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{
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{
"id": "mp-1247619",
"created_at": "2022-09-04T14:40:05.675607Z",
"structure_string": "Ca32 Mn24 Al8 O92\n1.0\n10.782240 -0.007032 -0.031843\n-0.009700 15.094284 0.016490\n-0.031176 0.011651 10.678460\nCa Mn Al O\n32 24 8 92\ndirect\n0.020902 0.122781 0.496873 Ca\n0.018440 0.120924 0.996877 Ca\n0.022352 0.624480 0.495418 Ca\n0.025414 0.623606 0.996399 Ca\n0.513599 0.131083 0.502292 Ca\n0.525706 0.124875 0.979167 Ca\n0.524071 0.624127 0.499314 Ca\n0.516225 0.621931 0.994730 Ca\n0.486361 0.375373 0.998220 Ca\n0.477237 0.380510 0.510208 Ca\n0.484071 0.871975 0.990921 Ca\n0.479525 0.871291 0.512087 Ca\n0.975325 0.380705 0.003922 Ca\n0.981449 0.374692 0.501109 Ca\n0.979024 0.876382 0.008279 Ca\n0.975512 0.876564 0.503639 Ca\n0.233401 0.382761 0.252601 Ca\n0.228659 0.373513 0.736105 Ca\n0.228121 0.878146 0.245621 Ca\n0.234687 0.876595 0.751222 Ca\n0.735968 0.380310 0.246556 Ca\n0.728082 0.375940 0.747837 Ca\n0.738355 0.868022 0.244411 Ca\n0.723550 0.874750 0.744908 Ca\n0.244055 0.122744 0.260431 Ca\n0.272450 0.123180 0.734252 Ca\n0.272197 0.625092 0.251664 Ca\n0.268589 0.622224 0.757641 Ca\n0.773037 0.122060 0.256518 Ca\n0.767752 0.123474 0.755560 Ca\n0.774233 0.623728 0.255263 Ca\n0.773673 0.624741 0.754459 Ca\n-0.000104 0.001435 0.250857 Mn\n0.997629 0.999092 0.751943 Mn\n0.002432 0.499097 0.247508 Mn\n0.003284 0.498930 0.750855 Mn\n0.499222 0.501253 0.250789 Mn\n0.498623 0.499937 0.752541 Mn\n0.254682 0.007162 0.003045 Mn\n0.251232 0.499995 0.499862 Mn\n0.749143 0.998540 0.995990 Mn\n0.742463 0.000854 0.501512 Mn\n0.748856 0.501077 0.000639 Mn\n0.752066 0.499467 0.500796 Mn\n0.250601 0.749428 0.003998 Mn\n0.250761 0.751734 0.499273 Mn\n0.752793 0.247764 0.001371 Mn\n0.751896 0.249068 0.502436 Mn\n0.750041 0.748777 0.999151 Mn\n0.750604 0.749696 0.500304 Mn\n0.999039 0.248977 0.743863 Mn\n0.001813 0.749546 0.250103 Mn\n0.001612 0.750764 0.750490 Mn\n0.500629 0.248797 0.743625 Mn\n0.501105 0.749231 0.252171 Mn\n0.498612 0.749597 0.750732 Mn\n0.514664 0.981721 0.234015 Al\n0.497016 0.999501 0.744830 Al\n0.233528 0.995766 0.514452 Al\n0.250494 0.495969 0.003859 Al\n0.254949 0.245641 0.962253 Al\n0.247131 0.247017 0.489651 Al\n0.987303 0.249615 0.270167 Al\n0.520754 0.262110 0.268164 Al\n0.105134 0.263751 0.601807 O\n0.105853 0.770827 0.104260 O\n0.104661 0.773064 0.602645 O\n0.576952 0.251962 0.111560 O\n0.602630 0.270302 0.598469 O\n0.606785 0.772483 0.105158 O\n0.604934 0.766943 0.603896 O\n0.394209 0.217065 0.349131 O\n0.398586 0.233663 0.886414 O\n0.396864 0.727693 0.397693 O\n0.397036 0.732992 0.898728 O\n0.894581 0.230355 0.406139 O\n0.898392 0.231391 0.902693 O\n0.896371 0.730886 0.396579 O\n0.896312 0.727643 0.896085 O\n0.141484 