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{
"id": "mp-1198805",
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"structure_string": "Fe2 H24 C16 S4 N12 O4\n1.0\n-8.150446 0.000000 0.880468\n0.102369 0.000000 -9.567866\n0.000000 -10.517278 0.000000\nFe H C S N O\n2 24 16 4 12 4\ndirect\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.765486 0.051856 0.710968 H\n0.265486 0.551856 0.789032 H\n0.234514 0.948144 0.289032 H\n0.734514 0.448144 0.210968 H\n0.906837 0.939408 0.648941 H\n0.406837 0.439408 0.851059 H\n0.093163 0.060592 0.351059 H\n0.593163 0.560592 0.148941 H\n0.969941 0.060795 0.777321 H\n0.469941 0.560795 0.722679 H\n0.030059 0.939205 0.222679 H\n0.530059 0.439205 0.277321 H\n0.957161 0.717359 0.963217 H\n0.457161 0.217359 0.536783 H\n0.042839 0.282641 0.036783 H\n0.542839 0.782641 0.463217 H\n0.066951 0.888309 0.923604 H\n0.566951 0.388309 0.576396 H\n0.933049 0.111691 0.076396 H\n0.433049 0.611691 0.423604 H\n0.028759 0.750133 0.804157 H\n0.528759 0.250133 0.695843 H\n0.971241 0.249867 0.195843 H\n0.471241 0.749867 0.304157 H\n0.641105 0.051390 0.296064 C\n0.141105 0.551390 0.203936 C\n0.358895 0.948610 0.703936 C\n0.858895 0.448610 0.796064 C\n0.810522 0.185452 0.433109 C\n0.310522 0.685452 0.066891 C\n0.189478 0.814548 0.566891 C\n0.689478 0.314548 0.933109 C\n0.867635 0.992171 0.734551 C\n0.367635 0.492171 0.765449 C\n0.132365 0.007829 0.265449 C\n0.632365 0.507829 0.234551 C\n0.982180 0.798385 0.889481 C\n0.482180 0.298385 0.610519 C\n0.017820 0.201615 0.110519 C\n0.517820 0.701615 0.389481 C\n0.789512 0.858549 0.847728 S\n0.289512 0.358549 0.652272 S\n0.210488 0.141451 0.152272 S\n0.710488 0.641451 0.347728 S\n0.566038 0.022576 0.202195 N\n0.066038 0.522576 0.297805 N\n0.433962 0.977424 0.797805 N\n0.933962 0.477424 0.702195 N\n0.899372 0.283739 0.468354 N\n0.399372 0.783739 0.031646 N\n0.100628 0.716261 0.531646 N\n0.600628 0.216261 0.968354 N\n0.716555 0.070899 0.404232 N\n0.216555 0.570899 0.095768 N\n0.283445 0.929101 0.595768 N\n0.783445 0.429101 0.904232 N\n0.742292 0.938132 0.966264 O\n0.242292 0.438132 0.533736 O\n0.257708 0.061868 0.033736 O\n0.757708 0.561868 0.466264 O\n",
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"volume_molar": 7.957135873741481,
"formula_full": "Fe2 H24 C16 S4 N12 O4",
"formula_reduced": "FeH12C8S2(N3O)2",
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"energy": -394.80939528,
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"updated_at": "2021-11-28T01:38:38.909000Z",
"spacegroup": 14
},
{
"id": "mp-560036",
"created_at": "2022-09-04T14:48:20.244898Z",
"structure_string": "Li8 Ca12 Be12 Si12 O48 F8\n1.0\n-6.500545 6.500545 6.500545\n6.500545 -6.500545 6.500545\n6.500545 6.500545 -6.500545\nLi Ca Be Si O F\n8 12 12 12 48 8\ndirect\n0.000000 0.039443 0.500000 Li\n0.500000 0.000000 0.039443 Li\n0.039443 0.500000 0.000000 Li\n0.542867 0.500000 0.000000 Li\n0.500000 0.000000 0.542867 Li\n0.957133 0.957133 0.957133 Li\n0.460557 0.460557 0.460557 Li\n0.000000 0.542867 0.500000 Li\n0.163982 0.413982 0.750000 Ca\n0.844144 0.750000 0.594144 Ca\n0.905856 0.655856 0.250000 Ca\n0.594144 0.844144 0.750000 Ca\n0.413982 0.750000 0.163982 