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{
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"structure_string": "Cu24 Ag9 Pb26 Cl62 O48\n1.0\n15.021556 -0.000000 -0.000000\n0.000000 15.021556 -0.000000\n0.000000 0.000000 15.021556\nCu Ag Pb Cl O\n24 9 26 62 48\ndirect\n0.098010 0.249937 0.750063 Cu\n0.249937 0.249937 0.901990 Cu\n0.249937 0.098010 0.750063 Cu\n0.098010 0.750063 0.249937 Cu\n0.249937 0.750063 0.098010 Cu\n0.249937 0.901990 0.249937 Cu\n0.901990 0.249937 0.249937 Cu\n0.750063 0.249937 0.098010 Cu\n0.750063 0.098010 0.249937 Cu\n0.901990 0.750063 0.750063 Cu\n0.750063 0.750063 0.901990 Cu\n0.750063 0.901990 0.750063 Cu\n0.901990 0.750063 0.249937 Cu\n0.750063 0.750063 0.098010 Cu\n0.750063 0.901990 0.249937 Cu\n0.901990 0.249937 0.750063 Cu\n0.750063 0.249937 0.901990 Cu\n0.750063 0.098010 0.750063 Cu\n0.098010 0.750063 0.750063 Cu\n0.249937 0.750063 0.901990 Cu\n0.249937 0.901990 0.750063 Cu\n0.098010 0.249937 0.249937 Cu\n0.249937 0.249937 0.098010 Cu\n0.249937 0.098010 0.249937 Cu\n-0.000000 0.170522 -0.000000 Ag\n0.170522 0.000000 -0.000000 Ag\n-0.000000 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"updated_at": "2021-11-28T01:35:37.043000Z",
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},
{
"id": "mp-1196240",
"created_at": "2022-09-04T14:39:32.225839Z",
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},
{
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0.094884 H\n0.331859 0.748673 0.405116 H\n0.668141 0.751327 0.905116 H\n0.672165 0.349815 0.547970 H\n0.327835 0.150185 0.047970 H\n0.327835 0.650185 0.452030 H\n0.672165 0.849815 0.952030 H\n0.555547 0.336767 0.603029 H\n0.444453 0.163233 0.103029 H\n0.444453 0.663233 0.396971 H\n0.555547 0.836767 0.896971 H\n0.111314 0.053077 0.570421 H\n0.888686 0.446923 0.070421 H\n0.888686 0.946923 0.429579 H\n0.111314 0.553077 0.929579 H\n0.112086 0.005192 0.639936 H\n0.887914 0.494808 0.139936 H\n0.887914 0.994808 0.360064 H\n0.112086 0.505192 0.860064 H\n0.128345 0.129413 0.630425 H\n0.871655 0.370587 0.130425 H\n0.871655 0.870587 0.369575 H\n0.128345 0.629413 0.869575 H\n0.400378 0.162649 0.693877 H\n0.599622 0.337351 0.193877 H\n0.599622 0.837351 0.306123 H\n0.400378 0.662649 0.806123 H\n0.373979 0.040948 0.711791 H\n0.626021 0.459052 0.211791 H\n0.626021 0.959052 0.288209 H\n0.373979 0.540948 0.788209 H\n0.523670 0.088164 0.678053 H\n0.476330 0.411836 0.178053 H\n0.476330 0.911836 0.321947 H\n0.523670 0.588164 0.821947 H\n0.566375 0.203717 0.357309 C\n0.433625 0.296283 0.857309 C\n0.433625 0.796283 0.642691 C\n0.566375 0.703717 0.142691 C\n0.822415 0.200396 0.429776 C\n0.177585 0.299604 0.929776 C\n0.177585 0.799604 0.570224 C\n0.822415 0.700396 0.070224 C\n0.370706 0.295346 0.488218 C\n0.629294 0.204654 0.988218 C\n0.629294 0.704654 0.511782 C\n0.370706 0.795346 0.011782 C\n0.606756 0.296977 0.572079 C\n0.393244 0.203023 0.072079 C\n0.393244 0.703023 0.427921 C\n0.606756 0.796977 0.927921 C\n0.155699 0.063216 0.612481 C\n0.844301 0.436784 0.112481 C\n0.844301 0.936784 0.387519 C\n0.155699 0.563216 0.887519 C\n0.417232 0.091390 0.679609 C\n0.582768 0.408610 0.179609 C\n0.582768 0.908610 0.320391 C\n0.417232 0.591390 0.820391 C\n0.710878 0.005520 0.558376 Br\n0.289122 0.494480 0.058376 Br\n0.289122 0.994480 0.441624 Br\n0.710878 0.505520 0.941624 Br\n0.597624 0.046576 0.828637 Br\n0.402376 0.453424 0.328637 Br\n0.402376 0.953424 0.171363 Br\n0.597624 0.546576 0.671363 Br\n0.844283 0.271572 0.842355 Br\n0.155717 0.228428 0.342355 Br\n0.155717 0.728428 0.157645 Br\n0.844283 0.771572 0.657645 Br\n0.825837 0.126815 0.705109 Br\n0.174163 0.373185 0.205109 Br\n0.174163 0.873185 0.294891 Br\n0.825837 0.626815 0.794891 Br\n0.911733 0.052523 0.919123 Br\n0.088267 0.447477 0.419123 Br\n0.088267 0.947477 0.080877 Br\n0.911733 0.552523 0.580877 Br\n0.877727 0.910641 0.796424 Br\n0.122273 0.589359 0.296424 Br\n0.122273 0.089359 0.203576 Br\n0.877727 0.410641 0.703576 Br\n0.114640 0.113927 0.800202 Br\n0.885360 0.386073 0.300202 Br\n0.885360 0.886073 0.199798 Br\n0.114640 0.613927 0.699798 Br\n0.017583 0.807633 0.928577 Br\n0.982417 0.692367 0.428577 Br\n0.982417 0.192367 0.071423 Br\n0.017583 0.307633 0.571423 Br\n0.276214 0.028434 0.930015 Br\n0.723786 0.471566 0.430015 Br\n0.723786 0.971566 0.069985 Br\n0.276214 0.528434 0.569985 Br\n0.236315 0.866952 0.800187 Br\n0.763686 0.633048 0.300187 Br\n0.763686 0.133048 0.199813 Br\n0.236315 0.366952 0.699813 Br\n0.622529 0.036223 0.418730 O\n0.377471 0.463777 0.918730 O\n0.377471 0.963777 0.581270 O\n0.622529 0.536223 0.081270 O\n0.559123 0.159505 0.478475 O\n0.440877 0.340495 0.978475 O\n0.440877 0.840495 0.521525 O\n0.559123 0.659505 0.021525 O\n0.412128 0.130060 0.558187 O\n0.587872 0.369940 0.058187 O\n0.587872 0.869940 0.441813 O\n0.412128 0.630060 0.941813 O\n",
