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{
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"elements": [
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"formula_full": "Sm4 H40 C24 S24 N12 O68 F72",
"formula_reduced": "SmH10C6S6N3O17F18",
"formula_anonymous": "AB3C6D6E10F17G18",
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"updated_at": "2021-11-28T01:35:08.341000Z",
"spacegroup": 14
},
{
"id": "mp-554187",
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"structure_string": "Sn2 H42 C14 S8 N2 O12 F4\n1.0\n7.823239 0.000000 0.000000\n-3.315463 9.705434 0.000000\n-3.054547 -2.838198 13.344106\nSn H C S N O F\n2 42 14 8 2 12 4\ndirect\n0.623123 0.253909 0.783198 Sn\n0.376877 0.746091 0.216802 Sn\n0.761357 0.648236 0.010125 H\n0.836105 0.375894 0.506957 H\n0.257074 0.228317 0.726891 H\n0.355113 0.250955 0.622404 H\n0.558000 0.453594 0.115644 H\n0.238643 0.351764 0.989875 H\n0.836803 0.810817 0.966707 H\n0.993054 0.554006 0.371744 H\n0.708868 0.353901 0.147986 H\n0.282613 0.978704 0.215668 H\n0.163197 0.189183 0.033293 H\n0.998668 0.397068 0.814707 H\n0.328967 0.876106 0.571334 H\n0.742926 0.771683 0.273109 H\n0.516056 0.696742 0.826959 H\n0.522555 0.026934 0.214563 H\n0.939918 0.648222 0.471591 H\n0.881239 0.081645 0.451280 H\n0.442000 0.546406 0.884356 H\n0.118761 0.918355 0.548720 H\n0.291132 0.646099 0.852014 H\n0.644887 0.749045 0.377596 H\n0.681980 0.977928 0.488417 H\n0.339135 0.935902 0.101490 H\n0.483944 0.303258 0.173041 H\n0.001332 0.602932 0.185293 H\n0.717387 0.021296 0.784332 H\n0.150810 0.183188 0.903054 H\n0.597185 0.600212 0.281779 H\n0.006946 0.445994 0.628256 H\n0.926155 0.450040 0.921016 H\n0.318020 0.022072 0.511583 H\n0.660865 0.064098 0.898510 H\n0.878548 0.519000 0.810681 H\n0.060082 0.351778 0.528409 H\n0.849190 0.816812 0.096946 H\n0.477445 0.973066 0.785437 H\n0.163895 0.624106 0.493043 H\n0.402815 0.399788 0.718221 H\n0.073845 0.549960 0.078984 H\n0.121452 0.481000 0.189319 H\n0.671033 0.123894 0.428666 H\n0.378758 0.286944 0.702843 C\n0.435956 0.650570 0.877772 C\n0.760541 0.083031 0.478827 C\n0.110763 0.573926 0.161032 C\n0.229286 0.241610 0.979653 C\n0.889237 0.426074 0.838968 C\n0.618306 0.053643 0.816936 C\n0.621242 0.713056 0.297157 C\n0.770714 0.758390 0.020347 C\n0.051761 0.639495 0.438406 C\n0.564044 0.349430 0.122228 C\n0.948239 0.360505 0.561594 C\n0.239459 0.916969 0.521173 C\n0.381694 0.946357 0.183064 C\n0.462001 0.236588 0.000349 S\n0.537999 0.763412 0.999651 S\n0.320004 0.288436 0.363027 S\n0.972256 0.182759 0.221960 S\n0.679996 0.711564 0.636973 S\n0.849777 0.197923 0.599998 S\n0.027744 0.817241 0.778040 S\n0.150223 0.802077 0.400002 S\n0.805130 0.761866 0.750766 N\n0.194870 0.238134 0.249234 N\n0.328155 0.796170 0.372044 O\n0.100459 0.846018 0.885207 O\n0.241964 0.211563 0.432610 O\n0.899541 0.153982 0.114793 O\n0.511929 0.315040 0.363599 O\n0.671845 0.203830 0.627956 O\n0.488071 0.684960 0.636401 O\n0.891966 0.254133 0.284323 O\n0.447299 0.673435 0.068799 O\n0.108034 0.745867 0.715677 O\n0.758036 0.788437 0.567390 O\n0.552701 0.326565 0.931201 O\n0.687038 0.555832 0.605128 F\n0.918197 0.024862 0.248428 F\n0.081803 0.975138 0.751572 F\n0.312962 0.444168 0.394872 F\n",