Ca\n0.336018 0.086018 0.250000 Ca\n0.750000 0.594144 0.844144 Ca\n0.250000 0.905856 0.655856 Ca\n0.250000 0.336018 0.086018 Ca\n0.750000 0.163982 0.413982 Ca\n0.655856 0.250000 0.905856 Ca\n0.086018 0.250000 0.336018 Ca\n0.464741 0.701127 0.424420 Be\n0.798873 0.263614 0.723294 Be\n0.040320 0.075580 0.776706 Be\n0.075580 0.776706 0.040320 Be\n0.424420 0.464741 0.701127 Be\n0.459680 0.236386 0.035259 Be\n0.701127 0.424420 0.464741 Be\n0.035259 0.459680 0.236386 Be\n0.263614 0.723294 0.798873 Be\n0.776706 0.040320 0.075580 Be\n0.723294 0.798873 0.263614 Be\n0.236386 0.035259 0.459680 Be\n0.956063 0.531600 0.735411 Si\n0.924463 0.203811 0.968400 Si\n0.968400 0.924463 0.203811 Si\n0.575537 0.543937 0.279348 Si\n0.543937 0.279348 0.575537 Si\n0.296189 0.220652 0.764589 Si\n0.531600 0.735411 0.956063 Si\n0.735411 0.956063 0.531600 Si\n0.220652 0.764589 0.296189 Si\n0.203811 0.968400 0.924463 Si\n0.764589 0.296189 0.220652 Si\n0.279348 0.575537 0.543937 Si\n0.638658 0.824073 0.548921 O\n0.675927 0.314585 0.724847 O\n0.360163 0.685536 0.910034 O\n0.314585 0.724847 0.675927 O\n0.775153 0.089737 0.951079 O\n0.861342 0.410263 0.185415 O\n0.910034 0.360163 0.685536 O\n0.903954 0.992197 0.612877 O\n0.992197 0.612877 0.903954 O\n0.049871 0.325373 0.139837 O\n0.380558 0.384796 0.790048 O\n0.174627 0.224498 0.814464 O\n0.548921 0.638658 0.824073 O\n0.275502 0.450129 0.589966 O\n0.685536 0.910034 0.360163 O\n0.115204 0.495762 0.405252 O\n0.495762 0.405252 0.115204 O\n0.612877 0.903954 0.992197 O\n0.088242 0.596046 0.208923 O\n0.325373 0.139837 0.049871 O\n0.909490 0.004238 0.119442 O\n0.951079 0.775153 0.089737 O\n0.411758 0.620680 0.507803 O\n0.790048 0.380558 0.384796 O\n0.384796 0.790048 0.380558 O\n0.094748 0.590510 0.709952 O\n0.208923 0.088242 0.596046 O\n0.410263 0.185415 0.861342 O\n0.450129 0.589966 0.275502 O\n0.709952 0.094748 0.590510 O\n0.185415 0.861342 0.410263 O\n0.620680 0.507803 0.411758 O\n0.879320 0.291077 0.887123 O\n0.596046 0.208923 0.088242 O\n0.089737 0.951079 0.775153 O\n0.405252 0.115204 0.495762 O\n0.507803 0.411758 0.620680 O\n0.119442 0.909490 0.004238 O\n0.224498 0.814464 0.174627 O\n0.589966 0.275502 0.450129 O\n0.291077 0.887123 0.879320 O\n0.139837 0.049871 0.325373 O\n0.590510 0.709952 0.094748 O\n0.724847 0.675927 0.314585 O\n0.824073 0.548921 0.638658 O\n0.814464 0.174627 0.224498 O\n0.004238 0.119442 0.909490 O\n0.887123 0.879320 0.291077 O\n0.000000 0.210031 0.500000 F\n0.710044 0.500000 0.000000 F\n0.500000 0.000000 0.710044 F\n0.000000 0.710044 0.500000 F\n0.210031 0.500000 0.000000 F\n0.500000 0.000000 0.210031 F\n0.289969 0.289969 0.289969 F\n0.789956 0.789956 0.789956 F\n",
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"density_atomic": 0.091010332609343,
"volume": 1098.7763381685975,
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"formula_full": "Li8 Ca12 Be12 Si12 O48 F8",
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"updated_at": "2021-11-28T01:38:52.242000Z",
"spacegroup": 199
},
{
"id": "mp-556589",
"created_at": "2022-09-04T14:48:10.717336Z",
