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{
"id": "mp-772158",
"created_at": "2022-09-04T14:47:20.717711Z",
"structure_string": "Ba8 La4 I28\n1.0\n12.395677 0.000000 0.000000\n0.000000 10.013263 0.000000\n0.000000 9.662119 15.907732\nBa La I\n8 4 28\ndirect\n0.739209 0.224643 0.016236 Ba\n0.191771 0.377552 0.281687 Ba\n0.691771 0.622448 0.218313 Ba\n0.239209 0.775357 0.483764 Ba\n0.760791 0.224643 0.516236 Ba\n0.308229 0.377552 0.781687 Ba\n0.808229 0.622448 0.718313 Ba\n0.260791 0.775357 0.983764 Ba\n0.137831 0.988415 0.183756 La\n0.637831 0.011585 0.316244 La\n0.362169 0.988415 0.683756 La\n0.862169 0.011585 0.816244 La\n0.066803 0.745480 0.122710 I\n0.425223 0.578445 0.152047 I\n0.727098 0.892927 0.989066 I\n0.134839 0.361939 0.099071 I\n0.554914 0.974232 0.160578 I\n0.744142 0.329208 0.171981 I\n0.372772 0.067819 0.292958 I\n0.634839 0.638061 0.400929 I\n0.227098 0.107073 0.510934 I\n0.925223 0.421555 0.347953 I\n0.872772 0.932181 0.207042 I\n0.244142 0.670792 0.328019 I\n0.054914 0.025768 0.339422 I\n0.566803 0.254520 0.377290 I\n0.433197 0.745480 0.622710 I\n0.945086 0.974232 0.660578 I\n0.755858 0.329208 0.671981 I\n0.127228 0.067819 0.792958 I\n0.074777 0.578445 0.652047 I\n0.772902 0.892927 0.489066 I\n0.365161 0.361939 0.599071 I\n0.627228 0.932181 0.707042 I\n0.255858 0.670792 0.828019 I\n0.445086 0.025768 0.839422 I\n0.865161 0.638061 0.900929 I\n0.272902 0.107073 0.010934 I\n0.574777 0.421555 0.847953 I\n0.933197 0.254520 0.877290 I\n",
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},
{
"id": "mp-657985",
"created_at": "2022-09-04T14:47:20.670331Z",
"structure_string": "Ce10 C4 Cl18\n1.0\n8.660684 0.000000 0.000000\n-3.736086 8.127764 0.000000\n-0.900075 -1.414494 11.657044\nCe C Cl\n10 4 18\ndirect\n0.166838 0.850443 0.991947 Ce\n0.833162 0.149557 0.008053 Ce\n0.349816 0.122230 0.306281 Ce\n0.157757 0.252194 0.776144 Ce\n0.758771 0.360750 0.765648 Ce\n0.869115 0.173143 0.482299 Ce\n0.130885 0.826857 0.517701 Ce\n0.241229 0.639250 0.234352 Ce\n0.842243 0.747806 0.223856 Ce\n0.650184 0.877770 0.693719 Ce\n0.863599 0.157658 0.684089 C\n0.851338 0.145341 0.808039 C\n0.136401 0.842342 0.315911 C\n0.148662 0.854659 0.191961 C\n0.609215 0.983916 0.246941 Cl\n0.407664 0.707746 0.026252 Cl\n0.754480 0.416241 0.525799 Cl\n0.814061 0.812639 0.983029 Cl\n0.390785 0.016084 0.753059 Cl\n0.185939 0.187361 0.016971 Cl\n0.212946 0.187197 0.534482 Cl\n0.484021 0.476358 0.268565 Cl\n0.592336 0.292254 0.973748 Cl\n0.245520 0.583759 0.474201 Cl\n0.973371 0.846081 0.739360 Cl\n0.026629 0.153919 0.260640 Cl\n0.000000 0.500000 0.000000 Cl\n0.515979 0.523642 0.731435 Cl\n0.787054 0.812803 0.465518 Cl\n0.500000 0.000000 0.500000 Cl\n0.882205 0.443449 0.255113 Cl\n0.117795 0.556551 0.744887 Cl\n",
"nsites": 32,
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"elements": [
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"C",
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],
"chemical_system": "C-Ce-Cl",
"density": 4.224098872225205,
"density_atomic": 0.0389976345226473,
"volume": 820.5625903134323,
"volume_molar": 15.44232319143032,
"formula_full": "Ce10 C4 Cl18",
"formula_reduced": "Ce5C2Cl9",
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"energy": -195.71441715,
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"spacegroup": 2
},
{
"id": "mp-1093877",
