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"id": "jvasp-55711",
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"structure_string": "K6 Al2 H12\n1.0\n0.000000 6.014527 0.007093\n5.966172 0.000000 0.000000\n0.000000 -5.920619 -8.478631\nK Al H\n6 2 12\ndirect\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.756791 0.977766 0.252377 K\n0.243209 0.477767 0.247623 K\n0.243209 0.022233 0.747623 K\n0.756791 0.522233 0.752377 K\n-0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.267433 0.488150 0.704630 H\n0.732568 0.988150 0.795370 H\n0.198234 0.679219 0.466476 H\n0.801766 0.179219 0.033524 H\n0.801766 0.320780 0.533524 H\n0.139085 0.237653 0.966075 H\n0.860915 0.762347 0.033925 H\n0.139085 0.262347 0.466075 H\n0.267433 0.011849 0.204630 H\n0.860915 0.737653 0.533925 H\n0.198234 0.820780 0.966476 H\n0.732568 0.511849 0.295370 H\n",
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{
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"structure_string": "Tc2 H8 N2 O8\n1.0\n5.577592 -0.000004 -2.228232\n-0.890169 5.506098 -2.228236\n-0.244490 -0.287187 7.482889\nTc H N O\n2 8 2 8\ndirect\n0.125000 0.375000 0.250000 Tc\n0.875000 0.625000 0.750000 Tc\n0.279558 0.207365 0.650712 H\n0.720442 0.792635 0.349288 H\n0.707365 0.871155 0.150712 H\n0.556652 0.220442 0.849288 H\n0.371154 0.943347 0.650712 H\n0.443347 0.779558 0.150712 H\n0.628845 0.056653 0.349288 H\n0.292635 0.128845 0.849288 H\n0.625000 0.875001 0.250000 N\n0.375000 0.125000 0.750000 N\n0.843150 0.416787 0.090272 O\n0.916786 0.747123 0.590272 O\n0.156850 0.583214 0.909727 O\n0.326514 0.656850 0.409728 O\n0.083214 0.252878 0.409728 O\n0.247122 0.173486 0.090272 O\n0.673486 0.343150 0.590272 O\n0.752877 0.826514 0.909728 O\n",
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{
"id": "jvasp-55701",
"created_at": "2022-09-04T14:38:09.547990Z",
"updated_at": "2022-09-04T14:38:09.548014Z",
"structure_string": "Ca1 H12 Cl2 O6\n1.0\n3.921329 -6.791942 -0.000000\n3.921329 6.791942 0.000000\n-0.000000 -0.000000 3.877679\nCa H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.439168 0.338508 0.104815 H\n0.661492 0.100660 0.104815 H\n0.100660 0.661492 0.895185 H\n0.338508 0.439168 0.895185 H\n0.560832 0.899341 0.895185 H\n0.899341 0.560832 0.104815 H\n0.348427 0.115087 0.527103 H\n0.766661 0.651574 0.527103 H\n0.115087 0.348427 0.472897 H\n0.651574 0.766661 0.472897 H\n0.233339 0.884913 0.472897 H\n0.884913 0.233339 0.527103 H\n0.666667 0.333333 0.427783 Cl\n0.333333 0.666667 0.572217 Cl\n0.685842 0.000000 0.000000 O\n0.785366 0.785366 0.500000 O\n0.214634 0.000000 0.500000 O\n0.000000 0.214634 0.500000 O\n0.314158 0.314158 0.000000 O\n0.000000 0.685842 0.000000 O\n",
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{
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"structure_string": "Mg1 Te1 H12 O9\n1.0\n5.908585 -0.055287 -0.811275\n-0.922805 5.836340 -0.811275\n-0.047682 -0.055287 5.963830\nMg Te H O\n1 1 12 9\ndirect\n0.002956 0.002956 0.002956 Mg\n0.553387 0.553387 0.553386 Te\n0.031900 0.538961 0.957487 H\n0.957488 0.031900 0.538961 H\n0.632312 0.737348 0.127370 H\n0.127371 0.632312 0.737348 H\n0.176003 0.814579 0.384308 H\n0.422779 0.283104 0.080128 H\n0.080128 0.422779 0.283104 H\n0.283105 0.080128 0.422779 H\n0.384309 0.176003 0.814579 H\n0.814580 0.384309 0.176003 H\n0.737349 0.127371 0.632312 H\n0.538961 0.957487 0.031899 H\n0.141813 0.965214 0.340112 O\n0.965215 0.340113 0.141813 O\n0.340114 0.141813 0.965214 O\n0.874730 0.050729 0.672354 O\n0.050729 0.672354 0.874728 O\n0.672355 0.874729 0.050728 O\n0.501508 0.239254 0.589752 O\n0.239254 0.589753 0.501507 O\n0.589753 0.501508 0.239254 O\n",