0.240525 0.346858 O\n0.140158 0.228496 0.847106 O\n0.147398 0.730269 0.352584 O\n0.148745 0.732636 0.853506 O\n0.653716 0.230646 0.355511 O\n0.648051 0.230258 0.854435 O\n0.647798 0.727490 0.353605 O\n0.645031 0.729664 0.853624 O\n0.359743 0.263611 0.632062 O\n0.355755 0.772770 0.148298 O\n0.353120 0.770173 0.646865 O\n0.863535 0.269246 0.144909 O\n0.850478 0.270812 0.650480 O\n0.857118 0.768001 0.143890 O\n0.855241 0.772410 0.646601 O\n0.357115 0.484514 0.145845 O\n0.354735 0.479563 0.646452 O\n0.364424 0.004913 0.171698 O\n0.359408 0.986508 0.633479 O\n0.855334 0.481720 0.144952 O\n0.855785 0.479108 0.647329 O\n0.854297 0.980430 0.146185 O\n0.851239 0.977180 0.645664 O\n0.140105 0.013078 0.362964 O\n0.146353 0.027851 0.859713 O\n0.148179 0.518309 0.352557 O\n0.147558 0.510569 0.857380 O\n0.607391 0.033231 0.353109 O\n0.643401 0.016144 0.853749 O\n0.647268 0.519888 0.353723 O\n0.645104 0.520612 0.854761 O\n0.391872 0.021145 0.894766 O\n0.395992 0.522018 0.397496 O\n0.392403 0.509194 0.897100 O\n0.886298 0.022996 0.392711 O\n0.895144 0.019708 0.897157 O\n0.898176 0.517148 0.395928 O\n0.896248 0.517943 0.897965 O\n0.106127 0.485206 0.104662 O\n0.105369 0.478444 0.603502 O\n0.108659 0.984706 0.107992 O\n0.100938 0.981825 0.613558 O\n0.605668 0.478030 0.106297 O\n0.605780 0.482286 0.604618 O\n0.605998 0.981615 0.097927 O\n0.604175 0.981224 0.603706 O\n0.012583 0.372664 0.272977 O\n0.011121 0.373371 0.788309 O\n0.006400 0.875148 0.287436 O\n0.013032 0.875981 0.794398 O\n0.501568 0.377629 0.288126 O\n0.510054 0.374517 0.783844 O\n0.509830 0.872384 0.293238 O\n0.504062 0.875084 0.778862 O\n0.496580 0.124784 0.717930 O\n0.491344 0.625802 0.209251 O\n0.486339 0.624450 0.715016 O\n0.998497 0.129664 0.215867 O\n0.983628 0.124074 0.709230 O\n0.992165 0.625123 0.211947 O\n0.993702 0.625004 0.712027 O\n0.240041 0.146556 0.050523 O\n0.253341 0.120666 0.511127 O\n0.245512 0.626019 0.032926 O\n0.238765 0.625286 0.540896 O\n0.741148 0.123924 0.040061 O\n0.735164 0.124823 0.542207 O\n0.736769 0.624740 0.040244 O\n0.744623 0.625014 0.539789 O\n0.260677 0.373183 0.466325 O\n0.251313 0.357257 0.010198 O\n0.263822 0.879107 0.460884 O\n0.264509 0.882267 0.970950 O\n0.761458 0.374764 0.460700 O\n0.750855 0.373997 0.966739 O\n0.754804 0.876374 0.458474 O\n0.761404 0.873919 0.959099 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 4.097885543787144,
"density_atomic": 0.0897633193875844,
"volume": 1737.9036455460794,
"volume_molar": 6.708910500510024,
"formula_full": "Ca32 Mn24 Al8 O92",
"formula_reduced": "Ca8Mn6Al2O23",
"formula_anonymous": "A2B6C8D23",
"energy": -1186.94329162,
"energy_per_atom": -7.608610843717949,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1083.70729162,
"band_gap": 0.2418,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.0000194,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.098000Z",
