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"structure_string": "Sr4 Ca28 Mn24 Al8 O88\n1.0\n10.863074 -0.023064 -0.060379\n-0.031841 15.279474 0.047636\n-0.059320 0.033826 10.816441\nSr Ca Mn Al O\n4 28 24 8 88\ndirect\n0.005879 0.118257 0.501385 Sr\n0.499648 0.367650 0.005116 Sr\n0.237320 0.377365 0.254028 Sr\n0.256141 0.118430 0.254455 Sr\n0.022874 0.118498 0.985469 Ca\n0.020992 0.627654 0.500332 Ca\n0.020574 0.626906 0.996850 Ca\n0.525657 0.126832 0.507307 Ca\n0.528133 0.121481 0.974161 Ca\n0.520956 0.625585 0.499579 Ca\n0.527785 0.629849 0.998396 Ca\n0.479319 0.383347 0.511275 Ca\n0.496094 0.875601 0.979309 Ca\n0.482117 0.871900 0.510543 Ca\n0.971200 0.382189 0.000068 Ca\n0.974112 0.388413 0.506589 Ca\n0.981788 0.874901 0.010339 Ca\n0.974205 0.872593 0.507411 Ca\n0.235982 0.380290 0.740899 Ca\n0.222916 0.879467 0.245789 Ca\n0.237327 0.876213 0.757493 Ca\n0.735564 0.389142 0.251877 Ca\n0.729678 0.373672 0.749619 Ca\n0.743085 0.866911 0.244786 Ca\n0.727209 0.874776 0.742776 Ca\n0.276715 0.117166 0.739430 Ca\n0.265625 0.621356 0.258302 Ca\n0.258481 0.630477 0.746225 Ca\n0.748757 0.120012 0.252835 Ca\n0.765500 0.118660 0.755619 Ca\n0.777148 0.626337 0.254111 Ca\n0.775108 0.624554 0.758526 Ca\n0.995319 0.992636 0.253436 Mn\n0.998752 0.995773 0.755795 Mn\n0.998955 0.503234 0.252008 Mn\n0.005307 0.500264 0.752963 Mn\n0.498833 0.504327 0.246786 Mn\n0.505907 0.501245 0.741288 Mn\n0.258066 0.001412 0.001763 Mn\n0.247711 0.501355 0.502730 Mn\n0.751760 0.996794 0.994333 Mn\n0.743698 0.998982 0.500993 Mn\n0.750369 0.502613 0.003539 Mn\n0.750784 0.502396 0.499616 Mn\n0.249677 0.745079 0.994537 Mn\n0.251338 0.753610 0.497352 Mn\n0.756804 0.244011 0.003884 Mn\n0.750823 0.251379 0.504478 Mn\n0.752095 0.750276 0.998408 Mn\n0.752289 0.747594 0.501971 Mn\n0.992805 0.249923 0.756810 Mn\n0.004160 0.747416 0.252826 Mn\n0.000045 0.751267 0.749715 Mn\n0.501330 0.248333 0.744235 Mn\n0.509500 0.747051 0.256888 Mn\n0.499604 0.748870 0.749112 Mn\n0.511508 0.978264 0.225978 Al\n0.498590 0.998175 0.742228 Al\n0.230540 0.993643 0.516775 Al\n0.231846 0.496950 0.016505 Al\n0.251592 0.253179 0.950704 Al\n0.278187 0.241840 0.483836 Al\n0.978675 0.267724 0.278696 Al\n0.520965 0.263332 0.275899 Al\n0.116378 0.769492 0.113310 O\n0.104091 0.769949 0.600563 O\n0.560990 0.234727 0.125387 O\n0.607171 0.274378 0.604559 O\n0.601231 0.769208 0.102157 O\n0.600468 0.763281 0.601503 O\n0.392571 0.227281 0.363659 O\n0.397366 0.229523 0.886048 O\n0.391525 0.727628 0.390091 O\n0.400320 0.731152 0.899154 O\n0.887112 0.232148 0.400797 O\n0.902915 0.235342 0.901562 O\n0.897164 0.728747 0.397588 O\n0.895985 0.728423 0.895847 O\n0.124456 0.230313 0.331670 O\n0.155918 0.236622 0.817567 O\n0.149302 0.729707 0.353136 O\n0.142785 0.732667 0.850226 O\n0.649229 0.231229 0.362875 O\n0.648124 0.232846 0.854994 O\n0.654328 0.726237 0.358891 O\n0.645529 0.730227 0.851727 O\n0.362267 0.262974 0.631850 O\n0.350500 0.769374 0.646404 O\n0.885843 0.250020 0.144675 O\n0.866285 0.276770 0.639532 O\n0.858780 0.768120 0.142465 O\n0.855079 0.772613 0.646788 O\n0.365476 0.482748 0.124777 O\n0.356382 0.481461 0.643203 O\n0.365605 0.999092 0.157598 O\n0.360040 0.988222 0.629045 O\n0.856808 0.482482 0.145703 O\n0.857522 0.479276 