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{
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{
"id": "mp-684698",
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"structure_string": "Sn2 As2 H22 C7 Cl2 O4\n1.0\n7.844036 0.000000 0.000000\n-1.357844 -8.152876 0.000000\n-2.460187 0.129938 -7.907736\nSn As H C Cl O\n2 2 22 7 2 4\ndirect\n0.067887 0.169113 0.481086 Sn\n0.910840 0.775059 0.417610 Sn\n0.821358 0.237100 0.054190 As\n0.297076 0.838515 0.653869 As\n0.572156 0.022928 0.108151 H\n0.683321 0.083913 0.602054 H\n0.890113 0.116989 0.957536 H\n0.422926 0.210795 0.661375 H\n0.419612 0.224996 0.443360 H\n0.776198 0.345805 0.895454 H\n0.480989 0.395035 0.107374 H\n0.883850 0.333600 0.673541 H\n0.228930 0.361243 0.120319 H\n0.378362 0.393100 0.549971 H\n0.568987 0.620146 0.443139 H\n0.861904 0.577416 0.792787 H\n0.853330 0.665060 0.770308 H\n0.196556 0.596952 0.424318 H\n0.553156 0.679664 0.877368 H\n0.174587 0.611803 0.017629 H\n0.684115 0.994389 0.590078 H\n0.540931 0.817531 0.332491 H\n0.083135 0.911304 0.933013 H\n0.333599 0.906201 0.487391 H\n0.504104 0.083614 0.891235 H\n0.155776 0.956514 0.164112 H\n0.572738 0.126154 0.021896 C\n0.895800 0.350276 0.543679 C\n0.358375 0.259382 0.537028 C\n0.632183 0.740109 0.410387 C\n0.141326 0.868575 0.062655 C\n0.151502 0.627699 0.533355 C\n0.182130 0.721524 0.090933 C\n0.365354 0.259174 0.078934 Cl\n0.623290 0.638176 0.032662 Cl\n0.941811 0.992732 0.300936 O\n0.786772 0.413598 0.430874 O\n0.119025 0.509030 0.635480 O\n0.096300 0.941083 0.636423 O\n",
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"formula_full": "Sn2 As2 H22 C7 Cl2 O4",
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"spacegroup": 1
},
{
"id": "mp-1248491",
"created_at": "2022-09-04T14:45:04.894043Z",
"structure_string": "K2 Ca8 Si16 H32 O56 F2\n1.0\n9.791554 -0.006729 0.000000\n-0.006729 9.791554 0.000000\n0.000000 0.000000 12.568836\nK Ca Si H O F\n2 8 16 32 56 2\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.642109 0.825292 0.000000 Ca\n0.325292 0.142109 0.500000 Ca\n0.175852 0.641631 0.000000 Ca\n0.141631 0.675852 0.500000 Ca\n0.674708 0.857891 0.500000 Ca\n0.357891 0.174708 0.000000 Ca\n0.858369 0.324148 0.500000 Ca\n0.824148 0.358369 0.000000 Ca\n0.505277 0.729397 0.240283 Si\n0.770603 0.994723 0.259717 Si\n0.729002 0.495216 0.240288 Si\n0.004784 0.770998 0.740288 Si\n0.770603 0.994723 0.740283 Si\n0.729002 0.495216 0.759712 Si\n0.995216 0.229002 0.259712 Si\n0.505277 0.729397 0.759717 Si\n0.229397 0.005277 0.740283 Si\n0.995216 0.229002 0.740288 Si\n0.229397 0.005277 0.259717 Si\n0.494723 0.270603 0.759717 Si\n0.004784 0.770998 0.259712 Si\n0.270998 0.504784 0.759712 Si\n0.270998 0.504784 0.240288 Si\n0.494723 0.270603 0.240283 Si\n0.887273 0.592780 0.631425 H\n0.592700 0.113339 0.369032 H\n0.376657 0.679101 0.469784 H\n0.386661 0.907300 0.869032 H\n0.820899 0.123343 0.030216 H\n0.876696 0.815876 0.030160 H\n0.592700 0.113339 0.630968 H\n0.623343 0.320899 0.469784 H\n0.407300 0.886661 0.630968 H\n0.820899 0.123343 0.969784 H\n0.112727 0.407220 0.368575 H\n0.179101 0.876657 0.969784 H\n0.907220 0.612727 0.131425 H\n0.684124 0.623304 0.530160 H\n0.123304 0.184124 