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{
"id": "mp-1203739",
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"structure_string": "K6 Na2 Al24 Si24 H16 O96\n1.0\n0.000010 9.039126 0.000017\n10.360545 -0.000007 -1.012852\n0.013536 -0.000008 -20.015496\nK Na Al Si H O\n6 2 24 24 16 96\ndirect\n0.095210 0.002079 0.750359 K\n0.904795 0.997930 0.249636 K\n0.604701 0.249999 0.749999 K\n0.095217 0.497930 0.749633 K\n0.904787 0.502071 0.250361 K\n0.395312 0.750001 0.250001 K\n0.432912 0.250010 0.250000 Na\n0.567087 0.750011 0.750009 Na\n0.584269 0.373718 0.000587 Al\n0.584260 0.126278 0.499407 Al\n0.416040 0.126902 0.999272 Al\n0.416038 0.373096 0.500718 Al\n0.261259 0.234057 0.862589 Al\n0.085999 0.124346 0.999219 Al\n0.261253 0.265941 0.637401 Al\n0.085991 0.375651 0.500778 Al\n0.739153 0.267707 0.137929 Al\n0.914062 0.376162 0.001422 Al\n0.739147 0.232286 0.362068 Al\n0.914054 0.123837 0.498578 Al\n0.583972 0.873094 0.000717 Al\n0.583965 0.626904 0.499272 Al\n0.415754 0.626273 0.999405 Al\n0.415739 0.873720 0.500586 Al\n0.260855 0.732284 0.862067 Al\n0.085956 0.623832 0.998577 Al\n0.260854 0.767708 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O\n0.914710 0.792706 0.171997 O\n0.434122 0.772084 0.050372 O\n0.749817 0.808155 0.050115 O\n0.060043 0.769592 0.054411 O\n0.133718 0.873502 0.331136 O\n0.193102 0.624050 0.340536 O\n0.914702 0.707293 0.327995 O\n0.434106 0.727907 0.449618 O\n0.749807 0.691844 0.449876 O\n0.060025 0.730406 0.445584 O\n",
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"elements": [
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],
"chemical_system": "Al-H-K-Na-O-Si",
"density": 2.7944620001392497,
"density_atomic": 0.08963189881274422,
"volume": 1874.332712185197,
"volume_molar": 6.718747276102277,
"formula_full": "K6 Na2 Al24 Si24 H16 O96",
"formula_reduced": "K3NaAl12Si12(HO6)8",
"formula_anonymous": "AB3C8D12E12F48",
"energy": -1262.46011762,
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"band_gap": 4.8271,
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"total_magnetization": 0.000483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.452000Z",
"spacegroup": 13
},
{
"id": "mp-707368",
"created_at": "2022-09-04T14:42:45.540868Z",
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"density": 1.95380284743289,
"density_atomic": 0.09110226054697904,
"volume": 1844.0815737318267,
"volume_molar": 6.610308815437726,
"formula_full": "K8 P16 H64 S8 N56 O16",
"formula_reduced": "KP2H8SN7O2",
"formula_anonymous": "ABC2D2E7F8",
"energy": -1014.99546475,
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"updated_at": "2021-11-28T01:36:00.534000Z",
"spacegroup": 61
},
{
"id": "mp-698518",
"created_at": "2022-09-04T14:46:30.397957Z",
