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{
"id": "mp-707110",
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"structure_string": "Co12 C28 S8 O28\n1.0\n9.504784 0.000000 0.000000\n4.018700 11.119826 0.000000\n2.619817 3.372318 12.917039\nCo C S O\n12 28 8 28\ndirect\n0.471126 0.307406 0.731297 Co\n0.528874 0.692594 0.268703 Co\n0.254888 0.286200 0.671370 Co\n0.745112 0.713800 0.328630 Co\n0.431899 0.096105 0.779932 Co\n0.568101 0.903895 0.220068 Co\n0.231507 0.638719 0.758609 Co\n0.768493 0.361281 0.241391 Co\n0.013661 0.617127 0.701485 Co\n0.986339 0.382873 0.298515 Co\n0.969890 0.727009 0.844081 Co\n0.030110 0.272991 0.155919 Co\n0.576852 0.311775 0.823424 C\n0.423148 0.688225 0.176576 C\n0.612372 0.276545 0.629309 C\n0.387628 0.723455 0.370691 C\n0.078611 0.259442 0.689221 C\n0.921389 0.740558 0.310779 C\n0.330764 0.259865 0.548060 C\n0.669236 0.740135 0.451940 C\n0.570743 0.042758 0.866221 C\n0.429257 0.957242 0.133779 C\n0.536023 0.034690 0.674273 C\n0.463977 0.965310 0.325727 C\n0.310777 0.002051 0.827390 C\n0.689223 0.997949 0.172610 C\n0.361371 0.612013 0.846092 C\n0.638629 0.387987 0.153908 C\n0.251051 0.780136 0.673153 C\n0.748949 0.219864 0.326847 C\n0.856508 0.564665 0.712240 C\n0.143492 0.435335 0.287760 C\n0.974453 0.750526 0.595693 C\n0.025547 0.249474 0.404307 C\n0.023858 0.744594 0.955221 C\n0.976142 0.255406 0.044779 C\n0.937868 0.880176 0.763655 C\n0.062132 0.119824 0.236345 C\n0.783036 0.722601 0.883250 C\n0.216964 0.277399 0.116750 C\n0.285248 0.258520 0.829622 S\n0.714752 0.741480 0.170378 S\n0.088158 0.533786 0.852872 S\n0.911842 0.466214 0.147128 S\n0.371237 0.510589 0.659391 S\n0.628763 0.489411 0.340609 S\n0.189609 0.494130 0.611684 S\n0.810391 0.505870 0.388316 S\n0.645358 0.309553 0.885830 O\n0.354642 0.690447 0.114170 O\n0.706825 0.252344 0.564335 O\n0.293175 0.747656 0.435665 O\n0.963570 0.240833 0.704049 O\n0.036430 0.759167 0.295951 O\n0.378890 0.244935 0.466355 O\n0.621110 0.755065 0.533645 O\n0.661881 0.007043 0.923056 O\n0.338119 0.992957 0.076944 O\n0.605941 0.990222 0.608464 O\n0.394059 0.009778 0.391536 O\n0.230919 0.941513 0.859987 O\n0.769081 0.058487 0.140013 O\n0.444535 0.595788 0.904154 O\n0.555465 0.404212 0.095846 O\n0.263853 0.874452 0.622075 O\n0.736147 0.125548 0.377925 O\n0.751261 0.532658 0.721228 O\n0.248739 0.467342 0.278772 O\n0.946450 0.836927 0.526522 O\n0.053550 0.163073 0.473478 O\n0.053263 0.756913 0.029071 O\n0.946737 0.243087 0.970929 O\n0.913809 0.981208 0.713152 O\n0.086191 0.018792 0.286848 O\n0.659606 0.723927 0.910238 O\n0.340394 0.276073 0.089762 O\n",
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],
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"volume": 1365.2217990162683,
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"formula_full": "Co12 C28 S8 O28",
"formula_reduced": "Co3C7S2O7",
"formula_anonymous": "A2B3C7D7",
"energy": -569.50478279,
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"spacegroup": 2
},
{
"id": "mp-774703",
"created_at": "2022-09-04T14:42:53.197904Z",