0.969840 H\n0.386661 0.907300 0.130968 H\n0.876696 0.815876 0.969840 H\n0.315876 0.376696 0.469840 H\n0.092780 0.387273 0.868575 H\n0.613339 0.092700 0.869032 H\n0.887273 0.592780 0.368575 H\n0.407300 0.886661 0.369032 H\n0.684124 0.623304 0.469840 H\n0.112727 0.407220 0.631425 H\n0.315876 0.376696 0.530160 H\n0.092780 0.387273 0.131425 H\n0.613339 0.092700 0.130968 H\n0.907220 0.612727 0.868575 H\n0.623343 0.320899 0.530216 H\n0.376657 0.679101 0.530216 H\n0.179101 0.876657 0.030216 H\n0.123304 0.184124 0.030160 H\n0.972884 0.732776 0.385423 O\n0.637599 0.635006 0.732877 O\n0.862627 0.134633 0.766681 O\n0.675706 0.006599 0.137234 O\n0.267036 0.973457 0.385563 O\n0.526543 0.232964 0.114437 O\n0.174945 0.493876 0.637930 O\n0.232776 0.472884 0.885423 O\n0.637599 0.635006 0.267123 O\n0.006124 0.325055 0.137930 O\n0.027116 0.267224 0.614577 O\n0.406654 0.093346 0.750000 O\n0.767224 0.527116 0.885423 O\n0.993876 0.674945 0.862070 O\n0.027116 0.267224 0.385423 O\n0.093058 0.593058 0.750000 O\n0.473457 0.767036 0.114437 O\n0.906942 0.406942 0.250000 O\n0.406654 0.093346 0.250000 O\n0.906942 0.406942 0.750000 O\n0.267036 0.973457 0.614437 O\n0.365367 0.637373 0.733319 O\n0.137373 0.865367 0.766681 O\n0.362401 0.364994 0.732877 O\n0.862627 0.134633 0.233319 O\n0.137373 0.865367 0.233319 O\n0.006124 0.325055 0.862070 O\n0.972884 0.732776 0.614577 O\n0.675706 0.006599 0.862766 O\n0.993876 0.674945 0.137930 O\n0.324294 0.993401 0.862766 O\n0.593346 0.906654 0.250000 O\n0.093058 0.593058 0.250000 O\n0.365367 0.637373 0.266681 O\n0.732964 0.026543 0.385563 O\n0.593346 0.906654 0.750000 O\n0.825055 0.506124 0.637930 O\n0.324294 0.993401 0.137234 O\n0.473457 0.767036 0.885563 O\n0.174945 0.493876 0.362070 O\n0.864994 0.862401 0.232877 O\n0.864994 0.862401 0.767123 O\n0.506599 0.175706 0.362766 O\n0.493401 0.824294 0.637234 O\n0.634633 0.362627 0.266681 O\n0.767224 0.527116 0.114577 O\n0.135006 0.137599 0.232877 O\n0.362401 0.364994 0.267123 O\n0.135006 0.137599 0.767123 O\n0.232776 0.472884 0.114577 O\n0.506599 0.175706 0.637234 O\n0.634633 0.362627 0.733319 O\n0.732964 0.026543 0.614437 O\n0.526543 0.232964 0.885563 O\n0.493401 0.824294 0.362766 O\n0.825055 0.506124 0.362070 O\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.000000 F\n",
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"elements": [
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"F"
],
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"density_atomic": 0.09626310991390077,
"volume": 1205.0306717054145,
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"formula_full": "K2 Ca8 Si16 H32 O56 F2",
"formula_reduced": "KCa4Si8H16O28F",
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"energy": -716.70504051,
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},
{
"id": "mp-697946",
"created_at": "2022-09-04T14:44:56.754911Z",
