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{
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"structure_string": "Na16 Ca8 P8 O32 F8\n1.0\n7.111886 0.000000 0.000000\n0.000000 9.770519 -4.256343\n0.000000 0.006739 13.351551\nNa Ca P O F\n16 8 8 32 8\ndirect\n0.745957 0.177437 0.090764 Na\n0.254043 0.822563 0.909237 Na\n0.976777 0.453994 0.164569 Na\n0.023223 0.546006 0.835431 Na\n0.226209 0.910887 0.588221 Na\n0.980451 0.761676 0.330197 Na\n0.480451 0.738325 0.669804 Na\n0.523224 0.953994 0.164569 Na\n0.273791 0.410887 0.588221 Na\n0.245957 0.322563 0.909237 Na\n0.754044 0.677437 0.090764 Na\n0.519550 0.261675 0.330197 Na\n0.773792 0.089113 0.411779 Na\n0.019549 0.238325 0.669803 Na\n0.726209 0.589113 0.411779 Na\n0.476777 0.046006 0.835431 Na\n0.493025 0.550060 0.827343 Ca\n0.012426 0.697567 0.668799 Ca\n0.006976 0.050060 0.827343 Ca\n0.487575 0.197567 0.668799 Ca\n0.993025 0.949941 0.172657 Ca\n0.506976 0.449941 0.172657 Ca\n0.987575 0.302433 0.331201 Ca\n0.512426 0.802433 0.331202 Ca\n0.258337 0.059188 0.413681 P\n0.744759 0.355157 0.915888 P\n0.758337 0.440812 0.586319 P\n0.755242 0.855157 0.915889 P\n0.255242 0.644844 0.084112 P\n0.241664 0.559188 0.413681 P\n0.741664 0.940812 0.586320 P\n0.244758 0.144844 0.084112 P\n0.248757 0.997896 0.083966 O\n0.923915 0.276328 0.858112 O\n0.722575 0.585165 0.585559 O\n0.900879 0.903698 0.650276 O\n0.235147 0.132633 0.964492 O\n0.099121 0.096302 0.349724 O\n0.433081 0.720639 0.147452 O\n0.251243 0.497896 0.083966 O\n0.264853 0.632633 0.964493 O\n0.277426 0.414835 0.414441 O\n0.735148 0.367367 0.035508 O\n0.748757 0.502104 0.916034 O\n0.751244 0.002104 0.916034 O\n0.423915 0.223672 0.141888 O\n0.266407 0.169200 0.532056 O\n0.599121 0.403698 0.650276 O\n0.076085 0.723672 0.141888 O\n0.764853 0.867367 0.035508 O\n0.733594 0.830800 0.467944 O\n0.549454 0.950995 0.644843 O\n0.450546 0.049005 0.355157 O\n0.777426 0.085165 0.585559 O\n0.049454 0.549005 0.355157 O\n0.233594 0.669200 0.532056 O\n0.576086 0.776328 0.858112 O\n0.950547 0.450995 0.644843 O\n0.400879 0.596302 0.349724 O\n0.066919 0.220639 0.147452 O\n0.766407 0.330800 0.467944 O\n0.222574 0.914835 0.414441 O\n0.566919 0.279361 0.852549 O\n0.933081 0.779361 0.852549 O\n0.730076 0.380095 0.264592 F\n0.771614 0.119792 0.240675 F\n0.230077 0.119905 0.735408 F\n0.269924 0.619905 0.735408 F\n0.271614 0.380208 0.759325 F\n0.769925 0.880095 0.264593 F\n0.728387 0.619792 0.240675 F\n0.228386 0.880208 0.759325 F\n",
