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{
"id": "mp-1202805",
"created_at": "2022-09-04T14:39:34.269407Z",
"structure_string": "Na8 U2 C6 O22\n1.0\n8.146422 4.694250 0.000000\n-8.146422 4.694250 0.000000\n0.000000 0.004755 6.610289\nNa U C O\n8 2 6 22\ndirect\n0.565638 0.561223 0.425953 Na\n0.561223 0.565638 0.925953 Na\n0.000443 0.695042 0.642390 Na\n0.695042 0.000443 0.142390 Na\n0.433694 0.870600 0.698783 Na\n0.870600 0.433694 0.198783 Na\n0.256934 0.128786 0.705026 Na\n0.128786 0.256934 0.205026 Na\n0.230418 0.896634 0.177395 U\n0.896634 0.230418 0.677395 U\n0.233409 0.489560 0.653256 C\n0.489560 0.233409 0.153256 C\n0.638134 0.308524 0.663072 C\n0.308524 0.638134 0.163072 C\n0.820739 0.894595 0.708183 C\n0.894595 0.820739 0.208183 C\n0.186733 0.332156 0.635127 O\n0.332156 0.186733 0.135127 O\n0.795120 0.418239 0.638992 O\n0.418239 0.795120 0.138992 O\n0.382863 0.601532 0.654171 O\n0.601532 0.382863 0.154171 O\n0.526525 0.346131 0.659740 O\n0.346131 0.526525 0.159740 O\n0.710197 0.940438 0.734163 O\n0.940438 0.710197 0.234163 O\n0.110785 0.517410 0.670445 O\n0.517410 0.110785 0.170445 O\n0.970221 0.017286 0.678945 O\n0.017286 0.970221 0.178945 O\n0.784415 0.745689 0.710553 O\n0.745689 0.784415 0.210553 O\n0.609644 0.158532 0.691159 O\n0.158532 0.609644 0.191159 O\n0.212070 0.881417 0.896413 O\n0.881417 0.212070 0.396413 O\n0.247311 0.910472 0.458215 O\n0.910472 0.247311 0.958215 O\n",
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{
"id": "mp-1189153",
"created_at": "2022-09-04T14:39:40.922397Z",
"structure_string": "K4 Hg2 S2 Cl4 O8\n1.0\n6.093616 0.158365 0.211348\n2.577511 6.714418 1.688195\n0.060979 0.064613 10.764461\nK Hg S Cl O\n4 2 2 4 8\ndirect\n0.009085 0.531587 0.763508 K\n0.990915 0.468413 0.236492 K\n0.706631 0.191568 0.596000 K\n0.293369 0.808432 0.404000 K\n0.332009 0.827907 0.946275 Hg\n0.667991 0.172093 0.053725 Hg\n0.295152 0.950770 0.707445 S\n0.704848 0.049230 0.292555 S\n0.161615 0.177529 0.040039 Cl\n0.838385 0.822471 0.959961 Cl\n0.432980 0.597658 0.162102 Cl\n0.567020 0.402342 0.837898 Cl\n0.151964 0.858603 0.654646 O\n0.848036 0.141397 0.345354 O\n0.540633 0.887584 0.663435 O\n0.459367 0.112416 0.336565 O\n0.172989 0.174228 0.680486 O\n0.827011 0.825772 0.319514 O\n0.749912 0.601513 0.532856 O\n0.250088 0.398487 0.467144 O\n",
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"formula_full": "K4 Hg2 S2 Cl4 O8",
"formula_reduced": "K2HgS(ClO2)2",
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{
"id": "mp-29589",
"created_at": "2022-09-04T14:39:40.929845Z",
"structure_string": "Ta6 Se16 Br12\n1.0\n7.730344 0.000000 0.000000\n1.455725 11.455978 0.000000\n2.327578 3.887348 12.227640\nTa Se Br\n6 16 12\ndirect\n0.399353 0.500256 0.245524 Ta\n0.600647 0.499744 0.754476 Ta\n0.997600 0.002314 0.123621 Ta\n0.002400 0.997686 0.876379 Ta\n0.998583 0.001552 0.374887 Ta\n0.001417 0.998448 0.625113 Ta\n0.786493 0.887495 0.311534 Se\n0.213507 0.112505 0.688466 Se\n0.240390 0.896066 0.245993 Se\n0.759610 0.103934 0.754007 Se\n0.212122 0.116206 0.203106 Se\n0.787878 0.883794 0.796894 Se\n0.998098 0.804740 0.058057 Se\n0.001902 0.195260 0.941943 Se\n0.741582 0.942465 0.042823 Se\n0.258418 0.057535 0.957177 Se\n0.273416 0.953721 0.482704 Se\n0.726584 0.046279 0.517296 Se\n0.060177 0.806347 0.546617 Se\n0.251463 0.894188 0.760709 Se\n0.939823 0.193653 0.453383 Se\n0.748537 0.105812 0.239291 Se\n0.808487 0.577056 0.844983 Br\n0.191513 0.422944 0.155017 Br\n0.332520 0.597430 0.845731 Br\n0.639061 0.695625 0.594661 Br\n0.596770 0.577214 0.337770 Br\n0.403230 0.422786 0.662230 Br\n0.135274 0.606221 0.337692 Br\n0.864726 0.393779 0.662308 Br\n0.419913 0.691925 0.079924 Br\n0.580087 0.308075 0.920076 Br\n0.360939 0.304375 0.405339 Br\n0.667480 0.402570 0.154269 Br\n",
