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{
"id": "mp-1200316",
"created_at": "2022-09-04T14:40:28.120842Z",
"structure_string": "Sn4 Hg1 B44 H124 C24 N8 Cl2\n1.0\n-7.898025 -7.898025 10.755277\n-7.898025 7.898025 -10.755277\n7.898025 -7.898025 -10.755277\nSn Hg B H C N Cl\n4 1 44 124 24 8 2\ndirect\n0.768362 0.947378 0.947378 Sn\n0.231638 0.179017 0.179017 Sn\n-0.000000 0.052622 0.820983 Sn\n-0.000000 0.820983 0.052622 Sn\n-0.000000 -0.000000 -0.000000 Hg\n0.669415 0.943010 0.026494 B\n0.330585 0.357079 0.273595 B\n0.083484 0.056990 0.726405 B\n0.916516 0.642921 0.973506 B\n0.916516 0.973506 0.642921 B\n0.083484 0.726405 0.056990 B\n0.669415 0.026494 0.943010 B\n0.330585 0.273595 0.357079 B\n0.605981 0.810089 0.945072 B\n0.394019 0.339091 0.204108 B\n0.134984 0.189911 0.795892 B\n0.865016 0.660909 0.054928 B\n0.865016 0.054928 0.660909 B\n0.134984 0.795892 0.189911 B\n0.605981 0.945072 0.810089 B\n0.394019 0.204108 0.339091 B\n0.566927 0.811402 0.811402 B\n0.433073 0.244475 0.244475 B\n0.000000 0.188598 0.755525 B\n0.000000 0.755525 0.188598 B\n0.457495 0.759769 0.839527 B\n0.542505 0.382032 0.302274 B\n0.079758 0.240231 0.697726 B\n0.920242 0.617968 0.160473 B\n0.920242 0.160473 0.617968 B\n0.079758 0.697726 0.240231 B\n0.457495 0.839527 0.759769 B\n0.542505 0.302274 0.382032 B\n0.518171 0.837641 0.966566 B\n0.481829 0.448395 0.319469 B\n0.128925 0.162359 0.680531 B\n0.871075 0.551605 0.033434 B\n0.871075 0.033434 0.551605 B\n0.128925 0.680531 0.162359 B\n0.518171 0.966566 0.837641 B\n0.481829 0.319469 0.448395 B\n0.555796 0.965368 0.965368 B\n0.444204 0.409572 0.409572 B\n-0.000000 0.034632 0.590428 B\n-0.000000 0.590428 0.034632 B\n0.425058 0.852949 0.852949 B\n0.574942 0.427891 0.427891 B\n-0.000000 0.147051 0.572109 B\n0.000000 0.572109 0.147051 B\n0.544652 0.269191 0.917630 H\n0.455348 0.372979 0.724540 H\n0.648439 0.730809 0.275460 H\n0.351561 0.627021 0.082370 H\n0.351561 0.082370 0.627021 H\n0.648439 0.275460 0.730809 H\n0.544652 0.917630 0.269191 H\n0.455348 0.724540 0.372979 H\n0.435656 0.160196 0.025700 H\n0.564344 0.590044 0.724540 H\n0.865504 0.839804 0.275460 H\n0.134496 0.409956 0.974300 H\n0.134496 0.974300 0.409956 H\n0.865504 0.275460 0.839804 H\n0.435656 0.025700 0.160196 H\n0.564344 0.724540 0.590044 H\n0.735746 0.978017 0.120699 H\n0.264254 0.384954 0.242271 H\n0.142683 0.021983 0.757729 H\n0.857317 0.615046 0.879301 H\n0.857317 0.879301 0.615046 H\n0.142683 0.757729 0.021983 H\n0.735746 0.120699 0.978017 H\n0.264254 0.242271 0.384954 H\n0.627020 0.749852 0.981168 H\n0.372980 0.354148 0.122832 H\n0.231316 0.250148 0.877168 H\n0.768684 0.645852 0.018832 H\n0.768684 0.018832 0.645852 H\n0.231316 0.877168 0.250148 H\n0.627020 0.981168 0.749852 H\n0.372980 0.122832 0.354148 H\n0.559701 0.751820 0.751820 H\n0.440299 0.192119 0.192119 H\n-0.000000 0.248180 0.807881 H\n0.000000 0.807881 0.248180 H\n0.380577 0.666970 0.802982 H\n0.619423 0.422404 0.286393 H\n0.136012 0.333030 0.713607 H\n0.863988 0.577596 0.197018 H\n0.863988 0.197018 0.577596 H\n0.136012 0.713607 0.333030 H\n0.380577 0.802982 0.666970 H\n0.619423 0.286393 0.422404 H\n0.484697 0.800178 0.020106 H\n0.515303 0.535408 0.315481 H\n0.219928 0.199822 0.684519 H\n0.780072 0.464592 0.979894 H\n0.780072 