"created_at": "2022-09-04T14:47:20.873158Z",
"structure_string": "Ca2 Cd1 Ge1\n1.0\n-6.159684 6.473131 9.147462\n6.159684 -6.473131 9.147462\n6.159684 6.473131 -9.147462\nCa Cd Ge\n2 1 1\ndirect\n0.000000 0.227265 0.227265 Ca\n0.000000 0.772735 0.772735 Ca\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ge\n",
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"formula_full": "Ca2 Cd1 Ge1",
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"updated_at": "2021-11-28T01:38:03.979000Z",
"spacegroup": 71
},
{
"id": "mp-1204395",
"created_at": "2022-09-04T14:47:20.931766Z",
"structure_string": "Na12 P8 H76 O64\n1.0\n6.173608 0.000000 0.000000\n0.000000 31.772809 0.000000\n-3.470214 0.000000 7.876908\nNa P H O\n12 8 76 64\ndirect\n0.237164 0.241459 0.379647 Na\n0.237164 0.258541 0.879647 Na\n0.762836 0.758541 0.620353 Na\n0.762836 0.741459 0.120353 Na\n0.510881 0.333661 0.332740 Na\n0.510881 0.166339 0.832740 Na\n0.489119 0.666339 0.667260 Na\n0.489119 0.833661 0.167260 Na\n0.197148 0.517314 0.907160 Na\n0.197148 0.982686 0.407160 Na\n0.802852 0.482686 0.092840 Na\n0.802852 0.017314 0.592840 Na\n0.984002 0.108751 0.098601 P\n0.984002 0.391249 0.598601 P\n0.015998 0.891249 0.901399 P\n0.015998 0.608751 0.401399 P\n0.777661 0.163864 0.283679 P\n0.777661 0.336136 0.783679 P\n0.222339 0.836136 0.716321 P\n0.222339 0.663864 0.216321 P\n0.370228 0.118756 0.155786 H\n0.370228 0.381244 0.655786 H\n0.629772 0.881244 0.844214 H\n0.629772 0.618756 0.344214 H\n0.351047 0.304566 0.625478 H\n0.351047 0.195434 0.125478 H\n0.648953 0.695434 0.374522 H\n0.648953 0.804566 0.874522 H\n0.083064 0.298633 0.578888 H\n0.083064 0.201367 0.078888 H\n0.916936 0.701367 0.421112 H\n0.916936 0.798633 0.921112 H\n0.553708 0.167110 0.502544 H\n0.553708 0.332890 0.002544 H\n0.446292 0.832890 0.497456 H\n0.446292 0.667110 0.997456 H\n0.291662 0.155726 0.467247 H\n0.291662 0.344274 0.967247 H\n0.708338 0.844274 0.532753 H\n0.708338 0.655726 0.032753 H\n0.045703 0.327099 0.328314 H\n0.045703 0.172901 0.828314 H\n0.954297 0.672901 0.671686 H\n0.954297 0.827099 0.171686 H\n0.004367 0.320490 0.139695 H\n0.004367 0.179510 0.639695 H\n0.995633 0.679510 0.860305 H\n0.995633 0.820490 0.360305 H\n0.731033 0.268462 0.559159 H\n0.731033 0.231538 0.059159 H\n0.268967 0.731538 0.440841 H\n0.268967 0.768462 0.940841 H\n0.724684 0.244591 0.392127 H\n0.724684 0.255409 0.892127 H\n0.275316 0.755409 0.607873 H\n0.275316 0.744591 0.107873 H\n0.253294 0.412763 0.261349 H\n0.253294 0.087237 0.761349 H\n0.746706 0.587237 0.738651 H\n0.746706 0.912763 0.238651 H\n0.531334 0.419240 0.382452 H\n0.531334 0.080760 0.882452 H\n0.468666 0.580760 0.617548 H\n0.468666 0.919240 0.117548 H\n0.812582 0.462225 0.736417 H\n0.812582 0.037775 0.236417 H\n0.187418 0.537775 0.263583 H\n0.187418 0.962225 0.763583 H\n0.634279 0.495062 0.753018 H\n0.634279 0.004938 0.253018 H\n0.365721 0.504938 0.246982 H\n0.365721 0.995062 0.746982 H\n0.094667 0.601505 0.730397 H\n0.094667 0.898495 0.230397 H\n0.905333 0.398495 0.269603 H\n0.905333 0.101505 0.769603 H\n0.114881 0.607205 0.914977 H\n0.114881 0.892795 0.414977 H\n0.885119 0.392795 0.085023 H\n0.885119 0.107205 0.585023 H\n0.624667 0.568086 0.105163 H\n0.624667 0.931914 0.605163 H\n0.375333 0.431914 0.894837 H\n0.375333 0.068086 0.394837 H\n0.586182 0.565230 0.911454 H\n0.586182 0.934770 0.411454 H\n0.413818 0.434770 0.088546 H\n0.413818 