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{
"id": "mp-1196779",
"created_at": "2022-09-04T14:47:35.487314Z",
"structure_string": "La4 H56 Pt2 N8 Cl12 O52\n1.0\n7.024345 0.000000 0.000000\n0.000000 16.685635 0.000000\n-0.828598 0.000000 13.524882\nLa H Pt N Cl O\n4 56 2 8 12 52\ndirect\n0.502442 0.190650 0.649185 La\n0.497558 0.690650 0.850815 La\n0.497558 0.809350 0.350815 La\n0.502442 0.309350 0.149185 La\n0.289061 0.338943 0.935113 H\n0.710939 0.838943 0.564887 H\n0.710939 0.661057 0.064887 H\n0.289061 0.161057 0.435113 H\n0.193929 0.259404 0.975814 H\n0.806071 0.759404 0.524186 H\n0.806071 0.740596 0.024186 H\n0.193929 0.240596 0.475814 H\n0.901111 0.099123 0.701082 H\n0.098889 0.599123 0.798918 H\n0.098889 0.900877 0.298918 H\n0.901111 0.400877 0.201082 H\n0.759795 0.066639 0.779079 H\n0.240205 0.566639 0.720921 H\n0.240205 0.933361 0.220921 H\n0.759795 0.433361 0.279079 H\n0.115150 0.281019 0.681928 H\n0.884850 0.781019 0.818072 H\n0.884850 0.718981 0.318072 H\n0.115150 0.218981 0.181928 H\n0.274564 0.334945 0.735755 H\n0.725436 0.834945 0.764245 H\n0.725436 0.665055 0.264245 H\n0.274564 0.165055 0.235755 H\n0.484274 0.155757 0.885256 H\n0.515726 0.655757 0.614744 H\n0.515726 0.844243 0.114744 H\n0.484274 0.344243 0.385256 H\n0.320592 0.101972 0.836128 H\n0.679408 0.601972 0.663872 H\n0.679408 0.898028 0.163872 H\n0.320592 0.398028 0.336128 H\n0.760358 0.098535 0.488266 H\n0.239642 0.598535 0.011734 H\n0.239642 0.901465 0.511734 H\n0.760358 0.401465 0.988266 H\n0.691124 0.179374 0.441844 H\n0.308876 0.679374 0.058156 H\n0.308876 0.820626 0.558156 H\n0.691124 0.320626 0.941844 H\n0.687718 0.349809 0.555182 H\n0.312282 0.849809 0.944818 H\n0.312282 0.650191 0.444818 H\n0.687718 0.150191 0.055182 H\n0.471117 0.369463 0.562703 H\n0.528883 0.869463 0.937297 H\n0.528883 0.630537 0.437297 H\n0.471117 0.130537 0.062703 H\n0.408069 0.446337 0.854368 H\n0.591931 0.946337 0.645632 H\n0.591931 0.553663 0.145632 H\n0.408069 0.053663 0.354368 H\n0.187514 0.440070 0.837467 H\n0.812486 0.940070 0.662533 H\n0.812486 0.559930 0.162533 H\n0.187514 0.059930 0.337467 H\n0.000000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.219306 0.455670 0.121657 N\n0.780694 0.955670 0.378343 N\n0.780694 0.544330 0.878343 N\n0.219306 0.044330 0.621657 N\n0.821071 0.283854 0.774787 N\n0.178929 0.783854 0.725213 N\n0.178929 0.716146 0.225213 N\n0.821071 0.216146 0.274787 N\n0.988412 0.362832 0.459735 Cl\n0.011588 0.862832 0.040265 Cl\n0.011588 0.637168 0.540265 Cl\n0.988412 0.137168 0.959735 Cl\n0.298645 0.485754 0.585903 Cl\n0.701355 0.985754 0.914097 Cl\n0.701355 0.514246 0.414097 Cl\n0.298645 0.014246 0.085903 Cl\n0.152805 0.525244 0.353925 Cl\n0.847195 0.025244 0.146075 Cl\n0.847195 0.474756 0.646075 Cl\n0.152805 0.974756 0.853925 Cl\n0.287164 0.301449 0.992509 O\n0.712836 0.801449 0.507491 O\n0.712836 0.698551 0.007491 O\n0.287164 0.198551 0.492509 O\n0.765131 0.091369 0.713356 O\n0.234869 0.591369 0.786644 O\n0.234869 0.908631 0.286644 O\n0.765131 0.408631 0.213356 O\n0.253986 0.291800 0.686246 O\n0.746014 0.791800 0.813754 O\n0.746014 0.708200 0.313754 O\n0.253986 0.208200 0.186246 