"structure_string": "Hg8 Te24 H96 C32 N8\n1.0\n22.296233 0.000000 0.000000\n0.000000 10.562152 0.000000\n0.000000 3.924290 10.515071\nHg Te H C N\n8 24 96 32 8\ndirect\n0.464301 0.461988 0.745827 Hg\n0.035699 0.961988 0.245827 Hg\n0.535699 0.538012 0.254173 Hg\n0.964301 0.038012 0.754173 Hg\n0.611648 0.404055 0.600389 Hg\n0.888352 0.904055 0.100389 Hg\n0.388352 0.595945 0.399611 Hg\n0.111648 0.095945 0.899611 Hg\n0.573778 0.350451 0.850930 Te\n0.926222 0.850451 0.350930 Te\n0.426222 0.649549 0.149070 Te\n0.073778 0.149549 0.649070 Te\n0.414028 0.311955 0.580543 Te\n0.085972 0.811955 0.080543 Te\n0.585972 0.688045 0.419457 Te\n0.914028 0.188045 0.919457 Te\n0.477329 0.723192 0.528301 Te\n0.022671 0.223192 0.028301 Te\n0.522671 0.276808 0.471699 Te\n0.977329 0.776808 0.971699 Te\n0.726920 0.360783 0.512277 Te\n0.773080 0.860783 0.012277 Te\n0.273080 0.639217 0.487723 Te\n0.226920 0.139217 0.987723 Te\n0.721142 0.565643 0.274764 Te\n0.778858 0.065643 0.774764 Te\n0.278858 0.434357 0.725236 Te\n0.221142 0.934357 0.225236 Te\n0.359858 0.524823 0.866395 Te\n0.140142 0.024823 0.366395 Te\n0.640142 0.475177 0.133605 Te\n0.859858 0.975177 0.633605 Te\n0.258576 0.755906 0.763179 H\n0.241424 0.255906 0.263179 H\n0.741424 0.244094 0.236821 H\n0.758576 0.744094 0.736821 H\n0.212667 0.863452 0.635700 H\n0.287333 0.363452 0.135700 H\n0.787333 0.136548 0.364300 H\n0.712667 0.636548 0.864300 H\n0.208484 0.878316 0.790541 H\n0.291516 0.378316 0.290541 H\n0.791516 0.121684 0.209459 H\n0.708484 0.621684 0.709459 H\n0.227299 0.107739 0.709348 H\n0.272701 0.607739 0.209348 H\n0.772701 0.892261 0.290652 H\n0.727299 0.392261 0.790652 H\n0.230294 0.102363 0.551146 H\n0.269706 0.602363 0.051146 H\n0.769706 0.897637 0.448854 H\n0.730294 0.397637 0.948854 H\n0.291824 0.175546 0.610738 H\n0.208176 0.675546 0.110738 H\n0.708176 0.824454 0.389262 H\n0.791824 0.324454 0.889262 H\n0.299345 0.971378 0.869274 H\n0.200655 0.471378 0.369274 H\n0.700655 0.028622 0.130726 H\n0.799345 0.528622 0.630726 H\n0.361220 0.027957 0.760421 H\n0.138780 0.527957 0.260421 H\n0.638780 0.972043 0.239579 H\n0.861220 0.472043 0.739579 H\n0.345535 0.849275 0.830315 H\n0.154465 0.349275 0.330315 H\n0.654465 0.150725 0.169685 H\n0.845535 0.650725 0.669685 H\n0.358179 0.029313 0.558190 H\n0.141821 0.529313 0.058190 H\n0.641821 0.970687 0.441810 H\n0.858179 0.470687 0.941810 H\n0.297192 0.953112 0.499470 H\n0.202808 0.453112 0.999470 H\n0.702808 0.046888 0.500530 H\n0.797192 0.546888 0.000530 H\n0.347788 0.848173 0.617469 H\n0.152212 0.348173 0.117469 H\n0.652212 0.151827 0.382531 H\n0.847788 0.651827 0.882531 H\n0.583392 0.999284 0.950599 H\n0.916608 0.499284 0.450599 H\n0.416608 0.000716 0.049401 H\n0.083392 0.500716 0.549401 H\n0.622707 0.840958 0.984030 H\n0.877293 0.340958 0.484030 H\n0.377293 0.159042 0.015970 H\n0.122707 0.659042 0.515970 H\n0.546082 0.840309 0.034710 H\n0.953918 0.340309 0.534710 H\n0.453918 0.159691 0.965290 H\n0.046082 0.659691 0.465290 H\n0.592356 0.686301 0.878874 H\n0.907644 0.186301 0.378874 H\n0.407644 0.313699 0.121126 H\n0.092356 0.813699 0.621126 H\n0.535844 0.738072 0.755399 H\n0.964156 0.238072 0.255399 H\n0.464156 0.261928 0.244601 H\n0.035844 0.761928 0.744601 H\n0.515317 0.694229 0.920403 H\n0.984683 0.194229 0.420403 H\n0.484683 0.305771 0.079597 H\n0.015317 0.805771 0.579597 H\n0.603339 0.059504 0.716382 H\n0.896661 0.559504 0.216382 H\n0.396661 0.940496 0.283618 H\n0.103339 0.440496 0.783618 H\n0.583785 0.936453 0.646143 H\n0.916215 0.436453 0.146143 H\n0.416215 0.063547 0.353857 H\n0.083785 