"spacegroup": 1
},
{
"id": "mp-1199849",
"created_at": "2022-09-04T14:40:25.678563Z",
"structure_string": "Dy12 P36 O108\n1.0\n20.285748 0.000000 0.000000\n0.000000 10.209474 0.000000\n0.000000 1.527091 11.341772\nDy P O\n12 36 108\ndirect\n0.177190 0.527991 0.502658 Dy\n0.677190 0.972009 0.497342 Dy\n0.822810 0.472009 0.497342 Dy\n0.322810 0.027991 0.502658 Dy\n0.653718 0.981519 0.999876 Dy\n0.153718 0.518481 0.000124 Dy\n0.346282 0.018481 0.000124 Dy\n0.846282 0.481519 0.999876 Dy\n0.000000 0.000000 0.500000 Dy\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.000000 Dy\n0.551278 0.967115 0.272184 P\n0.051278 0.532885 0.727816 P\n0.448722 0.032885 0.727816 P\n0.948722 0.467115 0.272184 P\n0.540735 0.817906 0.818722 P\n0.040735 0.682094 0.181278 P\n0.459265 0.182094 0.181278 P\n0.959265 0.317906 0.818722 P\n0.374732 0.323093 0.345982 P\n0.874732 0.176907 0.654018 P\n0.625268 0.676907 0.654018 P\n0.125268 0.823093 0.345982 P\n0.273281 0.509026 0.237815 P\n0.773281 0.990974 0.762185 P\n0.726719 0.490974 0.762185 P\n0.226719 0.009026 0.237815 P\n0.117300 0.191841 0.146303 P\n0.617300 0.308159 0.853697 P\n0.882700 0.808159 0.853697 P\n0.382700 0.691841 0.146303 P\n0.066172 0.308808 0.360324 P\n0.566172 0.191192 0.639676 P\n0.933828 0.691192 0.639676 P\n0.433828 0.808808 0.360324 P\n0.208081 0.198300 0.678086 P\n0.708081 0.301700 0.321914 P\n0.791919 0.801700 0.321914 P\n0.291919 0.698300 0.678086 P\n0.778018 0.175390 0.132655 P\n0.278018 0.324610 0.867345 P\n0.221982 0.824610 0.867345 P\n0.721982 0.675390 0.132655 P\n0.888416 0.022999 0.245705 P\n0.388416 0.477001 0.754295 P\n0.111584 0.977001 0.754295 P\n0.611584 0.522999 0.245705 P\n0.587107 0.945720 0.387432 O\n0.087107 0.554280 0.612568 O\n0.412893 0.054280 0.612568 O\n0.912893 0.445720 0.387432 O\n0.589817 0.962735 0.161069 O\n0.089817 0.537265 0.838931 O\n0.410183 0.037265 0.838931 O\n0.910183 0.462735 0.161069 O\n0.513120 0.690993 0.879311 O\n0.013120 0.809007 0.120689 O\n0.486880 0.309007 0.120689 O\n0.986880 0.190993 0.879311 O\n0.571110 0.912952 0.892204 O\n0.071110 0.587048 0.107796 O\n0.428890 0.087048 0.107796 O\n0.928890 0.412952 0.892204 O\n0.425408 0.418554 0.379030 O\n0.925408 0.081446 0.620970 O\n0.574592 0.581446 0.620970 O\n0.074592 0.918554 0.379030 O\n0.333750 0.247934 0.441403 O\n0.833750 0.252066 0.558597 O\n0.666250 0.752066 0.558597 O\n0.166250 0.747934 0.441403 O\n0.258467 0.537678 0.360805 O\n0.758467 0.962322 0.639195 O\n0.741533 0.462322 0.639195 O\n0.241533 0.037678 0.360805 O\n0.216312 0.476588 0.163905 O\n0.716312 0.023412 0.836095 O\n0.783688 0.523412 0.836095 O\n0.283688 0.976588 0.163905 O\n0.067609 0.088959 0.125209 O\n0.567609 0.411041 0.874791 O\n0.932391 0.911041 0.874791 O\n0.432391 