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"volume": 1013.1903433545646,
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"formula_full": "Sn2 H42 C14 S8 N2 O12 F4",
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"updated_at": "2021-11-28T01:34:58.855000Z",
"spacegroup": 2
},
{
"id": "mp-1200316",
"created_at": "2022-09-04T14:40:28.120842Z",
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0.302274 B\n0.079758 0.240231 0.697726 B\n0.920242 0.617968 0.160473 B\n0.920242 0.160473 0.617968 B\n0.079758 0.697726 0.240231 B\n0.457495 0.839527 0.759769 B\n0.542505 0.302274 0.382032 B\n0.518171 0.837641 0.966566 B\n0.481829 0.448395 0.319469 B\n0.128925 0.162359 0.680531 B\n0.871075 0.551605 0.033434 B\n0.871075 0.033434 0.551605 B\n0.128925 0.680531 0.162359 B\n0.518171 0.966566 0.837641 B\n0.481829 0.319469 0.448395 B\n0.555796 0.965368 0.965368 B\n0.444204 0.409572 0.409572 B\n-0.000000 0.034632 0.590428 B\n-0.000000 0.590428 0.034632 B\n0.425058 0.852949 0.852949 B\n0.574942 0.427891 0.427891 B\n-0.000000 0.147051 0.572109 B\n0.000000 0.572109 0.147051 B\n0.544652 0.269191 0.917630 H\n0.455348 0.372979 0.724540 H\n0.648439 0.730809 0.275460 H\n0.351561 0.627021 0.082370 H\n0.351561 0.082370 0.627021 H\n0.648439 0.275460 0.730809 H\n0.544652 0.917630 0.269191 H\n0.455348 0.724540 0.372979 H\n0.435656 0.160196 0.025700 H\n0.564344 0.590044 0.724540 H\n0.865504 0.839804 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H\n0.484697 0.800178 0.020106 H\n0.515303 0.535408 0.315481 H\n0.219928 0.199822 0.684519 H\n0.780072 0.464592 0.979894 H\n0.780072 0.979894 0.464592 H\n0.219928 0.684519 0.199822 H\n0.484697 0.020106 0.800178 H\n0.515303 0.315481 0.535408 H\n0.548336 0.017543 0.017543 H\n0.451664 0.469207 0.469207 H\n-0.000000 0.982457 0.530793 H\n0.000000 0.530793 0.982457 H\n0.326601 0.826325 0.826325 H\n0.673399 0.499724 0.499724 H\n0.000000 0.173675 0.500276 H\n0.000000 0.500276 0.173675 H\n0.359024 0.162971 0.895939 H\n0.640976 0.536915 0.803947 H\n0.732968 0.837029 0.196053 H\n0.267032 0.463085 0.104061 H\n0.267032 0.104061 0.463085 H\n0.732968 0.196053 0.837029 H\n0.359024 0.895939 0.162971 H\n0.640976 0.803947 0.536915 H\n0.438733 0.101555 0.925186 H\n0.561267 0.486453 0.662822 H\n0.823631 0.898445 0.337178 H\n0.176369 0.513547 0.074814 H\n0.176369 0.074814 0.513547 H\n0.823631 0.337178 0.898445 H\n0.438733 0.925186 0.101555 H\n0.561267 0.662822 0.486453 H\n0.467469 0.348555 0.966305 H\n0.532531 0.498836 0.881085 H\n0.617751 0.651445 0.118915 H\n0.382249 0.501164 0.033695 H\n0.382249 0.033695 0.501164 H\n0.617751 0.118915 