0.563547 0.853857 H\n0.645771 0.905737 0.756941 H\n0.854229 0.405737 0.256941 H\n0.354229 0.094263 0.243059 H\n0.145771 0.594263 0.743059 H\n0.465189 0.901873 0.872362 H\n0.034811 0.401873 0.372362 H\n0.534811 0.098127 0.127638 H\n0.965189 0.598127 0.627638 H\n0.486807 0.952592 0.706816 H\n0.013193 0.452592 0.206816 H\n0.513193 0.047408 0.293184 H\n0.986807 0.547408 0.793184 H\n0.503780 0.060479 0.795512 H\n0.996220 0.560479 0.295512 H\n0.496220 0.939521 0.204488 H\n0.003780 0.439521 0.704488 H\n0.237757 0.856265 0.721866 C\n0.262243 0.356265 0.221866 C\n0.762243 0.143735 0.278134 C\n0.737757 0.643735 0.778134 C\n0.256593 0.097755 0.635095 C\n0.243407 0.597755 0.135095 C\n0.743407 0.902245 0.364905 C\n0.756593 0.402245 0.864905 C\n0.325965 0.951200 0.795752 C\n0.174035 0.451200 0.295752 C\n0.674035 0.048800 0.204248 C\n0.825965 0.548800 0.704248 C\n0.325305 0.946668 0.581354 C\n0.174695 0.446668 0.081354 C\n0.674695 0.053332 0.418646 C\n0.825305 0.553332 0.918646 C\n0.579161 0.892237 0.961329 C\n0.920839 0.392237 0.461329 C\n0.420839 0.107763 0.038671 C\n0.079161 0.607763 0.538671 C\n0.549896 0.739692 0.848543 C\n0.950104 0.239692 0.348543 C\n0.450104 0.260308 0.151457 C\n0.049896 0.760308 0.651457 C\n0.601203 0.951157 0.731701 C\n0.898797 0.451157 0.231701 C\n0.398797 0.048843 0.268299 C\n0.101203 0.548843 0.768299 C\n0.498590 0.955571 0.800587 C\n0.001410 0.455571 0.300587 C\n0.501410 0.044429 0.199413 C\n0.998590 0.544429 0.699413 C\n0.286287 0.961730 0.684324 N\n0.213713 0.461730 0.184324 N\n0.713713 0.038270 0.315676 N\n0.786287 0.538270 0.815676 N\n0.557696 0.884689 0.836866 N\n0.942304 0.384689 0.336866 N\n0.442304 0.115311 0.163134 N\n0.057696 0.615311 0.663134 N\n",
"nsites": 168,
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"elements": [
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],
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"density": 3.5274567470429665,
"density_atomic": 0.06784426860579999,
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"formula_full": "Hg8 Te24 H96 C32 N8",
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"energy": -797.7535029900001,
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"updated_at": "2021-11-28T01:37:35.842000Z",
"spacegroup": 14
},
{
"id": "mp-1203787",
"created_at": "2022-09-04T14:41:56.926973Z",
"structure_string": "Ca24 Mn4 Be16 Si24 H4 O96\n1.0\n9.910064 0.000000 0.000000\n0.000000 13.707659 0.000000\n0.000000 0.000000 13.954856\nCa Mn Be Si H O\n24 4 16 24 4 96\ndirect\n0.496369 0.888110 0.383714 Ca\n0.996369 0.611890 0.116286 Ca\n0.503631 0.111890 0.883714 Ca\n0.003631 0.388110 0.616286 Ca\n0.503631 0.111890 0.616286 Ca\n0.003631 0.388110 0.883714 Ca\n0.496369 0.888110 0.116286 Ca\n0.996369 0.611890 0.383714 Ca\n0.009631 0.183999 0.388233 Ca\n0.509631 0.316001 0.111767 Ca\n0.990369 0.816001 0.888233 Ca\n0.490369 0.683999 0.611767 Ca\n0.990369 0.816001 0.611767 Ca\n0.490369 0.683999 0.888233 Ca\n0.009631 0.183999 0.111767 Ca\n0.509631 0.316001 0.388233 Ca\n0.999495 0.910117 0.392122 Ca\n0.499495 0.589883 0.107878 Ca\n0.000505 0.089883 0.892122 Ca\n0.500505 0.410117 0.607878 Ca\n0.000505 