0.588959 0.125209 O\n0.120554 0.311484 0.055369 O\n0.620554 0.188516 0.944631 O\n0.879446 0.688516 0.944631 O\n0.379446 0.811484 0.055369 O\n0.104901 0.423834 0.392596 O\n0.604901 0.076166 0.607404 O\n0.895099 0.576166 0.607404 O\n0.395099 0.923834 0.392596 O\n0.040851 0.207405 0.456994 O\n0.540851 0.292595 0.543006 O\n0.959149 0.792595 0.543006 O\n0.459149 0.707405 0.456994 O\n0.485563 0.892287 0.732987 O\n0.985563 0.607713 0.267013 O\n0.514437 0.107713 0.267013 O\n0.014437 0.392287 0.732987 O\n0.594070 0.789603 0.722030 O\n0.094070 0.710397 0.277970 O\n0.405930 0.210397 0.277970 O\n0.905930 0.289603 0.722030 O\n0.327441 0.393191 0.242364 O\n0.827441 0.106809 0.757636 O\n0.672559 0.606809 0.757636 O\n0.172559 0.893191 0.242364 O\n0.190127 0.130149 0.159189 O\n0.690127 0.369851 0.840811 O\n0.809873 0.869851 0.840811 O\n0.309873 0.630149 0.159189 O\n0.110226 0.231694 0.276122 O\n0.610226 0.268306 0.723878 O\n0.889774 0.768306 0.723878 O\n0.389774 0.731694 0.276122 O\n0.492860 0.860848 0.271133 O\n0.992860 0.639152 0.728867 O\n0.507140 0.139152 0.728867 O\n0.007140 0.360848 0.271133 O\n0.192319 0.323326 0.598939 O\n0.692319 0.176674 0.401061 O\n0.807681 0.676674 0.401061 O\n0.307681 0.823326 0.598939 O\n0.256824 0.103930 0.636880 O\n0.756824 0.396070 0.363120 O\n0.743176 0.896070 0.363120 O\n0.243176 0.603930 0.636880 O\n0.740718 0.062036 0.093706 O\n0.240718 0.437964 0.906294 O\n0.259282 0.937964 0.906294 O\n0.759282 0.562036 0.093706 O\n0.815112 0.267208 0.042396 O\n0.315112 0.232792 0.957604 O\n0.184888 0.732792 0.957604 O\n0.684888 0.767208 0.042396 O\n0.932574 0.053535 0.343477 O\n0.432574 0.446465 0.656523 O\n0.067426 0.946465 0.656523 O\n0.567426 0.553535 0.343477 O\n0.915527 0.028643 0.123201 O\n0.415527 0.471357 0.876799 O\n0.084473 0.971357 0.876799 O\n0.584473 0.528643 0.123201 O\n0.228313 0.233936 0.805390 O\n0.728313 0.266064 0.194610 O\n0.771687 0.766064 0.194610 O\n0.271687 0.733936 0.805390 O\n0.825853 0.121010 0.242055 O\n0.325853 0.378990 0.757945 O\n0.174147 0.878990 0.757945 O\n0.674147 0.621010 0.242055 O\n0.140557 0.122777 0.714106 O\n0.640557 0.377223 0.285894 O\n0.859443 0.877223 0.285894 O\n0.359443 0.622777 0.714106 O\n",
"nsites": 156,
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"elements": [
"Dy",
"P",
"O"
],
"chemical_system": "Dy-O-P",
"density": 3.388288419358046,
"density_atomic": 0.06641241792038928,
"volume": 2348.958295525428,
"volume_molar": 9.067793266040901,
"formula_full": "Dy12 P36 O108",
"formula_reduced": "Dy(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -1255.1838423499998,
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"energy_uncorrected": -1180.98784235,
"band_gap": 5.6727,
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"updated_at": "2021-11-28T01:35:05.682000Z",