0.979894 0.464592 H\n0.219928 0.684519 0.199822 H\n0.484697 0.020106 0.800178 H\n0.515303 0.315481 0.535408 H\n0.548336 0.017543 0.017543 H\n0.451664 0.469207 0.469207 H\n-0.000000 0.982457 0.530793 H\n0.000000 0.530793 0.982457 H\n0.326601 0.826325 0.826325 H\n0.673399 0.499724 0.499724 H\n0.000000 0.173675 0.500276 H\n0.000000 0.500276 0.173675 H\n0.359024 0.162971 0.895939 H\n0.640976 0.536915 0.803947 H\n0.732968 0.837029 0.196053 H\n0.267032 0.463085 0.104061 H\n0.267032 0.104061 0.463085 H\n0.732968 0.196053 0.837029 H\n0.359024 0.895939 0.162971 H\n0.640976 0.803947 0.536915 H\n0.438733 0.101555 0.925186 H\n0.561267 0.486453 0.662822 H\n0.823631 0.898445 0.337178 H\n0.176369 0.513547 0.074814 H\n0.176369 0.074814 0.513547 H\n0.823631 0.337178 0.898445 H\n0.438733 0.925186 0.101555 H\n0.561267 0.662822 0.486453 H\n0.467469 0.348555 0.966305 H\n0.532531 0.498836 0.881085 H\n0.617751 0.651445 0.118915 H\n0.382249 0.501164 0.033695 H\n0.382249 0.033695 0.501164 H\n0.617751 0.118915 0.651445 H\n0.467469 0.966305 0.348555 H\n0.532531 0.881085 0.498836 H\n0.551476 0.353567 0.097893 H\n0.448524 0.546417 0.802092 H\n0.744326 0.646433 0.197908 H\n0.255674 0.453583 0.902107 H\n0.255674 0.902107 0.453583 H\n0.744326 0.197908 0.646433 H\n0.551476 0.097893 0.353567 H\n0.448524 0.802092 0.546417 H\n0.630083 0.429108 0.043678 H\n0.369917 0.413595 0.799025 H\n0.614569 0.570892 0.200975 H\n0.385431 0.586405 0.956322 H\n0.385431 0.956322 0.586405 H\n0.614569 0.200975 0.570892 H\n0.630083 0.043678 0.429108 H\n0.369917 0.799025 0.413595 H\n0.653257 0.206229 0.034418 H\n0.346743 0.381162 0.552972 H\n0.828189 0.793771 0.447028 H\n0.171811 0.618838 0.965582 H\n0.171811 0.965582 0.618838 H\n0.828189 0.447028 0.793771 H\n0.653257 0.034418 0.206229 H\n0.346743 0.552972 0.381162 H\n0.735422 0.348048 0.081632 H\n0.264578 0.346210 0.612626 H\n0.733584 0.651952 0.387374 H\n0.266416 0.653790 0.918368 H\n0.266416 0.918368 0.653790 H\n0.733584 0.387374 0.651952 H\n0.735422 0.081632 0.348048 H\n0.264578 0.612626 0.346210 H\n0.659442 0.272612 0.137011 H\n0.340558 0.477569 0.613170 H\n0.864399 0.727388 0.386830 H\n0.135601 0.522431 0.862989 H\n0.135601 0.862989 0.522431 H\n0.864399 0.386830 0.727388 H\n0.659442 0.137011 0.272612 H\n0.340558 0.613170 0.477569 H\n0.436372 0.164725 0.955744 C\n0.563628 0.519373 0.728354 C\n0.791019 0.835275 0.271646 C\n0.208981 0.480627 0.044256 C\n0.208981 0.044256 0.480627 C\n0.791019 0.271646 0.835275 C\n0.436372 0.955744 0.164725 C\n0.563628 0.728354 0.519373 C\n0.549323 0.356651 0.026383 C\n0.450677 0.477060 0.807328 C\n0.669731 0.643349 0.192672 C\n0.330269 0.522940 0.973617 C\n0.330269 0.973617 0.522940 C\n0.669731 0.192672 0.643349 C\n0.549323 0.026383 0.356651 C\n0.450677 0.807328 0.477060 C\n0.657384 0.273727 0.065477 C\n0.342616 0.408093 0.616342 C\n0.791750 0.726273 0.383658 C\n0.208250 0.591907 0.934523 C\n0.208250 0.934523 0.591907 C\n0.791750 0.383658 0.726273 C\n0.657384 0.065477 0.273727 C\n0.342616 0.616342 0.408093 C\n0.547302 0.266494 0.986137 N\n0.452698 0.438835 0.719192 N\n0.719642 0.733506 0.280808 N\n0.280358 0.561165 0.013863 N\n0.280358 0.013863 0.561165 N\n0.719642 0.280808 0.733506 N\n0.547302 0.986137 0.266494 N\n0.452698 0.719192 0.438835 N\n0.500000 0.250000 0.750000 Cl\n0.500000 0.750000 0.250000 Cl\n",