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"elements": [
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"H",
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],
"chemical_system": "Br-C-H-O-Si-Zr",
"density": 2.419583793682226,
"density_atomic": 0.04955902486890934,
"volume": 3430.2531264421395,
"volume_molar": 12.151451276390969,
"formula_full": "Zr10 Si12 H72 C24 Br40 O12",
"formula_reduced": "Zr5Si6H36C12(Br10O3)2",
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"total_magnetization": 0.010351,
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"updated_at": "2021-11-28T01:36:15.549000Z",
"spacegroup": 14
},
{
"id": "mp-686109",
"created_at": "2022-09-04T14:39:42.178936Z",
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Cu\n0.500135 0.750033 0.541369 Cu\n0.249693 0.748126 0.416634 Cu\n0.499982 0.250003 0.624997 Cu\n0.750030 0.500082 0.708336 Cu\n0.000066 0.219039 0.869853 Cu\n0.781035 0.781073 0.666660 Cu\n0.999982 0.781037 0.630175 Cu\n0.219009 0.218142 0.332989 Cu\n0.218790 0.999810 0.203135 Cu\n0.999013 0.778897 0.130127 Cu\n0.750048 0.249898 0.583302 Cu\n0.500297 0.750021 0.374732 Cu\n0.749763 0.499773 0.541618 Cu\n0.249682 0.748089 0.249957 Cu\n0.498439 0.249945 0.458374 Cu\n0.781036 0.000039 0.630159 Cu\n-0.000028 0.218934 0.703162 Cu\n0.779722 0.781782 0.500133 Cu\n0.218895 0.218047 0.166291 Cu\n0.219151 0.000253 0.036550 Cu\n0.500166 0.749961 0.208042 Cu\n0.751579 0.251775 0.416914 Cu\n0.498420 0.250084 0.291704 Cu\n0.249685 0.748047 0.083339 Cu\n0.749962 0.499912 0.375002 Cu\n0.780952 0.999848 0.463487 Cu\n0.779770 0.781804 0.333473 Cu\n0.781054 0.999980 0.296846 Cu\n0.000058 0.218949 0.536464 Cu\n0.219137 0.219050 0.000003 Cu\n0.500066 0.749946 0.041702 Cu\n0.751560 0.251847 0.250259 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S\n0.521265 0.751714 0.166721 S\n0.999973 -0.000004 0.333346 S\n0.999817 0.999550 0.999905 S\n0.479850 0.478927 0.037933 S\n0.479259 0.227992 0.079821 S\n0.749130 0.999759 0.253484 S\n0.748734 0.520836 0.166786 S\n0.520894 0.000293 0.124820 S\n0.520644 0.749435 0.000019 S\n0.771908 0.251974 0.208473 S\n0.999810 0.999785 0.166677 S\n0.748614 0.999611 0.086676 S\n0.749596 0.520793 0.000007 S\n0.770877 0.250262 0.041736 S\n",
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"elements": [
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],
"chemical_system": "Cu-S-Sb",
"density": 4.870204794395506,
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"volume": 3344.118221749078,
"volume_molar": 11.777047163423298,
"formula_full": "Cu69 Sb24 S78",
"formula_reduced": "Cu23(Sb4S13)2",
"formula_anonymous": "A8B23C26",
"energy": -779.1071137800001,
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"updated_at": "2021-11-28T01:34:34.657000Z",
"spacegroup": 1
},
{
"id": "mp-1212343",
"created_at": "2022-09-04T14:45:30.809591Z",
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Li\n0.762738 0.567452 0.739164 Li\n0.429405 0.171712 0.432548 Li\n0.096071 0.260836 0.828288 Li\n0.491558 0.919555 0.629978 Li\n0.158225 0.710424 0.080445 Li\n0.824891 0.370022 0.289576 Li\n0.440620 0.919918 0.300732 Li\n0.107287 0.380813 0.080082 Li\n0.773953 0.699268 0.619187 Li\n0.761823 0.902837 0.415185 Li\n0.428490 0.512348 0.097163 Li\n0.095156 0.584815 0.487652 Li\n0.437120 0.570941 0.623755 Li\n0.103787 0.052815 0.429059 Li\n0.770453 0.376245 0.947185 Li\n0.826018 0.718123 0.960520 Li\n0.492685 0.242398 0.281877 Li\n0.159351 0.039480 0.757602 Li\n0.703545 0.906339 0.072493 Li\n0.370212 0.166155 0.093661 Li\n0.036878 0.927507 0.833845 Li\n0.562414 0.836218 0.408457 Li\n0.229081 