0.651445 H\n0.467469 0.966305 0.348555 H\n0.532531 0.881085 0.498836 H\n0.551476 0.353567 0.097893 H\n0.448524 0.546417 0.802092 H\n0.744326 0.646433 0.197908 H\n0.255674 0.453583 0.902107 H\n0.255674 0.902107 0.453583 H\n0.744326 0.197908 0.646433 H\n0.551476 0.097893 0.353567 H\n0.448524 0.802092 0.546417 H\n0.630083 0.429108 0.043678 H\n0.369917 0.413595 0.799025 H\n0.614569 0.570892 0.200975 H\n0.385431 0.586405 0.956322 H\n0.385431 0.956322 0.586405 H\n0.614569 0.200975 0.570892 H\n0.630083 0.043678 0.429108 H\n0.369917 0.799025 0.413595 H\n0.653257 0.206229 0.034418 H\n0.346743 0.381162 0.552972 H\n0.828189 0.793771 0.447028 H\n0.171811 0.618838 0.965582 H\n0.171811 0.965582 0.618838 H\n0.828189 0.447028 0.793771 H\n0.653257 0.034418 0.206229 H\n0.346743 0.552972 0.381162 H\n0.735422 0.348048 0.081632 H\n0.264578 0.346210 0.612626 H\n0.733584 0.651952 0.387374 H\n0.266416 0.653790 0.918368 H\n0.266416 0.918368 0.653790 H\n0.733584 0.387374 0.651952 H\n0.735422 0.081632 0.348048 H\n0.264578 0.612626 0.346210 H\n0.659442 0.272612 0.137011 H\n0.340558 0.477569 0.613170 H\n0.864399 0.727388 0.386830 H\n0.135601 0.522431 0.862989 H\n0.135601 0.862989 0.522431 H\n0.864399 0.386830 0.727388 H\n0.659442 0.137011 0.272612 H\n0.340558 0.613170 0.477569 H\n0.436372 0.164725 0.955744 C\n0.563628 0.519373 0.728354 C\n0.791019 0.835275 0.271646 C\n0.208981 0.480627 0.044256 C\n0.208981 0.044256 0.480627 C\n0.791019 0.271646 0.835275 C\n0.436372 0.955744 0.164725 C\n0.563628 0.728354 0.519373 C\n0.549323 0.356651 0.026383 C\n0.450677 0.477060 0.807328 C\n0.669731 0.643349 0.192672 C\n0.330269 0.522940 0.973617 C\n0.330269 0.973617 0.522940 C\n0.669731 0.192672 0.643349 C\n0.549323 0.026383 0.356651 C\n0.450677 0.807328 0.477060 C\n0.657384 0.273727 0.065477 C\n0.342616 0.408093 0.616342 C\n0.791750 0.726273 0.383658 C\n0.208250 0.591907 0.934523 C\n0.208250 0.934523 0.591907 C\n0.791750 0.383658 0.726273 C\n0.657384 0.065477 0.273727 C\n0.342616 0.616342 0.408093 C\n0.547302 0.266494 0.986137 N\n0.452698 0.438835 0.719192 N\n0.719642 0.733506 0.280808 N\n0.280358 0.561165 0.013863 N\n0.280358 0.013863 0.561165 N\n0.719642 0.280808 0.733506 N\n0.547302 0.986137 0.266494 N\n0.452698 0.719192 0.438835 N\n0.500000 0.250000 0.750000 Cl\n0.500000 0.750000 0.250000 Cl\n",
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},
{
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N\n0.750000 0.974473 0.467871 N\n0.750000 0.474473 0.032129 N\n0.250000 0.025527 0.532129 N\n0.250000 0.525527 0.967871 N\n0.750000 0.412276 0.707878 Cl\n0.750000 0.912276 0.792122 Cl\n0.250000 0.587724 0.292122 Cl\n0.250000 0.087724 0.207878 Cl\n0.750000 0.660310 0.414923 Cl\n0.750000 0.160310 0.085077 Cl\n0.250000 0.339690 0.585077 Cl\n0.250000 0.839690 0.914923 Cl\n0.750000 0.177196 0.451083 O\n0.750000 0.677196 0.048917 O\n0.250000 0.822804 0.548917 O\n0.250000 0.322804 0.951083 O\n",