"nsites": 207,
"nelements": 7,
"elements": [
"Sn",
"Hg",
"B",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "B-C-Cl-H-Hg-N-Sn",
"density": 1.0811891857090015,
"density_atomic": 0.07713504654154345,
"volume": 2683.605044414069,
"volume_molar": 7.8072692375398915,
"formula_full": "Sn4 Hg1 B44 H124 C24 N8 Cl2",
"formula_reduced": "Sn4HgB44H124C24(N4Cl)2",
"formula_anonymous": "AB2C4D8E24F44G124",
"energy": -1058.6891647900002,
"energy_per_atom": -5.114440409613527,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1057.46116479,
"band_gap": 2.3413,
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"is_magnetic": false,
"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:35:01.503000Z",
"spacegroup": 121
},
{
"id": "mp-1196439",
"created_at": "2022-09-04T14:41:12.431735Z",
"structure_string": "Sn8 P4 H128 C44 N12 Cl8 O4\n1.0\n-0.000000 -13.199300 0.000000\n-13.410591 0.000000 0.000000\n0.000000 0.000000 -15.435763\nSn P H C N Cl O\n8 4 128 44 12 8 4\ndirect\n0.750000 0.288406 0.579232 Sn\n0.750000 0.788406 0.920768 Sn\n0.250000 0.711594 0.420768 Sn\n0.250000 0.211594 0.079232 Sn\n0.750000 0.558616 0.548938 Sn\n0.750000 0.058616 0.951062 Sn\n0.250000 0.441384 0.451062 Sn\n0.250000 0.941384 0.048938 Sn\n0.750000 0.076096 0.407198 P\n0.750000 0.576096 0.092802 P\n0.250000 0.923904 0.592802 P\n0.250000 0.423904 0.907198 P\n0.942064 0.280170 0.640700 H\n0.557936 0.780170 0.859300 H\n0.442064 0.719830 0.359300 H\n0.057936 0.219830 0.140700 H\n0.057936 0.719830 0.359300 H\n0.442064 0.219830 0.140700 H\n0.557936 0.280170 0.640700 H\n0.942064 0.780170 0.859300 H\n0.876541 0.168254 0.669481 H\n0.623459 0.668254 0.830519 H\n0.376541 0.831746 0.330519 H\n0.123459 0.331746 0.169481 H\n0.123459 0.831746 0.330519 H\n0.376541 0.331746 0.169481 H\n0.623459 0.168254 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C\n0.841449 0.437817 0.988913 C\n0.880502 0.977688 0.296985 C\n0.619498 0.477688 0.203015 C\n0.380502 0.022312 0.703015 C\n0.119498 0.522312 0.796985 C\n0.119498 0.022312 0.703015 C\n0.380502 0.522312 0.796985 C\n0.619498 0.977688 0.296985 C\n0.880502 0.477688 0.203015 C\n0.891269 0.221567 0.617087 C\n0.608731 0.721567 0.882913 C\n0.391269 0.778433 0.382913 C\n0.108731 0.278433 0.117087 C\n0.108731 0.778433 0.382913 C\n0.391269 0.278433 0.117087 C\n0.608731 0.221567 0.617087 C\n0.891269 0.721567 0.882913 C\n0.889797 0.614152 0.602158 C\n0.610203 0.114152 0.897842 C\n0.389797 0.385848 0.397842 C\n0.110203 0.885848 0.102158 C\n0.110203 0.385848 0.397842 C\n0.389797 0.885848 0.102158 C\n0.610203 0.614152 0.602158 C\n0.889797 0.114152 0.897842 C\n0.856967 0.064811 0.350249 N\n0.643033 0.564811 0.149751 N\n0.356967 0.935189 0.649751 N\n0.143033 0.435189 0.850249 N\n0.143033 0.935189 0.649751 N\n0.356967 0.435189 0.850249 N\n0.643033 0.064811 0.350249 N\n0.856967 0.564811 0.149751 N\n0.750000 0.974473 0.467871 N\n0.750000 0.474473 0.032129 N\n0.250000 0.025527 0.532129 N\n0.250000 0.525527 0.967871 N\n0.750000 0.412276 0.707878 Cl\n0.750000 0.912276 0.792122 Cl\n0.250000 0.587724 0.292122 Cl\n0.250000 0.087724 0.207878 Cl\n0.750000 0.660310 0.414923 Cl\n0.750000 0.160310 0.085077 Cl\n0.250000 0.339690 0.585077 Cl\n0.250000 0.839690 0.914923 Cl\n0.750000 0.177196 0.451083 O\n0.750000 0.677196 0.048917 O\n0.250000 0.822804 0.548917 O\n0.250000 0.322804 0.951083 O\n",