0.572239 0.163782 Li\n0.895747 0.591543 0.427761 Li\n0.490124 0.605063 0.969104 Li\n0.156791 0.364042 0.394937 Li\n0.823457 0.030896 0.635958 Li\n0.561781 0.499891 0.736994 Li\n0.228448 0.237103 0.500109 Li\n0.895114 0.263006 0.762897 Li\n0.742857 0.181960 0.560327 Li\n0.409524 0.378368 0.818040 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Cu\n0.616893 0.039238 0.416131 Cu\n0.283559 0.376892 0.960762 Cu\n0.350044 0.869249 0.458420 Cu\n0.016711 0.589171 0.130751 Cu\n0.683377 0.541580 0.410829 Cu\n0.691899 0.706554 0.247375 Cu\n0.358566 0.540821 0.293446 Cu\n0.025232 0.752625 0.459179 Cu\n0.922514 0.757623 0.799232 Cu\n0.589181 0.041610 0.242377 Cu\n0.255847 0.200768 0.958390 Cu\n0.466196 0.706537 0.848055 Cu\n0.132863 0.141518 0.293463 Cu\n0.799529 0.151945 0.858482 Cu\n0.986310 0.248124 0.281976 Cu\n0.652977 0.033851 0.751876 Cu\n0.319643 0.718024 0.966149 Cu\n0.520986 0.713521 0.194349 Cu\n0.187653 0.480828 0.286479 Cu\n0.854319 0.805651 0.519172 Cu\n0.679807 0.538735 0.905688 Cu\n0.346474 0.366953 0.461265 Cu\n0.013140 0.094312 0.633047 Cu\n0.798126 0.818938 0.191210 Cu\n0.464793 0.372272 0.181062 Cu\n0.131459 0.808790 0.627728 Cu\n0.352103 0.538319 0.794238 Cu\n0.018770 0.255918 0.461681 Cu\n0.685436 0.205762 0.744082 Cu\n0.678210 0.865333 0.575455 Cu\n0.344877 0.710122 0.134667 Cu\n0.011543 0.424545 0.289878 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Si\n0.640205 0.868709 0.747423 Si\n0.965849 0.921362 0.469185 Si\n0.632516 0.547823 0.078638 Si\n0.299182 0.530815 0.452177 Si\n0.713548 0.370680 0.744685 Si\n0.380215 0.374006 0.629320 Si\n0.046881 0.255315 0.625994 Si\n0.963952 0.583816 0.788650 Si\n0.630619 0.204835 0.416184 Si\n0.297285 0.211350 0.795165 Si\n0.717515 0.704495 0.409253 Si\n0.384182 0.704758 0.295505 Si\n0.050848 0.590747 0.295242 Si\n0.969615 0.418859 0.456165 Si\n0.636282 0.037306 0.581141 Si\n0.302948 0.543835 0.962694 Si\n",
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"elements": [
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],
"chemical_system": "Cu-Li-Si",
"density": 4.049581022556662,
"density_atomic": 0.07392540149819063,
"volume": 2313.1426618519663,
"volume_molar": 8.146240179902705,
"formula_full": "Li66 Cu63 Si42",
"formula_reduced": "Li22(Cu3Si2)7",
"formula_anonymous": "A14B21C22",
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"updated_at": "2021-11-28T01:37:03.137000Z",
"spacegroup": 144
},
{
"id": "mp-604998",
"created_at": "2022-09-04T14:45:01.765960Z",
"structure_string": "Cd4 Si12 P4 H108 C36 Br8\n1.0\n13.801217 0.000000 0.000000\n0.000000 12.546058 0.000000\n0.000000 1.739025 13.033969\nCd Si P H C Br\n4 12 4 108 36 8\ndirect\n0.989688 0.032559 0.355951 Cd\n0.010312 0.967441 0.644049 Cd\n0.489688 0.467441 0.644049 Cd\n0.510312 0.532559 0.355951 Cd\n0.957869 0.797111 0.909160 Si\n0.614001 0.169585 0.670845 Si\n0.846401 0.294627 0.261134 Si\n0.385999 0.830415 0.329155 Si\n0.653599 0.794627 0.261134 Si\n0.542131 0.297111 0.909160 Si\n0.885999 0.669585 0.670845 Si\n0.153599 0.705373 0.738866 Si\n0.346401 0.205373 0.738866 Si\n0.042131 0.202889 0.090840 Si\n0.457869 0.702889 0.090840 Si\n0.114001 0.330415 0.329155 Si\n0.998319 0.775475 0.742011 P\n0.501681 0.275475 0.742011 P\n0.498319 0.724525 0.257989 P\n0.001681 0.224525 0.257989 P\n0.367689 0.533841 0.151597 H\n0.605693 0.177058 0.059964 H\n0.165262 0.719625 0.548686 H\n0.882793 0.761409 0.489705 H\n0.240553 0.614665 0.609518 H\n0.113644 0.593845 0.601673 H\n0.382793 0.738591 0.510295 H\n0.977343 0.497515 0.712332 H\n0.392184 0.986989 0.189024 H\n0.360085 0.870680 0.056091 H\n0.147627 0.526784 0.306955 H\n0.155900 0.078443 0.019842 H\n0.367589 0.880057 0.504843 H\n0.259447 0.114665 0.609518 H\n0.834738 0.280375 0.451314 H\n0.860085 0.629320 0.943909 H\n0.754439 0.805821 0.672333 H\n0.768517 0.154248 0.171595 H\n0.334738 0.219625 0.548686 H\n0.254244 0.785208 0.211456 H\n0.131891 0.801265 0.956614 H\n0.721273 0.610135 0.305512 H\n0.294456 0.325791 0.324939 H\n0.386356 0.093845 0.601673 H\n0.105693 0.322942 0.940036 H\n0.786779 0.856212 0.884269 H\n0.254439 0.694179 0.327667 H\n0.886356 0.406155 0.398327 H\n0.313125 0.795794 0.741034 H\n0.842406 0.376791 0.077578 H\n0.741988 0.940139 