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{
"id": "mp-699455",
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"structure_string": "Al6 P6 H18 C6 N2 O28\n1.0\n6.319435 6.580156 0.000000\n-6.319435 6.580156 0.000000\n0.000000 0.891977 8.735771\nAl P H C N O\n6 6 18 6 2 28\ndirect\n0.601742 0.562238 0.707547 Al\n0.562238 0.601742 0.207547 Al\n0.081744 0.815830 0.918589 Al\n0.815830 0.081744 0.418589 Al\n0.109760 0.326011 0.908343 Al\n0.326011 0.109760 0.408343 Al\n0.840318 0.561783 0.958179 P\n0.561783 0.840318 0.458179 P\n0.330226 0.578500 0.957421 P\n0.578500 0.330226 0.457421 P\n0.053789 0.080560 0.675923 P\n0.080560 0.053789 0.175923 P\n0.691673 0.923359 0.844845 H\n0.923359 0.691673 0.344845 H\n0.503724 0.877826 0.894987 H\n0.877826 0.503724 0.394987 H\n0.952176 0.401271 0.609290 H\n0.401271 0.952176 0.109290 H\n0.783326 0.144437 0.934441 H\n0.633120 0.271935 0.907609 H\n0.220467 0.686668 0.596448 H\n0.144437 0.783326 0.434441 H\n0.271935 0.633120 0.407609 H\n0.686668 0.220467 0.096448 H\n0.545252 0.032098 0.764762 H\n0.032098 0.545252 0.264762 H\n0.377570 0.328156 0.806865 H\n0.328156 0.377570 0.306865 H\n0.305577 0.200184 0.727466 H\n0.200184 0.305577 0.227466 H\n0.579213 0.967871 0.867924 C\n0.967871 0.579213 0.367924 C\n0.675612 0.181411 0.983485 C\n0.181411 0.675612 0.483485 C\n0.044210 0.474818 0.612344 C\n0.474818 0.044210 0.112344 C\n0.574803 0.060709 0.996319 N\n0.060709 0.574803 0.496319 N\n0.935428 0.697827 0.953785 O\n0.697827 0.935428 0.453785 O\n0.931487 0.419417 0.974842 O\n0.758781 0.569703 0.808295 O\n0.419417 0.931487 0.474842 O\n0.569703 0.758781 0.308295 O\n0.572423 0.724233 0.594991 O\n0.724233 0.572423 0.094991 O\n0.621620 0.409968 0.596122 O\n0.925026 0.094768 0.570769 O\n0.252253 0.718782 0.889877 O\n0.448081 0.521193 0.835855 O\n0.053350 0.921449 0.749870 O\n0.409968 0.621620 0.096122 O\n0.094768 0.925026 0.070769 O\n0.718782 0.252253 0.389877 O\n0.521193 0.448081 0.335855 O\n0.921449 0.053350 0.249870 O\n0.456389 0.224029 0.506270 O\n0.224029 0.456389 0.006270 O\n0.310111 0.246297 0.826147 O\n0.246297 0.310111 0.326147 O\n0.202881 0.109647 0.587885 O\n0.109647 0.202881 0.087885 O\n0.024777 0.190181 0.799453 O\n0.190181 0.024777 0.299453 O\n0.127457 0.462730 0.722787 O\n0.462730 0.127457 0.222787 O\n",
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"formula_full": "Al6 P6 H18 C6 N2 O28",
"formula_reduced": "Al3P3H9C3NO14",
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"updated_at": "2021-11-28T01:34:38.252000Z",
"spacegroup": 9
},
{
"id": "mp-1202149",
"created_at": "2022-09-04T14:40:59.388326Z",
