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{
"id": "jvasp-116497",
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"structure_string": "Tl6 Si2 F14\n1.0\n7.836183 0.004621 0.000000\n-3.922529 6.783771 0.000000\n-0.000000 -0.000000 6.905707\nTl Si F\n6 2 14\ndirect\n0.163772 0.836228 0.770154 Tl\n0.672669 0.836246 0.770205 Tl\n0.836246 0.672670 0.270205 Tl\n0.163753 0.327330 0.770205 Tl\n0.327330 0.163753 0.270205 Tl\n0.836228 0.163772 0.270154 Tl\n0.333294 0.666706 0.235803 Si\n0.666705 0.333294 0.735804 Si\n0.562964 0.125960 0.591994 F\n0.770565 0.229434 0.877887 F\n0.562976 0.437024 0.592162 F\n0.459118 0.229430 0.878077 F\n0.874040 0.437036 0.591994 F\n0.770569 0.540881 0.878077 F\n0.540881 0.770569 0.378077 F\n0.229430 0.459118 0.378077 F\n0.000023 -0.000023 0.030119 F\n0.437036 0.874040 0.091993 F\n0.125959 0.562964 0.091993 F\n-0.000023 0.000023 0.530119 F\n0.437023 0.562976 0.092162 F\n0.229434 0.770566 0.377887 F\n",
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{
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"structure_string": "Si2 Hg4 O4 F12\n1.0\n7.374745 0.000000 0.000000\n-0.000000 4.370241 2.328751\n-0.000000 0.549107 9.199310\nSi Hg O F\n2 4 4 12\ndirect\n0.000000 0.000000 0.500000 Si\n0.500000 -0.000000 -0.000000 Si\n0.498565 0.812052 0.687110 Hg\n-0.001434 0.187949 0.812890 Hg\n0.501434 0.187948 0.312890 Hg\n0.001434 0.812052 0.187110 Hg\n0.056341 0.603850 -0.000644 O\n0.556341 0.396150 0.500644 O\n0.943658 0.396150 0.000644 O\n0.443659 0.603850 0.499356 O\n0.355943 0.030803 0.844237 F\n0.855943 0.969198 0.655763 F\n0.360690 0.715676 0.155121 F\n0.860690 0.284324 0.344879 F\n0.639309 0.284324 0.844879 F\n0.622335 0.716284 0.993234 F\n0.877664 0.716284 0.493234 F\n0.377664 0.283716 0.006766 F\n0.122335 0.283717 0.506766 F\n0.144056 0.030803 0.344237 F\n0.139310 0.715677 0.655120 F\n0.644056 0.969197 0.155763 F\n",
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{
"id": "jvasp-119550",
"created_at": "2022-09-04T14:38:51.334850Z",
"updated_at": "2022-09-04T14:38:51.334878Z",
"structure_string": "Li4 V2 C4 O12\n1.0\n4.975093 -0.043298 -1.524932\n-2.455224 5.610883 0.721330\n-0.077006 0.067218 8.691316\nLi V C O\n4 2 4 12\ndirect\n0.209997 0.466147 0.162464 Li\n0.798500 0.966208 0.337783 Li\n0.499620 0.045433 0.662341 Li\n0.588216 0.545606 0.837709 Li\n0.864096 0.506201 0.500225 V\n0.113826 0.005781 0.000207 V\n0.844337 0.604823 0.202396 C\n0.392146 0.104965 0.298143 C\n-0.004462 0.907098 0.702422 C\n0.042854 0.406891 0.798159 C\n0.784333 0.904694 0.755202 O\n0.965443 0.866035 0.554304 O\n0.246923 0.950932 0.809953 O\n0.187150 0.450692 0.691225 O\n0.551304 0.146433 0.446384 O\n0.492486 0.061280 0.191127 O\n0.129921 0.106798 0.244665 O\n0.855103 0.645882 0.054238 O\n0.051978 0.561078 0.309863 O\n0.160216 0.365281 0.946424 O\n0.635609 0.607140 0.255291 O\n0.778800 0.405060 0.744565 O\n",
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{
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"created_at": "2022-09-04T14:38:51.778380Z",
"updated_at": "2022-09-04T14:38:51.778398Z",
