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{
"id": "mp-567256",
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"structure_string": "P8 H76 C24 I8 N4 Cl16\n1.0\n11.149847 0.000000 0.000000\n0.000000 12.560099 0.000000\n0.000000 5.826021 14.290845\nP H C I N Cl\n8 76 24 8 4 16\ndirect\n0.749417 0.896359 0.162475 P\n0.250583 0.103641 0.837525 P\n0.617310 0.683955 0.152976 P\n0.750583 0.896359 0.662475 P\n0.882690 0.683955 0.652976 P\n0.382690 0.316045 0.847024 P\n0.117310 0.316045 0.347024 P\n0.249417 0.103641 0.337525 P\n0.194507 0.340863 0.914318 H\n0.738862 0.528012 0.161924 H\n0.978354 0.600932 0.554634 H\n0.862913 0.897559 0.292037 H\n0.445328 0.133922 0.870629 H\n0.654983 0.753918 0.796579 H\n0.558586 0.277005 0.943105 H\n0.086993 0.387780 0.181421 H\n0.382405 0.969824 0.810196 H\n0.150797 0.931125 0.432920 H\n0.739741 0.092216 0.643600 H\n0.160479 0.059111 0.987496 H\n0.029273 0.483040 0.233554 H\n0.021646 0.399068 0.445366 H\n0.423079 0.257032 0.010695 H\n0.058586 0.722995 0.556895 H\n0.916793 0.824255 0.100881 H\n0.154983 0.246082 0.703421 H\n0.970727 0.516960 0.766446 H\n0.436732 0.031411 0.405696 H\n0.054672 0.133922 0.370629 H\n0.051684 0.646413 0.754486 H\n0.305493 0.340863 0.414318 H\n0.239741 0.907784 0.856400 H\n0.849203 0.068875 0.567080 H\n0.554672 0.866078 0.129371 H\n0.882405 0.030176 0.689804 H\n0.845017 0.753918 0.296579 H\n0.076921 0.257032 0.510695 H\n0.083207 0.175745 0.899119 H\n0.345017 0.246082 0.203421 H\n0.941414 0.277005 0.443105 H\n0.760259 0.092216 0.143600 H\n0.936732 0.968589 0.094304 H\n0.721521 0.825402 0.327792 H\n0.278479 0.174598 0.672208 H\n0.650797 0.068875 0.067080 H\n0.923079 0.742968 0.489305 H\n0.913007 0.612220 0.818579 H\n0.260259 0.907784 0.356400 H\n0.948316 0.353587 0.245514 H\n0.362913 0.102441 0.207963 H\n0.583207 0.824255 0.600881 H\n0.470727 0.483040 0.733554 H\n0.586993 0.612220 0.318579 H\n0.529273 0.516960 0.266446 H\n0.805493 0.659137 0.085682 H\n0.349203 0.931125 0.932920 H\n0.416793 0.175745 0.399119 H\n0.815425 0.616596 0.211532 H\n0.660479 0.940889 0.512504 H\n0.137087 0.102441 0.707963 H\n0.441414 0.722995 0.056895 H\n0.563268 0.968589 0.594304 H\n0.945328 0.866078 0.629371 H\n0.413007 0.387780 0.681421 H\n0.448316 0.646413 0.254486 H\n0.261138 0.471988 0.838076 H\n0.839521 0.940889 0.012504 H\n0.238862 0.471988 0.338076 H\n0.478354 0.399068 0.945366 H\n0.339521 0.059111 0.487496 H\n0.063268 0.031411 0.905696 H\n0.761138 0.528012 0.661924 H\n0.521646 0.600932 0.054634 H\n0.684575 0.616596 0.711532 H\n0.315425 0.383404 0.288468 H\n0.778479 0.825402 0.827792 H\n0.694507 0.659137 0.585682 H\n0.221521 0.174598 0.172208 H\n0.637087 0.897559 0.792037 H\n0.117595 0.969824 0.310196 H\n0.617595 0.030176 0.189804 H\n0.184575 0.383404 0.788468 H\n0.576921 0.742968 0.989305 H\n0.551684 0.353587 0.745514 H\n0.812377 0.035707 0.638340 C\n0.037512 0.392566 0.241434 C\n0.531096 0.688488 0.053693 C\n0.799390 0.836523 0.281362 C\n0.740859 0.617400 0.652834 C\n0.259141 0.382600 0.347166 C\n0.962488 0.607434 0.758566 C\n0.031096 0.311512 0.446307 C\n0.687623 0.035707 0.138340 C\n0.872223 0.907348 0.084962 C\n0.968904 0.688488 0.553693 C\n0.200610 0.163477 0.718638 C\n0.127777 0.092652 0.915038 C\n0.759141 0.617400 0.152834 C\n0.187623 0.964293 0.361660 C\n0.537512 0.607434 0.258566 C\n0.240859 0.382600 0.847166 C\n0.299390 0.163477 0.218638 C\n0.627777 0.907348 0.584962 C\n0.462488 0.392566 0.741434 C\n0.312377 0.964293 0.861660 C\n0.372223 0.092652 0.415038 C\n0.468904 0.311512 0.946307 C\n0.700610 0.836523 0.781362 C\n0.218306 0.801598 0.191320 I\n0.781694 0.198402 0.808680 I\n0.140003 0.647255 0.980556 I\n0.640003 0.352745 0.519444 I\n0.718306 0.198402 