"structure_string": "Ga2 H40 C4 S4 N2 O28\n1.0\n10.973958 0.000000 0.000000\n0.000000 6.314771 0.000000\n0.000000 2.689468 11.130360\nGa H C S N O\n2 40 4 4 2 28\ndirect\n0.495673 0.256244 0.256231 Ga\n0.995673 0.743756 0.743769 Ga\n0.991355 0.483283 0.296625 H\n0.644126 0.012925 0.162075 H\n0.844438 0.505661 0.657022 H\n0.312822 0.399430 0.110137 H\n0.178702 0.890694 0.604282 H\n0.043194 0.054431 0.303356 H\n0.006608 0.047054 0.868492 H\n0.903350 0.900679 0.330790 H\n0.640704 0.444343 0.069033 H\n0.812822 0.600570 0.889863 H\n0.467399 0.899324 0.431664 H\n0.491355 0.516717 0.703375 H\n0.686026 0.380400 0.362722 H\n0.996681 0.533142 0.135368 H\n0.144126 0.987075 0.837925 H\n0.967399 0.100676 0.568336 H\n0.481387 0.561309 0.377739 H\n0.403350 0.099321 0.669210 H\n0.543194 0.945569 0.696644 H\n0.347590 0.063541 0.435774 H\n0.044728 0.780085 0.391908 H\n0.487964 0.076967 0.867321 H\n0.496681 0.466858 0.864632 H\n0.615687 0.195461 0.809994 H\n0.344438 0.494339 0.342978 H\n0.865959 0.615943 0.208177 H\n0.806317 0.869141 0.853036 H\n0.306317 0.130859 0.146964 H\n0.025265 0.387028 0.926123 H\n0.115687 0.804539 0.190006 H\n0.987964 0.923033 0.132679 H\n0.525265 0.612972 0.073877 H\n0.186026 0.619600 0.637278 H\n0.365959 0.384057 0.791823 H\n0.847590 0.936459 0.564226 H\n0.981387 0.438691 0.622261 H\n0.678702 0.109306 0.395718 H\n0.544728 0.219915 0.608092 H\n0.506608 0.952946 0.131508 H\n0.140704 0.555657 0.930967 H\n0.501558 0.106987 0.683852 C\n0.464768 0.405859 0.788045 C\n0.964768 0.594141 0.211955 C\n0.001558 0.893013 0.316148 C\n0.677915 0.666265 0.497323 S\n0.310269 0.842033 0.007156 S\n0.177915 0.333735 0.502677 S\n0.810269 0.157967 0.992844 S\n0.522445 0.189736 0.793824 N\n0.022445 0.810264 0.206176 N\n0.041357 0.326177 0.517053 O\n0.707974 0.522057 0.615965 O\n0.836241 0.735335 0.827897 O\n0.422941 0.036562 0.391420 O\n0.447766 0.844365 0.017451 O\n0.233999 0.413168 0.602218 O\n0.722993 0.893365 0.493101 O\n0.067091 0.526106 0.886492 O\n0.767537 0.384017 0.990639 O\n0.776824 0.007172 0.107895 O\n0.655670 0.246968 0.334874 O\n0.733999 0.586832 0.397782 O\n0.567091 0.473894 0.113508 O\n0.541357 0.673823 0.482947 O\n0.556272 0.010574 0.190093 O\n0.947766 0.155635 0.982549 O\n0.757077 0.086890 0.888235 O\n0.257077 0.913110 0.111765 O\n0.922941 0.963438 0.608580 O\n0.207974 0.477943 0.384035 O\n0.222993 0.106635 0.506899 O\n0.933727 0.495884 0.683404 O\n0.267537 0.615983 0.009361 O\n0.276824 0.992828 0.892105 O\n0.336241 0.264665 0.172103 O\n0.056272 0.989426 0.809907 O\n0.155670 0.753032 0.665126 O\n0.433727 0.504116 0.316596 O\n",
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"formula_full": "Ga2 H40 C4 S4 N2 O28",
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{
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"structure_string": "Na8 Ga6 Si6 B2 H8 O24\n1.0\n9.040778 0.000000 0.000000\n0.000000 9.040778 0.000000\n0.000000 0.000000 9.040778\nNa Ga Si B H O\n8 6 6 2 8 24\ndirect\n0.827881 0.827881 0.172119 Na\n0.827881 0.172119 0.827881 Na\n0.172119 0.827881 0.827881 Na\n0.172119 0.172119 0.172119 Na\n0.327881 0.327881 0.672119 Na\n0.327881 0.672119 0.327881 Na\n0.672119 0.327881 0.327881 Na\n0.672119 0.672119 0.672119 Na\n0.750000 0.000000 0.500000 Ga\n0.000000 0.500000 0.750000 Ga\n0.250000 0.000000 0.500000 