0.152418 H\n0.778727 0.110135 0.305512 H\n0.258012 0.059861 0.847582 H\n0.984454 0.674634 0.510743 H\n0.022657 0.502485 0.287668 H\n0.686875 0.204206 0.258966 H\n0.754244 0.714792 0.788544 H\n0.286779 0.643788 0.115731 H\n0.241988 0.559861 0.847582 H\n0.632411 0.119943 0.495157 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H\n0.868109 0.198735 0.043386 H\n0.268517 0.345752 0.828405 H\n0.613644 0.906155 0.398327 H\n0.980138 0.607337 0.992309 H\n0.477343 0.002485 0.287668 H\n0.116273 0.528809 0.842362 H\n0.107816 0.486989 0.189024 H\n0.657594 0.876791 0.077578 H\n0.186875 0.295794 0.741034 H\n0.519862 0.107337 0.992309 H\n0.132311 0.033841 0.151597 H\n0.852373 0.473216 0.693045 H\n0.394307 0.822942 0.940036 H\n0.794456 0.174209 0.675061 H\n0.221273 0.889865 0.694488 H\n0.867589 0.619943 0.495157 H\n0.745561 0.305821 0.672333 H\n0.665262 0.780375 0.451314 H\n0.443078 0.348384 0.051515 H\n0.844100 0.921557 0.980158 H\n0.484454 0.825366 0.489257 H\n0.352373 0.026784 0.306955 H\n0.082212 0.933931 0.934668 H\n0.917788 0.066069 0.065332 H\n0.417788 0.433931 0.934668 H\n0.015546 0.325366 0.489257 H\n0.132411 0.380057 0.504843 H\n0.157594 0.623209 0.922422 H\n0.943078 0.151616 0.948485 H\n0.647627 0.973216 0.693045 H\n0.617207 0.261409 0.489705 H\n0.713221 0.356212 0.884269 H\n0.758012 0.440139 0.152418 H\n0.368109 0.301265 0.956614 H\n0.867689 0.966159 0.848403 H\n0.592622 0.182977 0.528812 C\n0.262267 0.320109 0.752244 C\n0.354220 0.605620 0.095374 C\n0.092622 0.317023 0.471188 C\n0.419832 0.834915 0.017126 C\n0.263984 0.779144 0.294981 C\n0.236016 0.279144 0.294981 C\n0.931896 0.149788 0.031607 C\n0.169393 0.653685 0.612900 C\n0.736016 0.220856 0.705019 C\n0.737733 0.679891 0.247756 C\n0.403855 0.974886 0.272286 C\n0.331606 0.093953 0.848218 C\n0.580168 0.165085 0.982874 C\n0.237733 0.820109 0.752244 C\n0.831606 0.406047 0.151782 C\n0.407378 0.817023 0.471188 C\n0.919832 0.665085 0.982874 C\n0.596145 0.025114 0.727714 C\n0.830607 0.346315 0.387100 C\n0.854220 0.894380 0.904626 C\n0.763984 0.720856 0.705019 C\n0.096145 0.474886 0.272286 C\n0.762267 0.179891 0.247756 C\n0.068104 0.850212 0.968393 C\n0.903855 0.525114 0.727714 C\n0.669393 0.846315 0.387100 C\n0.145780 0.105620 0.095374 C\n0.907378 0.682977 0.528812 C\n0.330607 0.153685 0.612900 C\n0.645780 0.394380 0.904626 C\n0.431896 0.350212 0.968393 C\n0.080168 0.334915 0.017126 C\n0.568104 0.649788 0.031607 C\n0.668394 0.906047 0.151782 C\n0.168394 0.593953 0.848218 C\n0.858792 0.023605 0.515761 Br\n0.358792 0.476395 0.484239 Br\n0.141208 0.976395 0.484239 Br\n0.455592 0.621097 0.752101 Br\n0.544408 0.378903 0.247899 Br\n0.955592 0.878903 0.247899 Br\n0.044408 0.121097 0.752101 Br\n0.641208 0.523605 0.515761 Br\n",
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"elements": [
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"Br"
],
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"formula_full": "Cd4 Si12 P4 H108 C36 Br8",
"formula_reduced": "CdSi3PH27C9Br2",
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"updated_at": "2021-11-28T01:36:51.727000Z",
"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:45:57.123062Z",
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{
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{
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H\n0.030297 0.588277 0.070922 H\n0.537281 0.392024 0.953423 H\n0.462719 0.607976 0.046577 H\n0.664556 0.313591 0.960589 H\n0.335444 0.686409 0.039411 H\n0.725198 0.435516 0.013847 H\n0.274802 0.564484 0.986153 H\n0.732745 0.482380 0.791597 H\n0.267255 0.517620 0.208403 H\n0.583231 0.501217 0.846452 H\n0.416769 0.498783 0.153548 H\n0.769558 0.534857 0.912102 H\n0.230442 0.465143 0.087898 H\n0.338335 0.134782 0.780111 H\n0.661665 0.865218 0.219889 H\n0.384991 0.245092 0.879943 H\n0.615009 0.754908 0.120057 H\n0.203182 0.212430 0.807865 H\n0.796818 0.787570 0.192135 H\n0.378986 0.430605 0.859370 H\n0.621014 0.569395 0.140630 H\n0.335636 0.419112 0.747512 H\n0.664364 0.580888 0.252488 H\n0.199827 0.379177 0.786982 H\n0.800173 0.620823 0.213018 H\n0.259491 0.227804 0.577294 H\n0.740509 0.772196 0.422706 H\n0.256096 0.123483 0.588210 H\n0.743904 0.876517 0.411790 H\n0.132289 