0.649225 O\n0.856437 0.982036 0.142865 O\n0.861234 0.979540 0.646423 O\n0.136772 0.010238 0.367834 O\n0.149687 0.023001 0.862952 O\n0.146768 0.516849 0.354892 O\n0.164115 0.513082 0.858801 O\n0.581081 0.040694 0.342670 O\n0.644073 0.012873 0.852434 O\n0.645329 0.523616 0.352574 O\n0.633728 0.520213 0.864777 O\n0.395070 0.016187 0.888362 O\n0.390461 0.514412 0.394107 O\n0.874303 0.023294 0.377904 O\n0.895505 0.017968 0.896287 O\n0.898276 0.523362 0.395624 O\n0.899174 0.514785 0.896672 O\n0.099925 0.478771 0.110732 O\n0.107777 0.481805 0.607458 O\n0.107925 0.996224 0.114019 O\n0.104380 0.978517 0.617684 O\n0.611240 0.485832 0.113726 O\n0.612251 0.483200 0.599195 O\n0.610710 0.978474 0.098500 O\n0.603853 0.983495 0.602712 O\n0.998789 0.381148 0.289190 O\n0.018965 0.374544 0.783629 O\n0.005734 0.867277 0.287910 O\n0.016331 0.874727 0.797214 O\n0.504813 0.378394 0.283025 O\n0.500554 0.377077 0.780238 O\n0.500243 0.870158 0.284442 O\n0.504717 0.873996 0.771763 O\n0.500854 0.124853 0.718377 O\n0.480800 0.627871 0.208195 O\n0.477288 0.623569 0.721168 O\n0.987804 0.127589 0.722953 O\n0.995498 0.623490 0.209743 O\n0.995453 0.624661 0.715005 O\n0.214110 0.170863 0.053454 O\n0.245694 0.126022 0.517334 O\n0.248667 0.620475 0.034492 O\n0.239403 0.624388 0.535790 O\n0.741787 0.120974 0.034593 O\n0.742036 0.127438 0.542192 O\n0.743448 0.627157 0.037454 O\n0.743654 0.624758 0.545119 O\n0.239774 0.359860 0.481908 O\n0.250762 0.366237 0.988849 O\n0.264976 0.879126 0.458924 O\n0.276437 0.867197 0.990410 O\n0.760209 0.378065 0.460467 O\n0.749639 0.370866 0.981324 O\n0.752699 0.874841 0.459372 O\n0.761982 0.873917 0.958443 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
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"density_atomic": 0.08466763395503421,
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"formula_full": "Sr4 Ca28 Mn24 Al8 O88",
"formula_reduced": "SrCa7Mn6Al2O22",
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"energy": -1157.3303988500002,
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"updated_at": "2021-11-28T01:36:27.451000Z",
"spacegroup": 1
},
{
"id": "mp-680063",
"created_at": "2022-09-04T14:41:34.188620Z",
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0.762254 N\n0.125000 0.987746 0.237746 N\n0.588916 0.139678 0.101122 N\n0.389678 0.661084 0.851122 N\n0.875000 0.487746 0.262254 N\n0.411084 0.639678 0.398878 N\n0.889678 0.838916 0.148878 N\n0.610322 0.161084 0.648878 N\n0.487746 0.262254 0.875000 N\n0.851122 0.389678 0.661084 N\n0.375000 0.012254 0.737746 N\n0.338916 0.351122 0.110322 N\n0.237746 0.125000 0.987746 N\n0.360322 0.898878 0.088916 N\n0.512254 0.762254 0.625000 N\n0.911084 0.860322 0.601122 N\n0.139678 0.101122 0.588916 N\n0.737746 0.375000 0.012254 N\n0.648878 0.610322 0.161084 N\n0.161084 0.648878 0.610322 N\n0.639678 0.398878 0.411084 N\n0.398878 0.411084 0.639678 N\n0.838916 0.148878 0.889678 N\n0.110322 0.338916 0.351122 N\n0.987746 0.237746 0.125000 N\n0.012254 0.737746 0.375000 N\n0.351122 0.110322 0.338916 N\n0.088916 0.360322 0.898878 N\n0.262254 0.875000 0.487746 N\n0.008791 0.155082 0.157300 O\n0.405082 0.241209 0.907300 O\n0.157300 0.008791 0.155082 O\n0.844918 0.657300 0.491209 O\n0.244823 0.666457 0.573820 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"updated_at": "2021-11-28T01:35:20.328000Z",
