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{
"id": "jvasp-43659",
"created_at": "2022-09-04T14:36:05.803939Z",
"updated_at": "2022-09-04T14:36:05.803966Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.929530 0.000000 0.000000\n0.000000 6.356285 0.000000\n0.000000 0.000000 9.404382\nLi Mn P O\n4 4 4 16\ndirect\n0.019490 0.250000 0.333045 Li\n0.480510 0.250000 0.833045 Li\n0.980510 0.750001 0.666955 Li\n0.519490 0.750001 0.166955 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.478528 0.750001 0.820329 P\n0.021472 0.750001 0.320329 P\n0.521472 0.250000 0.179671 P\n0.978528 0.250000 0.679671 P\n0.083572 0.750001 0.155323 O\n0.416428 0.750001 0.655323 O\n0.788633 0.750001 0.855285 O\n0.711367 0.750001 0.355285 O\n0.151446 0.548591 0.381040 O\n0.348554 0.548591 0.881040 O\n0.651446 0.451409 0.118960 O\n0.651446 0.048591 0.118960 O\n0.583572 0.250000 0.344677 O\n0.211367 0.250000 0.144715 O\n0.288633 0.250000 0.644715 O\n0.916428 0.250000 0.844677 O\n0.348554 0.951410 0.881040 O\n0.848554 0.048591 0.618960 O\n0.848554 0.451409 0.618960 O\n0.151446 0.951410 0.381040 O\n",
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{
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"structure_string": "Na4 Cd4 P4 O16\n1.0\n5.083198 0.000000 0.000000\n0.000000 6.561643 0.000000\n0.000000 0.000000 10.909231\nNa Cd P O\n4 4 4 16\ndirect\n0.499996 0.499588 -0.000004 Na\n0.500005 0.999588 0.000004 Na\n-0.000005 0.999588 0.500004 Na\n0.000005 0.499588 0.499996 Na\n0.020475 0.249584 0.214553 Cd\n0.479525 0.249584 0.714553 Cd\n0.520475 0.749584 0.285447 Cd\n0.979526 0.749584 0.785447 Cd\n0.569955 0.249585 0.397881 P\n0.930046 0.249585 0.897881 P\n0.430046 0.749585 0.602119 P\n0.069954 0.749585 0.102119 P\n0.766689 0.749585 0.103888 O\n0.233311 0.249585 0.896112 O\n0.193866 0.561451 0.169756 O\n0.306134 0.937714 0.669761 O\n0.693866 0.437714 0.330239 O\n0.193866 0.937714 0.169761 O\n0.806134 0.437714 0.830239 O\n0.820681 0.249591 0.030939 O\n0.179320 0.749591 0.969061 O\n0.679320 0.249591 0.530939 O\n0.320680 0.749591 0.469061 O\n0.693867 0.061451 0.330244 O\n0.306134 0.561451 0.669755 O\n0.806134 0.061451 0.830244 O\n0.266689 0.249585 0.396112 O\n0.733312 0.749585 0.603888 O\n",
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{
"id": "jvasp-98510",
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"updated_at": "2022-09-04T14:36:06.030838Z",
"structure_string": "K4 N4 O12\n1.0\n5.430182 -0.000000 0.000000\n0.000000 6.121955 0.000000\n0.000000 0.000000 9.113376\nK N O\n4 4 12\ndirect\n0.750000 0.742046 0.582850 K\n0.750000 0.242046 0.917151 K\n0.250000 0.757953 0.082849 K\n0.250000 0.257954 0.417151 K\n0.250000 0.901753 0.742890 N\n0.750000 0.598246 0.242890 N\n0.250000 0.401754 0.757111 N\n0.750000 0.098246 0.257111 N\n0.952989 0.597461 0.312911 O\n0.047010 0.902537 0.812911 O\n0.547010 0.097462 0.187089 O\n0.750000 0.604479 0.103362 O\n0.750000 0.104480 0.396638 O\n0.250000 0.895520 0.603362 O\n0.547010 0.597461 0.312911 O\n0.047010 0.402538 0.687089 O\n0.952989 0.097462 0.187089 O\n0.452990 0.902537 0.812911 O\n0.452990 0.402538 0.687089 O\n0.250000 0.395520 0.896638 O\n",
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{
"id": "jvasp-88741",
"created_at": "2022-09-04T14:36:06.114163Z",
"updated_at": "2022-09-04T14:36:06.114184Z",