Ga\n0.500000 0.250000 0.000000 Ga\n0.500000 0.750000 0.000000 Ga\n0.000000 0.500000 0.250000 Ga\n0.750000 0.500000 0.000000 Si\n0.000000 0.750000 0.500000 Si\n0.250000 0.500000 0.000000 Si\n0.500000 0.000000 0.250000 Si\n0.500000 0.000000 0.750000 Si\n0.000000 0.250000 0.500000 Si\n0.000000 0.000000 0.000000 B\n0.500000 0.500000 0.500000 B\n0.578513 0.578513 0.421487 H\n0.578513 0.421487 0.578513 H\n0.078513 0.078513 0.921487 H\n0.078513 0.921487 0.078513 H\n0.421487 0.578513 0.578513 H\n0.421487 0.421487 0.421487 H\n0.921487 0.921487 0.921487 H\n0.921487 0.078513 0.078513 H\n0.573603 0.866018 0.151203 O\n0.573603 0.133982 0.848797 O\n0.848797 0.573603 0.133982 O\n0.848797 0.426397 0.866018 O\n0.866018 0.151203 0.573603 O\n0.866018 0.848797 0.426397 O\n0.073603 0.348797 0.633982 O\n0.073603 0.651203 0.366018 O\n0.133982 0.848797 0.573603 O\n0.133982 0.151203 0.426397 O\n0.151203 0.573603 0.866018 O\n0.151203 0.426397 0.133982 O\n0.348797 0.366018 0.926397 O\n0.348797 0.633982 0.073603 O\n0.366018 0.073603 0.651203 O\n0.366018 0.926397 0.348797 O\n0.426397 0.866018 0.848797 O\n0.426397 0.133982 0.151203 O\n0.633982 0.073603 0.348797 O\n0.633982 0.926397 0.651203 O\n0.651203 0.366018 0.073603 O\n0.651203 0.633982 0.926397 O\n0.926397 0.348797 0.366018 O\n0.926397 0.651203 0.633982 O\n",
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{
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"structure_string": "Li1 V1 Cr1 P2 H2 O10\n1.0\n5.205968 0.000000 0.000000\n-0.757669 5.260343 0.000000\n-1.962541 -2.847476 6.502105\nLi V Cr P H O\n1 1 1 2 2 10\ndirect\n0.776716 0.410925 0.151123 Li\n0.998239 0.996460 0.505958 V\n0.999508 0.004603 0.998775 Cr\n0.319246 0.647758 0.228515 P\n0.673460 0.351304 0.775409 P\n0.645130 0.940484 0.346240 H\n0.351854 0.031169 0.662247 H\n0.143326 0.974401 0.717838 O\n0.279236 0.809165 0.380248 O\n0.724581 0.656938 0.650055 O\n0.628606 0.749199 0.071605 O\n0.104371 0.669881 0.128204 O\n0.873376 0.329809 0.889394 O\n0.368262 0.241588 0.930136 O\n0.287689 0.342585 0.342080 O\n0.728832 0.195215 0.619090 O\n0.845764 0.047088 0.280525 O\n",
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{
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"structure_string": "Re8 H24 Pb4 C4 N8 O40\n1.0\n7.837640 0.000000 0.000000\n0.000000 10.796280 0.000000\n0.000000 2.832604 14.145490\nRe H Pb C N O\n8 24 4 4 8 40\ndirect\n0.251687 0.983178 0.591816 Re\n0.248313 0.983178 0.091816 Re\n0.389588 0.503776 0.734953 Re\n0.110412 0.503776 0.234953 Re\n0.889588 0.496224 0.765047 Re\n0.610412 0.496224 0.265047 Re\n0.751687 0.016822 0.908184 Re\n0.748313 0.016822 0.408184 Re\n0.109068 0.836223 0.770225 H\n0.614833 0.857714 0.671631 H\n0.392953 0.802270 0.816270 H\n0.810937 0.853481 0.647766 H\n0.953333 0.739797 0.829944 H\n0.444677 0.696411 0.919828 H\n0.390932 0.836223 0.270225 H\n0.885167 0.857714 0.171631 H\n0.107047 0.802270 0.316270 H\n0.689063 0.853481 0.147766 H\n0.546667 0.739797 0.329944 H\n0.055323 0.696411 0.419828 H\n0.944677 0.303589 0.580172 H\n0.453333 0.260203 0.670056 H\n0.310937 0.146519 0.852234 H\n0.892953 0.197730 0.683730 H\n0.114833 0.142286 0.828369 H\n0.609068 0.163777 0.729775 