O\n0.418876 0.141416 0.821821 O\n0.581124 0.641416 0.678179 O\n0.581124 0.858584 0.178179 O\n0.418876 0.358584 0.321821 O\n0.694419 0.148487 0.503739 O\n0.305581 0.648487 0.996261 O\n0.305581 0.851513 0.496261 O\n0.694419 0.351513 0.003739 O\n0.559901 0.325663 0.548909 O\n0.440099 0.825663 0.951091 O\n0.440099 0.674337 0.451091 O\n0.559901 0.174337 0.048909 O\n0.154421 0.392420 0.160421 O\n0.845579 0.892420 0.339579 O\n0.845579 0.607580 0.839579 O\n0.154421 0.107580 0.660421 O\n0.399852 0.457630 0.109772 O\n0.600148 0.957630 0.390228 O\n0.600148 0.542370 0.890228 O\n0.399852 0.042370 0.609772 O\n0.114897 0.513096 0.095798 O\n0.885103 0.013096 0.404202 O\n0.885103 0.486904 0.904202 O\n0.114897 0.986904 0.595798 O\n0.856791 0.258700 0.688456 O\n0.143209 0.758700 0.811544 O\n0.143209 0.741300 0.311544 O\n0.856791 0.241300 0.188456 O\n0.648565 0.276227 0.800814 O\n0.351435 0.776227 0.699186 O\n0.351435 0.723773 0.199186 O\n0.648565 0.223773 0.300814 O\n0.945378 0.313951 0.831666 O\n0.054622 0.813951 0.668334 O\n0.054622 0.686049 0.168334 O\n0.945378 0.186049 0.331666 O\n0.303769 0.407637 0.842453 O\n0.696231 0.907637 0.657547 O\n0.696231 0.592363 0.157547 O\n0.303769 0.092363 0.342453 O\n",
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"elements": [
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"density": 2.484422747435721,
"density_atomic": 0.0845323107291203,
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"volume_molar": 7.12406972914494,
"formula_full": "La4 H56 Pt2 N8 Cl12 O52",
"formula_reduced": "La2H28PtN4(Cl3O13)2",
"formula_anonymous": "AB2C4D6E26F28",
"energy": -744.0751837700001,
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"updated_at": "2021-11-28T01:38:16.628000Z",
"spacegroup": 14
},
{
"id": "mp-1209405",
"created_at": "2022-09-04T14:47:36.374378Z",
"structure_string": "Sr4 H24 C24 S8 N8 O28\n1.0\n0.112938 0.000000 6.965355\n7.706803 0.000000 -0.635283\n0.000000 23.657266 0.000000\nSr H C S N O\n4 24 24 8 8 28\ndirect\n0.206767 0.313881 0.303575 Sr\n0.793233 0.686119 0.696425 Sr\n0.293233 0.686119 0.803575 Sr\n0.706767 0.313881 0.196425 Sr\n0.376965 0.612800 0.208930 H\n0.623035 0.387200 0.791070 H\n0.123035 0.387200 0.708930 H\n0.876965 0.612800 0.291070 H\n0.477821 0.632651 0.269437 H\n0.522179 0.367349 0.730563 H\n0.022179 0.367349 0.769437 H\n0.977821 0.632651 0.230563 H\n0.006963 0.575243 0.383133 H\n0.993037 0.424757 0.616867 H\n0.493037 0.424757 0.883133 H\n0.506963 0.575243 0.116867 H\n0.202273 0.098031 0.829487 H\n0.797727 0.901969 0.170513 H\n0.297727 0.901969 0.329487 H\n0.702273 0.098031 0.670513 H\n0.424894 0.082087 0.835594 H\n0.575106 0.917913 0.164406 H\n0.075106 0.917913 0.335594 H\n0.924894 0.082087 0.664406 H\n0.223959 0.609323 0.398986 H\n0.776041 0.390677 0.601014 H\n0.276041 0.390677 0.898986 H\n0.723959 0.609323 0.101014 H\n0.430611 0.259543 0.464796 C\n0.569389 0.740457 0.535204 C\n0.069389 0.740457 0.964796 C\n0.930611 0.259543 0.035204 C\n0.187808 0.225918 0.167112 C\n0.812192 0.774082 0.832888 C\n0.312192 0.774082 0.667112 C\n0.687808 0.225918 0.332888 C\n0.082140 0.738248 0.067567 C\n0.917860 0.261752 0.932433 