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{
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"formula_full": "Ni4 H20 C4 N4 Cl8 O8",
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{
"id": "mp-1202313",
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"structure_string": "Ni2 H28 C4 N20 Cl4 O12\n1.0\n7.964117 0.000000 0.000000\n0.000000 13.226725 0.000000\n-3.917671 0.000000 7.087068\nNi H C N Cl O\n2 28 4 20 4 12\ndirect\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.281447 0.868058 0.653233 H\n0.281447 0.631942 0.153233 H\n0.718553 0.131942 0.346767 H\n0.718553 0.368058 0.846767 H\n0.259550 0.056210 0.096903 H\n0.259550 0.443790 0.596903 H\n0.740450 0.943790 0.903097 H\n0.740450 0.556210 0.403097 H\n0.102583 0.816431 0.464840 H\n0.102583 0.683569 0.964840 H\n0.897417 0.183569 0.535160 H\n0.897417 0.316431 0.035160 H\n0.360935 0.845937 0.400129 H\n0.360935 0.654063 0.900129 H\n0.639065 0.154063 0.599871 H\n0.639065 0.345937 0.099871 H\n0.399564 0.212167 0.646670 H\n0.399564 0.287833 0.146670 H\n0.600436 0.787833 0.353330 H\n0.600436 0.712167 0.853330 H\n0.418290 0.953014 0.201626 H\n0.418290 0.546986 0.701626 H\n0.581710 0.046986 0.798374 H\n0.581710 0.453014 0.298374 H\n0.419749 0.289842 0.508963 H\n0.419749 0.210158 0.008963 H\n0.580251 0.710158 0.491037 H\n0.580251 0.789842 0.991037 H\n0.221619 0.982335 0.293365 C\n0.221619 0.517665 0.793365 C\n0.778381 0.017665 0.706635 C\n0.778381 0.482335 0.206635 C\n0.180609 0.882046 0.516020 N\n0.180609 0.617954 0.016020 N\n0.819391 0.117954 0.483980 N\n0.819391 0.382046 0.983980 N\n0.275325 0.902570 0.410803 N\n0.275325 0.597430 0.910803 N\n0.724675 0.097430 0.589197 N\n0.724675 0.402570 0.089197 N\n0.303307 0.995504 0.185420 N\n0.303307 0.504496 0.685420 N\n0.696693 0.004496 0.814580 N\n0.696693 0.495504 0.314580 N\n0.086155 0.043306 0.300381 N\n0.086155 0.456694 0.800381 N\n0.913845 0.956694 0.699619 N\n0.913845 0.543306 0.199619 N\n0.024488 0.127242 0.191762 N\n0.024488 0.372758 0.691762 N\n0.975512 0.872758 0.808238 N\n0.975512 0.627242 0.308238 N\n0.713653 0.904909 0.242661 Cl\n0.713653 0.595091 0.742661 Cl\n0.286347 0.095091 0.757339 Cl\n0.286347 0.404909 0.257339 Cl\n0.907330 0.180677 0.213580 O\n0.907330 0.319323 0.713580 O\n0.092670 0.819323 0.786420 O\n0.092670 0.680677 0.286420 O\n0.079202 0.150340 0.074550 O\n0.079202 0.349660 0.574550 O\n0.920798 0.849660 0.925450 O\n0.920798 0.650340 0.425450 O\n0.494155 0.247985 0.621504 O\n0.494155 0.252015 0.121504 O\n0.505845 0.752015 0.378496 O\n0.505845 0.747985 0.878496 O\n",
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"formula_full": "Ni2 H28 C4 N20 Cl4 O12",
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},
{
"id": "mp-1180427",
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"structure_string": "Ni1 H44 C12 N8 Cl2 O10\n1.0\n9.109681 -0.408111 -1.553460\n-1.983001 7.313032 -4.826650\n-0.797039 0.612143 11.152082\nNi H C N Cl O\n1 44 12 8 2 10\ndirect\n0.500000 0.500000 0.500000 Ni\n0.653958 0.270314 0.389725 H\n0.346042 0.729686 0.610275 H\n0.672107 0.455402 0.721206 H\n0.327893 0.544598 0.278794 H\n0.410959 0.382190 0.739269 H\n0.589041 0.617810 0.260731 H\n0.366794 0.586814 0.663735 H\n0.633206 0.413186 0.336265 H\n0.401858 0.195947 0.033097 H\n0.598142 0.804053 0.966903 H\n0.170198 0.034001 0.316804 H\n0.829802 0.965999 0.683196 H\n0.807549 0.408392 0.873113 H\n0.192451 0.591608 0.126887 H\n0.923843 0.525481 0.844470 H\n0.076157 0.474519 0.155530 H\n0.903442 0.950600 0.210181 H\n0.096558 0.049400 0.789819 H\n0.242294 0.933676 0.204247 H\n0.757706 0.066324 0.795753 H\n0.506538 0.096060 0.691889 H\n0.493462 0.903940 0.308111 H\n0.329659 0.008491 0.538225 H\n0.670341 0.991509 