"nsites": 34,
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"elements": [
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"volume": 1082.8633008244835,
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"formula_full": "Ta6 Se16 Br12",
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{
"id": "mp-615141",
"created_at": "2022-09-04T14:39:38.538114Z",
"structure_string": "Pb2 Cl4 O8\n1.0\n3.059884 -6.467105 0.000000\n3.059884 6.467105 0.000000\n0.000000 0.000000 6.113388\nPb Cl O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.825270 0.174730 0.500000 Cl\n0.325270 0.674730 0.000000 Cl\n0.674730 0.325270 0.000000 Cl\n0.174730 0.825270 0.500000 Cl\n0.258962 0.047562 0.651223 O\n0.952438 0.741038 0.348777 O\n0.758962 0.547562 0.848777 O\n0.241038 0.452438 0.848777 O\n0.547562 0.758962 0.151223 O\n0.047562 0.258962 0.348777 O\n0.741038 0.952438 0.651223 O\n0.452438 0.241038 0.151223 O\n",
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"elements": [
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"chemical_system": "Cl-O-Pb",
"density": 4.695803408553931,
"density_atomic": 0.05786303442045179,
"volume": 241.9506709287212,
"volume_molar": 10.407578552208564,
"formula_full": "Pb2 Cl4 O8",
"formula_reduced": "Pb(ClO2)2",
"formula_anonymous": "AB2C4",
"energy": -63.34772743,
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"updated_at": "2021-11-28T01:34:27.175000Z",
"spacegroup": 68
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{
"id": "mp-23774",
"created_at": "2022-09-04T14:39:34.329454Z",
"structure_string": "K4 Li2 Al2 H12\n1.0\n9.259302 -2.808995 0.000000\n9.259302 2.808995 0.000000\n8.407137 0.000000 4.790112\nK Li Al H\n4 2 2 12\ndirect\n0.127114 0.127114 0.127114 K\n0.872886 0.872886 0.872886 K\n0.286593 0.286593 0.286593 K\n0.713407 0.713407 0.713407 K\n0.407740 0.407740 0.407740 Li\n0.592260 0.592260 0.592260 Li\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.188198 0.188198 0.735404 H\n0.735404 0.188198 0.188198 H\n0.188198 0.735404 0.188198 H\n0.811802 0.264596 0.811802 H\n0.811802 0.811802 0.264596 H\n0.264596 0.811802 0.811802 H\n0.395358 0.395358 0.827152 H\n0.827152 0.395358 0.395358 H\n0.172848 0.604642 0.604642 H\n0.604642 0.604642 0.172848 H\n0.604642 0.172848 0.604642 H\n0.395358 0.827152 0.395358 H\n",
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"density": 1.574960297385737,
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"volume": 249.175236436471,
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"formula_full": "K4 Li2 Al2 H12",
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{
"id": "mp-679985",
"created_at": "2022-09-04T14:39:42.685045Z",
"structure_string": "Ba6 In8 Cu6 O24\n1.0\n-6.167017 6.167017 4.313760\n6.167017 -6.167017 4.313760\n6.167017 6.167017 -4.313760\nBa In Cu O\n6 8 6 24\ndirect\n0.279573 0.779573 0.059147 Ba\n0.220427 0.279573 0.500000 Ba\n0.720427 0.220427 0.940853 Ba\n0.000000 0.000000 0.000000 Ba\n0.779573 0.720427 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.007116 0.250000 0.757116 In\n0.992884 0.750000 0.242884 In\n0.250000 0.492884 0.242884 In\n0.750000 0.507116 0.757116 In\n0.507116 0.750000 0.757116 In\n0.750000 0.992884 0.242884 In\n0.492884 0.250000 0.242884 In\n0.250000 0.007116 0.757116 In\n0.395159 0.104841 0.500000 Cu\n0.104841 0.604841 0.709683 Cu\n0.604841 0.895159 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.895159 0.395159 0.290317 Cu\n0.750000 0.250000 0.500000 Cu\n0.769162 0.498233 0.267395 