"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:43:56.878417Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O92\n1.0\n10.935836 -0.002474 -0.032183\n-0.003169 15.459026 -0.016266\n-0.031573 -0.011472 10.823855\nSr Ca Ti Mn O\n4 28 8 24 92\ndirect\n0.005639 0.120149 0.503829 Sr\n0.496530 0.381881 0.996826 Sr\n0.240598 0.386577 0.251541 Sr\n0.247158 0.118742 0.265194 Sr\n0.010510 0.116890 0.997200 Ca\n0.019706 0.625609 0.495860 Ca\n0.020743 0.625706 0.996079 Ca\n0.528560 0.131952 0.506268 Ca\n0.537730 0.121866 0.972303 Ca\n0.525985 0.624563 0.497388 Ca\n0.521609 0.624703 0.994405 Ca\n0.483018 0.385697 0.508660 Ca\n0.486731 0.866715 0.996446 Ca\n0.484736 0.863505 0.514455 Ca\n0.967624 0.388835 0.000990 Ca\n0.974583 0.384060 0.503629 Ca\n0.973203 0.867975 0.004607 Ca\n0.969448 0.867225 0.503787 Ca\n0.227865 0.386368 0.736816 Ca\n0.227640 0.868690 0.246051 Ca\n0.231160 0.863607 0.750072 Ca\n0.734844 0.387182 0.246367 Ca\n0.725549 0.380982 0.746528 Ca\n0.732867 0.864701 0.247839 Ca\n0.725989 0.870411 0.744782 Ca\n0.277833 0.117322 0.737791 Ca\n0.274308 0.626357 0.254314 Ca\n0.273723 0.625031 0.757697 Ca\n0.771851 0.117765 0.250283 Ca\n0.766385 0.125227 0.753165 Ca\n0.769652 0.624579 0.253375 Ca\n0.769953 0.625588 0.754550 Ca\n0.994289 0.991407 0.248375 Ti\n0.988452 0.995553 0.757778 Ti\n0.251013 0.994134 0.994318 Ti\n0.232889 0.989056 0.514533 Ti\n0.255722 0.244179 0.962025 Ti\n0.245788 0.255685 0.503750 Ti\n0.985534 0.252692 0.266201 Ti\n0.988535 0.253725 0.751136 Ti\n0.000561 0.503669 0.249447 Mn\n0.000260 0.502764 0.749997 Mn\n0.508791 0.984788 0.241837 Mn\n0.502707 0.998073 0.748977 Mn\n0.501507 0.506355 0.250762 Mn\n0.500241 0.503203 0.748236 Mn\n0.249532 0.504257 0.001917 Mn\n0.250920 0.506131 0.501614 Mn\n0.747962 0.996587 0.997940 Mn\n0.742675 0.999063 0.499620 Mn\n0.749859 0.504246 0.000274 Mn\n0.750866 0.501871 0.500792 Mn\n0.249922 0.747914 0.003384 Mn\n0.251768 0.747702 0.499589 Mn\n0.750741 0.249790 0.001164 Mn\n0.746564 0.251890 0.502757 Mn\n0.749652 0.749094 0.000300 Mn\n0.750033 0.748053 0.500176 Mn\n0.000339 0.746815 0.250305 Mn\n0.000612 0.748294 0.750994 Mn\n0.519464 0.257876 0.264278 Mn\n0.504449 0.250949 0.744590 Mn\n0.499704 0.748123 0.251621 Mn\n0.500884 0.747587 0.751559 Mn\n0.103480 0.265245 0.596331 O\n0.106235 0.771975 0.105317 O\n0.107633 0.772800 0.604039 O\n0.594708 0.252195 0.105907 O\n0.599732 0.269018 0.595401 O\n0.607300 0.772889 0.109112 O\n0.608900 0.766143 0.608064 O\n0.397516 0.221444 0.373054 O\n0.405929 0.229548 0.896432 O\n0.396003 0.725375 0.397240 O\n0.396234 0.731049 0.897367 O\n0.892387 0.235943 0.398879 O\n0.900608 0.234331 0.900397 O\n0.897417 0.730810 0.396058 O\n0.897602 0.730285 0.896167 O\n0.144792 0.244251 0.344807 O\n0.150798 0.230614 0.836290 O\n0.147751 0.730552 0.351858 O\n0.148046 