0.205127 0.630833 H\n0.867711 0.794873 0.369167 H\n0.900170 0.232474 0.254565 C\n0.099830 0.767526 0.745435 C\n0.202814 0.362837 0.310802 C\n0.797186 0.637163 0.689198 C\n0.157123 0.175455 0.145222 C\n0.842877 0.824545 0.854778 C\n0.977096 0.322792 0.135299 C\n0.022904 0.677208 0.864701 C\n0.620677 0.319431 0.196871 C\n0.379323 0.680569 0.803129 C\n0.867355 0.449160 0.359207 C\n0.132645 0.550840 0.640793 C\n0.668623 0.316415 0.378569 C\n0.331377 0.683585 0.621431 C\n0.621455 0.081417 0.194924 C\n0.378545 0.918583 0.805076 C\n0.914938 0.012215 0.164828 C\n0.085062 0.987785 0.835172 C\n0.746062 0.095434 0.051184 C\n0.253938 0.904566 0.948816 C\n0.583041 0.262297 0.740868 C\n0.416959 0.737703 0.259132 C\n0.808874 0.118406 0.661703 C\n0.191126 0.881594 0.338297 C\n0.496093 0.041743 0.632582 C\n0.503907 0.958257 0.367418 C\n0.697875 0.127076 0.822425 C\n0.302125 0.872924 0.177575 C\n0.909955 0.349767 0.866254 C\n0.090045 0.650233 0.133746 C\n0.652127 0.377156 0.953430 C\n0.347873 0.622844 0.046570 C\n0.695433 0.481340 0.848376 C\n0.304567 0.518660 0.151624 C\n0.322046 0.208764 0.808885 C\n0.677954 0.791236 0.191115 C\n0.319070 0.385491 0.788705 C\n0.680930 0.614509 0.211295 C\n0.247265 0.198560 0.622849 C\n0.752735 0.801440 0.377151 C\n0.238404 0.157575 0.361188 Cl\n0.761596 0.842425 0.638812 Cl\n0.880617 0.119811 0.406881 Cl\n0.119383 0.880189 0.593119 Cl\n0.471222 0.395673 0.605120 Cl\n0.528778 0.604327 0.394880 Cl\n0.852189 0.346178 0.641895 Cl\n0.147811 0.653822 0.358105 Cl\n",
"nsites": 172,
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"elements": [
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],
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"density": 1.536133842834312,
"density_atomic": 0.07777376201728646,
"volume": 2211.542756048888,
"volume_molar": 7.743152194002759,
"formula_full": "Si12 Bi4 H108 C40 Cl8",
"formula_reduced": "Si3BiH27(C5Cl)2",
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"updated_at": "2021-11-28T01:35:29.930000Z",
"spacegroup": 2
},
{
"id": "mp-1221694",
"created_at": "2022-09-04T14:48:16.532386Z",
"structure_string": "Na4 Sr24 H68 Pd8 O68\n1.0\n0.000000 -0.022112 -7.034946\n0.000000 -13.681591 -0.042642\n-19.760092 0.000000 0.000000\nNa Sr H Pd O\n4 24 68 8 68\ndirect\n0.247886 0.251906 0.999793 Na\n0.752114 0.248094 0.499793 Na\n0.752114 0.748094 0.000207 Na\n0.247886 0.751906 0.500207 Na\n0.064357 0.448887 0.913344 Sr\n0.562174 0.056790 0.583575 Sr\n0.935643 0.051113 0.413344 Sr\n0.437826 0.443210 0.083575 Sr\n0.935643 0.551113 0.086656 Sr\n0.437826 0.943210 0.416425 Sr\n0.064357 0.948887 0.586656 Sr\n0.562174 0.556790 0.916425 Sr\n0.448411 0.252196 0.714111 Sr\n0.948106 0.248858 0.785829 Sr\n0.551589 0.247804 0.214111 Sr\n0.051894 0.251142 0.285829 Sr\n0.551589 0.747804 0.285889 Sr\n0.051894 0.751142 0.214171 Sr\n0.448411 0.752196 0.785889 Sr\n0.948106 0.748858 0.714171 Sr\n0.082427 0.064099 0.914691 Sr\n0.582933 0.435649 0.585612 Sr\n0.917573 0.435901 0.414691 Sr\n0.417067 0.064351 0.085612 Sr\n0.917573 0.935901 0.085309 Sr\n0.417067 0.564351 0.414388 Sr\n0.082427 0.564099 0.585309 Sr\n0.582933 0.935649 0.914388 Sr\n0.325499 0.367159 0.834566 H\n0.824602 0.133059 0.665171 H\n0.674501 0.132841 0.334566 H\n0.175398 0.366941 0.165171 H\n0.674501 0.632841 0.165434 H\n0.175398 0.866941 0.334829 H\n0.325499 0.867159 0.665434 H\n0.824602 0.633059 0.834829 H\n0.363353 0.148849 0.822524 H\n0.863248 0.350538 0.677833 H\n0.636647 0.351151 0.322524 H\n0.136752 0.149462 0.177833 H\n0.636647 0.851151 0.177476 H\n0.136752 0.649462 0.322167 H\n0.363353 0.648849 0.677476 H\n0.863248 0.850538 0.822167 H\n0.374361 0.251093 0.571316 H\n0.869452 0.245697 0.926814 H\n0.625639 0.248907 0.071316 H\n0.130548 0.254303 0.426814 H\n0.625639 0.748907 0.428684 H\n0.130548 0.754303 0.073186 H\n0.374361 0.751093 0.928684 H\n0.869452 0.745697 0.573186 H\n0.522492 0.369403 0.944927 H\n0.024463 0.133102 0.556654 H\n0.477508 0.130597 0.444927 H\n0.975537 0.366898 0.056654 H\n0.477508 0.630597 0.055073 H\n0.975537 0.866898 0.443346 H\n0.522492 0.869403 0.555073 H\n0.024463 0.633102 0.943346 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],
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"formula_full": "Na4 Sr24 H68 Pd8 O68",