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"elements": [
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],
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"formula_full": "Sn8 P4 H128 C44 N12 Cl8 O4",
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},
{
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H\n0.024280 0.720382 0.295102 H\n0.779618 0.524280 0.545102 H\n0.220382 0.475720 0.045102 H\n0.720382 0.024280 0.704898 H\n0.279618 0.975720 0.204898 H\n0.524280 0.779618 0.454898 H\n0.475720 0.220382 0.954898 H\n0.026404 0.157435 0.837938 H\n0.973596 0.842565 0.337938 H\n0.657435 0.473596 0.587938 H\n0.342565 0.526404 0.087938 H\n0.842565 0.973596 0.662062 H\n0.157435 0.026404 0.162062 H\n0.473596 0.657435 0.412062 H\n0.526404 0.342565 0.912062 H\n0.472814 0.080801 0.724481 H\n0.527186 0.919199 0.224481 H\n0.580801 0.027186 0.474481 H\n0.419199 0.972814 0.974481 H\n0.919199 0.527186 0.775519 H\n0.080801 0.472814 0.275519 H\n0.027186 0.580801 0.525519 H\n0.972814 0.419199 0.025519 H\n0.449126 0.938650 0.759611 H\n0.550874 0.061350 0.259611 H\n0.438650 0.050874 0.509611 H\n0.561350 0.949126 0.009611 H\n0.061350 0.550874 0.740389 H\n0.938650 0.449126 0.240389 H\n0.050874 0.438650 0.490389 H\n0.949126 0.561350 0.990389 H\n0.537622 0.061698 0.789189 H\n0.462378 0.938302 0.289189 H\n0.561698 0.962378 0.539189 H\n0.438302 0.037622 0.039189 H\n0.938302 0.462378 0.710811 H\n0.061698 0.537622 0.210811 H\n0.962378 0.561698 0.460811 H\n0.037622 0.438302 0.960811 H\n0.220932 0.066725 0.853285 H\n0.779068 0.933275 0.353285 H\n0.566725 0.279068 0.603285 H\n0.433275 0.720932 0.103285 H\n0.933275 0.779068 0.646715 H\n0.066725 0.220932 0.146715 H\n0.279068 0.566725 0.396715 H\n0.720932 0.433275 0.896715 H\n0.380225 0.050014 0.869442 H\n0.619775 0.949986 0.369442 H\n0.550014 0.119775 0.619442 H\n0.449986 0.880225 0.119442 H\n0.949986 0.619775 0.630558 H\n0.050014 0.380225 0.130558 H\n0.119775 0.550014 0.380558 H\n0.880225 0.449986 0.880558 H\n0.301899 0.931798 0.832790 H\n0.698101 0.068202 0.332790 H\n0.431798 0.198101 0.582790 H\n0.568202 0.801899 0.082790 H\n0.068202 0.698101 0.667210 H\n0.931798 0.301899 0.167210 H\n0.198101 0.431798 0.417210 H\n0.801899 0.568202 0.917210 H\n0.191977 0.272759 0.665871 C\n0.808023 0.727241 0.165871 C\n0.772759 0.308023 0.415871 C\n0.227241 0.691977 0.915871 C\n0.727241 0.808023 0.834129 C\n0.272759 0.191977 0.334129 C\n0.308023 0.772759 0.584129 C\n0.691977 0.227241 0.084129 C\n0.194010 0.051809 0.687019 C\n0.805990 0.948191 0.187019 C\n0.551809 0.305990 0.437019 C\n0.448191 0.694010 0.937019 C\n0.948191 0.805990 0.812981 C\n0.051809 0.194010 0.312981 C\n0.305990 0.551809 0.562981 C\n0.694010 0.448191 0.062981 C\n0.189841 0.346329 0.846188 C\n0.810159 0.653671 0.346188 C\n0.846329 0.310159 0.596188 C\n0.153671 0.689841 0.096188 C\n0.653671 0.810159 0.653812 C\n0.346329 0.189841 0.153812 C\n0.310159 