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{
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"created_at": "2022-09-04T14:39:20.690396Z",
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"elements": [
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"updated_at": "2021-11-28T01:34:25.697000Z",
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},
{
"id": "mp-1198966",
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"formula_full": "Si6 Ag12 S36 O126",
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"updated_at": "2021-11-28T01:35:55.137000Z",
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{
"id": "mp-1247702",
"created_at": "2022-09-04T14:42:24.670405Z",
"structure_string": "Ca32 Ti4 Mn28 O84\n1.0\n11.017753 -0.046146 -0.137966\n-0.062255 15.422239 -0.001338\n-0.134624 0.001084 10.994601\nCa Ti Mn O\n32 4 28 84\ndirect\n0.991130 0.109442 0.518178 Ca\n0.987970 0.116832 0.011895 Ca\n0.006111 0.623851 0.513745 Ca\n0.018282 0.622193 0.991996 Ca\n0.543681 0.125543 0.474981 Ca\n0.549975 0.126679 0.986542 Ca\n0.529906 0.630361 0.512462 Ca\n0.533757 0.621343 0.974009 Ca\n0.510356 0.386351 0.985988 Ca\n0.496280 0.380123 0.510984 Ca\n0.519559 0.860111 0.980913 Ca\n0.489673 0.865107 0.506321 Ca\n0.964972 0.387586 0.005399 Ca\n0.959274 0.388908 0.504216 Ca\n0.955141 0.876207 0.996470 Ca\n0.966017 0.870109 0.514873 Ca\n0.238880 0.392164 0.246720 Ca\n0.237488 0.404908 0.773355 Ca\n0.236543 0.882850 0.276410 Ca\n0.223478 0.873257 0.729377 Ca\n0.748637 0.379251 0.246670 Ca\n0.733896 0.384607 0.754594 Ca\n0.746638 0.864493 0.249476 Ca\n0.732341 0.866348 0.745588 Ca\n0.228157 0.121534 0.242744 Ca\n0.221019 0.113673 0.729662 Ca\n0.238527 0.624676 0.265518 Ca\n0.264844 0.630145 0.738984 Ca\n0.776456 0.118093 0.252021 Ca\n0.780592 0.124049 0.751417 Ca\n0.779814 0.622294 0.258054 Ca\n0.773931 0.623776 0.756327 Ca\n0.989947 0.992524 0.260961 Ti\n0.235013 0.989020 0.018795 Ti\n0.269311 0.231745 0.945916 Ti\n0.992595 0.254351 0.271550 Ti\n0.991705 0.994579 0.754634 Mn\n0.002081 0.501546 0.252829 Mn\n0.997474 0.499879 0.755970 Mn\n0.504277 0.990184 0.228801 Mn\n0.505379 0.995375 0.732676 Mn\n0.507322 0.490341 0.243625 Mn\n0.496247 0.500536 0.749424 Mn\n0.237818 0.004147 0.508503 Mn\n0.253961 0.516068 0.013067 Mn\n0.237105 0.494556 0.510244 Mn\n0.744569 0.999662 0.993121 Mn\n0.741595 0.996781 0.496671 Mn\n0.752129 0.503500 0.002453 Mn\n0.743997 0.502606 0.502267 Mn\n0.266469 0.245767 0.449214 Mn\n0.263550 0.753541 0.980353 Mn\n0.248195 0.749763 0.499015 Mn\n0.757709 0.250222 0.004041 Mn\n0.749785 0.250748 0.504178 Mn\n0.754044 0.745168 0.000570 Mn\n0.752377 0.746235 0.503877 Mn\n0.993173 0.258484 0.762839 Mn\n0.997496 0.749007 0.263357 Mn\n0.999033 0.750713 0.751713 Mn\n0.516839 0.252684 0.250211 Mn\n0.511662 0.247475 0.752554 Mn\n0.510918 0.751799 0.260831 Mn\n0.502843 0.746671 0.748348 Mn\n0.100477 0.770468 0.608630 O\n0.590248 0.260786 0.094454 O\n0.569917 0.250640 0.586224 O\n0.598305 0.758620 0.111412 O\n0.605459 0.762798 0.600285 O\n0.400936 0.187870 0.344024 O\n0.394316 0.179366 0.861796 O\n0.400199 0.703647 0.370603 O\n0.409769 0.730612 0.899642 