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{
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{
"id": "jvasp-112252",
"created_at": "2022-09-04T14:38:44.219591Z",
"updated_at": "2022-09-04T14:38:44.219620Z",
"structure_string": "H24 C22 O6\n1.0\n6.077393 0.051228 0.866775\n3.009994 8.090414 0.599534\n-0.126685 0.010468 9.149858\nH C O\n24 22 6\ndirect\n0.156196 0.903451 0.930080 H\n0.551752 0.702168 0.123972 H\n0.448248 0.297832 0.876029 H\n0.524187 0.945545 0.216135 H\n0.475813 0.054455 0.783865 H\n0.127020 0.717122 0.525031 H\n0.872980 0.282878 0.474969 H\n0.083985 0.101919 0.548312 H\n0.210534 0.819011 0.365346 H\n0.789466 0.180989 0.634654 H\n0.305678 0.450266 0.508555 H\n0.694322 0.549734 0.491445 H\n0.916014 0.898081 0.451688 H\n0.517630 0.520752 0.651093 H\n0.482370 0.479248 0.348907 H\n0.215787 0.825165 0.750369 H\n0.784212 0.174835 0.249631 H\n0.422149 0.596392 0.910953 H\n0.577851 0.403608 0.089048 H\n0.843803 0.096549 0.069920 H\n0.829447 0.366568 0.958573 H\n0.579712 0.708116 0.623941 H\n0.420287 0.291884 0.376059 H\n0.170552 0.633432 0.041427 H\n0.653428 0.573199 0.610262 C\n0.715553 0.646684 0.174543 C\n0.284446 0.353316 0.825457 C\n0.790262 0.746059 0.256545 C\n0.209738 0.253941 0.743455 C\n0.065381 0.783586 0.422709 C\n0.934619 0.216414 0.577291 C\n-0.004310 0.676812 0.328345 C\n0.004310 0.323188 0.671655 C\n0.346571 0.426801 0.389738 C\n0.129590 0.506727 0.312636 C\n0.127937 0.133166 0.154697 C\n0.053204 0.412946 0.226022 C\n0.946795 0.587054 0.773978 C\n0.846003 0.477779 0.159211 C\n0.153996 0.522221 0.840789 C\n0.770936 0.363411 0.077582 C\n0.229064 0.636589 0.922419 C\n0.872040 0.185702 0.138062 C\n0.127960 0.814298 0.861938 C\n0.872062 0.866834 0.845303 C\n0.870409 0.493273 0.687364 C\n0.795600 0.753417 0.797035 O\n0.336156 0.089256 0.727158 O\n0.663843 0.910744 0.272842 O\n0.726799 0.007439 0.867575 O\n0.273201 0.992561 0.132426 O\n0.204400 0.246583 0.202965 O\n",
"nsites": 52,
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"elements": [
"H",
"C",
"O"
],
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"density": 1.4206078634726265,
"density_atomic": 0.11572303627725425,
"volume": 449.34873533231666,
"volume_molar": 5.203925643267685,
"formula_full": "H24 C22 O6",
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"formula_anonymous": "A3B11C12",
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},
{
"id": "jvasp-97666",
"created_at": "2022-09-04T14:35:59.541434Z",
"updated_at": "2022-09-04T14:35:59.541465Z",
"structure_string": "Mg2 P4 H24 O22\n1.0\n7.331107 -0.010252 -2.341945\n3.486888 8.467901 -0.703564\n-0.140597 0.161529 7.416320\nMg P H O\n2 4 24 22\ndirect\n0.781035 0.707396 0.645163 Mg\n0.218965 0.292604 0.354837 Mg\n0.903408 0.317009 0.601533 P\n0.096592 0.682992 0.398467 P\n0.575257 0.072224 0.755889 P\n0.424744 0.927776 0.244111 P\n0.200210 0.557095 0.822795 H\n0.799790 0.442905 0.177205 H\n0.521376 0.389091 0.863110 H\n0.478624 0.610909 0.136890 H\n0.896468 0.059723 0.265112 H\n0.103533 0.940277 0.734888 H\n0.919003 0.399067 0.030109 H\n0.027814 0.953256 0.784398 H\n0.972186 0.046744 0.215602 H\n0.386563 0.483784 0.662257 H\n0.080997 0.600933 0.969891 H\n0.613437 0.516216 0.337743 H\n0.568792 0.774375 0.883804 H\n0.431209 0.225625 0.116196 H\n0.072827 0.193106 0.894776 H\n0.671200 0.208701 0.526689 H\n0.328800 0.791299 0.473311 H\n0.265096 0.120445 0.686828 H\n-0.072827 0.806894 0.105225 H\n0.745966 0.128778 0.037982 H\n0.254034 