"structure_string": "Ag4 H12 Pd2 S4 N4 O12\n1.0\n0.000000 -5.922286 0.000000\n-6.926011 0.000000 2.294223\n0.011450 0.000000 -10.769241\nAg H Pd S N O\n4 12 2 4 4 12\ndirect\n0.262056 0.558063 0.351201 Ag\n0.762056 0.441937 0.148799 Ag\n0.737944 0.441937 0.648799 Ag\n0.237944 0.558063 0.851201 Ag\n0.806694 0.150549 0.387667 H\n0.306694 0.849451 0.112333 H\n0.193306 0.849451 0.612333 H\n0.693306 0.150549 0.887667 H\n0.672973 0.976381 0.272212 H\n0.172973 0.023619 0.227788 H\n0.327027 0.023619 0.727788 H\n0.827027 0.976381 0.772212 H\n0.555407 0.193415 0.331465 H\n0.055407 0.806585 0.168535 H\n0.444593 0.806585 0.668535 H\n0.944593 0.193415 0.831465 H\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.765035 0.753340 0.463020 S\n0.265035 0.246660 0.036980 S\n0.234965 0.246660 0.536980 S\n0.734965 0.753340 0.963020 S\n0.651023 0.092061 0.355377 N\n0.151023 0.907939 0.144623 N\n0.348977 0.907939 0.644623 N\n0.848977 0.092061 0.855377 N\n0.652569 0.563439 0.385483 O\n0.152569 0.436561 0.114517 O\n0.347431 0.436561 0.614517 O\n0.847431 0.563439 0.885483 O\n0.966872 0.782955 0.386255 O\n0.466872 0.217045 0.113745 O\n0.033128 0.217045 0.613745 O\n0.533128 0.782955 0.886255 O\n0.840495 0.738004 0.593449 O\n0.340495 0.261996 0.906551 O\n0.159505 0.261996 0.406551 O\n0.659505 0.738004 0.093449 O\n",
"nsites": 38,
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"formula_full": "Ag4 H12 Pd2 S4 N4 O12",
"formula_reduced": "Ag2H6PdS2(NO3)2",
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"energy": -207.55196284,
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"updated_at": "2021-11-28T01:35:20.699000Z",
"spacegroup": 14
},
{
"id": "mp-23660",
"created_at": "2022-09-04T14:41:00.392992Z",
"structure_string": "K2 Na44 C4 S18 Cl2 O84\n1.0\n5.306620 -9.191336 0.000000\n5.306620 9.191336 0.000000\n0.000000 0.000000 21.495022\nK Na C S Cl O\n2 44 4 18 2 84\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.666667 0.333333 0.375187 Na\n0.333333 0.666667 0.875187 Na\n0.333333 0.666667 0.624813 Na\n0.666667 0.333333 0.124813 Na\n0.000000 0.000000 0.326375 Na\n0.000000 0.000000 0.826375 Na\n0.000000 0.000000 0.673625 Na\n0.000000 0.000000 0.173625 Na\n0.349164 0.147924 0.250000 Na\n0.201241 0.349164 0.750000 Na\n0.147924 0.798759 0.750000 Na\n0.852076 0.201241 0.250000 Na\n0.798759 0.650836 0.250000 Na\n0.650836 0.852076 0.750000 Na\n0.178491 0.361123 0.425865 Na\n0.817368 0.178491 0.925865 Na\n0.361123 0.182632 0.925865 Na\n0.638877 0.817368 0.425865 Na\n0.182632 0.821509 0.425865 Na\n0.821509 0.638877 0.925865 Na\n0.821509 0.638877 0.574135 Na\n0.182632 0.821509 0.074135 Na\n0.638877 0.817368 0.074135 Na\n0.361123 0.182632 0.574135 Na\n0.817368 0.178491 0.574135 Na\n0.178491 0.361123 0.074135 Na\n0.522089 0.054115 0.660925 Na\n0.467974 0.522089 0.160925 Na\n0.054115 0.532026 0.160925 Na\n0.945885 0.467974 0.660925 Na\n0.532026 0.477911 0.660925 Na\n0.477911 0.945885 0.160925 Na\n0.477911 