0.731235 0.852477 O\n0.655305 0.221038 0.355851 O\n0.649511 0.231310 0.851519 O\n0.646385 0.728405 0.354341 O\n0.645011 0.729467 0.855831 O\n0.353622 0.261846 0.643433 O\n0.357500 0.773419 0.145476 O\n0.356647 0.768978 0.644166 O\n0.863707 0.271990 0.140263 O\n0.852809 0.271102 0.648001 O\n0.857600 0.769830 0.144456 O\n0.857757 0.771726 0.645417 O\n0.361979 0.491073 0.140878 O\n0.355867 0.484055 0.642640 O\n0.356739 0.993264 0.157615 O\n0.357129 0.981338 0.642102 O\n0.858246 0.482725 0.144542 O\n0.857045 0.478148 0.645473 O\n0.853197 0.979230 0.142618 O\n0.855387 0.979823 0.643814 O\n0.138444 0.004957 0.362866 O\n0.146147 0.022856 0.860783 O\n0.146463 0.522086 0.353977 O\n0.147558 0.516417 0.851650 O\n0.623520 0.029863 0.356601 O\n0.648986 0.019289 0.848739 O\n0.646410 0.520510 0.355863 O\n0.643765 0.519479 0.855643 O\n0.394183 0.022131 0.895274 O\n0.393977 0.521945 0.395821 O\n0.392805 0.516950 0.892122 O\n0.881543 0.014833 0.386465 O\n0.894498 0.013385 0.898131 O\n0.898045 0.518578 0.396269 O\n0.897297 0.518915 0.895735 O\n0.102175 0.485410 0.103928 O\n0.105599 0.479988 0.605695 O\n0.107175 0.984463 0.107712 O\n0.103097 0.975420 0.611381 O\n0.614367 0.486530 0.112326 O\n0.608117 0.483533 0.604853 O\n0.603631 0.985173 0.093736 O\n0.598930 0.980119 0.599287 O\n0.007964 0.377652 0.277292 O\n0.012079 0.375911 0.786200 O\n0.005272 0.871532 0.283630 O\n0.010964 0.873345 0.789762 O\n0.498574 0.379191 0.280201 O\n0.506018 0.375957 0.771338 O\n0.507593 0.871744 0.300463 O\n0.507928 0.873760 0.784088 O\n0.495530 0.124526 0.716622 O\n0.492342 0.628797 0.209854 O\n0.490766 0.625368 0.713089 O\n0.997733 0.129187 0.218603 O\n0.987535 0.123742 0.725823 O\n0.987061 0.626108 0.210185 O\n0.987764 0.625270 0.709754 O\n0.224827 0.148357 0.053775 O\n0.252450 0.116897 0.515962 O\n0.238424 0.630504 0.038175 O\n0.235006 0.626593 0.542874 O\n0.748782 0.122494 0.034651 O\n0.746254 0.126088 0.539960 O\n0.741466 0.627247 0.036967 O\n0.744804 0.624486 0.538433 O\n0.263951 0.375333 0.475753 O\n0.248311 0.356439 0.012062 O\n0.270471 0.875362 0.458902 O\n0.262449 0.878432 0.967170 O\n0.756702 0.375971 0.460755 O\n0.749537 0.376344 0.967980 O\n0.753272 0.873382 0.462628 O\n0.756179 0.873538 0.961097 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.216206413981069,
"density_atomic": 0.0852536044404464,
"volume": 1829.834656539047,
"volume_molar": 7.063796070002818,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O92",
"formula_reduced": "SrCa7Ti2Mn6O23",
"formula_anonymous": "AB2C6D7E23",
"energy": -1232.43522155,
"energy_per_atom": -7.900225779166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1129.19922155,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0002145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.845000Z",
"spacegroup": 1
},
{