0.461775 H\n0.103614 0.799225 0.504623 H\n0.896386 0.200775 0.495377 H\n0.094458 0.762429 0.646621 H\n0.905542 0.237571 0.353379 H\n0.516547 0.008891 0.859789 H\n0.483453 0.991109 0.140211 H\n0.341680 0.880819 0.856111 H\n0.658320 0.119181 0.143889 H\n0.122033 0.277683 0.746394 H\n0.877967 0.722317 0.253606 H\n0.119958 0.128418 0.567550 H\n0.880042 0.871582 0.432450 H\n0.166035 0.983443 0.020395 H\n0.833965 0.016557 0.979605 H\n0.115146 0.194033 0.092060 H\n0.884854 0.805967 0.907940 H\n0.528269 0.333378 0.927109 H\n0.471731 0.666622 0.072891 H\n0.356563 0.392645 0.953889 H\n0.643437 0.607355 0.046111 H\n0.377588 0.057714 0.654918 C\n0.622412 0.942286 0.345082 C\n0.140120 0.862641 0.623547 C\n0.859880 0.137359 0.376453 C\n0.388495 0.984483 0.836382 C\n0.611505 0.015517 0.163618 C\n0.155353 0.161688 0.680776 C\n0.844647 0.838312 0.319224 C\n0.075932 0.048171 0.030458 C\n0.924068 0.951829 0.969542 C\n0.399154 0.282654 0.894478 C\n0.600846 0.717346 0.105522 C\n0.315955 0.916089 0.679351 N\n0.684045 0.083911 0.320649 N\n0.330562 0.214730 0.737615 N\n0.669438 0.785270 0.262385 N\n0.075211 0.008376 0.682870 N\n0.924789 0.991624 0.317130 N\n0.351713 0.144203 0.924063 N\n0.648287 0.855797 0.075937 N\n0.180055 0.656492 0.968166 Cl\n0.819945 0.343508 0.031834 Cl\n0.559841 0.441481 0.655168 O\n0.440159 0.558519 0.344832 O\n0.347570 0.599234 0.578034 O\n0.652430 0.400766 0.421966 O\n0.523411 0.494891 0.243524 O\n0.476589 0.505109 0.756476 O\n0.813907 0.444309 0.801935 O\n0.186093 0.555691 0.198065 O\n0.272027 0.035269 0.304822 O\n0.727973 0.964731 0.695178 O\n",
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{
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{
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{
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{
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"structure_string": "Na8 Zr3 Si16 Sn1 H16 O52\n1.0\n7.624821 0.000000 0.000000\n-0.008196 8.924647 0.000000\n-0.439316 -0.101894 16.972777\nNa Zr Si Sn H O\n8 3 16 1 16 52\ndirect\n0.394346 0.812061 0.604591 Na\n0.892733 0.811161 0.104300 Na\n0.604640 0.311951 0.895890 Na\n0.105146 0.311657 0.395489 Na\n0.107267 0.188839 0.895700 Na\n0.605654 0.187939 0.395409 Na\n0.894854 0.688343 0.604511 Na\n0.395360 0.688049 0.104110 Na\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.885172 0.342190 0.584533 Si\n0.386681 0.338918 0.082772 Si\n0.118358 0.844202 0.917346 Si\n0.613420 0.842576 0.415799 Si\n0.613319 0.661082 0.917228 Si\n0.114828 0.657810 0.415467 Si\n0.386580 0.157424 0.584201 Si\n0.881642 0.155798 0.082654 Si\n0.748105 0.059067 0.660850 Si\n0.247609 0.057210 0.157063 Si\n0.252196 0.560088 0.841017 Si\n0.751881 0.558741 0.340426 Si\n0.752391 0.942790 0.842937 Si\n0.251895 0.940933 0.339150 Si\n0.248119 0.441259 0.659574 Si\n0.747804 0.439912 0.158983 Si\n0.500000 0.000000 0.000000 Sn\n0.077851 0.899404 0.674859 H\n0.578523 0.898902 0.174254 H\n0.922476 0.399460 0.825570 H\n0.422242 0.399359 0.325446 H\n0.421477 0.101098 0.825746 H\n0.922149 0.100596 0.325141 H\n0.577758 0.600641 0.674554 H\n0.077524 0.600540 0.174430 H\n0.163092 0.802261 0.744350 H\n0.662820 0.802575 0.244461 H\n0.836599 0.302003 0.755795 H\n0.336716 0.301772 0.255545 H\n0.337180 0.197425 0.755539 H\n0.836908 0.197739 0.255650 H\n0.663284 0.698228 0.744455 H\n0.163401 0.697997 0.244205 H\n0.879799 0.957688 0.609695 O\n0.381448 0.955177 0.106926 O\n0.120041 0.458141 0.891000 O\n0.620539 0.457273 0.391122 O\n0.618552 0.044823 0.893074 O\n0.120201 0.042312 0.390305 O\n0.379461 0.542727 0.608878 O\n0.879959 0.541859 0.109000 O\n0.741318 0.465987 0.558052 O\n0.242506 0.462571 0.056283 O\n0.260730 0.971631 0.942429 O\n0.757852 0.966658 0.442419 