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{
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{
"id": "mp-8882",
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{
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"formula_full": "Ba12 Si4 S20",
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"spacegroup": 62
},
{
"id": "mp-1182055",
"created_at": "2022-09-04T14:45:09.135536Z",
"structure_string": "Co2 H64 C16 S8 N4 O20\n1.0\n12.556520 0.000000 0.000000\n0.000000 9.892531 0.000000\n0.000000 6.871205 11.153841\nCo H C S N O\n2 64 16 8 4 20\ndirect\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.005969 0.180673 0.470201 H\n0.424322 0.643440 0.342889 H\n0.769417 0.778524 0.465908 H\n0.902214 0.386959 0.465615 H\n0.402214 0.613041 0.034385 H\n0.019989 0.170672 0.337385 H\n0.137948 0.880525 0.918259 H\n0.500650 0.594395 0.714240 H\n0.894272 0.121035 0.416233 H\n0.999350 0.594395 0.214240 H\n0.835551 0.531651 0.330053 H\n0.335551 0.468349 0.169947 H\n0.921339 0.565021 0.772850 H\n0.644376 0.847029 0.356422 H\n0.565564 0.544003 0.145077 H\n0.711341 0.328344 0.914969 H\n0.730583 0.778524 0.965908 H\n0.789374 0.984559 0.987839 H\n0.105728 0.878965 0.583767 H\n0.394272 0.878965 0.083767 H\n0.648498 0.517022 0.650570 H\n0.924322 0.356560 0.157111 H\n0.480011 0.170672 0.837385 H\n0.499350 0.405605 0.285760 H\n0.505969 0.819327 0.029799 H\n0.788659 0.328344 0.414969 H\n0.494031 0.180673 0.970201 H\n0.637948 0.119475 0.581741 H\n0.097786 0.613041 0.534385 H\n0.075678 0.643440 0.842889 H\n0.994031 0.819327 0.529799 H\n0.980011 0.829328 0.662615 H\n0.078661 0.434979 0.227150 H\n0.300704 0.686174 0.263104 H\n0.934436 0.544003 0.645077 H\n0.800704 0.313826 0.236896 H\n0.664449 0.531651 0.830053 H\n0.351502 0.482978 0.349430 H\n0.148498 0.482978 0.849430 H\n0.855624 0.847029 0.856422 H\n0.851502 0.517022 0.150570 H\n0.862052 0.119475 0.081741 H\n0.575678 0.356560 0.657111 H\n0.288659 0.671656 0.085031 H\n0.269417 0.221476 0.034092 H\n0.710626 0.984559 0.487839 H\n0.144376 0.152971 0.143578 H\n0.434436 0.455997 0.854923 H\n0.519989 0.829328 0.162615 H\n0.699296 0.313826 0.736896 H\n0.578661 0.565021 0.272850 H\n0.605728 0.121035 0.916233 H\n0.210626 0.015441 0.012161 H\n0.597786 0.386959 0.965615 H\n0.362052 0.880525 0.418259 H\n0.199296 0.686174 0.763104 H\n0.230583 0.221476 0.534092 H\n0.065564 0.455997 0.354923 H\n0.211341 0.671656 0.585031 H\n0.164449 0.468349 0.669947 H\n0.355624 0.152971 0.643578 H\n0.289374 0.015441 0.512161 H\n0.421339 0.434979 0.727150 H\n0.000650 0.405605 0.785760 H\n0.858317 0.406834 0.386562 C\n0.034484 0.804317 0.609286 C\n0.371342 0.609640 0.293400 C\n0.965516 0.195683 0.390714 C\n0.641683 0.406834 0.886562 C\n0.628658 0.390360 0.706600 C\n0.534484 0.195683 0.890714 C\n0.128658 0.609640 0.793400 C\n0.465516 0.804317 0.109286 C\n0.141683 0.593166 0.613438 C\n0.358317 0.593166 0.113438 C\n0.025806 0.471712 0.274853 C\n0.871342 0.390360 0.206600 C\n0.974194 0.528288 0.725147 C\n0.525806 0.528288 0.225147 C\n0.474194 0.471712 0.774853 C\n0.190633 0.139561 0.721422 S\n0.890507 0.821801 0.995489 S\n0.390507 0.178199 0.504511 S\n0.609493 0.821801 0.495489 S\n0.690633 0.860439 0.778578 S\n0.809367 0.860439 0.278578 S\n0.109493 0.178199 0.004511 S\n0.309367 0.139561 0.221422 S\n0.430046 0.634632 0.184833 N\n0.069954 0.634632 0.684833 N\n0.930046 0.365368 0.315167 N\n0.569954 0.365368 0.815167 N\n0.815693 0.841005 0.781506 O\n0.261416 0.918703 0.511017 O\n0.315693 0.158995 0.718494 O\n0.663554 0.030867 0.728024 O\n0.664238 0.772202 0.924210 O\n0.184307 0.158995 0.218494 O\n0.864787 0.148530 0.995059 O\n0.635213 0.148530 0.495059 O\n0.336446 0.969133 0.271976 O\n0.335762 0.227798 0.075790 O\n0.836446 0.030867 0.228024 O\n0.163554 0.969133 0.771976 O\n0.164238 0.227798 0.575790 O\n0.761416 0.081297 0.988983 O\n0.135213 0.851470 0.004941 O\n0.238584 0.918703 0.011017 O\n0.738584 0.081297 0.488983 O\n0.364787 0.851470 0.504941 O\n0.835762 0.772202 0.424210 O\n0.684307 0.841005 0.281506 O\n",
