180 0.771820 0.771820 Cl\n0.228180 0.771820 0.228180 Cl\n0.771820 0.228180 0.771820 Cl\n0.771820 0.771820 0.228179 Cl\n",
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"formula_full": "Rb3 In1 Cl6",
"formula_reduced": "Rb3InCl6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}