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{
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"spacegroup": 7
},
{
"id": "mp-686295",
"created_at": "2022-09-04T14:40:35.900824Z",
"structure_string": "K18 Sn36 F90\n1.0\n7.392149 0.000000 0.000000\n-3.696075 6.401789 0.000000\n0.000000 0.000000 56.584950\nK Sn F\n18 36 90\ndirect\n0.333333 0.666667 0.056986 K\n0.333333 0.666667 0.224915 K\n0.333333 0.666667 0.392333 K\n0.333333 0.666667 0.556414 K\n0.333333 0.666667 0.722617 K\n0.333333 0.666667 0.889413 K\n0.666667 0.333333 0.061787 K\n0.666667 0.333333 0.229744 K\n0.000000 0.000000 0.223183 K\n0.666667 0.333333 0.396971 K\n0.666667 0.333333 0.559795 K\n0.000000 0.000000 0.390473 K\n0.000000 0.000000 0.553670 K\n0.666667 0.333333 0.893079 K\n0.666667 0.333333 0.725289 K\n0.000000 0.000000 0.054985 K\n0.000000 0.000000 0.719084 K\n0.000000 0.000000 0.886090 K\n0.992219 0.668365 0.999248 Sn\n0.992162 0.663384 0.166296 Sn\n0.019280 0.678456 0.333868 Sn\n0.000076 0.661609 0.501051 Sn\n0.001034 0.661742 0.667542 Sn\n0.022291 0.682769 0.832650 Sn\n0.328356 0.992861 0.112310 Sn\n0.327137 0.993355 0.278748 Sn\n0.328277 0.993949 0.446086 Sn\n0.328574 0.993726 0.612451 Sn\n0.326510 0.993555 0.779003 Sn\n0.327445 0.993528 0.945868 Sn\n0.007139 0.335494 0.112310 Sn\n0.006645 0.333782 0.278748 Sn\n0.006051 0.334328 0.446086 Sn\n0.006274 0.334848 0.612451 Sn\n0.006445 0.332955 0.779003 Sn\n0.006472 0.333917 0.945868 Sn\n0.676146 0.007781 0.999248 Sn\n0.671222 0.007838 0.166296 Sn\n0.659177 0.980720 0.333868 Sn\n0.661533 0.999924 0.501051 Sn\n0.660708 0.998966 0.667542 Sn\n0.660478 0.977709 0.832650 Sn\n0.331635 0.323854 0.999248 Sn\n0.336616 0.328778 0.166296 Sn\n0.338391 0.338467 0.501051 Sn\n0.321544 0.340823 0.333868 Sn\n0.338258 0.339292 0.667542 Sn\n0.317231 0.339522 0.832650 Sn\n0.664506 0.671644 0.112310 Sn\n0.666218 0.672863 0.278748 Sn\n0.665672 0.671723 0.446086 Sn\n0.665152 0.671426 0.612451 Sn\n0.667045 0.673490 0.779003 Sn\n0.666083 0.672555 0.945868 Sn\n0.216558 0.995873 0.008493 F\n0.217140 0.995759 0.174530 F\n0.225965 0.996757 0.341247 F\n0.223523 0.000628 0.674181 F\n0.223304 0.000093 0.507475 F\n0.225461 0.998432 0.842769 F\n0.308499 0.978678 0.075804 F\n0.309230 0.979457 0.409653 F\n0.309814 0.979673 0.242174 F\n0.308357 0.981500 0.742950 F\n0.308372 0.980350 0.576451 F\n0.306946 0.979459 0.910033 F\n0.021322 0.329821 0.075804 F\n0.020327 0.330140 0.242174 F\n0.020543 0.329773 0.409653 F\n0.019650 0.328022 0.576451 F\n0.018500 0.326856 0.742950 F\n0.020541 0.327488 0.910033 F\n0.004127 0.220684 0.008493 F\n0.004241 0.221381 0.174530 F\n0.003243 0.229208 0.341247 F\n0.999907 0.223211 0.507475 F\n0.999372 0.222895 0.674181 F\n0.001568 0.227029 0.842769 F\n0.333333 0.666667 0.106709 