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{
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"created_at": "2022-09-04T14:38:04.853837Z",
"updated_at": "2022-09-04T14:38:04.853855Z",
"structure_string": "Li4 H4 Se4 O12\n1.0\n4.952831 0.000000 0.000000\n0.000000 5.295842 0.000000\n0.000000 0.000000 11.178928\nLi H Se O\n4 4 4 12\ndirect\n0.490784 0.939803 0.669377 Li\n0.990784 0.560197 0.330623 Li\n0.509216 0.439803 0.830623 Li\n0.009216 0.060197 0.169377 Li\n0.486284 0.934476 0.079522 H\n0.986284 0.565524 0.920479 H\n0.513716 0.434476 0.420479 H\n0.013716 0.065524 0.579522 H\n0.606903 0.007707 0.398479 Se\n0.106903 0.492293 0.601521 Se\n0.393097 0.507707 0.101521 Se\n0.893097 0.992293 0.898479 Se\n0.846361 0.899250 0.304171 O\n0.261046 0.445568 0.964171 O\n0.346361 0.600750 0.695829 O\n0.653639 0.100750 0.804172 O\n0.153639 0.399250 0.195829 O\n0.182725 0.152281 0.613675 O\n0.682725 0.347718 0.386325 O\n0.817275 0.652281 0.886326 O\n0.317275 0.847718 0.113675 O\n0.738954 0.945567 0.535830 O\n0.238954 0.554432 0.464171 O\n0.761046 0.054432 0.035830 O\n",
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{
"id": "jvasp-55695",
"created_at": "2022-09-04T14:38:12.057868Z",
"updated_at": "2022-09-04T14:38:12.057884Z",
"structure_string": "Sr7 H12 Br2\n1.0\n5.020329 -8.695465 -0.000000\n5.020329 8.695465 0.000000\n0.000000 -0.000000 3.995762\nSr H Br\n7 12 2\ndirect\n0.049633 0.776474 0.500000 Sr\n0.925671 0.359625 0.000000 Sr\n0.433954 0.074329 0.000000 Sr\n0.640375 0.566046 0.000000 Sr\n0.333333 0.666667 0.000000 Sr\n0.223527 0.273159 0.500000 Sr\n0.726841 0.950367 0.500000 Sr\n0.695785 0.090924 0.000000 H\n0.395140 0.304215 0.000000 H\n0.909076 0.604860 0.000000 H\n0.211936 0.820019 0.000000 H\n0.179981 0.391917 0.000000 H\n0.608083 0.788064 0.000000 H\n0.944374 0.227028 0.500000 H\n0.282654 0.055626 0.500000 H\n0.119390 0.561834 0.500000 H\n0.438167 0.557557 0.500000 H\n0.442443 0.880610 0.500000 H\n0.772972 0.717346 0.500000 H\n0.000000 0.000000 0.000000 Br\n0.666667 0.333333 0.500000 Br\n",
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"structure_string": "Sr7 H12 Cl2\n1.0\n4.980159 -8.625888 0.000000\n4.980159 8.625888 0.000000\n-0.000000 -0.000000 3.927506\nSr H Cl\n7 12 2\ndirect\n0.783723 0.050185 0.500000 Sr\n0.362656 0.921206 0.000000 Sr\n0.078794 0.441450 0.000000 Sr\n0.558550 0.637344 0.000000 Sr\n0.666667 0.333333 0.000000 Sr\n0.266462 0.216277 0.500000 Sr\n0.949815 0.733538 0.500000 Sr\n0.092002 0.698826 0.000000 H\n0.301174 0.393176 0.000000 H\n0.606824 0.907998 0.000000 H\n0.824182 0.214243 0.000000 H\n0.390062 0.175818 0.000000 H\n0.785757 0.609939 0.000000 H\n0.227072 0.943044 0.500000 H\n0.056956 0.284028 0.500000 H\n0.563547 0.116862 0.500000 H\n0.553316 0.436453 0.500000 H\n0.883138 0.446685 0.500000 H\n0.715972 0.772928 0.500000 H\n0.000000 0.000000 0.000000 Cl\n0.333333 0.666667 0.500000 Cl\n",