"structure_string": "Li4 Nb3 Ni3 Sn2 O16\n1.0\n3.049631 5.282622 0.000000\n-3.049631 5.282622 0.000000\n0.000000 0.015642 9.950026\nLi Nb Ni Sn O\n4 3 3 2 16\ndirect\n0.662787 0.662787 0.114423 Li\n0.988914 0.988914 0.015780 Li\n0.991691 0.991691 0.502427 Li\n0.330655 0.330655 0.592632 Li\n0.348455 0.825495 0.785912 Nb\n0.825495 0.348455 0.785912 Nb\n0.170934 0.170934 0.283986 Nb\n0.831353 0.831353 0.786966 Ni\n0.170760 0.658210 0.287251 Ni\n0.658210 0.170760 0.287251 Ni\n0.676098 0.676098 0.496849 Sn\n0.342571 0.342571 0.020173 Sn\n0.330183 0.845370 0.402132 O\n0.515794 0.515794 0.653681 O\n0.666880 0.666881 0.905993 O\n0.002148 0.002148 0.690164 O\n0.003641 0.003641 0.195677 O\n0.845370 0.330183 0.402132 O\n0.511156 0.958253 0.660649 O\n0.958253 0.511156 0.660649 O\n0.169437 0.169437 0.895260 O\n0.841924 0.841924 0.402269 O\n0.031085 0.471359 0.154353 O\n0.471359 0.031085 0.154353 O\n0.322378 0.322378 0.399322 O\n0.174758 0.674437 0.897977 O\n0.482957 0.482957 0.160006 O\n0.674437 0.174758 0.897977 O\n",
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"formula_full": "Li4 Nb3 Ni3 Sn2 O16",
"formula_reduced": "Li4Nb3Ni3(SnO8)2",
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{
"id": "mp-569822",
"created_at": "2022-09-04T14:42:53.202799Z",
"structure_string": "Bi4 W24 Cl60\n1.0\n6.708280 6.545337 0.000000\n-6.708280 6.545337 0.000000\n0.000000 0.871665 26.726953\nBi W Cl\n4 24 60\ndirect\n0.241015 0.330646 0.608555 Bi\n0.330645 0.241015 0.108555 Bi\n0.758985 0.669354 0.391445 Bi\n0.669354 0.758985 0.891445 Bi\n0.231992 0.182812 0.301815 W\n0.323826 0.204035 0.436312 W\n0.559833 0.697069 0.648254 W\n0.915858 0.885163 0.112991 W\n0.817188 0.768008 0.198185 W\n0.114837 0.084142 0.387009 W\n0.204035 0.323826 0.936312 W\n0.768008 0.817188 0.698185 W\n0.697069 0.559833 0.148254 W\n0.173112 0.359593 0.374084 W\n0.676174 0.795965 0.563688 W\n0.084142 0.114837 0.887009 W\n0.973587 0.619311 0.136070 W\n0.380689 0.026413 0.363930 W\n0.440167 0.302931 0.351746 W\n0.026413 0.380689 0.863930 W\n0.359593 0.173112 0.874084 W\n0.182812 0.231992 0.801815 W\n0.795965 0.676174 0.063688 W\n0.302931 0.440167 0.851746 W\n0.619311 0.973587 0.636070 W\n0.826888 0.640407 0.625916 W\n0.885163 0.915858 0.612991 W\n0.640407 0.826888 0.125916 W\n0.790000 0.602885 0.975177 Cl\n0.978705 0.236096 0.327159 Cl\n0.397115 0.210000 0.524823 Cl\n0.021295 0.763904 0.672841 Cl\n0.058178 0.735171 0.054856 Cl\n0.169179 0.171865 0.713508 Cl\n0.210000 0.397115 0.024823 Cl\n0.375867 0.464877 0.421436 Cl\n0.901742 0.939915 0.416107 Cl\n0.503453 0.206806 0.647109 Cl\n0.759480 0.467006 0.455331 Cl\n0.127906 0.489491 0.784012 Cl\n0.575636 0.147846 0.410346 Cl\n0.922975 0.176112 0.816942 Cl\n0.830821 0.828135 0.286492 Cl\n0.424364 0.852154 0.589654 Cl\n0.176112 0.922975 0.316942 Cl\n0.656228 0.456350 0.327069 Cl\n0.206806 0.503453 0.147109 Cl\n0.624133 0.535123 0.578564 Cl\n0.445308 0.290712 0.793119 Cl\n0.147846 0.575636 0.910346 Cl\n0.236096 0.978705 0.827159 Cl\n0.823888 0.077025 0.683058 Cl\n0.171865 0.169179 0.213508 Cl\n0.554692 0.709288 0.206881 Cl\n0.456350 0.656228 0.827069 Cl\n0.941822 0.264829 0.945144 Cl\n0.930941 0.740114 0.545093 Cl\n0.793194 0.496547 0.852891 Cl\n0.602885 0.790000 0.475177 Cl\n0.535123 0.624133 0.078564 Cl\n0.044862 0.592729 0.375207 Cl\n0.290712 