0.871222 -0.037982 H\n0.574229 0.606448 0.818904 H\n0.425771 0.393552 0.181096 H\n0.734904 0.879555 0.313172 H\n0.935287 0.405065 0.166742 O\n0.500054 0.823856 0.427287 O\n0.064713 0.594935 0.833258 O\n0.353041 0.320944 0.164482 O\n0.646960 0.679056 0.835518 O\n0.369973 0.817156 0.073827 O\n0.630028 0.182844 0.926173 O\n0.605766 0.958407 0.220324 O\n0.394234 0.041593 0.779676 O\n0.499946 0.176144 0.572713 O\n0.952823 0.283519 0.826810 O\n0.753407 0.918983 0.786533 O\n0.212173 0.788072 0.506815 O\n0.787827 0.211928 0.493185 O\n0.047177 0.716481 0.173190 O\n0.903617 0.740614 0.445452 O\n0.096384 0.259386 0.554548 O\n0.226913 0.509387 0.441679 O\n0.773088 0.490613 0.558321 O\n0.441455 0.496472 0.801370 O\n0.246593 0.081017 0.213467 O\n0.558546 0.503529 0.198630 O\n",
"nsites": 52,
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"elements": [
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"P",
"H",
"O"
],
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"density": 1.9919803024497817,
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"volume_molar": 5.29703268280705,
"formula_full": "Mg2 P4 H24 O22",
"formula_reduced": "MgP2H12O11",
"formula_anonymous": "AB2C11D12",
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},
{
"id": "jvasp-24834",
"created_at": "2022-09-04T14:38:14.680795Z",
"updated_at": "2022-09-04T14:38:14.680811Z",
"structure_string": "Si12 P4 H36\n1.0\n0.000000 5.997034 -0.078879\n12.662064 0.000000 0.000000\n0.000000 -0.729291 -9.438724\nSi P H\n12 4 36\ndirect\n0.888888 0.887743 0.664150 Si\n0.701091 0.954435 0.196514 Si\n0.701091 0.545565 0.696514 Si\n0.298908 0.045565 0.803485 Si\n0.289823 0.719902 0.379738 Si\n0.710176 0.219902 0.120262 Si\n0.298908 0.454435 0.303485 Si\n0.289823 0.780097 0.879738 Si\n0.888888 0.612256 0.164151 Si\n0.111112 0.112256 0.335849 Si\n0.111112 0.387743 0.835849 Si\n0.710176 0.280097 0.620262 Si\n0.269024 0.888764 0.687637 P\n0.730975 0.388764 0.812362 P\n0.730975 0.111236 0.312363 P\n0.269024 0.611236 0.187637 P\n0.533991 0.441885 0.364772 H\n0.141171 0.054535 0.919621 H\n0.248726 0.368539 0.197377 H\n0.751274 0.868539 0.302622 H\n0.751274 0.631460 0.802622 H\n0.248726 0.131461 0.697377 H\n0.466008 0.941885 0.135228 H\n0.471347 0.228427 0.066347 H\n0.533991 0.058115 0.864771 H\n0.151206 0.680075 0.494710 H\n0.848794 0.180075 0.005290 H\n0.848794 0.319925 0.505290 H\n0.151206 0.819924 0.994710 H\n0.528652 0.728427 0.433653 H\n0.858829 0.554535 0.580378 H\n0.466008 0.558115 0.635228 H\n0.858829 0.945465 0.080379 H\n0.208419 0.393119 0.694099 H\n0.204670 0.825609 0.329730 H\n0.808889 0.980583 0.576876 H\n0.191111 0.480583 0.923124 H\n0.191111 0.019417 0.423124 H\n0.808889 0.519417 0.076876 H\n0.817073 0.787388 0.591399 H\n0.182926 0.287388 0.908601 H\n0.182926 0.212612 0.408601 H\n0.817073 0.712612 0.091399 H\n0.791580 0.893119 0.805900 H\n0.471348 0.271573 0.566347 H\n0.208419 0.106881 0.194100 H\n0.791580 0.606881 0.305900 H\n0.204670 0.674390 0.829730 H\n0.795329 0.174391 0.670270 H\n0.795329 0.325609 0.170270 H\n0.141171 0.445465 0.419621 H\n0.528652 0.771573 0.933653 H\n",
"nsites": 52,
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"elements": [
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],
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"density_atomic": 0.07247828385727682,
"volume": 717.4562811448135,
"volume_molar": 8.308889835000386,
"formula_full": "Si12 P4 H36",
"formula_reduced": "Si3PH9",