"formula_reduced": "NaSr6H17Pd2O17",
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"energy": -969.43053964,
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"updated_at": "2021-11-28T01:38:54.805000Z",
"spacegroup": 14
},
{
"id": "mp-684034",
"created_at": "2022-09-04T14:47:36.713791Z",
"structure_string": "Ba84 Cd16 Sb72\n1.0\n9.231220 -9.668858 0.000000\n9.231220 9.668858 0.000000\n0.000000 0.000000 37.836663\nBa Cd Sb\n84 16 72\ndirect\n0.895485 0.104515 0.377817 Ba\n0.767514 0.892671 0.670191 Ba\n0.563534 0.757750 0.322922 Ba\n0.392671 0.267514 0.170191 Ba\n0.063459 0.242024 0.075659 Ba\n0.323068 0.001700 0.531447 Ba\n0.498300 0.176932 0.968553 Ba\n0.936541 0.757976 0.924341 Ba\n0.485484 0.269490 0.277494 Ba\n0.267514 0.392671 0.829809 Ba\n0.104515 0.895485 0.622183 Ba\n0.755642 0.244358 0.542465 Ba\n0.411710 0.939926 0.129098 Ba\n0.924546 0.824401 0.439281 Ba\n0.242250 0.436466 0.322922 Ba\n0.269007 0.730993 0.796102 Ba\n0.007319 0.729803 0.718704 Ba\n0.255642 0.744358 0.957535 Ba\n0.988092 0.773101 0.039078 Ba\n0.604515 0.395485 0.877817 Ba\n0.742024 0.563459 0.575659 Ba\n0.560074 0.088290 0.370902 Ba\n0.730510 0.514516 0.277494 Ba\n0.270197 0.992681 0.718704 Ba\n0.324401 0.424546 0.939281 Ba\n0.063534 0.257750 0.177078 Ba\n0.742250 0.936466 0.177078 Ba\n0.892671 0.767514 0.329809 Ba\n0.436541 0.257976 0.575659 Ba\n0.985484 0.769490 0.222506 Ba\n0.769007 0.230993 0.703898 Ba\n0.936466 0.742250 0.822922 Ba\n0.726899 0.511908 0.460922 Ba\n0.730993 0.269007 0.203898 Ba\n0.770197 0.492681 0.781296 Ba\n0.436466 0.242250 0.677078 Ba\n0.773101 0.988092 0.960922 Ba\n0.607329 0.732486 0.829809 Ba\n0.514516 0.730510 0.722506 Ba\n0.488092 0.273101 0.460922 Ba\n0.257750 0.063534 0.822922 Ba\n0.232486 0.107329 0.329809 Ba\n0.269490 0.485484 0.722506 Ba\n0.998300 0.676932 0.531447 Ba\n0.176932 0.498300 0.031447 Ba\n0.911710 0.439926 0.370902 Ba\n0.563459 0.742024 0.424341 Ba\n0.244358 0.755642 0.457535 Ba\n0.939926 0.411710 0.870902 Ba\n0.823068 0.501700 0.968553 Ba\n0.011908 0.226899 0.960922 Ba\n0.395485 0.604515 0.122183 Ba\n0.744358 0.255642 0.042465 Ba\n0.757976 0.936541 0.075659 Ba\n0.757750 0.563534 0.677078 Ba\n0.175599 0.075454 0.439281 Ba\n0.107329 0.232486 0.670191 Ba\n0.424546 0.324401 0.060719 Ba\n0.732486 0.607329 0.170191 Ba\n0.242024 0.063459 0.924341 Ba\n0.230993 0.769007 0.296102 Ba\n0.014516 0.230510 0.777494 Ba\n0.001700 0.323068 0.468553 Ba\n0.501700 0.823068 0.031447 Ba\n0.273101 0.488092 0.539078 Ba\n0.824401 0.924546 0.560719 Ba\n0.229803 0.507319 0.218704 Ba\n0.439926 0.911710 0.629098 Ba\n0.230510 0.014516 0.222506 Ba\n0.676932 0.998300 0.468553 Ba\n0.729803 0.007319 0.281296 Ba\n0.507319 0.229803 0.781296 Ba\n0.575454 0.675599 0.939281 Ba\n0.075454 0.175599 0.560719 Ba\n0.675599 0.575454 0.060719 Ba\n0.588290 0.060074 0.870902 Ba\n0.226899 0.011908 0.039078 Ba\n0.511908 0.726899 0.539078 Ba\n0.769490 0.985484 0.777494 Ba\n0.492681 0.770197 0.218704 Ba\n0.992681 0.270197 0.281296 Ba\n0.060074 0.588290 0.129098 Ba\n0.088290 0.560074 0.629098 Ba\n0.257976 0.436541 0.424341 Ba\n0.611394 0.152357 0.126928 Cd\n0.347643 0.888606 0.373072 Cd\n0.490375 0.509625 0.354389 Cd\n0.509625 0.490375 0.645611 Cd\n0.009625 0.990375 0.854389 Cd\n0.888606 0.347643 0.626928 Cd\n0.648478 0.351522 0.373071 Cd\n0.148478 0.851522 0.126929 Cd\n0.152357 0.611394 0.873072 Cd\n0.652357 0.111394 0.626928 Cd\n0.851522 0.148478 0.873071 Cd\n0.388606 0.847643 0.873072 Cd\n0.111394 0.652357 0.373072 Cd\n0.847643 0.388606 0.126928 Cd\n0.990375 0.009625 0.145611 Cd\n0.351522 0.648478 0.626929 Cd\n0.379226 0.620774 0.876228 Sb\n0.466553 0.920751 0.942601 Sb\n0.535239 0.071146 0.200929 Sb\n0.257223 0.742777 0.689376 Sb\n0.022451 0.977549 0.288369 Sb\n0.754444 0.754444 0.000000 Sb\n0.254698 0.745302 0.563481 Sb\n0.197361 0.075210 0.130024 Sb\n0.533447 0.079249 0.057399 Sb\n0.420751 0.966553 0.442601 Sb\n0.245556 0.245556 0.000000 Sb\n0.242777 0.757223 0.189376 Sb\n0.594157 0.769837 0.121776 Sb\n0.754698 0.245302 0.936519 Sb\n0.069564 0.930436 0.515937 Sb\n0.736676 0.763324 0.250000 Sb\n0.966553 0.420751 0.557399 Sb\n0.245302 0.754698 0.063481 Sb\n0.120774 0.879226 0.376228 Sb\n0.236676 