0.945885 0.339075 Na\n0.532026 0.477911 0.839075 Na\n0.945885 0.467974 0.839075 Na\n0.054115 0.532026 0.339075 Na\n0.467974 0.522089 0.339075 Na\n0.522089 0.054115 0.839075 Na\n0.666667 0.333333 0.569754 C\n0.333333 0.666667 0.069754 C\n0.333333 0.666667 0.430246 C\n0.666667 0.333333 0.930246 C\n0.208971 0.357577 0.250000 S\n0.851394 0.208971 0.750000 S\n0.357577 0.148606 0.750000 S\n0.642423 0.851394 0.250000 S\n0.148606 0.791029 0.250000 S\n0.791029 0.642423 0.750000 S\n0.339651 0.168595 0.408872 S\n0.171056 0.339651 0.908872 S\n0.168595 0.828944 0.908872 S\n0.831405 0.171056 0.408872 S\n0.828944 0.660349 0.408872 S\n0.660349 0.831405 0.908872 S\n0.660349 0.831405 0.591128 S\n0.828944 0.660349 0.091128 S\n0.831405 0.171056 0.091128 S\n0.168595 0.828944 0.591128 S\n0.171056 0.339651 0.591128 S\n0.339651 0.168595 0.091128 S\n0.666667 0.333333 0.250000 Cl\n0.333333 0.666667 0.750000 Cl\n0.595651 0.403876 0.569953 O\n0.191775 0.595651 0.069953 O\n0.403876 0.808225 0.069953 O\n0.596124 0.191775 0.569953 O\n0.808225 0.404349 0.569953 O\n0.404349 0.596124 0.069953 O\n0.404349 0.596124 0.430047 O\n0.808225 0.404349 0.930047 O\n0.596124 0.191775 0.930047 O\n0.403876 0.808225 0.430047 O\n0.191775 0.595651 0.430047 O\n0.595651 0.403876 0.930047 O\n0.355748 0.367226 0.250000 O\n0.988522 0.355748 0.750000 O\n0.367226 0.011478 0.750000 O\n0.632774 0.988522 0.250000 O\n0.011478 0.644252 0.250000 O\n0.644252 0.632774 0.750000 O\n0.090734 0.201050 0.250000 O\n0.889684 0.090734 0.750000 O\n0.201050 0.110316 0.750000 O\n0.798950 0.889684 0.250000 O\n0.110316 0.909266 0.250000 O\n0.909266 0.798950 0.750000 O\n0.198896 0.431248 0.307129 O\n0.767648 0.198896 0.807129 O\n0.431248 0.232352 0.807129 O\n0.568752 0.767648 0.307129 O\n0.232352 0.801104 0.307129 O\n0.801104 0.568752 0.807129 O\n0.801104 0.568752 0.692871 O\n0.232352 0.801104 0.192871 O\n0.568752 0.767648 0.192871 O\n0.431248 0.232352 0.692871 O\n0.767648 0.198896 0.692871 O\n0.198896 0.431248 0.192871 O\n0.389873 0.113622 0.355950 O\n0.276252 0.389873 0.855950 O\n0.113622 0.723748 0.855950 O\n0.886378 0.276252 0.355950 O\n0.723748 0.610127 0.355950 O\n0.610127 0.886378 0.855950 O\n0.610127 0.886378 0.644050 O\n0.723748 0.610127 0.144050 O\n0.886378 0.276252 0.144050 O\n0.113622 0.723748 0.644050 O\n0.276252 0.389873 0.644050 O\n0.389873 0.113622 0.144050 O\n0.196100 0.155574 0.394315 O\n0.040525 0.196100 0.894315 O\n0.155574 0.959475 0.894315 O\n0.844426 0.040525 0.394315 O\n0.959475 0.803900 0.394315 O\n0.803900 0.844426 0.894315 O\n0.803900 0.844426 0.605685 O\n0.959475 0.803900 0.105685 O\n0.844426 0.040525 0.105685 O\n0.155574 0.959475 0.605685 O\n0.040525 0.196100 0.605685 O\n0.196100 0.155574 0.105685 O\n0.450275 0.325242 0.419409 O\n0.125034 0.450275 0.919409 