"structure_string": "Mg2 B4 H16\n1.0\n5.531604 -0.000000 0.000000\n0.000000 5.531604 0.000000\n-0.000000 -0.000000 5.924210\nMg B H\n2 4 16\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750117 0.250118 0.750000 B\n0.249882 0.749882 0.750000 B\n0.749882 0.750117 0.250000 B\n0.250118 0.249882 0.250000 B\n0.360196 0.827820 0.586106 H\n0.639803 0.172180 0.586106 H\n0.219227 0.035065 0.286554 H\n0.780772 0.964934 0.286554 H\n0.035065 0.780772 0.713446 H\n0.964934 0.219227 0.713446 H\n0.139803 0.327820 0.086106 H\n0.672179 0.139803 0.913894 H\n0.327820 0.860196 0.913894 H\n0.827820 0.639803 0.413894 H\n0.464935 0.280773 0.213446 H\n0.535064 0.719227 0.213446 H\n0.280773 0.535064 0.786554 H\n0.719227 0.464935 0.786554 H\n0.860196 0.672179 0.086106 H\n0.172180 0.360196 0.413894 H\n",
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{
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"created_at": "2022-09-04T14:38:54.073910Z",
"updated_at": "2022-09-04T14:38:54.073936Z",
"structure_string": "Ba6 U2 Ag2 S12\n1.0\n8.471208 0.004042 -0.395119\n-0.414166 8.461078 -0.395119\n0.003847 0.004042 8.480416\nBa U Ag S\n6 2 2 12\ndirect\n0.375455 0.124545 0.750000 Ba\n0.750000 0.375455 0.124545 Ba\n0.124545 0.750000 0.375455 Ba\n0.250000 0.624545 0.875455 Ba\n0.875455 0.250000 0.624545 Ba\n0.624545 0.875455 0.250000 Ba\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.951617 0.083832 0.295309 S\n0.583832 0.451617 0.795309 S\n0.451617 0.795309 0.583832 S\n0.795309 0.583832 0.451617 S\n0.916168 0.704691 0.048383 S\n0.204692 0.416168 0.548383 S\n0.048383 0.916168 0.704692 S\n0.416168 0.548383 0.204691 S\n0.548383 0.204691 0.416168 S\n0.295308 0.951617 0.083832 S\n0.704692 0.048383 0.916169 S\n0.083832 0.295308 0.951618 S\n",
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{
"id": "jvasp-119553",
"created_at": "2022-09-04T14:38:51.306909Z",
"updated_at": "2022-09-04T14:38:51.306933Z",
"structure_string": "Li2 Mn2 P4 O14\n1.0\n4.790584 -0.131475 -0.290517\n-1.811595 6.407262 -0.310643\n0.034837 -0.003621 8.033863\nLi Mn P O\n2 2 4 14\ndirect\n0.436778 0.522841 0.931233 Li\n0.060875 0.972962 0.441364 Li\n0.508541 0.500922 0.497709 Mn\n0.009818 0.007000 -0.000850 Mn\n0.564798 0.160435 0.763169 P\n0.125446 0.739863 0.695132 P\n0.890853 0.269392 0.300002 P\n0.450120 0.841815 0.230006 P\n0.192662 0.933315 0.201839 O\n0.696248 0.411462 0.316415 O\n0.359710 0.671967 0.352626 O\n0.700852 0.029273 0.338966 O\n0.141664 0.286460 0.434150 O\n0.879218 0.715568 0.557907 O\n0.815656 0.069895 0.803487 O\n0.660505 0.335648 0.645431 O\n0.319459 0.592782 0.687437 O\n0.977862 0.259749 0.119949 O\n0.038148 0.751732 0.874743 O\n0.416251 0.219583 0.912161 O\n0.322717 0.972142 0.648499 O\n0.580733 0.785874 0.073765 O\n",
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{
"id": "jvasp-119502",
"created_at": "2022-09-04T14:38:50.850697Z",
"updated_at": "2022-09-04T14:38:50.850724Z",