0.308680 I\n0.859997 0.352745 0.019444 I\n0.281694 0.801598 0.691320 I\n0.359997 0.647255 0.480556 I\n0.136112 0.179040 0.357732 N\n0.863888 0.820960 0.642268 N\n0.636112 0.820960 0.142268 N\n0.363888 0.179040 0.857732 N\n0.384479 0.951601 0.100717 Cl\n0.718824 0.520634 0.935141 Cl\n0.999104 0.820826 0.893657 Cl\n0.281176 0.479366 0.064859 Cl\n0.440502 0.660592 0.781540 Cl\n0.059498 0.660592 0.281540 Cl\n0.500896 0.820826 0.393657 Cl\n0.615521 0.048399 0.899283 Cl\n0.000896 0.179174 0.106343 Cl\n0.559498 0.339408 0.218460 Cl\n0.499104 0.179174 0.606343 Cl\n0.781176 0.520634 0.435141 Cl\n0.940502 0.339408 0.718460 Cl\n0.884479 0.048399 0.399283 Cl\n0.218824 0.479366 0.564859 Cl\n0.115521 0.951601 0.600717 Cl\n",
"nsites": 136,
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"elements": [
"P",
"H",
"C",
"I",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-I-N-P",
"density": 1.8678231521313173,
"density_atomic": 0.06795462637380514,
"volume": 2001.3354094817698,
"volume_molar": 8.862002605787836,
"formula_full": "P8 H76 C24 I8 N4 Cl16",
"formula_reduced": "P2H19C6I2NCl4",
"formula_anonymous": "AB2C2D4E6F19",
"energy": -649.80547556,
"energy_per_atom": -4.777981437941176,
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"updated_at": "2021-11-28T01:35:01.235000Z",
"spacegroup": 14
},
{
"id": "mp-1207080",
"created_at": "2022-09-04T14:40:28.665172Z",
"structure_string": "Tb1 H1 Se1\n1.0\n1.931818 -3.346008 0.000000\n1.931818 3.346008 0.000000\n0.000000 0.000000 3.924848\nTb H Se\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Tb\n0.333333 0.666667 0.000000 H\n0.666667 0.333333 0.500000 Se\n",
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"density": 7.818204531000963,
"density_atomic": 0.05912555542153767,
"volume": 50.7394810689117,
"volume_molar": 10.185343236211384,
"formula_full": "Tb1 H1 Se1",
"formula_reduced": "TbHSe",
"formula_anonymous": "ABC",
"energy": -16.51188832,
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"updated_at": "2021-11-28T01:35:02.110000Z",
"spacegroup": 187
},
{
"id": "mp-765626",
"created_at": "2022-09-04T14:40:28.598528Z",
"structure_string": "Li4 V4 O8 F8\n1.0\n4.915928 0.000000 0.000000\n0.000000 7.477479 0.000000\n0.000000 1.796785 7.319538\nLi V O F\n4 4 8 8\ndirect\n0.255057 0.625604 0.637395 Li\n0.244943 0.625604 0.137395 Li\n0.755057 0.374396 0.862605 Li\n0.744943 0.374396 0.362605 Li\n0.766991 0.838907 0.837097 V\n0.733009 0.838907 0.337097 V\n0.266991 0.161093 0.662903 V\n0.233009 0.161093 0.162903 V\n0.060672 0.962504 0.699787 O\n0.439328 0.962504 0.199787 O\n0.615697 0.815807 0.547175 O\n0.884303 0.815807 0.047175 O\n0.115697 0.184193 0.952825 O\n0.384303 0.184193 0.452825 O\n0.560672 0.037496 0.800213 O\n0.939328 0.037496 0.300213 O\n0.456387 0.683144 0.892754 F\n0.935810 0.613434 0.797917 F\n0.043613 0.683144 0.392754 F\n0.564190 0.613434 0.297917 F\n0.435810 0.386566 0.702083 F\n0.956387 0.316856 0.607246 F\n0.064190 0.386566 0.202083 F\n0.543613 0.316856 0.107246 F\n",
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"elements": [
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],
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"volume": 269.0570556401937,
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"formula_full": "Li4 V4 O8 F8",
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"updated_at": "2021-11-28T01:35:01.853000Z",
"spacegroup": 14
},
{
"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,
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"elements": [
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"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,
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