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{
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"structure_string": "Sn2 H8 C4 Cl4\n1.0\n4.458785 0.009547 1.047205\n1.988753 5.688275 1.486717\n0.022947 0.106359 9.908167\nSn H C Cl\n2 8 4 4\ndirect\n0.986089 0.787787 0.268011 Sn\n0.015504 0.287552 0.767954 Sn\n0.644504 0.600999 0.585535 H\n0.775838 0.973836 0.950362 H\n0.225761 0.101490 0.085595 H\n0.357100 0.474298 0.450412 H\n0.127164 0.735853 0.523786 H\n0.670392 0.235604 0.023624 H\n0.331192 0.839719 0.012339 H\n0.874473 0.339435 0.512177 H\n0.883332 0.478754 0.559098 C\n0.118273 0.596550 0.476858 C\n0.865655 0.096350 0.976802 C\n0.135939 0.978978 0.059159 C\n0.213723 0.554205 0.837710 Cl\n0.549920 0.020991 0.698243 Cl\n0.451664 0.054331 0.337721 Cl\n0.787883 0.521131 0.198245 Cl\n",
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{
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"structure_string": "Sn2 H24 C12 F4\n1.0\n4.315193 0.023491 -0.170052\n-1.674441 4.316298 -0.420864\n-0.307325 -0.007545 18.768178\nSn H C F\n2 24 12 4\ndirect\n0.409675 0.803358 0.471347 Sn\n0.980377 0.807029 0.962030 Sn\n0.036646 0.516338 0.072399 H\n0.724720 0.677027 0.087815 H\n0.145659 0.187259 0.131784 H\n0.471192 0.082954 0.099262 H\n0.836617 0.750143 0.610788 H\n0.778067 0.244240 0.567653 H\n0.366297 0.117826 0.593599 H\n0.679961 0.190083 0.722378 H\n0.060370 0.262927 0.684467 H\n0.096688 0.778102 0.735644 H\n0.149122 0.098708 0.798606 H\n0.448965 0.669723 0.645998 H\n0.398313 0.700071 0.187595 H\n0.057585 0.782375 0.218889 H\n0.820591 0.227354 0.353606 H\n0.762822 0.867782 0.304541 H\n0.192122 0.018903 0.367485 H\n0.500244 0.545269 0.762252 H\n0.183443 0.646881 0.334332 H\n0.557052 0.864118 0.825563 H\n0.005274 0.478348 0.840634 H\n0.603766 0.355588 0.871921 H\n0.762933 0.264923 0.224323 H\n0.424053 0.319400 0.264600 H\n0.845455 0.076707 0.700849 C\n0.234092 -0.007327 0.123530 C\n0.566835 0.040044 0.577600 C\n0.668676 0.859462 0.632865 C\n0.979766 0.728796 0.073216 C\n0.965185 0.921114 0.759849 C\n0.686980 0.721508 0.800872 C\n0.638404 0.030424 0.319290 C\n0.536771 0.145204 0.250339 C\n0.806191 0.556117 0.857338 C\n0.343292 0.874952 0.360824 C\n0.297031 0.886495 0.196379 C\n0.505696 0.900175 0.962414 F\n0.871503 0.708772 0.468859 F\n0.232978 0.343503 0.478488 F\n0.146915 0.269670 0.958255 F\n",
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{
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"structure_string": "Li8 V4 O8 F4\n1.0\n2.885564 -0.000048 -0.000004\n0.000150 8.915062 4.068829\n0.000013 -0.008249 8.119698\nLi V O F\n8 4 8 4\ndirect\n-0.000002 0.333577 0.833243 Li\n-0.000001 0.333586 0.333226 Li\n0.499997 0.499747 0.000102 Li\n0.499997 0.499734 0.500123 Li\n0.999996 0.645448 0.677268 Li\n0.999997 0.645439 0.177279 Li\n0.500000 0.187875 0.156082 Li\n0.499999 0.187878 0.656073 Li\n0.000001 0.014262 0.992894 V\n0.499999 0.819075 0.840444 V\n0.000001 0.014262 0.492892 V\n0.499999 0.819073 0.340445 V\n0.500001 0.162953 0.918544 O\n0.500000 0.162954 0.418540 O\n-0.000001 0.670384 0.914791 O\n-0.000001 0.670381 0.414792 O\n0.499999 0.844333 0.577825 O\n0.500001 0.844331 0.077827 O\n0.000001 0.989007 0.755512 O\n0.000001 0.989002 0.255517 O\n0.999998 0.338253 0.080861 F\n0.499996 0.495094 0.752435 F\n0.499997 0.495090 0.252435 F\n-0.000000 0.338254 0.580862 F\n",