O\n0.757494 0.537429 0.943717 O\n0.258682 0.534013 0.441948 O\n0.242148 0.033342 0.557581 O\n0.739270 0.028369 0.057571 O\n0.812345 0.236843 0.658431 O\n0.313318 0.234278 0.156563 O\n0.189013 0.738015 0.842695 O\n0.687257 0.736144 0.342089 O\n0.686682 0.765722 0.843437 O\n0.187655 0.763157 0.341569 O\n0.312743 0.263856 0.657911 O\n0.810987 0.261985 0.157305 O\n0.156510 0.814966 0.686643 O\n0.656642 0.814469 0.186745 O\n0.843148 0.315224 0.813587 O\n0.343292 0.314856 0.313259 O\n0.343358 0.185531 0.813255 O\n0.843490 0.185034 0.313357 O\n0.656708 0.685144 0.686741 O\n0.156852 0.684776 0.186413 O\n0.045523 0.446008 0.624673 O\n0.545753 0.443681 0.123449 O\n0.955900 0.946673 0.877570 O\n0.454028 0.945798 0.374942 O\n0.454247 0.556319 0.876551 O\n0.954477 0.553992 0.375327 O\n0.545972 0.054202 0.625058 O\n0.044100 0.053327 0.122430 O\n0.947594 0.232826 0.513635 O\n0.448761 0.230835 0.011014 O\n0.056359 0.733602 0.987248 O\n0.551935 0.733507 0.486412 O\n0.551239 0.769165 0.988986 O\n0.052406 0.767174 0.486365 O\n0.448065 0.266493 0.513588 O\n0.943641 0.266398 0.012752 O\n0.250484 0.500619 0.750296 O\n0.749516 0.499381 0.249704 O\n0.748794 0.002565 0.752130 O\n0.251206 0.997435 0.247870 O\n",
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{
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0.154109 O\n0.648080 0.778924 0.646283 O\n0.783125 0.907157 0.193975 O\n0.715210 0.847701 0.428918 O\n0.880486 0.513628 0.446755 O\n0.955935 0.619689 0.234020 O\n0.637878 0.016836 0.572942 O\n0.759478 0.050984 0.278422 O\n0.088207 0.367352 0.312454 O\n0.745724 0.081072 0.358457 O\n0.026457 0.646044 0.387375 O\n0.674186 0.371461 0.439701 O\n0.988550 0.716161 0.470455 O\n0.096424 0.752769 0.179762 O\n0.796657 0.135901 0.514142 O\n0.877402 0.224378 0.305422 O\n0.880381 0.771692 0.772608 O\n0.028508 0.906022 0.315080 O\n0.988839 0.837499 0.558152 O\n0.101934 0.990777 0.103615 O\n0.848504 0.115173 0.596625 O\n0.238968 0.539155 0.311005 O\n0.745699 0.463843 0.683234 O\n0.143651 0.902926 0.402517 O\n0.892835 0.017948 0.897467 O\n0.036345 0.155116 0.444732 O\n0.965529 0.097492 0.679534 O\n0.110784 0.226130 0.230865 O\n0.129984 0.763192 0.696840 O\n0.218274 0.858467 0.480834 O\n0.888955 0.263812 0.823359 O\n0.010731 0.300045 0.529319 O\n0.336957 0.616997 0.561414 O\n0.986389 0.343056 0.609137 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O\n0.854171 0.489616 0.927445 O\n0.841447 0.738977 0.854801 O\n0.862388 0.971113 0.983633 O\n",
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"elements": [
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],
"chemical_system": "Na-O-P-Sc-Si-Zr",
"density": 3.020061823655148,
"density_atomic": 0.07234201304664298,
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"volume_molar": 8.324541309235045,
"formula_full": "Na25 Zr11 Sc5 Si12 P12 O96",
"formula_reduced": "Na25Zr11Sc5Si12(PO8)12",
"formula_anonymous": "A5B11C12D12E25F96",
"energy": -1262.41903355,
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"updated_at": "2021-11-28T01:36:10.662000Z",
"spacegroup": 1
},
{
"id": "mp-693746",
"created_at": "2022-09-04T14:41:18.597846Z",
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"elements": [
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],
"chemical_system": "Na-O-P-Sc-Si-Zr",
"density": 2.9819036024162213,
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"volume": 1640.72832840347,
"volume_molar": 8.303106674424539,
"formula_full": "Na17 Zr7 Sc5 Si6 P12 O72",
"formula_reduced": "Na17Zr7Sc5Si6(PO6)12",
"formula_anonymous": "A5B6C7D12E17F72",
"energy": -936.77225388,
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"updated_at": "2021-11-28T01:35:15.021000Z",
"spacegroup": 1
}
]
}