0.065230 0.588546 H\n0.770060 0.525222 0.387547 H\n0.770060 0.974778 0.887547 H\n0.229940 0.474778 0.612453 H\n0.229940 0.025222 0.112453 H\n0.776363 0.476585 0.434034 H\n0.776363 0.023415 0.934034 H\n0.223637 0.523415 0.565966 H\n0.223637 0.976585 0.065966 H\n0.914073 0.138816 0.949481 O\n0.914073 0.361184 0.449481 O\n0.085927 0.861184 0.050519 O\n0.085927 0.638816 0.550519 O\n0.836982 0.068920 0.069231 O\n0.836982 0.431080 0.569231 O\n0.163018 0.931080 0.930769 O\n0.163018 0.568920 0.430769 O\n0.255892 0.095624 0.164848 O\n0.255892 0.404376 0.664848 O\n0.744108 0.904376 0.835152 O\n0.744108 0.595624 0.335152 O\n0.982960 0.132933 0.264331 O\n0.982960 0.367067 0.764331 O\n0.017040 0.867067 0.735669 O\n0.017040 0.632933 0.235669 O\n0.854548 0.208949 0.271432 O\n0.854548 0.291051 0.771432 O\n0.145452 0.791051 0.728568 O\n0.145452 0.708949 0.228568 O\n0.539232 0.152569 0.138604 O\n0.539232 0.347431 0.638604 O\n0.460768 0.847431 0.861396 O\n0.460768 0.652569 0.361396 O\n0.791854 0.152288 0.460224 O\n0.791854 0.347712 0.960224 O\n0.208146 0.847712 0.539776 O\n0.208146 0.652288 0.039776 O\n0.229934 0.282623 0.613821 O\n0.229934 0.217377 0.113821 O\n0.770066 0.717377 0.386179 O\n0.770066 0.782623 0.886179 O\n0.418611 0.175138 0.532220 O\n0.418611 0.324862 0.032220 O\n0.581389 0.824862 0.467780 O\n0.581389 0.675138 0.967780 O\n0.107758 0.311416 0.256445 O\n0.107758 0.188584 0.756445 O\n0.892242 0.688584 0.743555 O\n0.892242 0.811416 0.243555 O\n0.638208 0.264201 0.435947 O\n0.638208 0.235799 0.935947 O\n0.361792 0.735799 0.564053 O\n0.361792 0.764201 0.064053 O\n0.418686 0.408080 0.272911 O\n0.418686 0.091920 0.772911 O\n0.581314 0.591920 0.727089 O\n0.581314 0.908080 0.227089 O\n0.798772 0.485014 0.810430 O\n0.798772 0.014986 0.310430 O\n0.201228 0.514986 0.189570 O\n0.201228 0.985014 0.689570 O\n0.058887 0.586874 0.818462 O\n0.058887 0.913126 0.318462 O\n0.941113 0.413126 0.181538 O\n0.941113 0.086874 0.681538 O\n0.592415 0.548476 0.011173 O\n0.592415 0.951524 0.511173 O\n0.407585 0.451524 0.988827 O\n0.407585 0.048476 0.488827 O\n0.711129 0.497515 0.341023 O\n0.711129 0.002485 0.841023 O\n0.288871 0.502485 0.658977 O\n0.288871 0.997515 0.158977 O\n",
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{
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"created_at": "2022-09-04T14:47:21.070169Z",
"structure_string": "Mn1 Pd3\n1.0\n8.811699 -1.423089 0.000000\n8.811699 1.423089 0.000000\n8.581871 0.000000 2.454124\nMn Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Mn\n0.255177 0.255177 0.255177 Pd\n0.500000 0.500000 0.500000 Pd\n0.744823 0.744823 0.744823 Pd\n",
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{
"id": "mp-542096",
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"structure_string": "Cr2 P2 S8\n1.0\n3.667101 5.444480 0.000000\n-3.667101 5.444480 0.000000\n0.000000 0.227305 6.666112\nCr P S\n2 2 8\ndirect\n0.745330 0.254670 0.000000 Cr\n0.254670 0.745330 0.000000 Cr\n0.702647 0.702647 0.155247 P\n0.297353 0.297353 0.844753 P\n0.599364 0.133943 0.721824 S\n0.866057 0.400636 0.278176 S\n0.400636 0.866057 0.278176 S\n0.133943 0.599364 0.721824 S\n0.895074 0.895074 0.176922 S\n0.104926 0.104926 0.823078 S\n0.370947 0.370947 0.131548 S\n0.629053 0.629053 0.868452 S\n",
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{
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