"structure_string": "Dy4 Mn2 Sb2 O14\n1.0\n6.371322 -0.034455 -3.494182\n-2.051542 5.855534 -3.782609\n-0.016659 0.034455 7.266551\nDy Mn Sb O\n4 2 2 14\ndirect\n0.000000 0.500000 -0.000000 Dy\n-0.000000 -0.000000 0.500000 Dy\n-0.000000 0.499999 0.499999 Dy\n0.500000 0.500000 0.000000 Dy\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 -0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.590508 0.917084 0.255737 O\n0.161346 0.334770 0.244263 O\n0.580682 0.330682 0.250000 O\n0.167540 0.917539 0.249999 O\n0.409492 0.665229 0.326576 O\n0.838654 0.082916 0.173425 O\n0.832460 0.082460 0.750000 O\n0.838653 0.665229 0.755737 O\n0.419318 0.669317 0.749999 O\n0.161346 0.917083 0.826575 O\n0.126163 0.376162 0.749999 O\n0.873837 0.623837 0.250000 O\n0.409492 0.082915 0.744262 O\n0.590507 0.334770 0.673424 O\n",
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{
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"created_at": "2022-09-04T14:38:50.428152Z",
"updated_at": "2022-09-04T14:38:50.428179Z",
"structure_string": "Fe8 O2 F12\n1.0\n5.041877 -0.239256 0.044735\n-0.376314 7.407893 -0.137706\n0.089474 0.028752 6.643372\nFe O F\n8 2 12\ndirect\n0.393978 0.503816 0.747394 Fe\n0.936657 0.718699 0.478449 Fe\n0.961251 0.716348 0.049495 Fe\n0.464304 0.002677 0.745865 Fe\n0.535658 -0.002707 0.254116 Fe\n0.063366 0.281269 0.521524 Fe\n0.038739 0.283630 0.950493 Fe\n0.606054 0.496175 0.252633 Fe\n0.291067 0.226762 0.746009 O\n0.708921 0.773224 0.253986 O\n0.262721 0.544499 0.447869 F\n0.269316 0.538195 0.056720 F\n0.730649 0.461802 0.943287 F\n0.737375 0.455489 0.552154 F\n0.758164 0.074293 0.525532 F\n0.897080 0.306483 0.239419 F\n0.616119 0.762955 0.718015 F\n0.102995 0.693550 0.760572 F\n0.383941 0.237049 0.281998 F\n0.253149 0.935482 0.034409 F\n0.746716 0.064580 0.965608 F\n0.241784 0.925717 0.474438 F\n",
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{
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"created_at": "2022-09-04T14:38:55.419539Z",
"updated_at": "2022-09-04T14:38:55.419574Z",
"structure_string": "Rb12 Cd2 O8\n1.0\n9.118121 0.000000 0.000000\n-4.559061 7.896524 0.000000\n-0.000000 -0.000000 6.915325\nRb Cd O\n12 2 8\ndirect\n0.537329 0.462671 0.113761 Rb\n0.283729 0.141864 0.783155 Rb\n0.716271 0.858135 0.283154 Rb\n0.858135 0.141864 0.783155 Rb\n0.141864 0.283729 0.283154 Rb\n0.141864 0.858135 0.283154 Rb\n0.858135 0.716271 0.783155 Rb\n0.462671 0.925343 0.613761 Rb\n0.925343 0.462671 0.113761 Rb\n0.462671 0.537328 0.613761 Rb\n0.537329 0.074656 0.113761 Rb\n0.074656 0.537328 0.613761 Rb\n0.333333 0.666666 0.007408 Cd\n0.666667 0.333333 0.507408 Cd\n0.195431 0.390863 0.898353 O\n0.333333 0.666666 0.330794 O\n0.666667 0.333333 0.830794 O\n0.804569 0.195431 0.398353 O\n0.804569 0.609137 0.398353 O\n0.195431 0.804569 0.898353 O\n0.390863 0.195431 0.398353 O\n0.609137 0.804569 0.898353 O\n",
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{
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"created_at": "2022-09-04T14:38:51.669436Z",
"updated_at": "2022-09-04T14:38:51.669455Z",