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{
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"structure_string": "Li1 V6 O7 F5\n1.0\n5.259655 0.002085 1.770581\n1.163169 5.212412 1.866833\n0.010886 0.067493 7.378759\nLi V O F\n1 6 7 5\ndirect\n0.985661 0.483027 0.524672 Li\n0.644418 0.684592 0.849250 V\n0.399409 0.317040 0.698960 V\n0.632874 0.676148 0.323276 V\n-0.000865 0.021424 0.486101 V\n0.290352 0.318621 0.162190 V\n0.013120 0.970334 0.995453 V\n0.297068 0.678646 -0.002267 O\n0.753672 0.773928 0.036108 O\n0.937059 0.372231 0.325075 O\n0.651547 0.023103 0.669214 O\n0.605793 0.557030 0.633631 O\n0.234210 0.210612 0.966987 O\n0.357044 0.968472 0.336925 O\n0.383874 0.441274 0.381974 F\n0.056911 0.639940 0.675505 F\n0.095344 0.133367 0.688083 F\n0.909070 0.871829 0.304789 F\n0.693375 0.291453 0.016725 F\n",
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"structure_string": "Na4 Al2 Ni2 F14\n1.0\n6.136950 0.000000 3.495232\n2.123353 5.955706 3.407066\n-0.026827 -0.006266 7.182368\nNa Al Ni F\n4 2 2 14\ndirect\n0.500000 0.500000 0.000000 Na\n-0.000000 0.500000 0.000000 Na\n0.499999 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 -0.000000 -0.000000 Al\n-0.000001 0.500000 0.500001 Al\n-0.000000 -0.000000 0.500000 Ni\n0.500000 -0.000000 0.500000 Ni\n0.801564 0.951648 0.822834 F\n0.076046 0.677167 0.548353 F\n0.423952 0.951648 0.822835 F\n0.415522 0.307018 0.861937 F\n0.915522 0.361936 0.807019 F\n0.249999 0.874942 0.625059 F\n0.750000 0.125058 0.374942 F\n0.576047 0.048352 0.177166 F\n0.084477 0.638064 0.192982 F\n0.301565 0.322833 0.451648 F\n0.698434 0.677167 0.548353 F\n0.198435 0.048352 0.177167 F\n0.584477 0.692982 0.138064 F\n0.923953 0.322833 0.451648 F\n",
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},
{
"id": "jvasp-55733",
"created_at": "2022-09-04T14:38:35.600875Z",
"updated_at": "2022-09-04T14:38:35.600894Z",
"structure_string": "K4 Na2 Al2 H12\n1.0\n5.701339 -0.000000 0.000000\n0.000000 5.701118 0.000000\n0.000000 0.000000 8.061765\nK Na Al H\n4 2 2 12\ndirect\n0.500000 0.000000 0.250003 K\n0.000000 0.500000 0.249996 K\n0.500000 0.000000 0.749996 K\n0.000000 0.500000 0.750003 K\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.500000 0.720372 H\n0.000000 0.000000 0.779627 H\n0.279572 0.720280 0.500000 H\n0.220429 0.220280 0.000000 H\n0.720429 0.279721 0.500000 H\n0.779741 0.220449 0.000000 H\n0.220259 0.779551 0.000000 H\n0.279741 0.279551 0.500000 H\n0.000000 0.000000 0.220373 H\n0.720259 0.720449 0.500000 H\n0.779572 0.779721 0.000000 H\n0.500000 0.500000 0.279627 H\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"Na",
"Al",
"H"
],
"chemical_system": "Al-H-K-Na",
"density": 1.7010414350088534,
"density_atomic": 0.07632432401136344,
"volume": 262.0396611311268,
"volume_molar": 7.8901986201717325,
"formula_full": "K4 Na2 Al2 H12",
"formula_reduced": "K2NaAlH6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.70826178,
"spacegroup": 225
}
]
}