"structure_string": "Cs4 Zr4 Zn2 H24 O12 F24\n1.0\n10.772849 0.000000 0.000000\n0.000000 6.950083 0.000000\n0.000000 6.255826 13.550864\nCs Zr Zn H O F\n4 4 2 24 12 24\ndirect\n0.209874 0.474845 0.584113 Cs\n0.290126 0.474845 0.084113 Cs\n0.790126 0.525155 0.415887 Cs\n0.709874 0.525155 0.915887 Cs\n0.464159 0.119275 0.866476 Zr\n0.035841 0.119275 0.366476 Zr\n0.535841 0.880725 0.133524 Zr\n0.964159 0.880725 0.633524 Zr\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.113640 0.031482 0.201894 H\n0.386360 0.031482 0.701894 H\n0.886360 0.968518 0.798106 H\n0.613640 0.968518 0.298106 H\n0.731831 0.152454 0.295321 H\n0.768169 0.152454 0.795321 H\n0.268169 0.847546 0.704679 H\n0.231831 0.847546 0.204679 H\n0.328522 0.946613 0.421923 H\n0.171478 0.946613 0.921923 H\n0.671478 0.053387 0.578077 H\n0.828522 0.053387 0.078077 H\n0.380824 0.546296 0.352919 H\n0.119176 0.546296 0.852919 H\n0.619176 0.453704 0.647081 H\n0.880824 0.453704 0.147081 H\n0.412567 0.621373 0.433669 H\n0.087433 0.621373 0.933669 H\n0.587433 0.378627 0.566331 H\n0.912567 0.378627 0.066331 H\n0.599865 0.217250 0.229923 H\n0.900135 0.217250 0.729923 H\n0.400135 0.782750 0.770077 H\n0.099865 0.782750 0.270077 H\n0.612796 0.506724 0.575635 O\n0.887204 0.506724 0.075635 O\n0.387204 0.493276 0.424365 O\n0.112796 0.493276 0.924365 O\n0.391173 0.847458 0.466065 O\n0.108827 0.847458 0.966065 O\n0.608827 0.152542 0.533935 O\n0.891173 0.152542 0.033935 O\n0.636398 0.122004 0.294649 O\n0.863602 0.122004 0.794649 O\n0.363602 0.877996 0.705351 O\n0.136398 0.877996 0.205351 O\n0.606667 0.037163 0.982920 F\n0.893333 0.037163 0.482920 F\n0.393333 0.962837 0.017080 F\n0.106667 0.962837 0.517080 F\n0.277460 0.120430 0.850003 F\n0.222540 0.120430 0.350003 F\n0.722540 0.879570 0.149997 F\n0.777460 0.879570 0.649997 F\n0.456134 0.411130 0.862503 F\n0.043866 0.411130 0.362503 F\n0.543866 0.588870 0.137497 F\n0.956134 0.588870 0.637497 F\n0.430094 0.203343 0.712779 F\n0.069906 0.203343 0.212779 F\n0.569906 0.796657 0.287221 F\n0.930094 0.796657 0.787221 F\n0.642232 0.210787 0.795976 F\n0.857768 0.210787 0.295976 F\n0.357768 0.789213 0.204024 F\n0.142232 0.789213 0.704024 F\n0.483949 0.821822 0.870943 F\n0.016051 0.821822 0.370943 F\n0.516051 0.178178 0.129057 F\n0.983949 0.178178 0.629057 F\n",
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},
{
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"created_at": "2022-09-04T14:44:55.429202Z",
"structure_string": "Fe1 Ge4 H24 C8 S10 N2\n1.0\n-4.790718 4.790718 7.312322\n4.790718 -4.790718 7.312322\n4.790718 4.790718 -7.312322\nFe Ge H C S N\n1 4 24 8 10 2\ndirect\n0.750000 0.250000 0.500000 Fe\n0.976053 0.732043 0.887507 Ge\n0.844537 0.088547 0.112493 Ge\n0.911453 0.023947 0.755990 Ge\n0.267957 0.155463 0.244010 Ge\n0.417705 0.519578 0.770644 H\n0.748934 0.647061 0.229356 H\n0.352939 0.582295 0.101873 H\n0.480422 0.251066 0.898127 H\n0.323236 0.616367 0.897258 H\n0.719109 0.425978 0.102742 H\n0.574022 0.676764 0.293131 H\n0.383633 0.280891 0.706869 H\n0.534763 0.714741 0.012597 H\n0.702144 0.522167 0.987403 H\n0.477833 0.465237 0.179977 H\n0.285259 0.297856 0.820023 H\n0.257808 0.919058 0.431876 H\n0.487182 0.825932 0.568124 H\n0.174068 0.742192 0.661250 H\n0.080942 0.512818 0.338750 H\n0.101584 0.914554 0.468317 H\n0.446237 0.633267 0.531683 H\n0.366733 0.898416 0.812970 H\n0.085446 0.553763 0.187030 H\n0.315553 0.012194 0.674573 H\n0.337621 0.640980 0.325427 H\n0.359020 0.684447 0.696641 H\n0.987806 0.662379 0.303359 H\n0.438835 