O\n0.928103 0.236352 0.418802 O\n0.909659 0.239212 0.922374 O\n0.894241 0.729671 0.407902 O\n0.899825 0.733036 0.902615 O\n0.162402 0.255243 0.285407 O\n0.171783 0.252586 0.810404 O\n0.157836 0.748416 0.337918 O\n0.145348 0.737502 0.851688 O\n0.658717 0.223422 0.344180 O\n0.660551 0.227190 0.857108 O\n0.656526 0.725670 0.354031 O\n0.650418 0.727739 0.856252 O\n0.353245 0.763248 0.641484 O\n0.859732 0.268892 0.155522 O\n0.854137 0.277059 0.655848 O\n0.867273 0.771170 0.142694 O\n0.852928 0.771288 0.648594 O\n0.356218 0.512778 0.166980 O\n0.352854 0.487977 0.644049 O\n0.352195 0.022817 0.143448 O\n0.345434 0.006277 0.653032 O\n0.858288 0.483583 0.146464 O\n0.856030 0.479915 0.646917 O\n0.854815 0.979662 0.146007 O\n0.842654 0.979584 0.642207 O\n0.150929 0.008975 0.353053 O\n0.171111 0.011604 0.866911 O\n0.150103 0.507517 0.355398 O\n0.150569 0.525544 0.864495 O\n0.636566 0.022053 0.341600 O\n0.636434 0.030421 0.846755 O\n0.621344 0.528015 0.362907 O\n0.643290 0.516736 0.857420 O\n0.392771 0.510597 0.905457 O\n0.891013 0.012652 0.391900 O\n0.892654 0.013060 0.896655 O\n0.893726 0.519915 0.390373 O\n0.893539 0.517424 0.899325 O\n0.112124 0.476363 0.107672 O\n0.099158 0.473301 0.619803 O\n0.102368 0.969741 0.108386 O\n0.093061 0.982494 0.616789 O\n0.610976 0.488176 0.106445 O\n0.601846 0.484965 0.613375 O\n0.595353 0.989680 0.080065 O\n0.590039 0.991578 0.577419 O\n0.995743 0.378781 0.287072 O\n0.015471 0.379548 0.801442 O\n0.003278 0.872760 0.290610 O\n0.009700 0.873140 0.794135 O\n0.475182 0.374540 0.291932 O\n0.490374 0.374603 0.775603 O\n0.460532 0.871923 0.282479 O\n0.511511 0.870845 0.772601 O\n0.485507 0.623493 0.719750 O\n0.998557 0.124909 0.225022 O\n0.998645 0.131459 0.726844 O\n0.006508 0.626910 0.214290 O\n0.989458 0.624603 0.719993 O\n0.201912 0.146714 0.037556 O\n0.212298 0.132904 0.523043 O\n0.228028 0.650896 0.060489 O\n0.227112 0.621306 0.525104 O\n0.756335 0.125452 0.040551 O\n0.754677 0.123552 0.534063 O\n0.745251 0.624432 0.042091 O\n0.745559 0.624780 0.544184 O\n0.281104 0.373180 0.470484 O\n0.305337 0.334718 0.016492 O\n0.278460 0.883657 0.478366 O\n0.295702 0.878217 0.995684 O\n0.743702 0.377123 0.461686 O\n0.749033 0.376344 0.970898 O\n0.747927 0.872753 0.459511 O\n0.743048 0.872605 0.963951 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.8726549264837264,
"density_atomic": 0.07923475431762426,
"volume": 1867.867216533796,
"volume_molar": 7.600377904699944,
"formula_full": "Ca32 Ti4 Mn28 O84",
"formula_reduced": "Ca8TiMn7O21",
"formula_anonymous": "AB7C8D21",
"energy": -1161.82834999,
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"band_gap": 0.0,
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"total_magnetization": 107.9999989,
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"updated_at": "2021-11-28T01:35:44.867000Z",
"spacegroup": 1
},
{
"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 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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",
"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,
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"band_gap": 2.3413,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:35:01.503000Z",
"spacegroup": 121
}
]
}