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"structure_string": "K4 Li2 Al2 H12\n1.0\n5.330199 0.000944 7.991785\n2.421303 4.748507 7.991785\n0.001541 0.000944 9.606230\nK Li Al H\n4 2 2 12\ndirect\n0.714264 0.714263 0.714264 K\n0.872789 0.872789 0.872789 K\n0.127211 0.127210 0.127211 K\n0.285736 0.285736 0.285736 K\n0.592941 0.592940 0.592941 Li\n0.407059 0.407059 0.407059 Li\n0.500000 0.499999 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.830823 0.393727 0.393727 H\n0.169177 0.606272 0.606272 H\n0.189779 0.189778 0.732799 H\n0.393727 0.830822 0.393727 H\n0.393728 0.393727 0.830822 H\n0.810222 0.267200 0.810222 H\n0.810221 0.810221 0.267201 H\n0.267201 0.810221 0.810222 H\n0.732799 0.189778 0.189778 H\n0.189778 0.732799 0.189778 H\n0.606273 0.169177 0.606273 H\n0.606272 0.606272 0.169177 H\n",
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"structure_string": "Na4 Mg4 H12\n1.0\n5.342049 0.000000 0.000000\n0.000000 5.429977 0.000000\n0.000000 0.000000 7.627233\nNa Mg H\n4 4 12\ndirect\n0.005798 0.031868 0.250000 Na\n0.494202 0.531869 0.250000 Na\n0.505798 0.468132 0.750000 Na\n0.994202 0.968132 0.750000 Na\n0.000000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.795542 0.206017 0.543052 H\n0.417377 0.025945 0.750000 H\n0.704459 0.706017 0.956947 H\n0.704459 0.706017 0.543052 H\n0.295541 0.293984 0.043052 H\n0.295541 0.293984 0.456947 H\n0.582623 0.974055 0.250000 H\n0.795542 0.206017 0.956947 H\n0.082623 0.525946 0.750000 H\n0.204459 0.793984 0.043052 H\n0.917377 0.474055 0.250000 H\n0.204459 0.793984 0.456947 H\n",
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"structure_string": "Y6 H18\n1.0\n3.174146 -5.497782 0.000000\n3.174146 5.497782 -0.000000\n-0.000000 0.000000 6.618847\nY H\n6 18\ndirect\n0.000000 0.337567 0.250000 Y\n0.662434 0.662434 0.250000 Y\n0.337567 0.000000 0.250000 Y\n0.000000 0.662433 0.750000 Y\n0.337567 0.337567 0.750000 Y\n0.662433 0.000000 0.750000 Y\n0.646808 0.967530 0.409500 H\n0.967530 0.646808 0.090500 H\n0.353194 0.320723 0.090500 H\n0.679278 0.032471 0.090500 H\n0.679279 0.646808 0.590500 H\n0.967530 0.320723 0.590500 H\n0.353193 0.032471 0.590500 H\n0.032471 0.353193 0.909500 H\n0.000000 0.000000 0.750000 H\n0.320723 0.967530 0.909500 H\n0.032471 0.679278 0.409500 H\n0.000000 0.000000 0.250000 H\n0.666668 0.333334 0.813200 H\n0.333334 0.666668 0.686801 H\n0.333334 0.666668 0.186801 H\n0.666668 0.333334 0.313199 H\n0.646808 0.679279 0.909500 H\n0.320723 0.353194 0.409500 H\n",
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{
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"structure_string": "Na6 Al2 H12\n1.0\n0.000000 5.339660 0.000135\n5.527076 0.000000 0.000000\n0.000000 -5.336457 -7.689258\nNa Al H\n6 2 12\ndirect\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.242926 0.953134 0.752931 Na\n0.757074 0.453134 0.747070 Na\n0.757075 0.046867 0.247070 Na\n0.242926 0.546867 0.252931 Na\n0.000000 0.000000 0.000000 Al\n-0.000000 0.500000 0.500000 Al\n0.681862 0.452691 0.282980 H\n0.318138 0.952691 0.217020 H\n0.772309 0.669392 0.544851 H\n0.227691 0.169391 0.955150 H\n0.227691 0.330609 0.455149 H\n0.902537 0.268710 0.062998 H\n0.097464 0.731291 0.937003 H\n0.902536 0.231290 0.562998 H\n0.681862 0.047309 0.782981 H\n0.097464 0.768710 0.437003 H\n0.772309 0.830610 0.044851 H\n0.318138 0.547310 0.717020 H\n",
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"H"
],
"chemical_system": "Al-H-Na",
"density": 1.4927496114862306,
"density_atomic": 0.0881341341099217,
"volume": 226.92683376290753,
"volume_molar": 6.832926675706748,
"formula_full": "Na6 Al2 H12",
"formula_reduced": "Na3AlH6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 1.76912598,
"spacegroup": 14
}
]
}