F\n0.333333 0.666667 0.338164 F\n0.333333 0.666667 0.272980 F\n0.333333 0.666667 0.505750 F\n0.333333 0.666667 0.440303 F\n0.333333 0.666667 0.607209 F\n0.333333 0.666667 0.672680 F\n0.333333 0.666667 0.774483 F\n0.333333 0.666667 0.941592 F\n0.333333 0.666667 0.838648 F\n0.372733 0.362002 0.035442 F\n0.371501 0.360447 0.202237 F\n0.359273 0.352852 0.536963 F\n0.369027 0.358377 0.369269 F\n0.369014 0.360133 0.869031 F\n0.358036 0.352906 0.703406 F\n0.441279 0.332641 0.104921 F\n0.443320 0.332743 0.270958 F\n0.442979 0.332379 0.606222 F\n0.443099 0.332744 0.438327 F\n0.443064 0.333193 0.773004 F\n0.441358 0.333342 0.939496 F\n0.670179 0.691501 0.075804 F\n0.669860 0.690186 0.242174 F\n0.670227 0.690770 0.409653 F\n0.671978 0.691628 0.576451 F\n0.673144 0.691643 0.742950 F\n0.672512 0.693054 0.910033 F\n0.779316 0.783442 0.008493 F\n0.778619 0.782860 0.174530 F\n0.770792 0.774035 0.341247 F\n0.777105 0.776477 0.674181 F\n0.776789 0.776696 0.507475 F\n0.772971 0.774539 0.842769 F\n0.000000 0.000000 0.109371 F\n0.000000 0.000000 0.274463 F\n0.666667 0.333333 0.503462 F\n0.000000 0.000000 0.441918 F\n0.666667 0.333333 0.670449 F\n0.000000 0.000000 0.609969 F\n0.000000 0.000000 0.776461 F\n0.000000 0.000000 0.944254 F\n0.667359 0.108638 0.104921 F\n0.667257 0.110577 0.270958 F\n0.667256 0.110355 0.438327 F\n0.667621 0.110600 0.606222 F\n0.666807 0.109871 0.773004 F\n0.666658 0.108016 0.939496 F\n0.891362 0.558721 0.104921 F\n0.889423 0.556680 0.270958 F\n0.889645 0.556901 0.438327 F\n0.889400 0.557021 0.606222 F\n0.890129 0.556936 0.773004 F\n0.891984 0.558642 0.939496 F\n0.637998 0.010732 0.035442 F\n0.641623 0.010650 0.369269 F\n0.639553 0.011054 0.202237 F\n0.647148 0.006421 0.536963 F\n0.647094 0.005131 0.703406 F\n0.639867 0.008881 0.869031 F\n0.989268 0.627267 0.035442 F\n0.988946 0.628499 0.202237 F\n0.989350 0.630973 0.369269 F\n0.993579 0.640727 0.536963 F\n0.994869 0.641964 0.703406 F\n0.991119 0.630986 0.869031 F\n",
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"formula_full": "K18 Sn36 F90",
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},
{
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{
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"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,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1057.46116479,
"band_gap": 2.3413,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.503000Z",
"spacegroup": 121
},
{
"id": "mp-29044",
"created_at": "2022-09-04T14:48:06.736030Z",