0.263324 0.250000 Sb\n0.424790 0.302639 0.369976 Sb\n0.571146 0.035239 0.700929 Sb\n0.230163 0.405843 0.121776 Sb\n0.697361 0.575210 0.369976 Sb\n0.075210 0.197361 0.869976 Sb\n0.924790 0.802639 0.130024 Sb\n0.079249 0.533447 0.942601 Sb\n0.035239 0.571146 0.299071 Sb\n0.454840 0.545160 0.470046 Sb\n0.954840 0.045160 0.029954 Sb\n0.769837 0.594157 0.878224 Sb\n0.545160 0.454840 0.529954 Sb\n0.930436 0.069564 0.484063 Sb\n0.159380 0.840620 0.874840 Sb\n0.579249 0.033447 0.557399 Sb\n0.964761 0.428854 0.700929 Sb\n0.939235 0.060765 0.223112 Sb\n0.757223 0.242777 0.810624 Sb\n0.340620 0.659380 0.374840 Sb\n0.840620 0.159380 0.125160 Sb\n0.060765 0.939235 0.776888 Sb\n0.405843 0.230163 0.878224 Sb\n0.905843 0.730163 0.621776 Sb\n0.522451 0.477549 0.211631 Sb\n0.928854 0.464761 0.200929 Sb\n0.620774 0.379226 0.123772 Sb\n0.745302 0.254698 0.436519 Sb\n0.263324 0.236676 0.750000 Sb\n0.254444 0.254444 0.500000 Sb\n0.045160 0.954840 0.970046 Sb\n0.094157 0.269837 0.378224 Sb\n0.430436 0.569564 0.015937 Sb\n0.742777 0.257223 0.310624 Sb\n0.763324 0.736676 0.750000 Sb\n0.071146 0.535239 0.799071 Sb\n0.269837 0.094157 0.621776 Sb\n0.569564 0.430436 0.984063 Sb\n0.560765 0.439235 0.723112 Sb\n0.920751 0.466553 0.057399 Sb\n0.745556 0.745556 0.500000 Sb\n0.977549 0.022451 0.711631 Sb\n0.428854 0.964761 0.299071 Sb\n0.477549 0.522451 0.788369 Sb\n0.302639 0.424790 0.630024 Sb\n0.033447 0.579249 0.442601 Sb\n0.879226 0.120774 0.623772 Sb\n0.659380 0.340620 0.625160 Sb\n0.730163 0.905843 0.378224 Sb\n0.575210 0.697361 0.630024 Sb\n0.464761 0.928854 0.799071 Sb\n0.439235 0.560765 0.276888 Sb\n0.802639 0.924790 0.869976 Sb\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Sb"
],
"chemical_system": "Ba-Cd-Sb",
"density": 5.43349508591745,
"density_atomic": 0.025465449180150528,
"volume": 6754.249602401213,
"volume_molar": 23.64828013595008,
"formula_full": "Ba84 Cd16 Sb72",
"formula_reduced": "Ba21(Cd2Sb9)2",
"formula_anonymous": "A4B18C21",
"energy": -655.43906706,
"energy_per_atom": -3.8106922503488367,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -641.61506706,
"band_gap": 0.7307000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011509,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.906000Z",
"spacegroup": 64
},
{
"id": "mp-1180044",
"created_at": "2022-09-04T14:43:07.654009Z",
"structure_string": "P2 H48 W24 C12 N6 O80\n1.0\n8.559697 4.941943 8.751033\n-8.559697 4.941943 8.751033\n0.000000 -9.883886 8.751033\nP H W C N O\n2 48 24 12 6 80\ndirect\n0.734117 0.734117 0.734117 P\n0.265883 0.265883 0.265883 P\n0.872283 0.255835 0.872222 H\n0.255835 0.872222 0.872283 H\n0.872222 0.872283 0.255835 H\n0.127717 0.744165 0.127778 H\n0.744165 0.127778 0.127717 H\n0.127778 0.127717 0.744165 H\n0.786520 0.159381 0.891638 H\n0.159381 0.891638 0.786520 H\n0.891638 0.786520 0.159381 H\n0.786499 0.891631 0.159357 H\n0.891631 0.159357 0.786499 H\n0.159357 0.786499 0.891631 H\n0.213480 0.840619 0.108362 H\n0.840619 0.108362 0.213480 H\n0.108362 0.213480 0.840619 H\n0.213501 0.108369 0.840643 H\n0.108369 0.840643 0.213501 H\n0.840643 0.213501 0.108369 H\n0.658414 0.284309 0.658460 H\n0.284309 0.658460 0.658414 H\n0.658460 0.658414 0.284309 H\n0.341586 0.715691 0.341540 H\n0.715691 0.341540 0.341586 H\n0.341540 0.341586 0.715691 H\n0.655334 0.177004 0.760391 H\n0.177004 0.760391 0.655334 H\n0.760391 0.655334 0.177004 H\n0.655304 0.760386 0.177033 H\n0.760386 0.177033 0.655304 H\n0.177033 0.655304 0.760386 H\n0.344666 0.822996 0.239609 H\n0.822996 0.239609 0.344666 H\n0.239609 0.344666 0.822996 H\n0.344696 0.239614 0.822967 H\n0.239614 0.822967 0.344696 H\n0.822967 0.344696 0.239614 H\n0.712605 0.325733 0.809256 H\n0.325733 0.809256 0.712605 H\n0.809256 0.712605 0.325733 H\n0.712599 0.809259 0.325739 H\n0.809259 0.325739 0.712599 H\n0.325739 0.712599 0.809259 H\n0.287395 0.674267 0.190744 H\n0.674267 0.190744 0.287395 H\n0.190744 0.287395 0.674267 H\n0.287401 0.190741 0.674261 H\n0.190741 0.674261 0.287401 H\n0.674261 0.287401 0.190741 H\n0.916999 0.697551 0.917005 W\n0.697551 0.917005 0.916999 W\n0.917005 0.916999 0.697551 W\n0.083001 0.302449 0.082995 W\n0.302449 0.082995 0.083001 W\n0.082995 0.083001 0.302449 W\n0.741120 0.521053 