0.445308 0.293119 Cl\n0.592729 0.044862 0.875207 Cl\n0.240520 0.532994 0.544669 Cl\n0.709288 0.554692 0.706881 Cl\n0.496547 0.793194 0.352891 Cl\n0.098258 0.060085 0.583893 Cl\n0.464877 0.375867 0.921436 Cl\n0.939915 0.901742 0.916107 Cl\n0.735171 0.058178 0.554856 Cl\n0.763904 0.021295 0.172841 Cl\n0.532994 0.240520 0.044669 Cl\n0.852154 0.424364 0.089654 Cl\n0.407271 0.955138 0.124793 Cl\n0.264829 0.941822 0.445144 Cl\n0.077025 0.823888 0.183058 Cl\n0.069059 0.259886 0.454907 Cl\n0.060085 0.098258 0.083893 Cl\n0.510509 0.872094 0.715988 Cl\n0.828135 0.830821 0.786492 Cl\n0.489491 0.127906 0.284012 Cl\n0.343772 0.543650 0.672931 Cl\n0.955138 0.407271 0.624793 Cl\n0.543650 0.343772 0.172931 Cl\n0.872094 0.510509 0.215988 Cl\n0.259886 0.069059 0.954907 Cl\n0.740114 0.930941 0.045093 Cl\n0.467006 0.759480 0.955331 Cl\n",
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"elements": [
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"W",
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],
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"volume": 2347.0516078352944,
"volume_molar": 16.06167631064598,
"formula_full": "Bi4 W24 Cl60",
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{
"id": "mp-772552",
"created_at": "2022-09-04T14:42:53.237753Z",
"structure_string": "Li12 Cr2 O8\n1.0\n0.000095 -0.000801 4.617534\n6.778375 0.000000 0.000134\n0.000001 6.780740 -0.001178\nLi Cr O\n12 2 8\ndirect\n0.686619 0.250013 0.249940 Li\n0.186546 0.250018 0.249943 Li\n0.313385 0.750008 0.750082 Li\n0.813447 0.749994 0.750052 Li\n0.750088 0.033574 0.533574 Li\n0.750025 0.033406 0.966581 Li\n0.750109 0.466451 0.533553 Li\n0.750031 0.466626 0.966602 Li\n0.250015 0.533405 0.033403 Li\n0.249941 0.533556 0.466496 Li\n0.250015 0.966581 0.033438 Li\n0.249933 0.966433 0.466465 Li\n0.749443 0.750075 0.250359 Cr\n0.250346 0.249982 0.749666 Cr\n0.948289 0.020366 0.250039 O\n0.448183 0.250000 0.020297 O\n0.448420 0.250004 0.479408 O\n0.948281 0.479690 0.250043 O\n0.051749 0.520336 0.749978 O\n0.551784 0.750003 0.979739 O\n0.551623 0.750012 0.520547 O\n0.051730 0.979648 0.749976 O\n",
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"formula_full": "Li12 Cr2 O8",
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{
"id": "mp-1189045",
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"structure_string": "Pr4 Si4 Pd8\n1.0\n5.748191 0.000000 0.000000\n0.000000 6.975621 0.000000\n0.000000 0.000000 7.629232\nPr Si Pd\n4 4 8\ndirect\n0.354373 0.750000 0.030421 Pr\n0.145627 0.750000 0.530421 Pr\n0.645627 0.250000 0.969579 Pr\n0.854373 0.250000 0.469579 Pr\n0.647867 0.750000 0.374453 Si\n0.852133 0.750000 0.874453 Si\n0.352133 0.250000 0.625547 Si\n0.147867 0.250000 0.125547 Si\n0.906665 0.552569 0.174150 Pd\n0.593335 0.947431 0.674150 Pd\n0.093335 0.052569 0.825850 Pd\n0.406665 0.447431 0.325850 Pd\n0.093335 0.447431 0.825850 Pd\n0.406665 0.052569 0.325850 Pd\n0.906665 0.947431 0.174150 Pd\n0.593335 0.552569 0.674150 Pd\n",
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"formula_full": "Pr4 Si4 Pd8",
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{
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