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{
"id": "jvasp-32932",
"created_at": "2022-09-04T14:36:45.986577Z",
"updated_at": "2022-09-04T14:36:45.986608Z",
"structure_string": "Nb4 Br12 O4\n1.0\n3.930570 -0.000000 -0.000000\n-0.000000 11.611662 0.000000\n-0.000000 0.000000 11.611662\nNb Br O\n4 12 4\ndirect\n0.209599 0.126361 0.626361 Nb\n0.209599 0.873639 0.373639 Nb\n0.790401 0.373639 0.126361 Nb\n0.790401 0.626361 0.873639 Nb\n0.747677 0.606623 0.663424 Br\n0.252323 0.336576 0.606623 Br\n0.252323 0.106623 0.836576 Br\n0.252323 0.663424 0.393376 Br\n0.747677 0.393376 0.336576 Br\n0.747677 0.163424 0.106623 Br\n0.252323 0.893376 0.163424 Br\n0.260239 0.107135 0.392865 Br\n0.747677 0.836576 0.893376 Br\n0.739761 0.392865 0.892865 Br\n0.260239 0.892865 0.607134 Br\n0.739761 0.607134 0.107135 Br\n0.743842 0.883843 0.383843 O\n0.256158 0.616157 0.883843 O\n0.743842 0.116157 0.616157 O\n0.256158 0.383843 0.116157 O\n",
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{
"id": "jvasp-15141",
"created_at": "2022-09-04T14:36:45.994370Z",
"updated_at": "2022-09-04T14:36:45.994396Z",
"structure_string": "Lu1 B1 Pd3\n1.0\n4.272613 0.000000 -0.000000\n-0.000000 4.272613 0.000000\n0.000000 -0.000000 4.272613\nLu B Pd\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 B\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n",
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{
"id": "jvasp-4080",
"created_at": "2022-09-04T14:36:46.004371Z",
"updated_at": "2022-09-04T14:36:46.004398Z",
"structure_string": "Pd1 Se2 Br6\n1.0\n4.655152 -0.134872 -0.123127\n-0.413425 7.000646 0.003691\n-1.029467 -2.515726 8.539883\nPd Se Br\n1 2 6\ndirect\n0.000000 0.500000 0.500000 Pd\n0.661365 0.260889 0.288119 Se\n0.338635 0.739111 0.711880 Se\n0.325002 0.638954 0.347786 Br\n0.674998 0.361046 0.652213 Br\n0.737853 0.306874 0.043785 Br\n0.077726 0.020439 0.714976 Br\n0.922273 -0.020439 0.285023 Br\n0.262146 0.693126 0.956214 Br\n",
"nsites": 9,
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"elements": [
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],
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"density_atomic": 0.032507523510792086,
"volume": 276.85898610554307,
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"formula_full": "Pd1 Se2 Br6",
"formula_reduced": "Pd(SeBr3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.4957452292592594,
"spacegroup": 2
},
{
"id": "jvasp-16001",
"created_at": "2022-09-04T14:36:46.019729Z",
"updated_at": "2022-09-04T14:36:46.019753Z",
"structure_string": "K2 Rh1 F6\n1.0\n2.871132 -4.972946 0.000000\n2.871132 4.972946 -0.000000\n0.000000 0.000000 4.601596\nK Rh F\n2 1 6\ndirect\n0.333333 0.666667 0.285621 K\n0.666667 0.333333 0.714380 K\n0.000000 0.000000 0.000000 Rh\n0.836761 0.163239 0.230517 F\n0.326478 0.163239 0.230517 F\n0.836760 0.673522 0.230517 F\n0.163239 0.836761 0.769484 F\n0.673522 0.836760 0.769484 F\n0.163239 0.326478 0.769484 F\n",
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{
"id": "jvasp-102558",
"created_at": "2022-09-04T14:36:46.027968Z",
"updated_at": "2022-09-04T14:36:46.027989Z",
"structure_string": "Sm1 Pd2 Pb1\n1.0\n4.264406 -0.000000 2.462056\n1.421469 4.020521 2.462056\n-0.000000 -0.000000 4.924112\nSm Pd Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Pd\n0.750001 0.750000 0.750000 Pd\n0.500001 0.500000 0.500000 Pb\n",
"nsites": 4,
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{
"id": "jvasp-107130",
"created_at": "2022-09-04T14:36:46.030428Z",
"updated_at": "2022-09-04T14:36:46.030450Z",
"structure_string": "Na3 In1 Cl6\n1.0\n6.302518 -0.000000 3.638761\n2.100839 5.942071 3.638761\n-0.000000 -0.000000 7.277521\nNa In Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 In\n0.755898 0.244102 0.244102 Cl\n0.244102 0.244102 0.755898 Cl\n0.244102 0.755898 0.755898 Cl\n0.244102 0.755898 0.244102 Cl\n0.755898 0.244102 0.755898 Cl\n0.755898 0.755898 0.244102 Cl\n",
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"spacegroup": 225