"structure_string": "Cd32 Sb16 I24\n1.0\n13.897135 0.000000 0.000000\n0.000000 13.897135 0.000000\n0.000000 0.000000 13.897135\nCd Sb I\n32 16 24\ndirect\n0.031516 0.017989 0.254498 Cd\n0.254498 0.031516 0.017989 Cd\n0.017989 0.254498 0.031516 Cd\n0.482011 0.745502 0.531516 Cd\n0.754498 0.468484 0.982011 Cd\n0.982011 0.754498 0.468484 Cd\n0.245502 0.968484 0.517989 Cd\n0.745502 0.531516 0.482011 Cd\n0.517989 0.245502 0.968484 Cd\n0.531516 0.482011 0.745502 Cd\n0.968484 0.517989 0.245502 Cd\n0.468484 0.982011 0.754498 Cd\n0.968484 0.982011 0.745502 Cd\n0.745502 0.968484 0.982011 Cd\n0.982011 0.745502 0.968484 Cd\n0.517989 0.254498 0.468484 Cd\n0.245502 0.531516 0.017989 Cd\n0.017989 0.245502 0.531516 Cd\n0.754498 0.031516 0.482011 Cd\n0.254498 0.468484 0.517989 Cd\n0.482011 0.754498 0.031516 Cd\n0.468484 0.517989 0.254498 Cd\n0.031516 0.482011 0.754498 Cd\n0.531516 0.017989 0.245502 Cd\n0.778167 0.221833 0.721833 Cd\n0.721833 0.778167 0.221833 Cd\n0.221833 0.721833 0.778167 Cd\n0.278167 0.278167 0.278167 Cd\n0.221833 0.778167 0.278167 Cd\n0.278167 0.221833 0.778167 Cd\n0.778167 0.278167 0.221833 Cd\n0.721833 0.721833 0.721833 Cd\n0.893697 0.106303 0.606303 Sb\n0.606303 0.893697 0.106303 Sb\n0.106303 0.606303 0.893697 Sb\n0.393697 0.393697 0.393697 Sb\n0.106303 0.893697 0.393697 Sb\n0.393697 0.106303 0.893697 Sb\n0.893697 0.393697 0.106303 Sb\n0.606303 0.606303 0.606303 Sb\n0.558814 0.058814 0.441186 Sb\n0.441186 0.558814 0.058814 Sb\n0.058814 0.441186 0.558814 Sb\n0.941186 0.941186 0.941186 Sb\n0.441186 0.941186 0.558814 Sb\n0.558814 0.441186 0.941186 Sb\n0.941186 0.558814 0.441186 Sb\n0.058814 0.058814 0.058814 Sb\n0.232994 0.180714 0.571551 I\n0.571551 0.232994 0.180714 I\n0.180714 0.571551 0.232994 I\n0.319286 0.428449 0.732994 I\n0.071551 0.267006 0.819286 I\n0.819286 0.071551 0.267006 I\n0.928449 0.767006 0.680714 I\n0.428449 0.732994 0.319286 I\n0.680714 0.928449 0.767006 I\n0.732994 0.319286 0.428449 I\n0.767006 0.680714 0.928449 I\n0.267006 0.819286 0.071551 I\n0.767006 0.819286 0.428449 I\n0.428449 0.767006 0.819286 I\n0.819286 0.428449 0.767006 I\n0.680714 0.571551 0.267006 I\n0.928449 0.732994 0.180714 I\n0.180714 0.928449 0.732994 I\n0.071551 0.232994 0.319286 I\n0.571551 0.267006 0.680714 I\n0.319286 0.071551 0.232994 I\n0.267006 0.680714 0.571551 I\n0.232994 0.319286 0.071551 I\n0.732994 0.180714 0.928449 I\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Cd",
"Sb",
"I"
],
"chemical_system": "Cd-I-Sb",
"density": 5.315179821536961,
"density_atomic": 0.026826046145213094,
"volume": 2683.9587023094664,
"volume_molar": 22.448857082409088,
"formula_full": "Cd32 Sb16 I24",
"formula_reduced": "Cd4Sb2I3",
"formula_anonymous": "A2B3C4",
"energy": -168.84982506,
"energy_per_atom": -2.3451364591666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.68182506,
"band_gap": 1.1312000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006652,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.740000Z",
"spacegroup": 205
}
]
}