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"density_atomic": 0.08228178213472818,
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"formula_full": "Co2 H64 C16 S8 N4 O20",
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"energy": -596.80359102,
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{
"id": "mp-756249",
"created_at": "2022-09-04T14:45:12.474939Z",
"structure_string": "Li8 Si8 Ni4 O24\n1.0\n2.901791 4.752391 0.138355\n-3.027886 4.746859 9.292243\n8.691909 -4.744365 0.415901\nLi Si Ni O\n8 8 4 24\ndirect\n0.532094 0.881305 0.070589 Li\n0.031985 0.881197 0.570442 Li\n0.266737 0.381334 0.992328 Li\n0.766868 0.381369 0.492558 Li\n0.733353 0.618559 0.007471 Li\n0.233308 0.618642 0.507694 Li\n0.468317 0.118776 0.929542 Li\n0.968174 0.118678 0.429404 Li\n0.225753 0.631918 0.913874 Si\n0.725723 0.631945 0.413971 Si\n0.559847 0.132018 0.635846 Si\n0.059948 0.131954 0.135897 Si\n0.440104 0.868051 0.364134 Si\n0.940124 0.868037 0.864136 Si\n0.774160 0.368117 0.086049 Si\n0.274067 0.368136 0.586106 Si\n0.510654 0.750501 0.746373 Ni\n0.989652 0.249197 0.753631 Ni\n0.010760 0.750278 0.246202 Ni\n0.489225 0.249622 0.253702 Ni\n0.952780 0.749860 0.932283 O\n0.452824 0.749866 0.432248 O\n0.047110 0.250228 0.067873 O\n0.547140 0.250215 0.567757 O\n0.749480 0.500187 0.249957 O\n0.249493 0.500184 0.749952 O\n0.000079 0.000013 0.000010 O\n0.499863 0.000055 0.500064 O\n0.457208 0.699766 0.916757 O\n0.957195 0.699806 0.416851 O\n0.346960 0.199907 0.787100 O\n0.846800 0.199587 0.286953 O\n0.653270 0.800386 0.213034 O\n0.153170 0.800261 0.712977 O\n0.542852 0.300159 0.083163 O\n0.042793 0.300186 0.583288 O\n0.182364 0.586611 0.048113 O\n0.682149 0.586684 0.548233 O\n0.850007 0.086454 0.659123 O\n0.350207 0.086512 0.159159 O\n0.149957 0.913398 0.340822 O\n0.649951 0.913479 0.840853 O\n0.817932 0.413210 0.951668 O\n0.317565 0.413354 0.451811 O\n",
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{
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"structure_string": "Rb4 Ho4 Mo8 O32\n1.0\n5.146608 0.000000 0.000000\n0.000000 8.198894 0.000000\n0.000000 0.000000 19.143725\nRb Ho Mo O\n4 4 8 32\ndirect\n0.000000 0.750000 0.771058 Rb\n0.000000 0.250000 0.228942 Rb\n0.500000 0.250000 0.728942 Rb\n0.500000 0.750000 0.271058 Rb\n0.000000 0.750000 0.006556 Ho\n0.000000 0.250000 0.993444 Ho\n0.500000 0.250000 0.493444 Ho\n0.500000 0.750000 0.506556 Ho\n0.025215 0.515190 0.403109 Mo\n0.974785 0.484810 0.596891 Mo\n0.474785 0.015190 0.096891 Mo\n0.974785 0.984810 0.403109 Mo\n0.525215 0.984810 0.903109 Mo\n0.025215 0.015190 0.596891 Mo\n0.525215 0.484810 0.096891 Mo\n0.474785 0.515190 0.903109 Mo\n0.091193 0.975628 0.316968 O\n0.908807 0.024372 0.683032 O\n0.408807 0.475628 0.183032 O\n0.908807 0.524372 0.316968 O\n0.591193 0.524372 0.816968 O\n0.091193 0.475628 0.683032 O\n0.591193 0.024372 0.183032 O\n0.408807 0.975628 0.816968 O\n0.265879 0.839322 0.094517 O\n0.734121 0.160678 0.905483 O\n0.234121 0.339322 0.405483 O\n0.734121 0.660678 0.094517 O\n0.765879 0.660678 0.594517 O\n0.265879 0.339322 0.905483 O\n0.765879 0.160678 0.405483 O\n0.234121 0.839322 0.594517 O\n0.246908 0.506162 0.035185 O\n0.753092 0.493838 0.964815 O\n0.253092 0.006162 0.464815 O\n0.753092 0.993838 0.035185 O\n0.746908 0.993838 0.535185 O\n0.246908 0.006162 0.964815 O\n0.746908 0.493838 0.464815 O\n0.253092 0.506162 0.535185 O\n0.242163 0.688657 0.413593 O\n0.757837 0.311343 0.586407 O\n0.257837 0.188657 0.086407 O\n0.757837 0.811343 0.413593 O\n0.742163 0.811343 0.913593 O\n0.242163 0.188657 0.586407 O\n0.742163 0.311343 0.086407 O\n0.257837 0.688657 0.913593 O\n",
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{
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{
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{
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