"formula_anonymous": "AB3C9",
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{
"id": "jvasp-95209",
"created_at": "2022-09-04T14:35:59.483640Z",
"updated_at": "2022-09-04T14:35:59.483667Z",
"structure_string": "Ca4 H16 N24 O8\n1.0\n10.975644 0.000000 -3.422517\n0.000000 6.060509 0.000000\n-0.080163 0.000000 7.888898\nCa H N O\n4 16 24 8\ndirect\n0.512139 0.745941 0.179834 Ca\n0.012139 0.754059 0.679835 Ca\n0.487861 0.254059 0.820166 Ca\n0.987861 0.245941 0.320165 Ca\n0.109353 0.696213 0.379755 H\n0.609353 0.803787 0.879755 H\n0.890647 0.303787 0.620245 H\n0.390647 0.196213 0.120245 H\n0.696175 0.980273 0.007331 H\n0.803825 0.480273 0.492668 H\n0.303825 0.019728 0.992669 H\n0.196175 0.519728 0.507332 H\n0.702656 0.458629 0.112782 H\n0.797343 0.958629 0.387217 H\n0.297344 0.541371 0.887218 H\n0.129016 0.204193 0.703498 H\n0.629016 0.295807 0.203498 H\n0.870984 0.795808 0.296502 H\n0.370984 0.704193 0.796502 H\n0.202657 0.041371 0.612783 H\n0.629762 0.600404 0.610940 N\n0.129762 0.899596 0.110941 N\n0.608451 0.127790 0.623725 N\n0.108451 0.372210 0.123724 N\n0.391549 0.872210 0.376275 N\n0.659433 0.611615 0.480431 N\n0.340567 0.388385 0.519569 N\n0.840566 0.111615 0.019569 N\n0.159434 0.888385 0.980431 N\n0.870238 0.100404 0.889059 N\n0.891549 0.627791 0.876275 N\n0.370238 0.399596 0.389059 N\n0.900107 0.084948 0.758946 N\n0.373151 0.896946 0.512277 N\n0.645868 0.071922 0.348509 N\n0.873150 0.603054 0.012277 N\n0.354132 0.928078 0.651491 N\n0.854132 0.571922 0.151490 N\n0.400107 0.415052 0.258946 N\n0.145868 0.428078 0.848510 N\n0.599893 0.584948 0.741054 N\n0.099893 0.915052 0.241054 N\n0.626849 0.103054 0.487723 N\n0.126850 0.396946 0.987723 N\n0.382073 0.589378 0.892992 O\n0.882072 0.910622 0.392991 O\n0.617927 0.410622 0.107008 O\n0.117927 0.089378 0.607008 O\n0.388434 0.082552 0.025417 O\n0.888434 0.417448 0.525417 O\n0.611566 0.917449 0.974583 O\n0.111566 0.582552 0.474583 O\n",
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"elements": [
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"density_atomic": 0.0994091130507703,
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"volume_molar": 6.057936315078445,
"formula_full": "Ca4 H16 N24 O8",
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"spacegroup": 14
},
{
"id": "jvasp-32877",
"created_at": "2022-09-04T14:37:55.833085Z",
"updated_at": "2022-09-04T14:37:55.833104Z",
"structure_string": "Ni4 H16 C8 S16 N8\n1.0\n7.032317 0.041532 0.000000\n0.006073 8.448827 0.000000\n0.000000 0.000000 12.732671\nNi H C S N\n4 16 8 16 8\ndirect\n0.861224 0.975495 0.873391 Ni\n0.638776 0.524505 0.373391 Ni\n0.138776 0.024505 0.126609 Ni\n0.361224 0.475495 0.626608 Ni\n0.514194 0.883351 0.853347 H\n0.309650 0.446884 0.912742 H\n0.014194 0.383351 0.646653 H\n0.190350 0.053116 0.412742 H\n0.682876 0.042878 0.487584 H\n0.866224 0.484305 0.736120 H\n0.633777 0.015695 0.236120 H\n0.182875 0.542879 0.012416 H\n0.809651 0.946884 0.587258 H\n0.985806 0.616649 0.353347 H\n0.485806 0.116649 0.146653 H\n0.817125 0.457122 0.987584 H\n0.690349 0.553116 0.087258 H\n0.317124 0.957122 0.512416 H\n0.133776 0.515695 0.263880 H\n0.366223 0.984306 0.763880 H\n0.604021 0.254125 0.261776 C\n0.191726 0.300869 0.025043 C\n0.395979 0.745875 0.738224 C\n0.808274 0.699131 0.974957 C\n0.691726 0.800869 0.474957 C\n0.104020 0.754126 0.238224 C\n0.308274 0.199131 0.525043 C\n0.895980 0.245874 0.761776 C\n0.282578 0.121500 0.985940 S\n0.782578 0.621500 0.514060 S\n0.506679 