H\n0.555323 0.303589 0.080172 H\n0.046667 0.260203 0.170056 H\n0.189063 0.146519 0.352234 H\n0.607047 0.197730 0.183730 H\n0.385167 0.142286 0.328369 H\n0.890932 0.163777 0.229775 H\n0.660347 0.642422 0.538358 Pb\n0.839653 0.642422 0.038358 Pb\n0.160347 0.357578 0.961642 Pb\n0.339653 0.357578 0.461642 Pb\n0.189166 0.709875 0.889580 C\n0.310834 0.709875 0.389580 C\n0.689166 0.290125 0.610420 C\n0.810834 0.290125 0.110420 C\n0.073954 0.774381 0.829475 N\n0.354881 0.740537 0.875204 N\n0.426046 0.774381 0.329475 N\n0.145119 0.740537 0.375204 N\n0.854881 0.259463 0.624796 N\n0.573954 0.225619 0.670525 N\n0.645119 0.259463 0.124796 N\n0.926046 0.225619 0.170525 N\n0.387418 0.945635 0.690448 O\n0.048538 0.919620 0.622459 O\n0.732488 0.850182 0.942492 O\n0.335555 0.919810 0.500140 O\n0.112582 0.945635 0.190448 O\n0.708108 0.800641 0.662180 O\n0.451462 0.919620 0.122459 O\n0.767512 0.850182 0.442492 O\n0.164445 0.919810 0.000140 O\n0.791892 0.800641 0.162180 O\n0.140837 0.622937 0.959292 O\n0.338727 0.661188 0.690829 O\n0.798786 0.592660 0.837334 O\n0.908149 0.551484 0.640713 O\n0.359163 0.622937 0.459292 O\n0.161273 0.661188 0.190829 O\n0.609440 0.502944 0.703353 O\n0.701214 0.592660 0.337334 O\n0.109440 0.497056 0.796647 O\n0.591851 0.551484 0.140713 O\n0.408149 0.448516 0.859287 O\n0.890560 0.502944 0.203353 O\n0.298786 0.407340 0.662666 O\n0.390560 0.497056 0.296647 O\n0.838727 0.338812 0.809171 O\n0.640837 0.377063 0.540708 O\n0.091851 0.448516 0.359287 O\n0.201214 0.407340 0.162666 O\n0.661273 0.338812 0.309171 O\n0.859163 0.377063 0.040708 O\n0.208108 0.199359 0.837820 O\n0.835555 0.080190 0.999860 O\n0.232488 0.149818 0.557508 O\n0.548538 0.080380 0.877541 O\n0.291892 0.199359 0.337820 O\n0.887418 0.054365 0.809552 O\n0.664445 0.080190 0.499860 O\n0.267512 0.149818 0.057508 O\n0.951462 0.080380 0.377541 O\n0.612582 0.054365 0.309552 O\n",
"nsites": 88,
"nelements": 6,
"elements": [
"Re",
"H",
"Pb",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pb-Re",
"density": 4.359906705254607,
"density_atomic": 0.07351995375989466,
"volume": 1196.9539628302139,
"volume_molar": 8.19116505386745,
"formula_full": "Re8 H24 Pb4 C4 N8 O40",
"formula_reduced": "Re2H6PbC(NO5)2",
"formula_anonymous": "ABC2D2E6F10",
"energy": -623.85647398,
"energy_per_atom": -7.089278113409091,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -593.48847398,
"band_gap": 2.1246,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.72e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.078000Z",
"spacegroup": 14
},
{
"id": "mp-1104248",
"created_at": "2022-09-04T14:48:02.040351Z",
"structure_string": "Cd1 H6 C2 I2 N2 O2\n1.0\n4.257829 0.059095 -0.389475\n-0.701744 7.114698 -3.363406\n0.026086 0.001709 8.444880\nCd H C I N O\n1 6 2 2 2 2\ndirect\n0.500000 0.500000 0.500000 Cd\n0.631038 0.367992 0.031044 H\n0.368962 0.632008 0.968956 H\n0.778566 0.151594 0.904722 H\n0.221434 0.848406 0.095278 H\n0.704381 0.185928 0.645757 H\n0.295619 0.814072 0.354243 H\n0.638021 0.298712 0.767312 C\n0.361979 0.701288 0.232688 C\n0.953674 0.214386 0.331111 I\n0.046326 0.785614 0.668889 I\n0.688186 0.271438 0.911603 N\n0.311814 0.728562 0.088397 N\n0.525238 0.442885 0.764410 O\n0.474762 0.557115 0.235590 O\n",
