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{
"id": "jvasp-62112",
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"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335747 4.335747 4.469991\n4.335747 -4.335747 4.469991\n4.335747 4.335747 -4.469991\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.971952 0.014792 0.349069 Na\n0.665724 0.622883 0.650932 Na\n0.377117 0.028048 0.042840 Na\n0.985208 0.334276 0.957161 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.490436 0.250312 0.732035 Si\n0.518277 0.758403 0.267966 Si\n0.749689 0.481723 0.240125 Si\n0.241597 0.509564 0.759876 Si\n0.000000 0.000000 0.000000 Cl\n0.306182 0.589261 0.017795 O\n0.410739 0.428534 0.716922 O\n0.003079 0.309719 0.610821 O\n0.690281 0.301101 0.693360 O\n0.607741 0.996921 0.306641 O\n0.282831 0.009918 0.566573 O\n0.443346 0.716259 0.433428 O\n0.283742 0.717170 0.727088 O\n0.990082 0.556654 0.272913 O\n0.711613 0.693818 0.283079 O\n0.571467 0.288388 0.982206 O\n0.698899 0.392259 0.389180 O\n",
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{
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"created_at": "2022-09-04T14:38:30.382916Z",
"updated_at": "2022-09-04T14:38:30.382937Z",
"structure_string": "K4 Ca4 F12\n1.0\n6.138952 -0.000000 0.000000\n-0.000000 6.263787 0.000000\n0.000000 0.000000 8.742741\nK Ca F\n4 4 12\ndirect\n0.489183 0.043354 0.250000 K\n0.989183 0.456646 0.750000 K\n0.010817 0.543354 0.250000 K\n0.510816 0.956646 0.750000 K\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.415304 0.528048 0.750000 F\n0.915304 0.971953 0.250000 F\n0.205975 0.292175 0.044714 F\n0.705975 0.207825 0.955286 F\n0.294025 0.792175 0.455286 F\n0.705975 0.207825 0.544714 F\n0.794024 0.707826 0.955286 F\n0.294025 0.792175 0.044714 F\n0.584696 0.471953 0.250000 F\n0.205975 0.292175 0.455286 F\n0.794024 0.707826 0.544714 F\n0.084696 0.028048 0.750000 F\n",
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{
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"structure_string": "Li4 Ca4 Ge8\n1.0\n3.934454 0.000000 0.000000\n0.000000 8.001940 0.000000\n0.000000 0.000000 10.679242\nLi Ca Ge\n4 4 8\ndirect\n0.250000 0.491631 0.110780 Li\n0.250000 0.991631 0.389219 Li\n0.749999 0.508369 0.889219 Li\n0.749999 0.008369 0.610780 Li\n0.749999 0.367605 0.364631 Ca\n0.250000 0.132395 0.864631 Ca\n0.250000 0.632395 0.635368 Ca\n0.749999 0.867605 0.135369 Ca\n0.250000 0.726474 0.937962 Ge\n0.250000 0.659493 0.319338 Ge\n0.749999 0.840507 0.819337 Ge\n0.250000 0.159493 0.180662 Ge\n0.749999 0.273526 0.062038 Ge\n0.250000 0.226474 0.562038 Ge\n0.749999 0.773526 0.437962 Ge\n0.749999 0.340507 0.680662 Ge\n",
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"structure_string": "Fe12 B4 O24\n1.0\n4.289029 0.000000 0.000000\n-0.000000 8.157042 0.000000\n0.000000 0.000000 9.610709\nFe B O\n12 4 24\ndirect\n0.003469 0.931353 0.872994 Fe\n0.996532 0.431353 0.127006 Fe\n0.496532 0.568647 0.372994 Fe\n0.996532 0.068647 0.127006 Fe\n0.496532 0.931353 0.372994 Fe\n0.003469 0.568647 0.872994 Fe\n0.503469 0.431353 0.627006 Fe\n0.034374 0.750000 0.596373 Fe\n0.534375 0.250000 0.903627 Fe\n0.965626 0.250000 0.403627 Fe\n0.465626 0.750000 0.096373 Fe\n0.503469 0.068647 0.627006 Fe\n0.080753 0.250000 0.720796 B\n0.919247 0.750000 0.279204 B\n0.419247 0.250000 0.220796 B\n0.580753 0.750000 0.779204 B\n0.252808 0.750000 0.278028 O\n0.780000 0.750000 0.423063 O\n0.280000 0.250000 0.076937 O\n0.220000 0.250000 0.576937 O\n0.720000 0.750000 0.923063 O\n0.767458 0.417927 0.967623 O\n0.267458 