"nsites": 208,
"nelements": 7,
"elements": [
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"P",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-P-Sn",
"density": 1.3654621536703402,
"density_atomic": 0.07612659689243471,
"volume": 2732.290795737259,
"volume_molar": 7.910692196722203,
"formula_full": "Sn8 P4 H128 C44 N12 Cl8 O4",
"formula_reduced": "Sn2PH32C11N3Cl2O",
"formula_anonymous": "ABC2D2E3F11G32",
"energy": -1079.50377036,
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},
{
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0.332554 Tl\n0.676327 0.655480 0.832554 Tl\n0.667446 0.323673 0.155480 Tl\n0.167446 0.176327 0.844520 Tl\n0.332554 0.823673 0.344520 Tl\n0.832554 0.676327 0.655480 Tl\n0.844520 0.332554 0.676327 Tl\n0.155480 0.832554 0.823673 Tl\n0.655480 0.667446 0.176327 Tl\n0.344520 0.167446 0.323673 Tl\n0.676327 0.844520 0.332554 Tl\n0.823673 0.155480 0.832554 Tl\n0.176327 0.655480 0.667446 Tl\n0.323673 0.344520 0.167446 Tl\n0.332554 0.676327 0.844520 Tl\n0.832554 0.823673 0.155480 Tl\n0.667446 0.176327 0.655480 Tl\n0.167446 0.323673 0.344520 Tl\n0.013721 0.666172 0.480791 Tl\n0.986279 0.166172 0.019209 Tl\n0.486279 0.333828 0.980791 Tl\n0.513721 0.833828 0.519209 Tl\n0.480791 0.013721 0.666172 Tl\n0.019209 0.986279 0.166172 Tl\n0.980791 0.486279 0.333828 Tl\n0.519209 0.513721 0.833828 Tl\n0.666172 0.480791 0.013721 Tl\n0.166172 0.019209 0.986279 Tl\n0.333828 0.980791 0.486279 Tl\n0.833828 0.519209 0.513721 Tl\n0.986279 0.333828 0.519209 Tl\n0.013721 0.833828 0.980791 Tl\n0.513721 0.666172 0.019209 Tl\n0.486279 0.166172 0.480791 Tl\n0.519209 0.986279 0.333828 Tl\n0.980791 0.013721 0.833828 Tl\n0.019209 0.513721 0.666172 Tl\n0.480791 0.486279 0.166172 Tl\n0.333828 0.519209 0.986279 Tl\n0.833828 0.980791 0.013721 Tl\n0.666172 0.019209 0.513721 Tl\n0.166172 0.480791 0.486279 Tl\n0.323364 0.676636 0.176636 Pb\n0.676636 0.176636 0.323364 Pb\n0.176636 0.323364 0.676636 Pb\n0.823364 0.823364 0.823364 Pb\n0.676636 0.323364 0.823364 Pb\n0.323364 0.823364 0.676636 Pb\n0.823364 0.676636 0.323364 Pb\n0.176636 0.176636 0.176636 Pb\n0.145966 0.509118 0.298400 S\n0.854034 0.009118 0.201600 S\n0.354034 0.490882 0.798400 S\n0.645966 0.990882 0.701600 S\n0.298400 0.145966 0.509118 S\n0.201600 0.854034 0.009118 S\n0.798400 0.354034 0.490882 S\n0.701600 0.645966 0.990882 S\n0.509118 0.298400 0.145966 S\n0.009118 0.201600 0.854034 S\n0.490882 0.798400 0.354034 S\n0.990882 0.701600 0.645966 S\n0.854034 0.490882 0.701600 S\n0.145966 0.990882 0.798400 S\n0.645966 0.509118 0.201600 S\n0.354034 0.009118 0.298400 S\n0.701600 0.854034 0.490882 S\n0.798400 0.145966 0.990882 S\n0.201600 0.645966 0.509118 S\n0.298400 0.354034 0.009118 S\n0.490882 0.701600 0.854034 S\n0.990882 0.798400 0.145966 S\n0.509118 0.201600 0.645966 S\n0.009118 0.298400 0.354034 S\n0.001756 0.509514 0.144253 S\n0.998244 0.009514 0.355747 S\n0.498244 0.490486 0.644253 S\n0.501756 0.990486 0.855747 S\n0.144253 0.001756 0.509514 S\n0.355747 0.998244 0.009514 S\n0.644253 0.498244 0.490486 S\n0.855747 0.501756 0.990486 S\n0.509514 0.144253 0.001756 S\n0.009514 0.355747 0.998244 S\n0.490486 