0.089883 0.607878 Ca\n0.500505 0.410117 0.892122 Ca\n0.999495 0.910117 0.107878 Ca\n0.499495 0.589883 0.392122 Ca\n0.499333 0.105099 0.250000 Mn\n0.999333 0.394901 0.250000 Mn\n0.500667 0.894901 0.750000 Mn\n0.000667 0.605099 0.750000 Mn\n0.737273 0.098310 0.415708 Be\n0.237273 0.401690 0.084292 Be\n0.262727 0.901690 0.915708 Be\n0.762727 0.598310 0.584292 Be\n0.262727 0.901690 0.584292 Be\n0.762727 0.598310 0.915708 Be\n0.737273 0.098310 0.084292 Be\n0.237273 0.401690 0.415708 Be\n0.762286 0.961660 0.750000 Be\n0.262286 0.538340 0.750000 Be\n0.237714 0.038340 0.250000 Be\n0.737714 0.461660 0.250000 Be\n0.767526 0.771446 0.250000 Be\n0.267526 0.728554 0.250000 Be\n0.232474 0.228554 0.750000 Be\n0.732474 0.271446 0.750000 Be\n0.728255 0.242700 0.250000 Si\n0.228255 0.257300 0.250000 Si\n0.271745 0.757300 0.750000 Si\n0.771745 0.742700 0.750000 Si\n0.782818 0.984714 0.250000 Si\n0.282818 0.515286 0.250000 Si\n0.217182 0.015286 0.750000 Si\n0.717182 0.484714 0.750000 Si\n0.714590 0.950551 0.548876 Si\n0.214590 0.549449 0.951124 Si\n0.285410 0.049449 0.048876 Si\n0.785410 0.450551 0.451124 Si\n0.285410 0.049449 0.451124 Si\n0.785410 0.450551 0.048876 Si\n0.714590 0.950551 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O\n0.148975 0.125143 0.750000 O\n0.648975 0.374857 0.750000 O\n0.868763 0.050779 0.750000 O\n0.368763 0.449221 0.750000 O\n0.131237 0.949221 0.250000 O\n0.631237 0.550779 0.250000 O\n0.617885 0.183101 0.750000 O\n0.117885 0.316899 0.750000 O\n0.382115 0.816899 0.250000 O\n0.882115 0.683101 0.250000 O\n",
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"updated_at": "2021-11-28T01:35:34.743000Z",
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},
{
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"created_at": "2022-09-04T14:48:06.472791Z",
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0.777816 B\n0.850783 0.431894 0.277816 B\n0.649217 0.068106 0.777816 B\n0.350783 0.568106 0.722184 B\n0.149217 0.931894 0.222184 B\n0.250000 0.495918 0.802385 B\n0.250000 0.004082 0.302385 B\n0.750000 0.504082 0.197615 B\n0.750000 0.995918 0.697615 B\n0.107756 0.574972 0.844428 B\n0.392244 0.925028 0.344428 B\n0.607756 0.425028 0.155572 B\n0.892244 0.074972 0.655572 B\n0.892244 0.425028 0.155572 B\n0.607756 0.074972 0.655572 B\n0.392244 0.574972 0.844428 B\n0.107756 0.925028 0.344428 B\n0.250000 0.653964 0.886407 B\n0.250000 0.846036 0.386407 B\n0.750000 0.346036 0.113593 B\n0.750000 0.153964 0.613593 B\n0.250000 0.699297 0.611443 H\n0.250000 0.800703 0.111443 H\n0.750000 0.300703 0.388557 H\n0.750000 0.199297 0.888557 H\n0.250000 0.500542 0.985828 H\n0.250000 0.999458 0.485828 H\n0.750000 0.499458 0.014172 H\n0.750000 0.000542 0.514172 H\n0.061100 0.742480 0.783645 H\n0.438900 0.757520 0.283645 H\n0.561100 0.257520 0.216355 H\n0.938900 0.242480 0.716355 H\n0.938900 0.257520 0.216355 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},
{
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},
{
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{
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},
{
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}
]
}