0.595497 0.913570 C\n0.681928 0.525265 0.086430 C\n0.474735 0.561165 0.156662 C\n0.404503 0.318072 0.843338 C\n0.229688 0.910476 0.519557 C\n0.390918 0.710131 0.480443 C\n0.289869 0.770312 0.680787 C\n0.089524 0.609082 0.319213 C\n0.249464 0.886276 0.135270 S\n0.751006 0.114193 0.864730 S\n0.885807 0.750536 0.636813 S\n0.113724 0.248994 0.363187 S\n0.817515 0.817515 0.000000 S\n0.182485 0.182485 0.000000 S\n0.976076 0.475023 0.794112 S\n0.680911 0.181964 0.205888 S\n0.818035 0.023924 0.498946 S\n0.524977 0.319089 0.501054 S\n0.500000 0.500000 0.000000 N\n0.250000 0.750000 0.500000 N\n",
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],
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"formula_full": "Fe1 Ge4 H24 C8 S10 N2",
"formula_reduced": "FeGe4H24C8(S5N)2",
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},
{
"id": "mp-1234758",
"created_at": "2022-09-04T14:44:57.533669Z",
"structure_string": "Cs4 Mg1 Mn4 H16 Cl12 O8\n1.0\n0.000000 -8.059327 0.000000\n-9.119621 0.000000 0.138426\n0.174818 0.000000 -11.779266\nCs Mg Mn H Cl O\n4 1 4 16 12 8\ndirect\n0.040429 0.683112 0.383336 Cs\n0.040429 0.316888 0.116664 Cs\n0.003116 0.237447 0.650480 Cs\n0.003116 0.762553 0.849520 Cs\n0.869681 0.000000 0.250000 Mg\n0.434661 0.000000 0.250000 Mn\n0.523106 0.500000 0.250000 Mn\n0.533097 0.000000 0.750000 Mn\n0.488843 0.500000 0.750000 Mn\n0.667788 0.980315 0.057816 H\n0.331794 0.529314 0.049477 H\n0.331794 0.470686 0.450523 H\n0.667788 0.019685 0.442184 H\n0.322778 0.026476 0.942171 H\n0.685386 0.479364 0.947654 H\n0.685386 0.520636 0.552346 H\n0.322778 0.973524 0.557829 H\n0.669965 0.822999 0.114436 H\n0.313097 0.679717 0.117832 H\n0.313097 0.320283 0.382168 H\n0.669965 0.177001 0.385564 H\n0.320059 0.180464 0.882125 H\n0.692546 0.323701 0.883424 H\n0.692546 0.676299 0.616576 H\n0.320059 0.819536 0.617875 H\n0.480689 0.752592 0.344461 Cl\n0.480689 0.247408 0.155539 Cl\n0.516563 0.247186 0.655657 Cl\n0.516563 0.752814 0.844343 Cl\n0.251436 0.905535 0.093204 Cl\n0.744277 0.589986 0.111057 Cl\n0.744277 0.410014 0.388943 Cl\n0.251436 0.094465 0.406796 Cl\n0.757674 0.090222 0.893813 Cl\n0.254887 0.418460 0.883956 Cl\n0.254887 0.581540 0.616044 Cl\n0.757674 0.909778 0.606187 Cl\n0.655553 0.930020 0.130996 O\n0.323635 0.572075 0.127410 O\n0.323635 0.427925 0.372590 O\n0.655553 0.069980 0.369004 O\n0.326823 0.073392 0.867356 O\n0.685561 0.430595 0.871346 O\n0.685561 0.569405 0.628654 O\n0.326823 0.926608 0.632644 O\n",
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},
{
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"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 H\n0.205544 0.825791 0.324939 H\n0.344100 0.578443 0.019842 H\n0.745756 0.214792 0.788544 H\n0.383727 0.028809 0.842362 H\n0.655900 0.421557 0.980158 H\n0.231483 0.845752 0.828405 H\n0.582212 0.566069 0.065332 H\n0.245756 0.285208 0.211456 H\n0.556922 0.651616 0.948485 H\n0.522657 0.997515 0.712332 H\n0.731483 0.654248 0.171595 H\n0.056922 0.848384 0.051515 H\n0.705544 0.674209 0.675061 H\n0.894307 0.677058 0.059964 H\n0.278727 0.389865 0.694488 H\n0.213221 0.143788 0.115731 H\n0.342406 0.123209 0.922422 H\n0.019862 0.392663 0.007691 