"nsites": 15,
"nelements": 6,
"elements": [
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"H",
"C",
"I",
"N",
"O"
],
"chemical_system": "C-Cd-H-I-N-O",
"density": 2.956734938955719,
"density_atomic": 0.05853329372900594,
"volume": 256.2644102935012,
"volume_molar": 10.288402337105715,
"formula_full": "Cd1 H6 C2 I2 N2 O2",
"formula_reduced": "CdH6C2I2(NO)2",
"formula_anonymous": "AB2C2D2E2F6",
"energy": -80.46232456,
"energy_per_atom": -5.364154970666666,
"energy_above_hull": null,
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"energy_uncorrected": -77.60832456,
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"updated_at": "2021-11-28T01:38:22.033000Z",
"spacegroup": 2
},
{
"id": "mp-1201788",
"created_at": "2022-09-04T14:47:59.951198Z",
"structure_string": "Na2 U2 Co1 H8 C12 O28\n1.0\n6.502846 0.029274 0.573983\n2.814104 7.134360 1.962943\n0.069263 -0.041576 13.005328\nNa U Co H C O\n2 2 1 8 12 28\ndirect\n0.747185 0.838437 0.791064 Na\n0.252815 0.161563 0.208936 Na\n0.763223 0.337473 0.803450 U\n0.236777 0.662527 0.196550 U\n0.500000 0.000000 0.500000 Co\n0.916100 0.852219 0.575546 H\n0.083900 0.147781 0.424454 H\n0.806242 0.060583 0.593692 H\n0.193758 0.939416 0.406308 H\n0.751033 0.978471 0.319080 H\n0.248967 0.021529 0.680920 H\n0.647873 0.193324 0.325582 H\n0.352127 0.806676 0.674418 H\n0.309217 0.249935 0.773947 C\n0.690783 0.750065 0.226053 C\n0.215252 0.455085 0.780759 C\n0.784748 0.544915 0.219241 C\n0.803389 0.386971 0.543579 C\n0.196611 0.613029 0.456421 C\n0.696630 0.590288 0.560613 C\n0.303370 0.409712 0.439387 C\n0.524367 0.589824 0.978807 C\n0.475633 0.410176 0.021194 C\n0.973518 0.932151 0.975157 C\n0.026482 0.067849 0.024843 C\n0.169384 0.176789 0.766670 O\n0.830616 0.823211 0.233330 O\n0.007288 0.528426 0.789871 O\n0.992712 0.471574 0.210129 O\n0.353492 0.533705 0.776051 O\n0.646508 0.466295 0.223949 O\n0.517485 0.169160 0.774724 O\n0.482515 0.830840 0.225276 O\n0.821976 0.261641 0.631969 O\n0.178024 0.738359 0.368031 O\n0.680703 0.598703 0.658244 O\n0.319297 0.401297 0.341756 O\n0.633141 0.728684 0.482907 O\n0.366859 0.271316 0.517093 O\n0.861084 0.355491 0.454805 O\n0.138916 0.644509 0.545195 O\n0.631152 0.599624 0.892058 O\n0.368848 0.400376 0.107942 O\n0.456525 0.713004 0.032551 O\n0.543475 0.286996 0.967449 O\n0.889115 0.999321 0.882363 O\n0.110885 0.000679 0.117637 O\n0.015924 0.767271 0.029070 O\n0.984076 0.232729 0.970930 O\n0.778082 0.944518 0.598141 O\n0.221918 0.055482 0.401859 O\n0.692595 0.064241 0.368058 O\n0.307405 0.935759 0.631942 O\n",
"nsites": 53,
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"elements": [
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"Co",
"H",
"C",
"O"
],
"chemical_system": "C-Co-H-Na-O-U",
"density": 3.2554575055352677,
"density_atomic": 0.08797015139237878,
"volume": 602.4770807043491,
"volume_molar": 6.8456637446706985,
"formula_full": "Na2 U2 Co1 H8 C12 O28",
"formula_reduced": "Na2U2CoH8(C3O7)4",
"formula_anonymous": "AB2C2D8E12F28",
"energy": -401.16709242,
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"updated_at": "2021-11-28T01:38:29.615000Z",
"spacegroup": 2
}
]
}