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{
"id": "mp-1100804",
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"structure_string": "Zr4 Cr4 F6\n1.0\n5.063966 3.978226 0.000000\n-5.063966 3.978226 0.000000\n0.000000 0.319372 6.003296\nZr Cr F\n4 4 6\ndirect\n0.137723 0.137723 0.186167 Zr\n0.202929 0.674310 0.349523 Zr\n0.674310 0.202929 0.349523 Zr\n0.770412 0.770412 0.234549 Zr\n0.963984 0.501735 0.906448 Cr\n0.953266 0.953266 0.666829 Cr\n0.593467 0.593467 0.661631 Cr\n0.501735 0.963984 0.906448 Cr\n0.354291 0.354291 0.378343 F\n0.593765 0.224925 0.697643 F\n0.224925 0.593765 0.697643 F\n0.673256 0.421201 0.064139 F\n0.421201 0.673256 0.064139 F\n0.178737 0.178737 0.836973 F\n",
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{
"id": "mp-556622",
"created_at": "2022-09-04T14:40:00.460053Z",
"structure_string": "Tl16 Os8 C8 Br16 O8 F24\n1.0\n12.031761 0.000000 0.000000\n0.000000 11.524739 0.000000\n0.000000 11.110902 14.085431\nTl Os C Br O F\n16 8 8 16 8 24\ndirect\n0.937915 0.500853 0.369999 Tl\n0.062085 0.499147 0.630001 Tl\n0.835997 0.488164 0.063234 Tl\n0.437915 0.499147 0.130001 Tl\n0.443344 0.986697 0.650253 Tl\n0.664003 0.488164 0.563234 Tl\n0.335997 0.511836 0.436766 Tl\n0.943344 0.013303 0.849747 Tl\n0.156183 0.212605 0.265748 Tl\n0.343817 0.212605 0.765748 Tl\n0.562085 0.500853 0.869999 Tl\n0.843817 0.787395 0.734252 Tl\n0.164003 0.511836 0.936766 Tl\n0.656183 0.787395 0.234252 Tl\n0.556656 0.013303 0.349747 Tl\n0.056656 0.986697 0.150253 Tl\n0.106026 0.180582 0.611871 Os\n0.099010 0.640335 0.095523 Os\n0.900990 0.359665 0.904477 Os\n0.400990 0.640335 0.595523 Os\n0.393974 0.180582 0.111871 Os\n0.606026 0.819418 0.888129 Os\n0.893974 0.819418 0.388129 Os\n0.599010 0.359665 0.404477 Os\n0.673587 0.184651 0.476265 C\n0.400553 0.152075 0.022929 C\n0.173587 0.815349 0.023735 C\n0.326413 0.815349 0.523735 C\n0.826413 0.184651 0.976265 C\n0.099447 0.152075 0.522929 C\n0.599447 0.847925 0.977071 C\n0.900553 0.847925 0.477071 C\n0.387254 0.911891 0.245950 Br\n0.932834 0.759425 0.103618 Br\n0.315406 0.575197 0.742707 Br\n0.887254 0.088109 0.254050 Br\n0.567166 0.759425 0.603618 Br\n0.100064 0.812227 0.380316 Br\n0.112746 0.911891 0.745950 Br\n0.612746 0.088109 0.754050 Br\n0.684594 0.424803 0.257293 Br\n0.600064 0.187773 0.119684 Br\n0.432834 0.240575 0.396382 Br\n0.899936 0.187773 0.619684 Br\n0.399936 0.812227 0.880316 Br\n0.184594 0.575197 0.242707 Br\n0.815406 0.424803 0.757293 Br\n0.067166 0.240575 0.896382 Br\n0.092091 0.135584 0.464555 O\n0.280215 0.930224 0.478761 O\n0.407909 0.135584 0.964555 O\n0.219785 0.930224 0.978761 O\n0.907909 0.864416 0.535445 O\n0.780215 0.069776 0.021239 O\n0.592091 0.864416 0.035445 O\n0.719785 0.069776 0.521239 O\n0.389320 0.217875 0.213503 F\n0.513207 0.561290 0.322901 F\n0.892518 0.596866 0.481419 F\n0.226670 0.195854 0.114103 F\n0.107482 0.403134 0.518581 F\n0.773330 0.804146 0.885897 F\n0.971823 0.341941 0.013548 F\n0.213956 0.514980 0.092780 F\n0.286044 0.514980 0.592780 F\n0.471823 0.658059 0.486452 F\n0.110680 0.217875 0.713503 F\n0.028177 0.658059 0.986452 F\n0.528177 0.341941 0.513548 F\n0.607482 0.596866 0.981419 F\n0.486793 0.438710 0.677099 F\n0.713956 0.485020 0.407220 F\n0.013207 0.438710 0.177099 F\n0.786044 0.485020 0.907220 F\n0.273330 0.195854 0.614103 F\n0.986793 0.561290 0.822901 F\n0.726670 0.804146 0.385897 F\n0.889320 0.782125 0.286497 F\n0.610680 0.782125 0.786497 F\n0.392518 0.403134 0.018581 F\n",
"nsites": 80,
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"elements": [