H\n0.639915 0.129320 0.943909 H\n0.139915 0.370680 0.056091 H\n0.892184 0.513011 0.810976 H\n0.607816 0.013011 0.810976 H\n0.616273 0.971191 0.157638 H\n0.631891 0.698735 0.043386 H\n0.883727 0.471191 0.157638 H\n0.813125 0.704206 0.258966 H\n0.117207 0.238591 0.510295 H\n0.632311 0.466159 0.848403 H\n0.245561 0.194179 0.327667 H\n0.759447 0.385335 0.390482 H\n0.480138 0.892663 0.007691 H\n0.515546 0.174634 0.510743 H\n0.740553 0.885335 0.390482 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",
"nsites": 172,
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"elements": [
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],
"chemical_system": "Br-C-Cd-H-P-Si",
"density": 1.538544389200465,
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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
},
{
"id": "mp-1203010",
"created_at": "2022-09-04T14:45:08.831639Z",
"structure_string": "Li4 H16 C4 S4 N4 O8\n1.0\n5.888957 0.000000 0.000000\n0.000000 8.381545 0.000000\n0.000000 0.000000 9.905136\nLi H C S N O\n4 16 4 4 4 8\ndirect\n0.615063 0.250000 0.213143 Li\n0.115063 0.250000 0.286857 Li\n0.384937 0.750000 0.786857 Li\n0.884937 0.750000 0.713143 Li\n0.187129 0.571445 0.591136 H\n0.687129 0.928555 0.908864 H\n0.812871 0.071445 0.408864 H\n0.312871 0.428555 0.091136 H\n0.812871 0.428555 0.408864 H\n0.312871 0.071445 0.091136 H\n0.187129 0.928555 0.591136 H\n0.687129 0.571445 0.908864 H\n0.152914 0.483090 0.730613 H\n0.652914 0.016910 0.769387 H\n0.847086 0.983090 0.269387 H\n0.347086 0.516910 0.230613 H\n0.847086 0.516910 0.269387 H\n0.347086 0.983090 0.230613 H\n0.152914 0.016910 0.730613 H\n0.652914 0.483090 0.769387 H\n0.959200 0.250000 0.968005 C\n0.459200 0.250000 0.531995 C\n0.040800 0.750000 0.031995 C\n0.540800 0.750000 0.468005 C\n0.186952 0.250000 0.872147 S\n0.686952 0.250000 0.627853 S\n0.813048 0.750000 0.127853 S\n0.313048 0.750000 0.372147 S\n0.799432 0.250000 0.040230 N\n0.299432 0.250000 0.459770 N\n0.200568 0.750000 0.959770 N\n0.700568 0.750000 0.540230 N\n0.158367 0.588866 0.687287 O\n0.658367 0.911134 0.812713 O\n0.841633 0.088866 0.312713 O\n0.341633 0.411134 0.187287 O\n0.841633 0.411134 0.312713 O\n0.341633 0.088866 0.187287 O\n0.158367 0.911134 0.687287 O\n0.658367 0.588866 0.812713 O\n",
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},
{
"id": "mp-559419",
"created_at": "2022-09-04T14:44:56.090280Z",
"structure_string": "Ba18 Li2 Si20 C2 Cl14 O56\n1.0\n9.568904 0.000000 0.000000\n0.000000 11.744824 0.000000\n0.000000 0.000000 17.993271\nBa Li Si C Cl O\n18 2 20 2 14 56\ndirect\n0.005596 0.709354 0.000000 Ba\n0.600600 0.295327 0.143875 Ba\n0.292619 0.000000 0.140029 Ba\n0.268461 0.500000 0.500000 Ba\n0.600600 0.704673 0.143875 Ba\n0.707381 0.500000 0.640029 Ba\n0.731539 0.000000 0.000000 Ba\n0.707381 0.500000 0.359971 Ba\n0.994404 0.209354 0.500000 Ba\n0.005596 0.290646 0.000000 Ba\n0.399400 0.204673 0.356125 Ba\n0.399400 0.795327 0.643875 Ba\n0.600600 0.704673 0.856125 Ba\n0.292619 0.000000 0.859971 Ba\n0.399400 0.795327 0.356125 Ba\n0.994404 0.790646 0.500000 Ba\n0.399400 0.204673 0.643875 Ba\n0.600600 0.295327 0.856125 Ba\n0.539641 0.500000 0.000000 Li\n0.460359 0.000000 