0.434498 0.228217 S\n0.051523 0.275922 0.133761 S\n0.448477 0.224078 0.633761 S\n0.493321 0.565502 0.771783 S\n0.993322 0.065503 0.728217 S\n0.948477 0.724078 0.866239 S\n0.258883 0.724588 0.627755 S\n0.217422 0.378500 0.485940 S\n0.717422 0.878500 0.014060 S\n0.006678 0.934498 0.271783 S\n0.741117 0.275412 0.372245 S\n0.241116 0.775413 0.127755 S\n0.758884 0.224587 0.872245 S\n0.551523 0.775922 0.366239 S\n0.575433 0.120564 0.210557 N\n0.225271 0.438012 0.978495 N\n0.075432 0.620565 0.289443 N\n0.924568 0.379435 0.710557 N\n0.274729 0.061988 0.478495 N\n0.424567 0.879436 0.789443 N\n0.725271 0.938012 0.521505 N\n0.774729 0.561988 0.021505 N\n",
"nsites": 52,
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"elements": [
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],
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"density_atomic": 0.06873703786687813,
"volume": 756.5062681448032,
"volume_molar": 8.761129293442902,
"formula_full": "Ni4 H16 C8 S16 N8",
"formula_reduced": "NiH4C2(S2N)2",
"formula_anonymous": "AB2C2D4E4",
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"spacegroup": 14
},
{
"id": "jvasp-62567",
"created_at": "2022-09-04T14:36:04.361994Z",
"updated_at": "2022-09-04T14:36:04.362021Z",
"structure_string": "Ba2 Na2 B18 O30\n1.0\n6.671540 -5.568724 0.012251\n6.671540 5.568724 0.012251\n2.007831 -0.000000 8.455111\nBa Na B O\n2 2 18 30\ndirect\n0.501974 0.501974 0.501974 Ba\n0.001974 0.001974 0.001974 Ba\n0.719523 0.719523 0.719523 Na\n0.219523 0.219523 0.219523 Na\n0.442573 0.932283 0.789218 B\n0.716185 0.839642 0.283346 B\n0.283346 0.716184 0.839642 B\n0.216185 0.783346 0.339642 B\n0.783346 0.339642 0.216184 B\n0.339642 0.216185 0.783346 B\n0.127404 0.276601 0.615185 B\n0.839642 0.283347 0.716184 B\n0.276601 0.615185 0.127404 B\n0.115186 0.776600 0.627404 B\n0.776601 0.627404 0.115185 B\n0.627404 0.115186 0.776601 B\n0.942573 0.289219 0.432283 B\n0.432283 0.942573 0.289218 B\n0.289219 0.432283 0.942573 B\n0.932283 0.789219 0.442573 B\n0.789219 0.442573 0.932283 B\n0.615185 0.127404 0.276601 B\n0.793340 0.774143 0.137600 O\n0.774142 0.137600 0.793340 O\n0.508157 0.237800 0.749969 O\n0.749969 0.508157 0.237800 O\n0.237800 0.749969 0.508157 O\n0.249969 0.737800 0.008157 O\n0.284155 0.928418 0.266968 O\n0.008157 0.249969 0.737800 O\n0.266968 0.284155 0.928418 O\n0.928418 0.266969 0.284155 O\n0.428418 0.784155 0.766968 O\n0.137600 0.793339 0.774142 O\n0.737800 0.008158 0.249969 O\n0.293340 0.637600 0.274142 O\n0.284977 0.461076 0.097130 O\n0.274143 0.293340 0.637600 O\n0.817327 0.314447 0.548759 O\n0.548760 0.817327 0.314447 O\n0.314447 0.548760 0.817327 O\n0.048760 0.814447 0.317327 O\n0.814447 0.317327 0.048760 O\n0.317327 0.048760 0.814447 O\n0.097130 0.284977 0.461076 O\n0.461076 0.097130 0.284977 O\n0.784155 0.766968 0.428418 O\n0.961076 0.784977 0.597130 O\n0.784977 0.597130 0.961076 O\n0.597130 0.961076 0.784977 O\n0.637600 0.274143 0.293340 O\n0.766968 0.428418 0.784155 O\n",
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],
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"density": 2.631623152809624,
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"volume": 627.974016197469,
"volume_molar": 7.272592152237843,
"formula_full": "Ba2 Na2 B18 O30",
"formula_reduced": "BaNa(B3O5)3",
"formula_anonymous": "ABC9D15",
"energy_above_hull": 3.613831566153846,
"spacegroup": 161
},
{
"id": "jvasp-98637",
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