0.846329 0.403812 C\n0.689841 0.153671 0.903812 C\n0.045991 0.207032 0.800294 C\n0.954009 0.792968 0.300294 C\n0.707032 0.454009 0.550294 C\n0.292968 0.545991 0.050294 C\n0.792968 0.954009 0.699706 C\n0.207032 0.045991 0.199706 C\n0.454009 0.707032 0.449706 C\n0.545991 0.292968 0.949706 C\n0.457091 0.039678 0.763926 C\n0.542909 0.960322 0.263926 C\n0.539678 0.042909 0.513926 C\n0.460322 0.957091 0.013926 C\n0.960322 0.542909 0.736074 C\n0.039678 0.457091 0.236074 C\n0.042909 0.539678 0.486074 C\n0.957091 0.460322 0.986074 C\n0.309643 0.032485 0.838464 C\n0.690357 0.967515 0.338464 C\n0.532485 0.190357 0.588464 C\n0.467515 0.809643 0.088464 C\n0.967515 0.690357 0.661536 C\n0.032485 0.309643 0.161536 C\n0.190357 0.532485 0.411536 C\n0.809643 0.467515 0.911536 C\n0.709395 0.290605 0.750000 Br\n0.290605 0.709395 0.250000 Br\n0.790605 0.790605 0.500000 Br\n0.209395 0.209395 -0.000000 Br\n0.336951 0.663049 0.750000 Br\n0.663049 0.336951 0.250000 Br\n0.163049 0.163049 0.500000 Br\n0.836951 0.836951 -0.000000 Br\n0.230956 0.176102 0.703141 N\n0.769044 0.823898 0.203141 N\n0.676102 0.269044 0.453141 N\n0.323898 0.730956 0.953141 N\n0.823898 0.769044 0.796859 N\n0.176102 0.230956 0.296859 N\n0.269044 0.676102 0.546859 N\n0.730956 0.323898 0.046859 N\n0.169064 0.262038 0.801445 N\n0.830936 0.737962 0.301445 N\n0.762038 0.330936 0.551445 N\n0.237962 0.669064 0.051445 N\n0.737962 0.830936 0.698555 N\n0.262038 0.169064 0.198555 N\n0.330936 0.762038 0.448555 N\n0.669064 0.237962 0.948555 N\n0.344118 0.088997 0.787719 N\n0.655882 0.911003 0.287719 N\n0.588997 0.155882 0.537719 N\n0.411003 0.844118 0.037719 N\n0.911003 0.655882 0.712281 N\n0.088997 0.344118 0.212281 N\n0.155882 0.588997 0.462281 N\n0.844118 0.411003 0.962281 N\n0.375111 0.321642 0.757182 O\n0.624889 0.678358 0.257182 O\n0.821642 0.124889 0.507182 O\n0.178358 0.875111 0.007182 O\n0.678358 0.624889 0.742818 O\n0.321642 0.375111 0.242818 O\n0.124889 0.821642 0.492818 O\n0.875111 0.178358 0.992818 O\n0.515250 0.468710 0.677673 O\n0.484750 0.531290 0.177673 O\n0.968710 0.984750 0.427673 O\n0.031290 0.015250 0.927673 O\n0.531290 0.484750 0.822327 O\n0.468710 0.515250 0.322327 O\n0.984750 0.968710 0.572327 O\n0.015250 0.031290 0.072327 O\n",
"nsites": 252,
"nelements": 7,
"elements": [
"U",
"P",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-N-O-P-U",
"density": 1.7878132037083094,
"density_atomic": 0.08605122660809972,
"volume": 2928.4881800427474,
"volume_molar": 6.99832064849748,
"formula_full": "U4 P8 H144 C48 Br8 N24 O16",
"formula_reduced": "UP2H36C12Br2(N3O2)2",
"formula_anonymous": "AB2C2D4E6F12G36",
"energy": -1442.67608779,
"energy_per_atom": -5.724905110277779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1418.74808779,
"band_gap": 1.5625,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004275,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.591000Z",
"spacegroup": 92
}
]
}