0.644253 0.498244 S\n0.990486 0.855747 0.501756 S\n0.998244 0.490486 0.855747 S\n0.001756 0.990486 0.644253 S\n0.501756 0.509514 0.355747 S\n0.498244 0.009514 0.144253 S\n0.855747 0.998244 0.490486 S\n0.644253 0.001756 0.990486 S\n0.355747 0.501756 0.509514 S\n0.144253 0.498244 0.009514 S\n0.490486 0.855747 0.998244 S\n0.990486 0.644253 0.001756 S\n0.509514 0.355747 0.501756 S\n0.009514 0.144253 0.498244 S\n0.291266 0.525206 0.155963 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S\n0.351370 0.865088 0.155206 S\n0.851370 0.634912 0.844794 S\n0.655206 0.351370 0.634912 S\n0.344794 0.851370 0.865088 S\n0.844794 0.648630 0.134912 S\n0.155206 0.148630 0.365088 S\n0.634912 0.655206 0.351370 S\n0.865088 0.344794 0.851370 S\n0.134912 0.844794 0.648630 S\n0.365088 0.155206 0.148630 S\n0.351370 0.634912 0.655206 S\n0.851370 0.865088 0.344794 S\n0.648630 0.134912 0.844794 S\n0.148630 0.365088 0.155206 S\n0.500000 0.500000 -0.000000 S\n0.500000 -0.000000 0.500000 S\n-0.000000 0.500000 0.500000 S\n-0.000000 0.000000 -0.000000 S\n",
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],
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"formula_full": "Hf28 Tl72 Pb8 S100",
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"updated_at": "2021-11-28T01:37:25.123000Z",
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},
{
"id": "mp-1197738",
"created_at": "2022-09-04T14:47:02.975001Z",
"structure_string": "Cu8 H96 C24 S24 Br8 N48\n1.0\n14.039196 0.000000 -0.000000\n0.000000 14.039196 0.000000\n0.000000 0.000000 14.108390\nCu H C S Br N\n8 96 24 24 8 48\ndirect\n0.527934 0.851848 0.333918 Cu\n0.472066 0.148152 0.833918 Cu\n0.351848 0.972066 0.583918 Cu\n0.648152 0.027934 0.083918 Cu\n0.148152 0.472066 0.166082 Cu\n0.851848 0.527934 0.666082 Cu\n0.972066 0.351848 0.416082 Cu\n0.027934 0.648152 0.916082 Cu\n0.745500 0.917365 0.539338 H\n0.254500 0.082635 0.039338 H\n0.417365 0.754500 0.789338 H\n0.582635 0.245500 0.289338 H\n0.082635 0.254500 0.960662 H\n0.917365 0.745500 0.460662 H\n0.754500 0.417365 0.210662 H\n0.245500 0.582635 0.710662 H\n0.681722 0.852509 0.450918 H\n0.318278 0.147491 0.950918 H\n0.352509 0.818278 0.700918 H\n0.647491 0.181722 0.200918 H\n0.147491 0.318278 0.049082 H\n0.852509 0.681722 0.549082 H\n0.818278 0.352509 0.299082 H\n0.181722 0.647491 0.799082 H\n0.669343 0.000123 0.649198 H\n0.330657 0.999877 0.149198 H\n0.500123 0.830657 0.899198 H\n0.499877 0.169343 0.399198 H\n0.999877 0.330657 0.850802 H\n0.000123 0.669343 0.350802 H\n0.830657 0.500123 0.100802 H\n0.169343 0.499877 0.600802 H\n0.543837 0.005564 0.654128 H\n0.456163 0.994436 0.154128 H\n0.505564 0.956163 0.904128 H\n0.494436 0.043837 0.404128 H\n0.994436 0.456163 0.845872 H\n0.005564 0.543837 0.345872 H\n0.956163 0.505564 0.095872 H\n0.043837 0.494436 0.595872 H\n0.361575 0.732570 0.021766 H\n0.638425 0.267430 0.521766 H\n0.232570 0.138425 0.271766 H\n0.767430 0.861575 0.771766 H\n0.267430 0.638425 0.478234 H\n0.732570 0.361575 0.978234 H\n0.138425 0.232570 0.728234 H\n0.861575 0.767430 0.228234 H\n0.281319 0.789162 0.099158 H\n0.718681 0.210838 0.599158 H\n0.289162 0.218681 0.349158 H\n0.710838 0.781319 0.849158 H\n0.210838 0.718681 0.400842 H\n0.789162 0.281319 0.900842 H\n0.218681 0.289162 0.650842 