0.500000 Li\n0.715726 0.000000 0.587990 Si\n0.068707 0.635149 0.341238 Si\n0.797683 0.783523 0.315533 Si\n0.202317 0.283523 0.815533 Si\n0.202317 0.716477 0.815533 Si\n0.931293 0.864851 0.158762 Si\n0.284274 0.500000 0.912010 Si\n0.931293 0.864851 0.841238 Si\n0.284274 0.500000 0.087990 Si\n0.797683 0.783523 0.684467 Si\n0.715726 0.000000 0.412010 Si\n0.797683 0.216477 0.684467 Si\n0.931293 0.135149 0.158762 Si\n0.068707 0.364851 0.341238 Si\n0.931293 0.135149 0.841238 Si\n0.068707 0.364851 0.658762 Si\n0.068707 0.635149 0.658762 Si\n0.202317 0.716477 0.184467 Si\n0.202317 0.283523 0.184467 Si\n0.797683 0.216477 0.315533 Si\n0.779368 0.500000 0.000000 C\n0.220632 0.000000 0.500000 C\n0.546831 0.667186 0.500000 Cl\n0.453169 0.167186 0.000000 Cl\n0.599961 0.000000 0.826790 Cl\n0.211601 0.000000 0.690595 Cl\n0.211601 0.000000 0.309405 Cl\n0.453169 0.832814 0.000000 Cl\n0.546831 0.332814 0.500000 Cl\n0.901084 0.500000 0.500000 Cl\n0.788399 0.500000 0.809405 Cl\n0.400039 0.500000 0.673210 Cl\n0.400039 0.500000 0.326790 Cl\n0.599961 0.000000 0.173210 Cl\n0.098916 0.000000 0.000000 Cl\n0.788399 0.500000 0.190595 Cl\n0.132109 0.674523 0.261754 O\n0.350005 0.777683 0.197211 O\n0.089067 0.806588 0.854342 O\n0.205260 0.613012 0.877363 O\n0.867891 0.825477 0.761754 O\n0.288983 0.903574 0.500000 O\n0.450815 0.500000 0.096102 O\n0.833735 0.826331 0.090733 O\n0.166265 0.326331 0.590733 O\n0.910933 0.306588 0.354342 O\n0.711017 0.596426 0.000000 O\n0.794740 0.113012 0.377363 O\n0.969021 0.000000 0.162996 O\n0.910933 0.306588 0.645658 O\n0.794740 0.886988 0.622637 O\n0.649995 0.277683 0.697211 O\n0.350005 0.222317 0.802789 O\n0.794740 0.113012 0.622637 O\n0.649995 0.277683 0.302789 O\n0.711017 0.403574 0.000000 O\n0.132109 0.674523 0.738246 O\n0.205260 0.386988 0.122637 O\n0.833735 0.173669 0.090733 O\n0.549185 0.000000 0.596102 O\n0.089067 0.193412 0.145658 O\n0.350005 0.222317 0.197211 O\n0.166265 0.673669 0.590733 O\n0.030979 0.500000 0.337004 O\n0.288983 0.096426 0.500000 O\n0.833735 0.826331 0.909267 O\n0.450815 0.500000 0.903898 O\n0.089067 0.806588 0.145658 O\n0.205260 0.386988 0.877363 O\n0.867891 0.174523 0.761754 O\n0.132109 0.325477 0.738246 O\n0.910933 0.693412 0.354342 O\n0.649995 0.722317 0.302789 O\n0.769069 0.000000 0.500000 O\n0.867891 0.825477 0.238246 O\n0.649995 0.722317 0.697211 O\n0.910933 0.693412 0.645658 O\n0.794740 0.886988 0.377363 O\n0.969021 0.000000 0.837004 O\n0.132109 0.325477 0.261754 O\n0.085572 0.000000 0.500000 O\n0.833735 0.173669 0.909267 O\n0.230931 0.500000 0.000000 O\n0.350005 0.777683 0.802789 O\n0.205260 0.613012 0.122637 O\n0.914428 0.500000 0.000000 O\n0.030979 0.500000 0.662996 O\n0.166265 0.673669 0.409267 O\n0.867891 0.174523 0.238246 O\n0.089067 0.193412 0.854342 O\n0.549185 0.000000 0.403898 O\n0.166265 0.326331 0.409267 O\n",
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],
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"formula_full": "Ba18 Li2 Si20 C2 Cl14 O56",
"formula_reduced": "Ba9LiSi10C(ClO4)7",
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},
{
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{
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}