"id": "mp-605665",
"created_at": "2022-09-04T14:43:57.615254Z",
"structure_string": "H96 Ru4 C32 S16 Cl8\n1.0\n8.568968 0.000000 0.000000\n0.000000 14.328644 0.000000\n0.000000 0.000000 15.019503\nH Ru C S Cl\n96 4 32 16 8\ndirect\n0.963275 0.708763 0.100200 H\n0.333865 0.407841 0.374016 H\n0.720826 0.710442 0.652643 H\n0.582712 0.696012 0.860477 H\n0.665762 0.386613 0.193636 H\n0.115872 0.950785 0.581594 H\n0.899390 0.997763 0.309495 H\n0.508170 0.136738 0.296707 H\n0.803501 0.616048 0.247266 H\n0.633162 0.073931 0.906286 H\n0.615872 0.950785 0.918406 H\n0.600610 0.497763 0.309495 H\n0.220826 0.789558 0.347357 H\n0.680386 0.330997 0.856571 H\n0.303501 0.616048 0.252734 H\n0.819614 0.830997 0.856571 H\n0.463275 0.708763 0.399800 H\n0.991830 0.863262 0.796707 H\n0.384128 0.049215 0.081594 H\n0.536725 0.291237 0.600200 H\n0.866838 0.573931 0.906286 H\n0.779174 0.289558 0.152643 H\n0.833865 0.407841 0.125984 H\n0.082712 0.803988 0.139523 H\n0.884128 0.450785 0.918406 H\n0.633162 0.426069 0.406286 H\n0.866838 0.926069 0.406286 H\n0.220826 0.710442 0.847357 H\n0.917288 0.303988 0.360477 H\n0.166135 0.907841 0.374016 H\n0.133162 0.426069 0.093714 H\n0.389488 0.241013 0.528937 H\n0.803501 0.883952 0.747266 H\n0.917288 0.196012 0.860477 H\n0.384128 0.450785 0.581594 H\n0.100610 0.497763 0.190505 H\n0.666135 0.592159 0.625984 H\n0.720826 0.789558 0.152643 H\n0.463275 0.791237 0.899800 H\n0.417288 0.196012 0.639523 H\n0.366838 0.573931 0.593714 H\n0.991830 0.636738 0.296707 H\n0.303501 0.883952 0.752734 H\n0.319614 0.830997 0.643429 H\n0.491830 0.636738 0.203293 H\n0.899390 0.502237 0.809495 H\n0.417288 0.303988 0.139523 H\n0.279174 0.289558 0.347357 H\n0.334238 0.613387 0.806364 H\n0.008170 0.363262 0.703293 H\n0.389488 0.258987 0.028937 H\n0.333865 0.092159 0.874016 H\n0.600610 0.002237 0.809495 H\n0.399390 0.997763 0.190505 H\n0.884128 0.049215 0.418406 H\n0.779174 0.210442 0.652643 H\n0.166135 0.592159 0.874016 H\n0.491830 0.863262 0.703293 H\n0.399390 0.502237 0.690505 H\n0.665762 0.113387 0.693636 H\n0.196499 0.116048 0.252734 H\n0.610512 0.741013 0.971063 H\n0.680386 0.169003 0.356571 H\n0.819614 0.669003 0.356571 H\n0.082712 0.696012 0.639523 H\n0.666135 0.907841 0.125984 H\n0.334238 0.886613 0.306364 H\n0.889488 0.241013 0.971063 H\n0.963275 0.791237 0.600200 H\n0.036725 0.291237 0.899800 H\n0.366838 0.926069 0.093714 H\n0.110512 0.741013 0.528937 H\n0.008170 0.136738 0.203293 H\n0.165762 0.386613 0.306364 H\n0.536725 0.208763 0.100200 H\n0.834238 0.886613 0.193636 H\n0.165762 0.113387 0.806364 H\n0.196499 0.383952 0.752734 H\n0.279174 0.210442 0.847357 H\n0.615872 0.549215 0.418406 H\n0.110512 0.758987 0.028937 H\n0.508170 0.363262 0.796707 H\n0.610512 0.758987 0.471063 H\n0.696499 0.116048 0.247266 H\n0.582712 0.803988 0.360477 H\n0.834238 