H\n0.781319 0.710838 0.150842 H\n0.512857 0.703070 0.065363 H\n0.487143 0.296930 0.565363 H\n0.203070 0.987143 0.315363 H\n0.796930 0.012857 0.815363 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H\n0.494817 0.630138 0.599893 H\n0.869862 0.994817 0.349893 H\n0.130138 0.005183 0.849893 H\n0.729762 0.569853 0.388968 H\n0.270238 0.430147 0.888968 H\n0.069853 0.770238 0.638968 H\n0.930147 0.229762 0.138968 H\n0.430147 0.270238 0.111032 H\n0.569853 0.729762 0.611032 H\n0.770238 0.069853 0.361032 H\n0.229762 0.930147 0.861032 H\n0.600481 0.928328 0.543975 C\n0.399519 0.071672 0.043975 C\n0.428328 0.899519 0.793975 C\n0.571672 0.100481 0.293975 C\n0.071672 0.399519 0.956025 C\n0.928328 0.600481 0.456025 C\n0.899519 0.428328 0.206025 C\n0.100481 0.571672 0.706025 C\n0.415103 0.767907 0.152486 C\n0.584897 0.232093 0.652486 C\n0.267907 0.084897 0.402486 C\n0.732093 0.915103 0.902486 C\n0.232093 0.584897 0.347514 C\n0.767907 0.415103 0.847514 C\n0.084897 0.267907 0.597514 C\n0.915103 0.732093 0.097514 C\n0.601143 0.632259 0.360574 C\n0.398857 0.367741 0.860574 C\n0.132259 0.898857 0.610574 C\n0.867741 0.101143 0.110574 C\n0.367741 0.398857 0.139426 C\n0.632259 0.601143 0.639426 C\n0.898857 0.132259 0.389426 C\n0.101143 0.867741 0.889426 C\n0.492349 0.897320 0.493058 S\n0.507651 0.102680 0.993058 S\n0.397320 0.007651 0.743058 S\n0.602680 0.992349 0.243058 S\n0.102680 0.507651 0.006942 S\n0.897320 0.492349 0.506942 S\n0.007651 0.397320 0.256942 S\n0.992349 0.602680 0.756942 S\n0.388418 0.817778 0.260536 S\n0.611582 0.182222 0.760536 S\n0.317778 0.111582 0.510536 S\n0.682222 0.888418 0.010536 S\n0.182222 0.611582 0.239464 S\n0.817778 0.388418 0.739464 S\n0.111582 0.317778 0.489464 S\n0.888418 0.682222 0.989464 S\n0.649075 0.740414 0.327256 S\n0.350925 0.259586 0.827256 S\n0.240414 0.850925 0.577256 S\n0.759586 0.149075 0.077256 S\n0.259586 0.350925 0.172744 S\n0.740414 0.649075 0.672744 S\n0.850925 0.240414 0.422744 S\n0.149075 0.759586 0.922744 S\n0.983244 0.853952 0.346749 Br\n0.016756 0.146048 0.846749 Br\n0.353952 0.516756 0.596749 Br\n0.646048 0.483244 0.096749 Br\n0.146048 0.016756 0.153251 Br\n0.853952 0.983244 0.653251 Br\n0.516756 0.353952 0.403251 Br\n0.483244 0.646048 0.903251 Br\n0.682762 0.899592 0.505965 N\n0.317238 0.100408 0.005965 N\n0.399592 0.817238 0.755965 N\n0.600408 0.182762 0.255965 N\n0.100408 0.317238 0.994035 N\n0.899592 0.682762 0.494035 N\n0.817238 0.399592 0.244035 N\n0.182762 0.600408 0.744035 N\n0.604383 0.981562 0.622055 N\n0.395617 0.018438 0.122055 N\n0.481562 0.895617 0.872055 N\n0.518438 0.104383 0.372055 N\n0.018438 0.395617 0.877945 N\n0.981562 0.604383 0.377945 N\n0.895617 0.481562 0.127945 N\n0.104383 0.518438 0.627945 N\n0.347144 0.763603 0.085585 N\n0.652856 0.236397 0.585585 N\n0.263603 0.152856 0.335585 N\n0.736397 0.847144 0.835585 N\n0.236397 0.652856 0.414415 N\n0.763603 0.347144 0.914415 N\n0.152856 0.263603 0.664415 N\n0.847144 0.736397 0.164415 N\n0.500399 0.731896 0.131245 N\n0.499601 0.268104 0.631245 N\n0.231896 0.999601 0.381245 N\n0.768104 0.000399 0.881245 N\n0.268104 0.499601 0.368755 N\n0.731896 0.500399 0.868755 N\n0.999601 0.231896 0.618755 N\n0.000399 0.768104 0.118755 N\n0.507581 0.615767 0.360116 N\n0.492419 0.384233 0.860116 N\n0.115767 0.992419 0.610116 N\n0.884233 0.007581 0.110116 N\n0.384233 0.492419 0.139884 N\n0.615767 0.507581 0.639884 N\n0.992419 0.115767 0.389884 N\n0.007581 0.884233 0.889884 N\n0.658377 0.560818 0.386821 N\n0.341623 0.439182 0.886821 N\n0.060818 0.841623 0.636821 N\n0.939182 0.158377 0.136821 N\n0.439182 0.341623 0.113179 N\n0.560818 0.658377 0.613179 N\n0.841623 0.060818 0.363179 N\n0.158377 0.939182 0.863179 N\n",