0.946302 W\n0.521053 0.946302 0.741120 W\n0.946302 0.741120 0.521053 W\n0.741132 0.946291 0.521052 W\n0.946291 0.521052 0.741132 W\n0.521052 0.741132 0.946291 W\n0.258880 0.478947 0.053698 W\n0.478947 0.053698 0.258880 W\n0.053698 0.258880 0.478947 W\n0.258868 0.053709 0.478948 W\n0.053709 0.478948 0.258868 W\n0.478948 0.258868 0.053709 W\n0.550925 0.550933 0.755339 W\n0.550933 0.755339 0.550925 W\n0.755339 0.550925 0.550933 W\n0.449075 0.449067 0.244661 W\n0.449067 0.244661 0.449075 W\n0.244661 0.449075 0.449067 W\n0.833864 0.207684 0.833845 C\n0.207684 0.833845 0.833864 C\n0.833845 0.833864 0.207684 C\n0.166136 0.792316 0.166155 C\n0.792316 0.166155 0.166136 C\n0.166155 0.166136 0.792316 C\n0.705519 0.224886 0.705520 C\n0.224886 0.705520 0.705519 C\n0.705520 0.705519 0.224886 C\n0.294481 0.775114 0.294480 C\n0.775114 0.294480 0.294481 C\n0.294480 0.294481 0.775114 C\n0.764740 0.277984 0.764733 N\n0.277984 0.764733 0.764740 N\n0.764733 0.764740 0.277984 N\n0.235260 0.722016 0.235267 N\n0.722016 0.235267 0.235260 N\n0.235267 0.235260 0.722016 N\n0.802862 0.655272 0.802862 O\n0.655272 0.802862 0.802862 O\n0.802862 0.802862 0.655272 O\n0.197138 0.344728 0.197138 O\n0.344728 0.197138 0.197138 O\n0.197138 0.197138 0.344728 O\n0.675216 0.675216 0.675216 O\n0.324784 0.324784 0.324784 O\n0.800082 0.800086 0.954468 O\n0.800086 0.954468 0.800082 O\n0.954468 0.800082 0.800086 O\n0.199918 0.199914 0.045532 O\n0.199914 0.045532 0.199918 O\n0.045532 0.199918 0.199914 O\n0.632176 0.632185 0.981313 O\n0.632185 0.981313 0.632176 O\n0.981313 0.632176 0.632185 O\n0.367824 0.367815 0.018687 O\n0.367815 0.018687 0.367824 O\n0.018687 0.367824 0.367815 O\n0.653387 0.497503 0.848595 O\n0.497503 0.848595 0.653387 O\n0.848595 0.653387 0.497503 O\n0.653409 0.848579 0.497493 O\n0.848579 0.497493 0.653409 O\n0.497493 0.653409 0.848579 O\n0.346613 0.502497 0.151405 O\n0.502497 0.151405 0.346613 O\n0.151405 0.346613 0.502497 O\n0.346591 0.151421 0.502507 O\n0.151421 0.502507 0.346591 O\n0.502507 0.346591 0.151421 O\n0.838900 0.590460 0.996052 O\n0.590460 0.996052 0.838900 O\n0.996052 0.838900 0.590460 O\n0.838914 0.996042 0.590454 O\n0.996042 0.590454 0.838914 O\n0.590454 0.838914 0.996042 O\n0.161100 0.409540 0.003948 O\n0.409540 0.003948 0.161100 O\n0.003948 0.161100 0.409540 O\n0.161086 0.003958 0.409546 O\n0.003958 0.409546 0.161086 O\n0.409546 0.161086 0.003958 O\n0.858482 0.455807 0.858495 O\n0.455807 0.858495 0.858482 O\n0.858495 0.858482 0.455807 O\n0.141518 0.544193 0.141505 O\n0.544193 0.141505 0.141518 O\n0.141505 0.141518 0.544193 O\n0.646134 0.488312 0.646141 O\n0.488312 0.646141 0.646134 O\n0.646141 0.646134 0.488312 O\n0.353866 0.511688 0.353859 O\n0.511688 0.353859 0.353866 O\n0.353859 0.353866 0.511688 O\n0.001498 0.709761 0.001501 O\n0.709761 0.001501 0.001498 O\n0.001501 0.001498 0.709761 O\n0.998502 0.290239 0.998499 O\n0.290239 0.998499 0.998502 O\n0.998499 0.998502 0.290239 O\n0.721688 0.420940 0.047179 O\n0.420940 0.047179 0.721688 O\n0.047179 0.721688 0.420940 O\n0.721697 0.047167 0.420939 O\n0.047167 0.420939 0.721697 O\n0.420939 0.721697 0.047167 O\n0.278312 0.579060 0.952821 O\n0.579060 0.952821 0.278312 O\n0.952821 0.278312 0.579060 O\n0.278303 0.952833 0.579061 O\n0.952833 0.579061 0.278303 O\n0.579061 0.278303 0.952833 O\n0.462926 0.462939 0.788597 O\n0.462939 0.788597 0.462926 O\n0.788597 0.462926 0.462939 O\n0.537074 0.537061 0.211403 O\n0.537061 0.211403 0.537074 O\n0.211403 0.537074 0.537061 O\n",
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"elements": [
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"H",
"W",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-W",
"density": 4.508619562071588,
"density_atomic": 0.07743935934278609,
"volume": 2221.09275515362,
"volume_molar": 7.776589077064718,
"formula_full": "P2 H48 W24 C12 N6 O80",
"formula_reduced": "PH24W12C6N3O40",
"formula_anonymous": "AB3C6D12E24F40",
"energy": -1294.24681122,
"energy_per_atom": -7.524690762906976,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1130.60881122,
"band_gap": 3.3213,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006282,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.387000Z",
"spacegroup": 166
}
]
}