0.613387 0.693636 H\n0.036725 0.208763 0.399800 H\n0.180386 0.169003 0.143429 H\n0.833865 0.092159 0.625984 H\n0.115872 0.549215 0.081594 H\n0.180386 0.330997 0.643429 H\n0.889488 0.258987 0.471063 H\n0.696499 0.383952 0.747266 H\n0.100610 0.002237 0.690505 H\n0.319614 0.669003 0.143429 H\n0.133162 0.073931 0.593714 H\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.763413 0.639800 0.638209 C\n0.736587 0.360200 0.138209 C\n0.024522 0.772892 0.081629 C\n0.629854 0.381565 0.809928 C\n0.657971 0.493405 0.374847 C\n0.975478 0.227108 0.918371 C\n0.870146 0.881565 0.809928 C\n0.736587 0.139800 0.638209 C\n0.524522 0.727108 0.918371 C\n0.524522 0.772892 0.418371 C\n0.236587 0.139800 0.861791 C\n0.475478 0.272892 0.081629 C\n0.842029 0.993405 0.374847 C\n0.370146 0.618435 0.190072 C\n0.370146 0.881565 0.690072 C\n0.129854 0.118435 0.190072 C\n0.236587 0.360200 0.361791 C\n0.157971 0.006595 0.625153 C\n0.263413 0.639800 0.861791 C\n0.475478 0.227108 0.581629 C\n0.629854 0.118435 0.309928 C\n0.024522 0.727108 0.581629 C\n0.263413 0.860200 0.361791 C\n0.342029 0.506595 0.625153 C\n0.975478 0.272892 0.418371 C\n0.657971 0.006595 0.874847 C\n0.763413 0.860200 0.138209 C\n0.842029 0.506595 0.874847 C\n0.157971 0.493405 0.125153 C\n0.129854 0.381565 0.690072 C\n0.870146 0.618435 0.309928 C\n0.342029 0.993405 0.125153 C\n0.867485 0.503267 0.360426 S\n0.132515 0.003267 0.139574 S\n0.367485 0.996733 0.639574 S\n0.132515 0.496733 0.639574 S\n0.117523 0.354769 0.461410 S\n0.367485 0.503267 0.139574 S\n0.382477 0.854769 0.461410 S\n0.117523 0.145231 0.961410 S\n0.382477 0.645231 0.961410 S\n0.632515 0.496733 0.860426 S\n0.617523 0.354769 0.038590 S\n0.882477 0.645231 0.538590 S\n0.867485 0.996733 0.860426 S\n0.632515 0.003267 0.360426 S\n0.617523 0.145231 0.538590 S\n0.882477 0.854769 0.038590 S\n0.288009 0.085503 0.427064 Cl\n0.288009 0.414497 0.927064 Cl\n0.211991 0.585503 0.427064 Cl\n0.211991 0.914497 0.927064 Cl\n0.788009 0.414497 0.572936 Cl\n0.711991 0.914497 0.572936 Cl\n0.788009 0.085503 0.072936 Cl\n0.711991 0.585503 0.072936 Cl\n",
"nsites": 156,
"nelements": 5,
"elements": [
"H",
"Ru",
"C",
"S",
"Cl"
],
"chemical_system": "C-Cl-H-Ru-S",
"density": 1.5146018120257718,
"density_atomic": 0.08459319395433677,
"volume": 1844.119990128384,
"volume_molar": 7.118942409540344,
"formula_full": "H96 Ru4 C32 S16 Cl8",
"formula_reduced": "H24RuC8(S2Cl)2",
"formula_anonymous": "AB2C4D8E24",
"energy": -785.4518634899999,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -772.49186349,
"band_gap": 2.3671,
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"total_magnetization": 0.0001815,
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"updated_at": "2021-11-28T01:36:08.107000Z",
"spacegroup": 61
},
{
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