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"structure_string": "Al10 B2 O18\n1.0\n2.863994 -7.559621 0.000000\n2.863994 7.559621 0.000000\n0.000000 0.000000 7.760929\nAl B O\n10 2 18\ndirect\n0.864106 0.632506 0.332304 Al\n0.297058 0.702940 0.166433 Al\n0.556136 0.443863 0.016627 Al\n0.443863 0.556136 0.516627 Al\n0.744722 0.255276 0.018545 Al\n0.702940 0.297058 0.666433 Al\n0.367493 0.135893 0.332304 Al\n0.632506 0.864106 0.832304 Al\n0.135893 0.367493 0.832304 Al\n0.255276 0.744722 0.518545 Al\n0.015529 0.984469 0.054222 B\n0.984469 0.015529 0.554222 B\n0.953965 0.046033 0.925658 O\n0.162183 0.257739 0.618536 O\n0.837816 0.742260 0.118536 O\n0.808989 0.191010 0.767952 O\n0.191010 0.808989 0.267952 O\n0.648137 0.351861 0.870629 O\n0.351861 0.648137 0.370629 O\n0.046033 0.953965 0.425658 O\n0.932820 0.553320 0.533053 O\n0.454532 0.545467 0.904597 O\n0.446678 0.067179 0.533053 O\n0.553320 0.932820 0.033053 O\n0.067179 0.446678 0.033053 O\n0.742260 0.837816 0.618536 O\n0.669573 0.330426 0.201651 O\n0.330426 0.669573 0.701651 O\n0.545467 0.454532 0.404597 O\n0.257739 0.162183 0.118536 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Al",
"B",
"O"
],
"chemical_system": "Al-B-O",
"density": 2.8630681323799445,
"density_atomic": 0.08926997684200533,
"volume": 336.05923358864055,
"volume_molar": 6.745986694561711,
"formula_full": "Al10 B2 O18",
"formula_reduced": "Al5BO9",
"formula_anonymous": "AB5C9",
"energy_above_hull": 2.6536958722222224,
"spacegroup": 36
},
{
"id": "jvasp-5545",
"created_at": "2022-09-04T14:38:39.967863Z",
"updated_at": "2022-09-04T14:38:39.967882Z",
"structure_string": "W2 S16 Cl12\n1.0\n7.934060 0.000255 -0.060608\n-0.015015 7.954894 -0.060661\n-2.326220 -1.484950 12.031917\nW S Cl\n2 16 12\ndirect\n0.712505 0.224145 0.894401 W\n0.287496 0.775854 0.105599 W\n0.379436 0.508368 0.598211 S\n0.620565 0.491631 0.401789 S\n0.762053 0.598650 0.302520 S\n0.019944 0.590118 0.374620 S\n0.980057 0.409881 0.625380 S\n0.122714 0.383397 0.294426 S\n0.877287 0.616602 0.705574 S\n0.237948 0.401349 0.697480 S\n0.870318 0.815571 0.610986 S\n0.917759 0.025733 0.324006 S\n0.082242 0.974266 0.675994 S\n0.728503 0.085215 0.415942 S\n0.271498 0.914784 0.584058 S\n0.555291 0.242932 0.333627 S\n0.444709 0.757067 0.666373 S\n0.129683 0.184428 0.389014 S\n0.007383 0.687582 0.100190 Cl\n0.992618 0.312416 0.899810 Cl\n0.372503 0.497423 0.105176 Cl\n0.627498 0.502576 0.894824 Cl\n0.567467 0.864190 0.110692 Cl\n0.240113 0.742600 0.914236 Cl\n0.342259 0.811797 0.298388 Cl\n0.657742 0.188202 0.701612 Cl\n0.759888 0.257399 0.085764 Cl\n0.801425 0.947116 0.893780 Cl\n0.432534 0.135809 0.889309 Cl\n0.198576 0.052883 0.106220 Cl\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"S",
"Cl"
],
"chemical_system": "Cl-S-W",
"density": 2.863067455124102,
"density_atomic": 0.03960123115330187,
"volume": 757.5522054823455,
"volume_molar": 15.20695338154376,
"formula_full": "W2 S16 Cl12",
"formula_reduced": "W(S4Cl3)2",
"formula_anonymous": "AB6C8",
"energy_above_hull": 1.9296389603333337,
"spacegroup": 2
}
]
}