O\n0.620192 0.620192 0.740384 O\n0.998233 0.269162 0.267395 O\n0.659909 0.159909 0.275149 O\n0.379808 0.379808 0.259616 O\n0.340091 0.840091 0.724851 O\n0.120192 0.120192 0.740384 O\n0.269162 0.001767 0.270930 O\n0.001767 0.730838 0.732605 O\n0.384760 0.659909 0.500000 O\n0.879808 0.879808 0.259616 O\n0.498233 0.230838 0.729070 O\n0.501767 0.769162 0.270930 O\n0.159909 0.884760 0.500000 O\n0.620192 0.879808 0.000000 O\n0.120192 0.379808 0.000000 O\n0.379808 0.120192 0.000000 O\n0.115240 0.615240 0.275149 O\n0.615240 0.340091 0.500000 O\n0.884760 0.384760 0.724851 O\n0.840091 0.115240 0.500000 O\n0.730838 0.998233 0.729070 O\n0.879808 0.620192 0.000000 O\n0.230838 0.501767 0.732605 O\n",
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"formula_full": "Ba6 In8 Cu6 O24",
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{
"id": "mp-1179977",
"created_at": "2022-09-04T14:39:41.767607Z",
"structure_string": "Nb4 O12\n1.0\n-3.975021 3.975021 3.975021\n3.975021 -3.975021 3.975021\n3.975021 3.975021 -3.975021\nNb O\n4 12\ndirect\n0.500000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.000000 0.500000 0.000000 Nb\n0.500000 0.500000 0.500000 Nb\n0.232933 0.966812 0.733878 O\n0.767067 0.033188 0.266122 O\n0.232933 0.499055 0.266122 O\n0.767067 0.500945 0.733878 O\n0.733878 0.232933 0.966812 O\n0.266122 0.767067 0.033188 O\n0.266122 0.232933 0.499055 O\n0.733878 0.767067 0.500945 O\n0.966812 0.733878 0.232933 O\n0.033188 0.266122 0.767067 O\n0.499055 0.266122 0.232933 O\n0.500945 0.733878 0.767067 O\n",
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"volume": 251.23391927853572,
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"formula_full": "Nb4 O12",
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{
"id": "mp-1105510",
"created_at": "2022-09-04T14:39:38.644779Z",
"structure_string": "Mn4 Cr2 Sb2 O12\n1.0\n5.306461 0.000676 -0.029397\n0.000719 5.456843 0.004658\n0.005970 0.006566 7.685541\nMn Cr Sb O\n4 2 2 12\ndirect\n0.987943 0.947565 0.252294 Mn\n0.012029 0.052397 0.747725 Mn\n0.488159 0.552032 0.752018 Mn\n0.511864 0.447977 0.247992 Mn\n0.000042 0.499956 0.499970 Cr\n0.499950 0.000008 0.999971 Cr\n0.499999 0.999988 0.499990 Sb\n0.999974 0.499994 0.000000 Sb\n0.189947 0.808527 0.561444 O\n0.689536 0.690659 0.061318 O\n0.810074 0.191457 0.438571 O\n0.310455 0.309398 0.938690 O\n0.187113 0.805460 0.933535 O\n0.686752 0.694403 0.433491 O\n0.812842 0.194543 0.066469 O\n0.313300 0.305586 0.566535 O\n0.620116 0.943075 0.748350 O\n0.120524 0.556872 0.248258 O\n0.379874 0.056958 0.251639 O\n0.879508 0.443143 0.751738 O\n",
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{
"id": "mp-1190935",
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"structure_string": "K4 Cu2 P4 O14\n1.0\n8.170204 0.000000 0.000000\n0.000000 8.170204 0.000000\n0.000000 0.000000 5.550857\nK Cu P O\n4 2 4 14\ndirect\n0.334146 0.834146 0.491495 K\n0.165854 0.334146 0.508505 K\n0.665854 0.165854 0.491495 K\n0.834146 0.665854 0.508505 K\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.366300 0.133700 0.978794 P\n0.133700 0.633700 0.021206 P\n0.633700 0.866300 0.978794 P\n0.866300 0.366300 0.021206 P\n0.500000 0.000000 0.875732 O\n0.000000 0.500000 0.124268 O\n0.577782 0.705349 0.857187 O\n0.922218 0.205349 0.142813 O\n0.422218 0.294651 0.857187 O\n0.077782 0.794651 0.142813 O\n0.705349 0.422218 0.142813 O\n0.794651 0.922218 0.857187 O\n0.294651 0.577782 0.142813 O\n0.205349 0.077782 0.857187 O\n0.365017 0.134983 0.250184 O\n0.134983 0.634983 0.749816 O\n0.634983 0.865017 0.250184 O\n0.865017 0.365017 0.749816 O\n",
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