O\n0.325242 0.874966 0.919409 O\n0.674758 0.125034 0.419409 O\n0.874966 0.549725 0.419409 O\n0.549725 0.674758 0.919409 O\n0.549725 0.674758 0.580591 O\n0.874966 0.549725 0.080591 O\n0.674758 0.125034 0.080591 O\n0.325242 0.874966 0.580591 O\n0.125034 0.450275 0.580591 O\n0.450275 0.325242 0.080591 O\n0.323597 0.079734 0.465663 O\n0.243863 0.323597 0.965663 O\n0.079734 0.756137 0.965663 O\n0.920266 0.243863 0.465663 O\n0.756137 0.676403 0.465663 O\n0.676403 0.920266 0.965663 O\n0.676403 0.920266 0.534337 O\n0.756137 0.676403 0.034337 O\n0.920266 0.243863 0.034337 O\n0.079734 0.756137 0.534337 O\n0.243863 0.323597 0.534337 O\n0.323597 0.079734 0.034337 O\n",
"nsites": 154,
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"elements": [
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"formula_full": "K2 Na44 C4 S18 Cl2 O84",
"formula_reduced": "KNa22C2S9ClO42",
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"energy": -929.50634448,
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"spacegroup": 176
},
{
"id": "mp-721128",
"created_at": "2022-09-04T14:41:01.133539Z",
"structure_string": "Ga12 P12 H24 C8 N4 O52\n1.0\n18.071603 0.000000 0.000000\n0.000000 8.950397 0.000000\n0.000000 5.802569 8.854783\nGa P H C N O\n12 12 24 8 4 52\ndirect\n0.789646 0.240709 0.173541 Ga\n0.710354 0.240709 0.673541 Ga\n0.210354 0.759291 0.826459 Ga\n0.289646 0.759291 0.326459 Ga\n0.606338 0.021009 0.340082 Ga\n0.893662 0.021009 0.840082 Ga\n0.393662 0.978991 0.659918 Ga\n0.106338 0.978991 0.159918 Ga\n0.830875 0.686067 0.307676 Ga\n0.669125 0.686067 0.807676 Ga\n0.169125 0.313933 0.692324 Ga\n0.330875 0.313933 0.192324 Ga\n0.927019 0.031077 0.126674 P\n0.572981 0.031077 0.626674 P\n0.072981 0.968923 0.873326 P\n0.427019 0.968923 0.373326 P\n0.710956 0.676980 0.521886 P\n0.789044 0.676980 0.021886 P\n0.289044 0.323020 0.478114 P\n0.210956 0.323020 0.978114 P\n0.653169 0.268980 0.996908 P\n0.846831 0.268980 0.496908 P\n0.346831 0.731020 0.003092 P\n0.153169 0.731020 0.503092 P\n0.721009 0.168992 0.394154 H\n0.778991 0.168992 0.894154 H\n0.278991 0.831008 0.605846 H\n0.221009 0.831008 0.105846 H\n0.966940 0.521089 0.105900 H\n0.533060 0.521089 0.605900 H\n0.033060 0.478911 0.894100 H\n0.466940 0.478911 0.394100 H\n0.065683 0.529546 0.113283 H\n0.434317 0.529546 0.613283 H\n0.934317 0.470454 0.886717 H\n0.565683 0.470454 0.386717 H\n0.010946 0.535586 0.250940 H\n0.489054 0.535586 0.750940 H\n0.989054 0.464414 0.749060 H\n0.510946 0.464414 0.249060 H\n0.010330 0.214537 0.227902 H\n0.489670 0.214537 0.727902 H\n0.989670 0.785463 0.772098 H\n0.510330 0.785463 0.272098 H\n0.916268 0.230317 0.347378 H\n0.583732 0.230317 0.847378 H\n0.083732 0.769683 0.652622 H\n0.416268 0.769683 0.152622 H\n0.044009 0.195692 0.419294 C\n0.455991 0.195692 