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{
"id": "jvasp-101459",
"created_at": "2022-09-04T14:36:46.055090Z",
"updated_at": "2022-09-04T14:36:46.055117Z",
"structure_string": "Mg6 Si1 Sn2\n1.0\n6.071263 0.006297 -5.410471\n-0.612500 4.460798 -6.771971\n0.002982 -0.006297 8.132246\nMg Si Sn\n6 1 2\ndirect\n0.237010 0.500000 0.737011 Mg\n0.917246 0.160004 0.757243 Mg\n0.597239 0.839996 0.757243 Mg\n0.762989 0.500001 0.262990 Mg\n0.402760 0.160004 0.242757 Mg\n0.082753 0.839996 0.242758 Mg\n0.000000 0.000000 0.000000 Si\n0.666222 0.666223 0.000000 Sn\n0.333778 0.333778 0.000000 Sn\n",
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"density": 3.103783840574302,
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"volume": 220.06644222461685,
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"formula_full": "Mg6 Si1 Sn2",
"formula_reduced": "Mg6SiSn2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0,
"spacegroup": 71
},
{
"id": "jvasp-10699",
"created_at": "2022-09-04T14:36:46.074286Z",
"updated_at": "2022-09-04T14:36:46.074311Z",
"structure_string": "Li4 Pr4 O8\n1.0\n0.000000 5.818037 -0.011051\n6.159660 0.000000 0.000000\n0.000000 -1.242818 -5.691321\nLi Pr O\n4 4 8\ndirect\n0.337615 0.358440 0.314963 Li\n0.662385 0.641560 0.685037 Li\n0.337614 0.141560 0.814963 Li\n0.662386 0.858440 0.185037 Li\n0.200675 0.569762 0.801880 Pr\n0.799325 0.069762 0.698119 Pr\n0.799326 0.430238 0.198119 Pr\n0.200675 0.930238 0.301880 Pr\n0.908111 0.738187 0.484439 O\n0.908110 0.761813 0.984439 O\n0.091890 0.238187 0.015561 O\n0.091890 0.261813 0.515561 O\n0.426732 0.870052 0.706063 O\n0.573268 0.370052 0.793937 O\n0.573268 0.129948 0.293937 O\n0.426732 0.629948 0.206063 O\n",
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{
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"created_at": "2022-09-04T14:36:46.076931Z",
"updated_at": "2022-09-04T14:36:46.076952Z",
"structure_string": "U2 Al6 C6\n1.0\n1.693507 -2.933239 0.000000\n1.693507 2.933239 -0.000000\n0.000000 0.000000 17.521233\nU Al C\n2 6 6\ndirect\n0.000000 0.000000 0.996821 U\n0.000000 0.000000 0.496822 U\n0.333334 0.666668 0.862779 Al\n0.666668 0.333334 0.130839 Al\n0.666668 0.333334 0.362780 Al\n0.333334 0.666668 0.246743 Al\n0.333334 0.666668 0.630838 Al\n0.666668 0.333334 0.746743 Al\n0.333334 0.666668 0.401668 C\n0.666668 0.333334 0.592032 C\n0.333334 0.666668 0.092032 C\n0.666668 0.333334 0.901668 C\n0.666668 0.333334 0.246817 C\n0.333334 0.666668 0.746817 C\n",
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{
"id": "jvasp-105347",
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"structure_string": "Y1 U2 O6\n1.0\n4.907769 0.001182 -4.357084\n-0.494329 3.618985 -5.452427\n-0.005244 -0.001182 6.562800\nY U O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Y\n0.664824 0.664824 0.000001 U\n0.335176 0.335176 0.000000 U\n0.257158 0.500001 0.757158 O\n0.916431 0.169795 0.746636 O\n0.576841 0.830206 0.746637 O\n0.742843 0.500000 0.242844 O\n0.423160 0.169795 0.253365 O\n0.083570 0.830206 0.253365 O\n",
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{
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"structure_string": "Zn1 Ga2 S4\n1.0\n5.321339 0.000358 -0.001277\n-0.000360 5.321458 -0.002544\n-2.659569 -2.658496 5.222711\nZn Ga S\n1 2 4\ndirect\n0.249930 0.749990 0.499990 Zn\n0.000030 -0.000016 0.000000 Ga\n0.750001 0.250026 0.500011 Ga\n0.627413 0.145273 0.763960 S\n0.854653 0.863437 0.235997 S\n0.136645 0.618651 0.764023 S\n0.381328 0.372640 0.236018 S\n",
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{
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"created_at": "2022-09-04T14:36:46.138114Z",
"updated_at": "2022-09-04T14:36:46.138137Z",
"structure_string": "Fe1 Co1 Se2\n1.0\n3.591422 -0.000000 0.000000\n-1.795712 3.110262 0.000000\n0.000000 0.000000 5.245326\nFe Co Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Co\n0.333333 0.666666 0.246537 Se\n0.666666 0.333333 0.753463 Se\n",
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}