"structure_string": "Ba4 Sc8 Te16\n1.0\n4.297208 0.000000 0.000000\n-0.000000 13.399938 0.000000\n0.000000 0.000000 15.640352\nBa Sc Te\n4 8 16\ndirect\n0.750000 0.762676 0.327772 Ba\n0.750000 0.262676 0.172228 Ba\n0.250000 0.737324 0.827771 Ba\n0.250000 0.237324 0.672228 Ba\n0.250000 0.580401 0.096480 Sc\n0.750000 0.419599 0.903520 Sc\n0.250000 0.056009 0.890365 Sc\n0.750000 0.919599 0.596480 Sc\n0.750000 0.943991 0.109635 Sc\n0.250000 0.556009 0.609635 Sc\n0.750000 0.443991 0.390365 Sc\n0.250000 0.080401 0.403520 Sc\n0.250000 0.878141 0.473729 Te\n0.750000 0.121859 0.526271 Te\n0.250000 0.378141 0.026271 Te\n0.750000 0.621859 0.973729 Te\n0.250000 0.797014 0.148997 Te\n0.750000 0.202986 0.851003 Te\n0.250000 0.297014 0.351003 Te\n0.250000 0.588149 0.426350 Te\n0.750000 0.411851 0.573650 Te\n0.750000 0.911851 0.926349 Te\n0.250000 0.971645 0.715533 Te\n0.750000 0.028355 0.284467 Te\n0.250000 0.471645 0.784467 Te\n0.750000 0.528355 0.215533 Te\n0.750000 0.702986 0.648997 Te\n0.250000 0.088149 0.073650 Te\n",
"nsites": 28,
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"density_atomic": 0.03109011609843907,
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{
"id": "jvasp-87167",
"created_at": "2022-09-04T14:36:06.094232Z",
"updated_at": "2022-09-04T14:36:06.094258Z",
"structure_string": "Er4 Ni4 O12\n1.0\n5.139714 0.000000 -0.005102\n0.000000 5.565810 0.000000\n0.007066 0.000000 7.320035\nEr Ni O\n4 4 12\ndirect\n0.977519 0.080507 0.249998 Er\n0.022481 0.919493 0.750003 Er\n0.477520 0.419493 0.749999 Er\n0.522481 0.580507 0.250002 Er\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.607794 0.032727 0.749997 O\n0.892206 0.532727 0.750004 O\n0.690147 0.305256 0.447898 O\n0.690148 0.305255 0.052101 O\n0.809851 0.805255 0.447900 O\n0.309852 0.694745 0.947900 O\n0.190149 0.194745 0.552101 O\n0.190148 0.194744 0.947898 O\n0.309853 0.694744 0.552103 O\n0.809852 0.805256 0.052103 O\n0.107794 0.467273 0.249997 O\n0.392206 0.967273 0.250004 O\n",
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{
"id": "jvasp-97618",
"created_at": "2022-09-04T14:36:06.219756Z",
"updated_at": "2022-09-04T14:36:06.219776Z",
"structure_string": "Np8 S12\n1.0\n3.876281 0.000000 0.000000\n-0.000000 10.383823 0.000000\n0.000000 0.000000 10.563936\nNp S\n8 12\ndirect\n0.250000 0.316643 0.991871 Np\n0.750000 0.683357 0.008129 Np\n0.750000 0.816642 0.508129 Np\n0.250000 0.183357 0.491871 Np\n0.250000 0.508095 0.312794 Np\n0.750000 0.491904 0.687207 Np\n0.750000 0.008096 0.187206 Np\n0.250000 0.991904 0.812794 Np\n0.750000 0.796817 0.771772 S\n0.250000 0.203183 0.228228 S\n0.250000 0.944445 0.374986 S\n0.750000 0.055555 0.625015 S\n0.750000 0.444445 0.125014 S\n0.750000 0.130527 0.949432 S\n0.250000 0.630527 0.550568 S\n0.750000 0.369473 0.449432 S\n0.750000 0.703183 0.271772 S\n0.250000 0.869473 0.050568 S\n0.250000 0.555555 0.874986 S\n0.250000 0.296817 0.728228 S\n",
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{
"id": "jvasp-53562",
"created_at": "2022-09-04T14:36:06.380757Z",
"updated_at": "2022-09-04T14:36:06.380783Z",