0.919294 C\n0.955991 0.804308 0.580706 C\n0.544009 0.804308 0.080706 C\n0.015023 0.480331 0.181078 C\n0.484977 0.480331 0.681078 C\n0.984977 0.519669 0.818922 C\n0.515023 0.519669 0.318922 C\n0.019119 0.282244 0.281901 N\n0.480881 0.282244 0.781901 N\n0.980881 0.717756 0.718099 N\n0.519119 0.717756 0.218099 N\n0.713346 0.146192 0.313787 O\n0.786654 0.146192 0.813787 O\n0.286654 0.853808 0.686213 O\n0.213346 0.853808 0.186213 O\n0.873564 0.122057 0.178704 O\n0.626436 0.122057 0.678704 O\n0.126436 0.877943 0.821296 O\n0.373564 0.877943 0.321296 O\n0.736974 0.230431 0.020406 O\n0.763026 0.230431 0.520406 O\n0.263026 0.769569 0.979594 O\n0.236974 0.769569 0.479594 O\n0.804839 0.486075 0.062147 O\n0.695161 0.486075 0.562147 O\n0.195161 0.513925 0.937853 O\n0.304839 0.513925 0.437853 O\n0.862863 0.245336 0.360208 O\n0.637137 0.245336 0.860208 O\n0.137137 0.754664 0.639792 O\n0.362863 0.754664 0.139792 O\n0.911871 0.826738 0.214850 O\n0.588129 0.826738 0.714850 O\n0.088129 0.173262 0.785150 O\n0.411871 0.173262 0.285150 O\n0.779198 0.756445 0.415958 O\n0.720802 0.756445 0.915958 O\n0.220802 0.243555 0.584042 O\n0.279198 0.243555 0.084042 O\n0.867218 0.460308 0.447969 O\n0.632782 0.460308 0.947969 O\n0.132782 0.539692 0.552031 O\n0.367218 0.539692 0.052031 O\n0.772689 0.678522 0.165517 O\n0.727311 0.678522 0.665517 O\n0.227311 0.321478 0.834483 O\n0.272689 0.321478 0.334483 O\n0.605079 0.137424 0.129836 O\n0.894921 0.137424 0.629836 O\n0.394921 0.862576 0.870164 O\n0.105079 0.862576 0.370164 O\n0.583561 0.114408 0.455000 O\n0.916439 0.114408 0.955000 O\n0.416439 0.885592 0.545000 O\n0.083561 0.885592 0.045000 O\n0.005855 0.065817 0.157661 O\n0.494145 0.065817 0.657661 O\n0.994145 0.934183 0.842339 O\n0.505855 0.934183 0.342339 O\n0.641707 0.788344 0.439411 O\n0.858293 0.788344 0.939411 O\n0.358293 0.211656 0.560589 O\n0.141707 0.211656 0.060589 O\n",
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"elements": [
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],
"chemical_system": "C-Ga-H-N-O-P",
"density": 2.569957693414686,
"density_atomic": 0.07819898634968991,
"volume": 1432.2436290818252,
"volume_molar": 7.701047086557127,
"formula_full": "Ga12 P12 H24 C8 N4 O52",
"formula_reduced": "Ga3P3H6C2NO13",
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"formula_full": "Sr4 Re8 H32 C6 N12 O42",
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},
{
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{