C\n0.417860 0.261752 0.567567 C\n0.582140 0.738248 0.432433 C\n0.100733 0.228899 0.005904 C\n0.899267 0.771101 0.994096 C\n0.399267 0.771101 0.505904 C\n0.600733 0.228899 0.494096 C\n0.139320 0.725181 0.128851 C\n0.860680 0.274819 0.871149 C\n0.360680 0.274819 0.628851 C\n0.639320 0.725181 0.371149 C\n0.118389 0.230270 0.107486 C\n0.881611 0.769730 0.892514 C\n0.381611 0.769730 0.607486 C\n0.618389 0.230270 0.392514 C\n0.251699 0.291941 0.513412 S\n0.748301 0.708059 0.486588 S\n0.248301 0.708059 0.013412 S\n0.751699 0.291941 0.986588 S\n0.282278 0.199302 0.053547 S\n0.717722 0.800698 0.946453 S\n0.217722 0.800698 0.553547 S\n0.782278 0.199302 0.446453 S\n0.441024 0.261080 0.407502 N\n0.558976 0.738920 0.592498 N\n0.058976 0.738920 0.907502 N\n0.941024 0.261080 0.092498 N\n0.594233 0.232170 0.551268 N\n0.405767 0.767830 0.448732 N\n0.905767 0.767830 0.051268 N\n0.094233 0.232170 0.948732 N\n0.186676 0.307345 0.638751 O\n0.813324 0.692655 0.361249 O\n0.313324 0.692655 0.138751 O\n0.686676 0.307345 0.861249 O\n0.364246 0.205058 0.174247 O\n0.635754 0.794942 0.825753 O\n0.135754 0.794942 0.674247 O\n0.864246 0.205058 0.325753 O\n0.009298 0.745980 0.164974 O\n0.990702 0.254020 0.835026 O\n0.490702 0.254020 0.664974 O\n0.509298 0.745980 0.335026 O\n0.129535 0.517919 0.385883 O\n0.870465 0.482081 0.614117 O\n0.370465 0.482081 0.885883 O\n0.629535 0.517919 0.114117 O\n0.305909 0.019265 0.823653 O\n0.694091 0.980735 0.176347 O\n0.194091 0.980735 0.323653 O\n0.805909 0.019265 0.676347 O\n0.428720 0.546529 0.240823 O\n0.571280 0.453471 0.759177 O\n0.071280 0.453471 0.740823 O\n0.928720 0.546529 0.259177 O\n0.063661 0.246525 0.205521 O\n0.936339 0.753475 0.794479 O\n0.436339 0.753475 0.705521 O\n0.563661 0.246525 0.294479 O\n",
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"formula_full": "Sr4 H24 C24 S8 N8 O28",
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{
"id": "mp-1205055",
"created_at": "2022-09-04T14:39:32.298807Z",
"structure_string": "Te2 C8 S8 N16 Cl4 O16\n1.0\n6.436469 0.000000 0.000000\n2.662657 12.818361 0.000000\n2.166390 4.771635 16.417870\nTe C S N Cl O\n2 8 8 16 4 16\ndirect\n0.167736 0.810302 0.260739 Te\n0.832264 0.189698 0.739261 Te\n0.060731 0.980494 0.385503 C\n0.939269 0.019506 0.614497 C\n0.744475 0.584287 0.356921 C\n0.255525 0.415713 0.643079 C\n0.564976 0.693677 0.098129 C\n0.435024 0.306323 0.901871 C\n0.840316 0.062057 0.099047 C\n0.159684 0.937943 0.900953 C\n0.360248 0.957716 0.270694 S\n0.639752 0.042284 0.729306 S\n0.380249 0.522054 0.378626 S\n0.619751 0.477946 0.621374 S\n0.169693 0.709742 0.161943 S\n0.830307 0.290258 0.838057 S\n0.205654 0.106706 0.096320 S\n0.794346 0.893294 0.903680 S\n0.886726 0.981731 0.417433 N\n0.113274 0.018269 0.582567 N\n0.256561 0.978221 0.353922 N\n0.743439 0.021779 0.646078 N\n0.914920 0.594949 0.325177 N\n0.085080 0.405051 0.674823 N\n0.556320 0.577148 0.395681 N\n0.443680 0.422852 0.604319 N\n0.745371 0.704188 0.087080 N\n0.254629 0.295812 0.912920 N\n0.368744 0.681156 0.104905 N\n0.631256 0.318844 0.895095 N\n0.955994 0.134926 0.096854 N\n0.044006 0.865074 0.903146 N\n0.723389 0.002195 0.101992 N\n0.276611 