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"volume_molar": 14.702505518859848,
"formula_full": "Tl16 Os8 C8 Br16 O8 F24",
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"spacegroup": 14
},
{
"id": "mp-24566",
"created_at": "2022-09-04T14:40:00.468066Z",
"structure_string": "Mg2 H16 I4 O20\n1.0\n6.701578 0.000000 0.000000\n0.000000 8.435355 0.000000\n0.000000 1.496091 8.406057\nMg H I O\n2 16 4 20\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.226922 0.771607 0.944112 H\n0.726922 0.228393 0.555888 H\n0.773078 0.228393 0.055888 H\n0.273078 0.771607 0.444112 H\n0.117905 0.763595 0.777787 H\n0.617905 0.236405 0.722213 H\n0.998805 0.651286 0.243577 H\n0.498805 0.348714 0.256423 H\n0.001195 0.348714 0.756423 H\n0.501195 0.651286 0.743577 H\n0.118123 0.489729 0.313702 H\n0.618123 0.510271 0.186298 H\n0.881877 0.510271 0.686298 H\n0.381877 0.489729 0.813702 H\n0.882095 0.236405 0.222213 H\n0.382095 0.763595 0.277787 H\n0.322582 0.163371 0.031923 I\n0.822582 0.836629 0.468077 I\n0.677418 0.836629 0.968077 I\n0.177418 0.163371 0.531923 I\n0.722528 0.618770 0.020916 O\n0.777472 0.618770 0.520916 O\n0.393450 0.731879 0.394581 O\n0.893450 0.268121 0.105419 O\n0.606550 0.268121 0.605419 O\n0.106550 0.731879 0.894581 O\n0.427658 0.559397 0.713914 O\n0.927658 0.440603 0.786086 O\n0.572342 0.440603 0.286086 O\n0.072342 0.559397 0.213914 O\n0.386149 0.154228 0.241350 O\n0.886149 0.845772 0.258650 O\n0.613851 0.845772 0.758650 O\n0.113851 0.154228 0.741350 O\n0.425680 0.837727 0.056191 O\n0.925680 0.162273 0.443809 O\n0.574320 0.162273 0.943809 O\n0.074320 0.837727 0.556191 O\n0.277472 0.381230 0.979084 O\n0.222528 0.381230 0.479084 O\n",
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"formula_full": "Mg2 H16 I4 O20",
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"updated_at": "2021-11-28T01:34:46.264000Z",
"spacegroup": 14
},
{
"id": "mp-1029233",
"created_at": "2022-09-04T14:40:00.479100Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n1.697132 -2.939518 0.000000\n1.697132 2.939518 0.000000\n0.000000 0.000000 38.753480\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.000000 0.000000 0.706176 Te\n0.333333 0.666667 0.045638 Te\n0.333333 0.666667 0.142234 Te\n0.000000 0.000000 0.608895 Te\n0.000000 0.000000 0.093905 Mo\n0.000000 0.000000 0.469642 W\n0.333333 0.666667 0.281790 W\n0.333333 0.666667 0.657568 W\n0.333333 0.666667 0.426968 Se\n0.333333 0.666667 0.512332 Se\n0.000000 0.000000 0.320668 S\n0.000000 0.000000 0.242933 S\n",
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"density": 5.926078634908936,
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"formula_full": "Te4 Mo1 W3 Se2 S2",
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{
"id": "mp-757076",
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"structure_string": "Sn4 P8 O28\n1.0\n5.174903 0.000000 0.000000\n0.000000 8.749758 0.000000\n0.000000 5.951492 12.406281\nSn P O\n4 8 28\ndirect\n0.745718 0.764700 0.974024 Sn\n0.754282 0.764700 0.474024 Sn\n0.245718 0.235300 0.525976 Sn\n0.254282 0.235300 0.025976 Sn\n0.748609 0.191262 0.882490 P\n0.242430 0.670125 0.860511 P\n0.248609 0.808738 0.617510 P\n0.742430 0.329875 0.639489 P\n0.257570 0.670125 0.360511 P\n0.751391 0.191262 0.382490 P\n0.757570 0.329875 0.139489 P\n0.251391 0.808738 0.117510 P\n0.918489 0.271841 0.938099 O\n0.462836 0.191742 0.912012 O\n0.312352 0.488971 0.934806 O\n0.958300 0.718602 0.862859 O\n0.840158 0.017646 0.895202 O\n0.429232 0.794924 0.875772 O\n0.782945 0.318954 