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{
"id": "mp-1204271",
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"structure_string": "Hf28 Tl72 Pb8 S100\n1.0\n17.714951 0.000000 -0.000000\n0.000000 17.714951 0.000000\n-0.000000 -0.000000 17.714951\nHf Tl Pb S\n28 72 8 100\ndirect\n0.149975 0.512075 0.159344 Hf\n0.850025 0.012075 0.340656 Hf\n0.350025 0.487925 0.659344 Hf\n0.649975 0.987925 0.840656 Hf\n0.159344 0.149975 0.512075 Hf\n0.340656 0.850025 0.012075 Hf\n0.659344 0.350025 0.487925 Hf\n0.840656 0.649975 0.987925 Hf\n0.512075 0.159344 0.149975 Hf\n0.012075 0.340656 0.850025 Hf\n0.487925 0.659344 0.350025 Hf\n0.987925 0.840656 0.649975 Hf\n0.850025 0.487925 0.840656 Hf\n0.149975 0.987925 0.659344 Hf\n0.649975 0.512075 0.340656 Hf\n0.350025 0.012075 0.159344 Hf\n0.840656 0.850025 0.487925 Hf\n0.659344 0.149975 0.987925 Hf\n0.340656 0.649975 0.512075 Hf\n0.159344 0.350025 0.012075 Hf\n0.487925 0.840656 0.850025 Hf\n0.987925 0.659344 0.149975 Hf\n0.512075 0.340656 0.649975 Hf\n0.012075 0.159344 0.350025 Hf\n-0.000000 0.000000 0.500000 Hf\n-0.000000 0.500000 -0.000000 Hf\n0.500000 0.000000 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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",
"nsites": 208,
"nelements": 4,
"elements": [
"Hf",
"Tl",
"Pb",
"S"
],
"chemical_system": "Hf-Pb-S-Tl",
"density": 7.3411733606896785,
"density_atomic": 0.037414803506768686,
"volume": 5559.296869282525,
"volume_molar": 16.095609746849366,
"formula_full": "Hf28 Tl72 Pb8 S100",
"formula_reduced": "Hf7Tl18Pb2S25",
"formula_anonymous": "A2B7C18D25",
"energy": -1127.67504012,
"energy_per_atom": -5.421514615961538,
"energy_above_hull": null,
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"energy_uncorrected": -1077.37504012,
"band_gap": 1.4819,
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"is_magnetic": false,
"total_magnetization": 0.0003985,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.123000Z",
"spacegroup": 205
},
{
"id": "mp-1204663",
"created_at": "2022-09-04T14:39:40.546595Z",
"structure_string": "Hf8 H112 C32 N8 O8 F40\n1.0\n-0.000000 -9.842486 0.000000\n-10.043402 -0.000000 0.000000\n0.000000 0.000000 -20.026884\nHf H C N O F\n8 112 32 8 8 40\ndirect\n0.403812 0.961843 0.924625 Hf\n0.096188 0.461843 0.075375 Hf\n0.903812 0.038157 0.575375 Hf\n0.596188 0.538157 0.424625 Hf\n0.596188 0.038157 0.075375 Hf\n0.903812 0.538157 0.924625 Hf\n0.096188 0.961843 0.424625 Hf\n0.403812 0.461843 0.575375 Hf\n0.269577 0.737535 0.997911 H\n0.230423 0.237535 0.002089 H\n0.769577 0.262465 0.502089 H\n0.730423 0.762465 0.497911 H\n0.730423 0.262465 0.002089 H\n0.769577 0.762465 0.997911 H\n0.230423 0.737535 0.497911 H\n0.269577 0.237535 0.502089 H\n0.189427 0.760675 0.930870 H\n0.310573 0.260675 0.069130 H\n0.689427 0.239325 0.569130 H\n0.810573 0.739325 0.430870 H\n0.810573 0.239325 0.069130 H\n0.689427 0.739325 0.930870 H\n0.310573 0.760675 0.430870 H\n0.189427 0.260675 0.569130 H\n0.366934 0.585463 0.758227 H\n0.133066 0.085463 0.241773 H\n0.866934 0.414537 0.741773 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"formula_reduced": "HfH14C4NOF5",
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{
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{
"id": "mp-15380",
"created_at": "2022-09-04T14:41:26.862477Z",
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},
{
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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 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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",
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"elements": [
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"B",
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],
"chemical_system": "B-C-Cl-H-Hg-N-Sn",
"density": 1.0811891857090015,
"density_atomic": 0.07713504654154345,
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"formula_full": "Sn4 Hg1 B44 H124 C24 N8 Cl2",
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"updated_at": "2021-11-28T01:35:01.503000Z",
"spacegroup": 121
},
{
"id": "mp-1201733",
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"elements": [
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"formula_full": "Nd12 H80 N16 O98",
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"updated_at": "2021-11-28T01:34:54.954000Z",
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},
{
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{
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{
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