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"structure_string": "Li4 P4 H16 N4 O12 F4\n1.0\n5.070609 0.000000 0.000000\n0.000000 5.526439 0.000000\n0.000000 0.036474 14.528363\nLi P H N O F\n4 4 16 4 12 4\ndirect\n0.445019 0.815314 0.745336 Li\n0.945019 0.184686 0.754664 Li\n0.554981 0.184686 0.254664 Li\n0.054981 0.815314 0.245336 Li\n0.440816 0.298161 0.855974 P\n0.940816 0.701839 0.644026 P\n0.559184 0.701839 0.144026 P\n0.059184 0.298161 0.355974 P\n0.520493 0.273518 0.516585 H\n0.020493 0.726482 0.983415 H\n0.479507 0.726482 0.483415 H\n0.979507 0.273518 0.016585 H\n0.274738 0.298316 0.597037 H\n0.774738 0.701684 0.902963 H\n0.725262 0.701684 0.402963 H\n0.225262 0.298316 0.097037 H\n0.506524 0.067094 0.601990 H\n0.006524 0.932906 0.898010 H\n0.493476 0.932906 0.398010 H\n0.993476 0.067094 0.101990 H\n0.590527 0.355394 0.624381 H\n0.090527 0.644606 0.875619 H\n0.409473 0.644606 0.375619 H\n0.909473 0.355394 0.124381 H\n0.470091 0.248112 0.584597 N\n0.970091 0.751888 0.915403 N\n0.529909 0.751888 0.415403 N\n0.029909 0.248112 0.084597 N\n0.579124 0.127071 0.789736 O\n0.079124 0.872929 0.710264 O\n0.420876 0.872929 0.210264 O\n0.920876 0.127071 0.289736 O\n0.495957 0.565821 0.839670 O\n0.995957 0.434179 0.660330 O\n0.504043 0.434179 0.160330 O\n0.004043 0.565821 0.339670 O\n0.149004 0.239561 0.871969 O\n0.649004 0.760439 0.628031 O\n0.850996 0.760439 0.128031 O\n0.350996 0.239561 0.371969 O\n0.578772 0.244723 0.955109 F\n0.078772 0.755277 0.544891 F\n0.421228 0.755277 0.044891 F\n0.921228 0.244723 0.455109 F\n",
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{
"id": "mp-1229204",
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"structure_string": "Ag8 Hg10 S10 I2 Br2 Cl4\n1.0\n0.000000 0.000000 -4.381347\n0.044729 -12.533400 0.000000\n-17.654175 0.063567 0.000000\nAg Hg S I Br Cl\n8 10 10 2 2 4\ndirect\n0.418669 0.313052 0.578223 Ag\n0.418669 0.686948 0.421777 Ag\n0.574068 0.187039 0.081151 Ag\n0.574068 0.812961 0.918849 Ag\n0.129780 0.104864 0.687210 Ag\n0.129780 0.895136 0.312790 Ag\n0.875285 0.392431 0.186342 Ag\n0.875285 0.607569 0.813658 Ag\n0.996364 0.579983 0.592473 Hg\n0.996364 0.420017 0.407527 Hg\n0.002865 0.922225 0.091777 Hg\n0.002865 0.077775 0.908223 Hg\n0.346055 0.500000 0.000000 Hg\n0.651053 0.000000 0.500000 Hg\n0.376093 0.327090 0.842128 Hg\n0.376093 0.672910 0.157872 Hg\n0.625743 0.171898 0.339466 Hg\n0.625743 0.828102 0.660534 Hg\n0.623031 0.640165 0.682811 S\n0.623031 0.359835 0.317189 S\n0.379710 0.862260 0.180198 S\n0.379710 0.137740 0.819802 S\n0.363351 0.516852 0.864464 S\n0.363351 0.483148 0.135536 S\n0.635690 0.983868 0.363892 S\n0.635690 0.016132 0.636108 S\n0.334030 0.500000 0.500000 S\n0.663464 0.000000 0.000000 S\n0.879038 0.328497 0.684255 I\n0.879038 0.671503 0.315745 I\n0.127503 0.175099 0.180513 Br\n0.127503 0.824901 0.819487 Br\n0.145022 0.192408 0.481167 Cl\n0.145022 0.807592 0.518833 Cl\n0.850488 0.305085 0.984785 Cl\n0.850488 0.694915 0.015215 Cl\n",
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],
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}
]
}