0.757810 O\n0.282945 0.681046 0.742190 O\n0.929232 0.205076 0.624228 O\n0.812352 0.511029 0.565194 O\n0.962836 0.808258 0.587988 O\n0.340158 0.982354 0.604798 O\n0.418489 0.728159 0.561901 O\n0.458300 0.281398 0.637141 O\n0.541700 0.718602 0.362859 O\n0.581511 0.271841 0.438099 O\n0.659842 0.017646 0.395202 O\n0.037164 0.191742 0.412012 O\n0.187648 0.488971 0.434806 O\n0.070768 0.794924 0.375772 O\n0.717055 0.318954 0.257810 O\n0.217055 0.681046 0.242190 O\n0.570768 0.205076 0.124228 O\n0.159842 0.982354 0.104798 O\n0.041700 0.281398 0.137141 O\n0.687648 0.511029 0.065194 O\n0.537164 0.808258 0.087988 O\n0.081511 0.728159 0.061901 O\n",
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{
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{
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{
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"structure_string": "Sc1 Cu2 Hg1\n1.0\n-4.807090 5.283748 7.020983\n4.807090 -5.283748 7.020983\n4.807090 5.283748 -7.020983\nSc Cu Hg\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.243024 0.000000 0.243024 Cu\n0.756976 0.000000 0.756976 Cu\n0.500000 0.000000 0.500000 Hg\n",
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{
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{
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{
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"structure_string": "Li4 Ca8 Nb12 O40\n1.0\n5.542472 0.000000 0.000000\n0.000000 5.542675 0.000000\n0.000000 0.235531 27.398082\nLi Ca Nb O\n4 8 12 40\ndirect\n0.759012 0.747962 0.741226 Li\n0.740988 0.747962 0.241226 Li\n0.259012 0.252038 0.758774 Li\n0.240988 0.252038 0.258774 Li\n0.990118 0.990267 0.583749 Ca\n0.509882 0.990267 0.083749 Ca\n0.516554 0.516694 0.580047 Ca\n0.016554 0.483306 0.919953 Ca\n0.983446 0.516694 0.080047 Ca\n0.483446 0.483306 0.419953 Ca\n0.490118 0.009733 0.916251 Ca\n0.009882 0.009733 0.416251 Ca\n0.998296 0.994065 0.843399 Nb\n0.500000 0.000000 0.500000 Nb\n0.501704 0.994065 0.343399 Nb\n0.000000 0.000000 0.000000 Nb\n0.510560 0.506396 0.843440 Nb\n0.989440 0.506396 0.343440 Nb\n0.000000 0.500000 0.500000 Nb\n0.010560 0.493604 0.656560 Nb\n0.500000 0.500000 0.000000 Nb\n0.489440 0.493604 0.156560 Nb\n0.498296 0.005935 0.656601 Nb\n0.001704 0.005935 0.156601 Nb\n0.965592 0.962248 0.778679 O\n0.534408 0.962248 0.278679 O\n0.566232 0.949238 0.569874 O\n0.933768 0.949238 0.069874 O\n0.689573 0.812644 0.982892 O\n0.810427 0.812644 0.482892 O\n0.255285 0.754188 0.637862 O\n0.255482 0.749545 0.862093 O\n0.755441 0.753078 0.658378 O\n0.756186 0.747805 0.869240 O\n0.244715 0.754188 0.137862 O\n0.244518 0.749545 0.362093 O\n0.744559 0.753078 0.158378 O\n0.743814 0.747805 0.369240 O\n0.182511 0.684234 0.999855 O\n0.317489 0.684234 0.499855 O\n0.949646 0.566303 0.569840 O\n0.550354 0.566303 0.069840 O\n0.542957 0.540446 0.778632 O\n0.957043 0.540446 0.278632 O\n0.042957 0.459554 0.721368 O\n0.457043 0.459554 0.221368 O\n0.449646 0.433697 0.930160 O\n0.050354 0.433697 0.430160 O\n0.682511 0.315766 0.500145 O\n0.817489 0.315766 0.000145 O\n0.256186 0.252195 0.630760 O\n0.255441 0.246922 0.841622 O\n0.755482 0.250455 0.637907 O\n0.755285 0.245812 0.862138 O\n0.243814 0.252195 0.130760 O\n0.244559 0.246922 0.341622 O\n0.744518 0.250455 0.137907 O\n0.744715 0.245812 0.362138 O\n0.189573 0.187356 0.517108 O\n0.310427 0.187356 0.017108 O\n0.066232 0.050762 0.930126 O\n0.433768 0.050762 0.430126 O\n0.465592 0.037752 0.721321 O\n0.034408 0.037752 0.221321 O\n",
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}