"nsites": 208,
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"elements": [
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"H",
"C",
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"Br",
"N"
],
"chemical_system": "Br-C-Cu-H-N-S",
"density": 1.7762383123946441,
"density_atomic": 0.07479996662573686,
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"volume_molar": 8.050993913047986,
"formula_full": "Cu8 H96 C24 S24 Br8 N48",
"formula_reduced": "CuH12C3S3BrN6",
"formula_anonymous": "ABC3D3E6F12",
"energy": -1180.32112607,
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},
{
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0.172979 H\n0.530241 0.202195 0.723050 H\n0.469759 0.702195 0.776950 H\n0.469759 0.797805 0.276950 H\n0.530241 0.297805 0.223050 H\n0.574281 0.299357 0.721973 H\n0.425719 0.799357 0.778027 H\n0.425719 0.700643 0.278027 H\n0.574281 0.200643 0.221973 H\n0.721188 0.247538 0.673393 H\n0.278812 0.747538 0.826607 H\n0.278812 0.752462 0.326607 H\n0.721188 0.252462 0.173393 H\n0.669488 0.152013 0.667181 H\n0.330512 0.652013 0.832819 H\n0.330512 0.847987 0.332819 H\n0.669488 0.347987 0.167181 H\n0.700553 0.196369 0.582579 H\n0.299447 0.696369 0.917421 H\n0.299447 0.803631 0.417421 H\n0.700553 0.303631 0.082579 H\n0.181116 0.267582 0.417928 H\n0.818884 0.767582 0.082072 H\n0.818884 0.732418 0.582072 H\n0.181116 0.232418 0.917928 H\n0.123250 0.228032 0.493383 H\n0.876750 0.728032 0.006617 H\n0.876750 0.771968 0.506617 H\n0.123250 0.271968 0.993383 H\n0.219401 0.174627 0.457067 H\n0.780599 0.674627 0.042933 H\n0.780599 0.825373 0.542933 H\n0.219401 0.325373 0.957067 H\n0.148326 0.214346 0.291584 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H\n0.984201 0.882148 0.530838 H\n0.015799 0.382148 0.969162 H\n0.494961 0.181430 0.566776 C\n0.505039 0.681430 0.933224 C\n0.505039 0.818570 0.433224 C\n0.494961 0.318570 0.066776 C\n0.566543 0.311958 0.570145 C\n0.433457 0.811958 0.929855 C\n0.433457 0.688042 0.429855 C\n0.566543 0.188042 0.070145 C\n0.526145 0.255053 0.688662 C\n0.473855 0.755053 0.811338 C\n0.473855 0.744947 0.311338 C\n0.526145 0.244947 0.188662 C\n0.671886 0.206136 0.636176 C\n0.328114 0.706136 0.863824 C\n0.328114 0.793864 0.363824 C\n0.671886 0.293864 0.136176 C\n0.155089 0.214994 0.441871 C\n0.844911 0.714994 0.058129 C\n0.844911 0.785006 0.558129 C\n0.155089 0.285006 0.941871 C\n0.114880 0.161615 0.309701 C\n0.885120 0.661615 0.190299 C\n0.885120 0.838385 0.690299 C\n0.114880 0.338385 0.809701 C\n0.982886 0.232307 0.360702 C\n0.017114 0.732307 0.139298 C\n0.017114 0.767693 0.639298 C\n0.982886 0.267693 0.860702 C\n0.038294 0.105124 0.413728 C\n0.961706 0.605124 0.086272 C\n0.961706 0.894876 0.586272 C\n0.038294 0.394876 0.913728 C\n0.967594 0.063539 0.086053 Se\n0.032406 0.563539 0.413947 Se\n0.032406 0.936461 0.913947 Se\n0.967594 