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{
"id": "jvasp-114679",
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{
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{
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{
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"structure_string": "Mg8 B16 C16\n1.0\n7.215864 0.001461 0.000000\n-1.028347 7.142212 -0.000000\n0.000000 -0.000000 7.428011\nMg B C\n8 16 16\ndirect\n0.152843 0.847156 0.000000 Mg\n0.847156 0.152843 0.000000 Mg\n0.652843 0.347156 0.500000 Mg\n0.279754 0.279754 0.989461 Mg\n0.220246 0.220246 0.489461 Mg\n0.779753 0.779754 0.510539 Mg\n0.720245 0.720245 0.010539 Mg\n0.347156 0.652843 0.500000 Mg\n0.411733 0.411733 0.724723 B\n0.088267 0.088267 0.224723 B\n0.911732 0.911733 0.775277 B\n0.588266 0.588266 0.275277 B\n0.531495 0.786827 0.755579 B\n0.655774 0.155774 0.750000 B\n0.155774 0.655774 0.750000 B\n0.344225 0.844225 0.250000 B\n0.213172 0.468504 0.244421 B\n0.286827 0.031496 0.744421 B\n0.968503 0.713172 0.255579 B\n0.468504 0.213173 0.244421 B\n0.786827 0.531496 0.755579 B\n0.713172 0.968504 0.255579 B\n0.031496 0.286827 0.744421 B\n0.844225 0.344225 0.250000 B\n0.079336 0.079336 0.768297 C\n0.420664 0.420664 0.268297 C\n0.579335 0.579336 0.731703 C\n0.920663 0.920664 0.231703 C\n0.823285 0.323285 0.750000 C\n0.323285 0.823285 0.750000 C\n0.176714 0.676715 0.250000 C\n0.449885 0.200926 0.724270 C\n0.799073 0.550115 0.275730 C\n0.700926 0.949885 0.775729 C\n0.050115 0.299073 0.224270 C\n0.550114 0.799073 0.275730 C\n0.200926 0.449885 0.724270 C\n0.299073 0.050115 0.224270 C\n0.676714 0.176715 0.250000 C\n0.949884 0.700926 0.775729 C\n",
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{
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"created_at": "2022-09-04T14:38:39.665010Z",
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"structure_string": "Na1 C1 S2\n1.0\n3.265874 0.000000 -0.000000\n0.000000 3.265874 0.000000\n-0.000000 0.000000 6.358517\nNa C S\n1 1 2\ndirect\n0.499999 0.499999 0.574270 Na\n0.000000 0.000000 0.087603 C\n0.000000 0.000000 0.353630 S\n0.499999 0.499999 0.994498 S\n",
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{
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"structure_string": "Na4 C2 O5\n1.0\n5.007544 -0.173575 0.246357\n2.328910 4.436418 0.246357\n0.733463 0.426178 5.976847\nNa C O\n4 2 5\ndirect\n0.006094 0.006094 0.009605 Na\n0.334578 0.334579 0.729239 Na\n0.668201 0.668201 0.269342 Na\n0.999505 0.999505 0.502115 Na\n0.317440 0.317440 0.245231 C\n0.660553 0.660553 0.762242 C\n0.183863 0.597639 0.285367 O\n0.597638 0.183863 0.285367 O\n0.387127 0.808201 0.715221 O\n0.808200 0.387127 0.715221 O\n0.785792 0.785793 0.853060 O\n",
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{
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"created_at": "2022-09-04T14:37:52.490094Z",
"updated_at": "2022-09-04T14:37:52.490102Z",
"structure_string": "Na4 Li2 Be4 F14\n1.0\n7.600023 0.000000 0.000000\n-0.000000 7.600023 -0.000000\n0.000000 0.000000 4.831777\nNa Li Be F\n4 2 4 14\ndirect\n0.834859 0.665140 0.492705 Na\n0.334859 0.834859 0.507296 Na\n0.665140 0.165141 0.507296 Na\n0.165141 0.334859 0.492705 Na\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.858311 0.358312 0.931799 Be\n0.358312 0.141688 0.068202 Be\n0.141688 0.641688 0.931799 Be\n0.641688 0.858311 0.068202 Be\n0.182815 0.083711 0.207304 F\n0.083711 0.817184 0.792697 F\n0.641929 0.858071 0.750831 F\n0.141929 0.641929 0.249170 F\n0.858071 0.358071 0.249170 F\n0.358071 0.141929 0.750831 F\n0.416289 0.317185 0.207304 F\n0.000000 0.500000 0.819548 F\n0.682815 0.416289 0.792697 F\n0.317185 0.583710 0.792697 F\n0.817184 0.916289 0.207304 F\n0.583710 0.682815 0.207304 F\n0.500000 0.000000 0.180452 F\n0.916289 0.182815 0.792697 F\n",
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{
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"created_at": "2022-09-04T14:36:58.488129Z",
"updated_at": "2022-09-04T14:36:58.488155Z",
"structure_string": "Na2 Al2 H4 C2 O10\n1.0\n-3.372025 5.196913 2.811792\n3.372025 -5.196913 2.811792\n3.372025 5.196913 -2.811792\nNa Al H C O\n2 2 4 2 10\ndirect\n0.000033 0.990883 0.490916 Na\n-0.000033 0.490884 -0.009149 Na\n0.500000 0.491013 0.991013 Al\n-0.000000 0.991013 0.991013 Al\n0.279512 0.936344 0.715856 H\n0.720488 0.436345 0.656832 H\n0.720518 0.045706 0.266225 H\n0.279481 0.545705 0.325186 H\n0.500436 0.241004 0.241440 C\n0.499563 0.741003 0.740567 C\n0.775228 0.557735 0.832964 O\n0.622494 0.241022 0.363515 O\n0.377506 0.741021 0.618527 O\n0.764408 0.942524 0.803882 O\n0.235591 0.039474 0.178116 O\n0.638641 0.442525 0.178116 O\n0.361358 0.539474 0.803882 O\n0.224764 0.424290 0.149054 O\n0.775235 0.924290 0.199527 O\n0.224771 0.057736 0.782507 O\n",