0.997805 0.898008 N\n0.568844 0.767615 0.554127 Cl\n0.431156 0.232385 0.445873 Cl\n0.088477 0.379128 0.159377 Cl\n0.911523 0.620872 0.840623 Cl\n0.758255 0.712501 0.514121 O\n0.241745 0.287499 0.485879 O\n0.571463 0.531248 0.686125 O\n0.428537 0.468752 0.313875 O\n0.611611 0.859031 0.578531 O\n0.388389 0.140969 0.421469 O\n0.379440 0.794455 0.506452 O\n0.620560 0.205545 0.493548 O\n0.866222 0.377150 0.191642 O\n0.133778 0.622850 0.808358 O\n0.121693 0.482450 0.100146 O\n0.878307 0.517550 0.899854 O\n0.292054 0.201023 0.096818 O\n0.707946 0.798977 0.903182 O\n0.242359 0.338194 0.222363 O\n0.757641 0.661806 0.777637 O\n",
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"formula_full": "Te2 C8 S8 N16 Cl4 O16",
"formula_reduced": "TeC4S4N8(ClO4)2",
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"energy": -329.10938768999995,
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{
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"structure_string": "K10 Mo6 H4 S8 O4 F22\n1.0\n4.522221 -7.626863 0.000000\n4.522221 7.626863 0.000000\n0.000000 0.000000 15.173939\nK Mo H S O F\n10 6 4 8 4 22\ndirect\n0.616731 0.616731 0.646254 K\n0.383269 0.383269 0.146254 K\n0.522972 0.195839 0.942044 K\n0.195839 0.522972 0.942044 K\n0.477028 0.804161 0.442044 K\n0.804161 0.477028 0.442044 K\n0.153549 0.678963 0.652567 K\n0.678963 0.153549 0.652567 K\n0.846451 0.321037 0.152567 K\n0.321037 0.846451 0.152567 K\n0.058811 0.058811 0.998701 Mo\n0.941189 0.941189 0.498701 Mo\n0.674286 0.860286 0.986162 Mo\n0.860286 0.674286 0.986162 Mo\n0.325714 0.139714 0.486162 Mo\n0.139714 0.325714 0.486162 Mo\n0.473990 0.855288 0.817823 H\n0.855288 0.473990 0.817823 H\n0.526010 0.144712 0.317823 H\n0.144712 0.526010 0.317823 H\n0.854457 0.854457 0.102899 S\n0.145543 0.145543 0.602899 S\n0.655827 0.655827 0.884931 S\n0.344173 0.344173 0.384931 S\n0.871852 0.099929 0.902787 S\n0.099929 0.871852 0.902787 S\n0.128148 0.900071 0.402787 S\n0.900071 0.128148 0.402787 S\n0.313396 0.394475 0.767329 O\n0.394475 0.313396 0.767329 O\n0.686604 0.605525 0.267329 O\n0.605525 0.686604 0.267329 O\n0.269900 0.269900 0.943904 F\n0.730100 0.730100 0.443904 F\n0.746437 0.925689 0.581406 F\n0.925689 0.746437 0.581406 F\n0.253563 0.074311 0.081406 F\n0.074311 0.253563 0.081406 F\n0.618855 0.026263 0.060245 F\n0.026263 0.618855 0.060245 F\n0.381145 0.973737 0.560245 F\n0.973737 0.381145 0.560245 F\n0.457561 0.681944 0.055703 F\n0.681944 0.457561 0.055703 F\n0.542439 0.318056 0.555703 F\n0.318056 0.542439 0.555703 F\n0.473912 0.871947 0.903882 F\n0.871947 0.473912 0.903882 F\n0.526088 0.128053 0.403882 F\n0.128053 0.526088 0.403882 F\n0.466301 0.841379 0.749703 F\n0.841379 0.466301 0.749703 F\n0.533699 0.158621 0.249703 F\n0.158621 0.533699 0.249703 F\n",
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"formula_full": "K10 Mo6 H4 S8 O4 F22",
"formula_reduced": "K5Mo3H2S4O2F11",
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"energy": -293.58228091,
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},
{
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{
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}