"structure_string": "Li2 V2 P4 O14\n1.0\n4.231365 0.000188 -2.030792\n-0.000226 8.337413 0.000261\n-0.229984 -0.000222 7.127630\nLi V P O\n2 2 4 14\ndirect\n0.318488 0.483520 0.788267 Li\n0.681511 0.983519 0.211731 Li\n0.271132 0.839976 0.730646 V\n0.728869 0.339977 0.269355 V\n0.434979 0.186844 0.545856 P\n0.061893 0.790772 0.008829 P\n0.938109 0.290771 0.991172 P\n0.565024 0.686843 0.454145 P\n0.685339 0.527631 0.416870 O\n0.804937 0.824593 0.491523 O\n0.566639 0.167876 0.385723 O\n0.218975 0.943456 0.971018 O\n0.244290 0.740338 0.249218 O\n0.755710 0.240337 0.750782 O\n0.314662 0.027631 0.583131 O\n0.433365 0.667876 0.614280 O\n0.195065 0.324594 0.508477 O\n0.882748 0.164096 0.128732 O\n0.117255 0.664095 0.871270 O\n0.274312 0.323689 0.021703 O\n0.781024 0.443456 0.028981 O\n0.725688 0.823689 -0.021703 O\n",
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{
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"created_at": "2022-09-04T14:38:52.762509Z",
"updated_at": "2022-09-04T14:38:52.762543Z",
"structure_string": "Sr3 Y2 Fe1 Cu3 Bi1 O12\n1.0\n5.197146 0.000000 1.404768\n-0.000000 5.382775 0.000000\n0.004099 -0.000000 10.301022\nSr Y Fe Cu Bi O\n3 2 1 3 1 12\ndirect\n0.178210 0.000000 0.643580 Sr\n0.821520 0.000000 0.356960 Sr\n0.322143 0.500000 0.355716 Sr\n0.503866 0.500000 0.992270 Y\n0.001070 0.000000 0.997861 Y\n0.406013 0.000000 0.187974 Fe\n0.585804 0.000000 0.828393 Cu\n0.085472 0.500000 0.829058 Cu\n0.916372 0.500000 0.167256 Cu\n0.689601 0.500000 0.620801 Bi\n0.699569 0.000000 0.600863 O\n0.199846 0.500000 0.600308 O\n0.181992 0.755647 0.148497 O\n0.669511 0.244353 0.148497 O\n0.669511 0.755647 0.148497 O\n0.318206 0.247912 0.859244 O\n0.318206 0.752088 0.859244 O\n0.822551 0.247912 0.859244 O\n0.822551 0.752088 0.859244 O\n0.308715 0.000000 0.382571 O\n0.181992 0.244353 0.148497 O\n0.797289 0.500000 0.405422 O\n",
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{
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"created_at": "2022-09-04T14:38:50.830319Z",
"updated_at": "2022-09-04T14:38:50.830338Z",
"structure_string": "Li4 Mn4 O2 F12\n1.0\n5.058270 -0.069523 -0.943272\n1.219624 4.909512 0.943318\n-0.021264 0.027361 10.880660\nLi Mn O F\n4 4 2 12\ndirect\n0.432597 0.910907 0.709393 Li\n0.089095 0.567406 0.209393 Li\n0.109479 0.484754 0.801882 Li\n0.515247 0.890518 0.301884 Li\n0.085655 0.587844 0.499582 Mn\n0.678542 0.420159 0.940283 Mn\n0.412154 0.914347 0.999583 Mn\n0.579838 0.321457 0.440284 Mn\n0.345453 0.648014 0.918559 O\n0.351986 0.654548 0.418559 O\n0.858824 0.554698 0.341402 F\n0.356518 0.251620 0.293848 F\n0.018835 0.191847 0.946389 F\n0.356915 0.180780 0.562844 F\n0.445301 0.141175 0.841402 F\n0.219165 0.666360 0.657734 F\n0.333639 0.780836 0.157734 F\n0.748377 0.643480 0.793847 F\n0.839419 0.404413 0.578086 F\n0.819221 0.643089 0.062844 F\n0.595587 0.160586 0.078086 F\n0.808152 -0.018836 0.446389 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.111149685494266,
"density_atomic": 0.08121981984687805,
"volume": 270.8698448417654,
"volume_molar": 7.414619696711234,
"formula_full": "Li4 Mn4 O2 F12",
"formula_reduced": "Li2Mn2OF6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 1.0157990616144197,
"spacegroup": 9
}
]
}