"structure_string": "Al12 N4 O12\n1.0\n5.661168 -0.000000 0.000000\n-0.000000 5.710546 0.000000\n0.000000 0.000000 8.065156\nAl N O\n12 4 12\ndirect\n0.750000 0.992543 0.117644 Al\n0.250000 0.507458 0.617644 Al\n0.750000 0.250036 0.742925 Al\n0.250000 0.007458 0.882357 Al\n0.500000 0.000000 0.500000 Al\n0.750000 0.750036 0.757075 Al\n0.250000 0.749965 0.257075 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.750000 0.492542 0.382356 Al\n0.250000 0.249964 0.242925 Al\n0.000000 0.000000 0.500000 Al\n0.250000 0.773509 0.491480 N\n0.250000 0.273508 0.008520 N\n0.750000 0.726492 0.991481 N\n0.750000 0.226492 0.508520 N\n0.513378 0.998140 0.746149 O\n0.750000 0.759291 0.512558 O\n0.250000 0.740710 0.012557 O\n0.513378 0.498139 0.753851 O\n0.486623 0.501861 0.246149 O\n0.013377 0.501861 0.246149 O\n0.750000 0.259291 0.987443 O\n0.250000 0.240709 0.487443 O\n0.013377 0.001861 0.253851 O\n0.486623 0.001861 0.253851 O\n0.986623 0.998140 0.746149 O\n0.986623 0.498139 0.753851 O\n",
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{
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"structure_string": "K8\n1.0\n0.000000 -4.503570 0.000000\n-11.450892 0.000000 0.000000\n0.000000 0.000000 -11.349832\nK\n8\ndirect\n0.750000 0.493428 0.681397 K\n0.750000 0.993427 0.818603 K\n0.250000 0.506572 0.318603 K\n0.250000 0.006572 0.181397 K\n0.750000 0.318410 0.022419 K\n0.750000 0.818410 0.477581 K\n0.250000 0.681589 0.977581 K\n0.250000 0.181589 0.522419 K\n",
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{
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"updated_at": "2022-09-04T14:36:06.525482Z",
"structure_string": "Na8\n1.0\n-0.000000 -3.627492 0.000000\n-9.173112 0.000000 0.000000\n0.000000 0.000000 -9.134931\nNa\n8\ndirect\n0.750000 0.321207 0.024576 Na\n0.750000 0.821207 0.475424 Na\n0.250000 0.678793 0.975424 Na\n0.250000 0.178793 0.524576 Na\n0.750000 0.492837 0.678836 Na\n0.750000 0.992837 0.821164 Na\n0.250000 0.507162 0.321164 Na\n0.250000 0.007162 0.178836 Na\n",
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{
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"created_at": "2022-09-04T14:36:06.670032Z",
"updated_at": "2022-09-04T14:36:06.670049Z",
"structure_string": "Na4 Mn4 F12\n1.0\n5.521959 -0.000000 0.000000\n0.000000 5.779521 0.000000\n0.000000 0.000000 7.996292\nNa Mn F\n4 4 12\ndirect\n0.481940 0.937800 0.250000 Na\n0.981940 0.562200 0.750000 Na\n0.018061 0.437800 0.250000 Na\n0.518061 0.062200 0.750000 Na\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.310635 0.194774 0.435026 F\n0.810635 0.305226 0.564974 F\n0.189366 0.694774 0.435026 F\n0.689366 0.805226 0.564974 F\n0.310635 0.194774 0.064974 F\n0.123820 0.944447 0.750000 F\n0.376180 0.444447 0.750000 F\n0.876180 0.055553 0.250000 F\n0.689366 0.805226 0.935026 F\n0.623820 0.555553 0.250000 F\n0.810635 0.305226 0.935026 F\n0.189366 0.694774 0.064974 F\n",
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{
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{
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"created_at": "2022-09-04T14:36:06.754752Z",
"updated_at": "2022-09-04T14:36:06.754784Z",
"structure_string": "Pr4 Au4\n1.0\n0.000000 4.827715 -0.000000\n0.000000 0.000000 5.898270\n7.497696 0.000000 0.000000\nPr Au\n4 4\ndirect\n0.250000 0.354855 0.684852 Pr\n0.250000 0.145145 0.184852 Pr\n0.750001 0.645145 0.315148 Pr\n0.750001 0.854855 0.815148 Pr\n0.250000 0.846500 0.541957 Au\n0.250000 0.653500 0.041957 Au\n0.750001 0.153500 0.458044 Au\n0.750001 0.346500 0.958044 Au\n",
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"formula_reduced": "PrAu",
"formula_anonymous": "AB",
"energy_above_hull": 0.2766437100000001,
"spacegroup": 62
}
]
}