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{
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"structure_string": "Mg8 Si4 S16\n1.0\n5.943260 -0.000000 0.000000\n0.000000 7.427712 0.000000\n-0.000000 -0.000000 12.710147\nMg Si S\n8 4 16\ndirect\n-0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.491886 0.750000 0.230501 Mg\n0.008114 0.750000 0.730501 Mg\n0.508114 0.250000 0.769499 Mg\n0.991886 0.250000 0.269499 Mg\n0.407250 0.250000 0.089617 Si\n0.092750 0.250000 0.589617 Si\n0.592750 0.750000 0.910383 Si\n0.907250 0.750000 0.410383 Si\n0.251930 0.022862 0.166753 S\n0.248070 0.477138 0.666753 S\n0.251930 0.477138 0.166753 S\n0.248070 0.022862 0.666753 S\n0.748070 0.977137 0.833248 S\n0.751930 0.522862 0.333248 S\n0.260145 0.250000 0.934062 S\n0.236487 0.750000 0.907589 S\n0.739855 0.750000 0.065939 S\n0.760145 0.750000 0.565939 S\n0.763513 0.250000 0.092411 S\n0.736487 0.250000 0.592412 S\n0.751930 0.977137 0.333248 S\n0.263513 0.750000 0.407589 S\n0.239855 0.250000 0.434062 S\n0.748070 0.522862 0.833248 S\n",
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{
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"structure_string": "S4\n1.0\n0.000000 6.474191 0.000000\n0.402232 0.000000 3.485713\n3.838597 0.000000 -0.443664\nS\n4\ndirect\n0.093580 0.768460 0.260102 S\n0.906420 0.268461 0.260102 S\n0.593585 0.768540 0.759898 S\n0.406415 0.268540 0.759898 S\n",
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{
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"updated_at": "2022-09-04T14:35:47.487188Z",
"structure_string": "Ca2 H4 C2 Cl2 O6\n1.0\n-3.426670 3.668058 3.949487\n3.479022 -3.668058 3.481189\n3.426670 3.668058 -3.949487\nCa H C Cl O\n2 4 2 2 6\ndirect\n0.863983 0.113907 0.249926 Ca\n0.136018 0.886093 0.750074 Ca\n0.816127 0.154236 0.786693 H\n0.632456 0.845764 0.661891 H\n0.183873 0.845764 0.213307 H\n0.367544 0.154236 0.338110 H\n0.394176 0.500000 0.894176 C\n0.605824 0.500000 0.105824 C\n0.237454 0.592152 0.354698 Cl\n0.762547 0.407848 0.645302 Cl\n0.428029 0.730279 0.935670 O\n0.205390 0.269721 0.697749 O\n0.571972 0.269721 0.064330 O\n0.794610 0.730279 0.302251 O\n0.807833 -0.000000 0.807833 O\n0.192168 -0.000000 0.192168 O\n",
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{
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"created_at": "2022-09-04T14:37:38.537549Z",
"updated_at": "2022-09-04T14:37:38.537575Z",
"structure_string": "Na8 Al6 Si6 Br2 O24\n1.0\n8.980926 -0.000000 0.000000\n0.000000 8.980926 0.000000\n-0.000000 -0.000000 8.980926\nNa Al Si Br O\n8 6 6 2 24\ndirect\n0.183609 0.183609 0.183609 Na\n0.683609 0.683609 0.683609 Na\n0.316392 0.683609 0.316392 Na\n0.316392 0.316392 0.683609 Na\n0.683609 0.316392 0.316392 Na\n0.816392 0.816392 0.183609 Na\n0.816392 0.183609 0.816392 Na\n0.183609 0.816392 0.816392 Na\n0.000000 0.750000 0.500000 Al\n0.250000 0.500000 0.000000 Al\n0.500000 0.000000 0.750000 Al\n0.750000 0.500000 0.000000 Al\n0.000000 0.250000 0.500000 Al\n0.500000 0.000000 0.250000 Al\n0.500000 0.250000 0.000000 Si\n0.500000 0.750000 0.000000 Si\n0.000000 0.500000 0.250000 Si\n0.000000 0.500000 0.750000 Si\n0.250000 0.000000 0.500000 Si\n0.750000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.500000 Br\n0.360571 0.649496 0.061930 O\n0.139429 0.438070 0.149496 O\n0.938070 0.360571 0.350504 O\n0.061930 0.639429 0.350504 O\n0.149496 0.139429 0.438070 O\n0.438070 0.149496 0.139429 O\n0.561931 0.850505 0.139429 O\n0.149496 0.860571 0.561931 O\n0.561931 0.149496 0.860571 O\n0.850505 0.860571 0.438070 O\n0.850505 0.139429 0.561931 O\n0.350504 0.061930 0.639429 O\n0.139429 0.561931 0.850505 O\n0.860571 0.438070 0.850505 O\n0.860571 0.561931 0.149496 O\n0.061930 0.360571 0.649496 O\n0.938070 0.639429 0.649496 O\n0.350504 0.938070 0.360571 O\n0.649496 0.938070 0.639429 O\n0.639429 0.350504 0.061930 O\n0.639429 0.649496 0.938070 O\n0.360571 0.350504 0.938070 O\n0.438070 0.850505 0.860571 O\n0.649496 0.061930 0.360571 O\n",
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}
]
}