0.582073 0.532377 O\n0.232542 0.917927 0.032377 O\n0.232542 0.582073 0.032377 O\n0.247192 0.750000 0.778028 O\n0.732542 0.417927 0.467623 O\n0.267458 0.917927 0.532377 O\n0.235131 0.394070 0.790460 O\n0.735131 0.605930 0.709540 O\n0.764869 0.894070 0.209540 O\n0.264869 0.105930 0.290460 O\n0.732542 0.082073 0.467623 O\n0.264869 0.394070 0.290460 O\n0.235131 0.105930 0.790460 O\n0.735131 0.894070 0.709540 O\n0.752808 0.250000 0.221972 O\n0.747192 0.250000 0.721972 O\n0.767458 0.082073 0.967623 O\n0.764869 0.605930 0.209540 O\n",
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{
"id": "jvasp-98605",
"created_at": "2022-09-04T14:35:58.415464Z",
"updated_at": "2022-09-04T14:35:58.415491Z",
"structure_string": "Co5 Se4 Cl2 O12\n1.0\n6.255864 -0.067270 1.942198\n0.298821 6.925413 3.075672\n0.131072 -0.081947 7.763445\nCo Se Cl O\n5 4 2 12\ndirect\n0.117604 0.697251 0.429543 Co\n0.882395 0.302748 0.570457 Co\n0.000000 0.000000 0.000000 Co\n0.676405 0.123164 0.349579 Co\n0.323594 0.876835 0.650421 Co\n0.656264 0.684407 0.315959 Se\n0.343734 0.315591 0.684041 Se\n0.783988 0.830211 0.786282 Se\n0.216011 0.169788 0.213718 Se\n0.189127 0.671415 0.007233 Cl\n0.810872 0.328584 0.992767 Cl\n0.417156 0.693521 0.492849 O\n0.734836 0.923230 0.217271 O\n0.172757 0.950158 0.203221 O\n0.359203 0.106491 0.384259 O\n0.163783 0.413595 0.540194 O\n0.582843 0.306478 0.507151 O\n0.836216 0.586404 0.459806 O\n0.958630 0.196206 0.364077 O\n0.827242 0.049841 0.796779 O\n0.041369 0.803793 0.635923 O\n0.265163 0.076769 0.782729 O\n0.640796 0.893508 0.615741 O\n",
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{
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"created_at": "2022-09-04T14:38:42.637649Z",
"updated_at": "2022-09-04T14:38:42.637670Z",
"structure_string": "K4 Ba1 Nb5 O15\n1.0\n8.785292 0.000396 2.349109\n6.904177 5.432651 2.349109\n0.001511 0.000523 7.046322\nK Ba Nb O\n4 1 5 15\ndirect\n0.599807 0.599807 0.598402 K\n0.200691 0.200691 0.200546 K\n0.799309 0.799309 0.799454 K\n0.400192 0.400192 0.401598 K\n0.000000 0.000000 0.000000 Ba\n0.201426 0.201426 0.696618 Nb\n0.798574 0.798574 0.303383 Nb\n0.397948 0.397947 0.900327 Nb\n0.000000 -0.000000 0.500000 Nb\n0.602052 0.602053 0.099673 Nb\n0.702084 0.198345 0.702119 O\n0.099168 0.602583 0.099345 O\n0.500000 0.000000 0.500000 O\n0.700089 0.700090 0.200224 O\n0.099326 0.099325 0.602836 O\n0.500000 0.500000 0.000000 O\n0.602583 0.099168 0.099345 O\n0.299911 0.299910 0.799776 O\n0.801655 0.297916 0.297881 O\n0.198345 0.702084 0.702119 O\n0.297916 0.801655 0.297881 O\n0.000000 0.500000 0.500000 O\n0.397417 0.900832 0.900655 O\n0.900674 0.900675 0.397164 O\n0.900832 0.397416 0.900655 O\n",
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"created_at": "2022-09-04T14:36:46.957532Z",
"updated_at": "2022-09-04T14:36:46.957550Z",
"structure_string": "K3 Al1 Br6\n1.0\n6.760486 -0.000000 3.903169\n2.253495 6.373848 3.903169\n-0.000000 -0.000000 7.806337\nK Al Br\n3 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Al\n0.773488 0.226513 0.226513 Br\n0.226513 0.226513 0.773487 Br\n0.226513 0.773487 0.773487 Br\n0.226513 0.773487 0.226513 Br\n0.773488 0.226513 0.773487 Br\n0.773488 0.773487 0.226513 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Al",
"Br"
],
"chemical_system": "Al-Br-K",
"density": 3.078918767321305,
"density_atomic": 0.029728505969054797,
"volume": 336.3774826225465,
"volume_molar": 20.25712548847429,
"formula_full": "K3 Al1 Br6",
"formula_reduced": "K3AlBr6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}