0.436461 0.586053 Se\n0.117097 0.067684 0.040253 Se\n0.882903 0.567684 0.459747 Se\n0.882903 0.932316 0.959747 Se\n0.117097 0.432316 0.540253 Se\n0.684288 0.921726 0.179110 Se\n0.315712 0.421726 0.320890 Se\n0.315712 0.078274 0.820890 Se\n0.684288 0.578274 0.679110 Se\n0.719272 0.041547 0.370664 Se\n0.280728 0.541547 0.129336 Se\n0.280728 0.958453 0.629336 Se\n0.719272 0.458453 0.870664 Se\n0.955979 0.912124 0.294872 Se\n0.044021 0.412124 0.205128 Se\n0.044021 0.087876 0.705128 Se\n0.955979 0.587876 0.794872 Se\n0.527744 0.995087 0.253078 Se\n0.472256 0.495087 0.246922 Se\n0.472256 0.004913 0.746922 Se\n0.527744 0.504913 0.753078 Se\n0.853053 0.156424 0.009565 Br\n0.146947 0.656424 0.490435 Br\n0.146947 0.843576 0.990435 Br\n0.853053 0.343576 0.509565 Br\n0.217428 0.163883 0.121282 Br\n0.782572 0.663883 0.378718 Br\n0.782572 0.836117 0.878718 Br\n0.217428 0.336117 0.621282 Br\n0.647738 0.964104 0.045461 Br\n0.352262 0.464104 0.454539 Br\n0.352262 0.035896 0.954539 Br\n0.647738 0.535896 0.545461 Br\n0.613684 0.792658 0.153479 Br\n0.386316 0.292658 0.346521 Br\n0.386316 0.207342 0.846521 Br\n0.613684 0.707342 0.653479 Br\n0.796640 0.057316 0.228694 Br\n0.203360 0.557316 0.271306 Br\n0.203360 0.942684 0.771306 Br\n0.796640 0.442684 0.728694 Br\n0.767181 0.888309 0.343651 Br\n0.232819 0.388309 0.156349 Br\n0.232819 0.111691 0.656349 Br\n0.767181 0.611691 0.843651 Br\n0.672157 0.006510 0.493390 Br\n0.327843 0.506510 0.006610 Br\n0.327843 0.993490 0.506610 Br\n0.672157 0.493490 0.993390 Br\n0.696580 0.181100 0.387194 Br\n0.303420 0.681100 0.112806 Br\n0.303420 0.818900 0.612806 Br\n0.696580 0.318900 0.887194 Br\n0.040746 0.810096 0.373057 Br\n0.959254 0.310096 0.126943 Br\n0.959254 0.189904 0.626943 Br\n0.040746 0.689904 0.873057 Br\n0.099581 0.945993 0.231491 Br\n0.900419 0.445993 0.268509 Br\n0.900419 0.054007 0.768509 Br\n0.099581 0.554007 0.731491 Br\n0.417238 0.064528 0.328838 Br\n0.582762 0.564528 0.171162 Br\n0.582762 0.935472 0.671162 Br\n0.417238 0.435472 0.828838 Br\n0.385055 0.945458 0.154545 Br\n0.614945 0.445458 0.345455 Br\n0.614945 0.054542 0.845455 Br\n0.385055 0.554542 0.654545 Br\n0.564791 0.238718 0.615280 N\n0.435209 0.738718 0.884720 N\n0.435209 0.761282 0.384720 N\n0.564791 0.261282 0.115280 N\n0.072748 0.178441 0.381464 N\n0.927252 0.678441 0.118536 N\n0.927252 0.821559 0.618536 N\n0.072748 0.321559 0.881464 N\n",
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},
{
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O\n0.112784 0.554567 0.313013 O\n0.387216 0.054567 0.186987 O\n0.887216 0.445433 0.813013 O\n0.612784 0.945433 0.686987 O\n0.887216 0.445433 0.686987 O\n0.612784 0.945433 0.813013 O\n0.112784 0.554567 0.186987 O\n0.387216 0.054567 0.313013 O\n0.361162 0.374252 0.324500 O\n0.138838 0.874252 0.175500 O\n0.638838 0.625748 0.824500 O\n0.861162 0.125748 0.675500 O\n0.638838 0.625748 0.675500 O\n0.861162 0.125748 0.824500 O\n0.361162 0.374252 0.175500 O\n0.138838 0.874252 0.324500 O\n",
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"elements": [
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"updated_at": "2021-11-28T01:38:26.800000Z",
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},
{
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}