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{
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"elements": [
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"updated_at": "2021-11-28T01:37:34.550000Z",
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{
"id": "mp-1247618",
"created_at": "2022-09-04T14:44:55.465265Z",
"structure_string": "Sr8 Ca24 Mn32 O92\n1.0\n10.920863 -0.004560 -0.030250\n-0.006288 15.388943 -0.019918\n-0.029741 -0.014087 10.819789\nSr Ca Mn O\n8 24 32 92\ndirect\n0.011591 0.121459 0.500854 Sr\n0.008841 0.120156 0.994566 Sr\n0.496446 0.381011 0.997245 Sr\n0.487738 0.381290 0.504806 Sr\n0.238465 0.385746 0.252802 Sr\n0.234533 0.378529 0.744505 Sr\n0.244527 0.116956 0.259516 Sr\n0.262361 0.120689 0.741200 Sr\n0.021056 0.626046 0.495555 Ca\n0.021623 0.626672 0.994670 Ca\n0.523995 0.130023 0.508343 Ca\n0.531752 0.121223 0.973200 Ca\n0.523545 0.624974 0.497845 Ca\n0.520392 0.625710 0.994949 Ca\n0.481083 0.869924 0.995580 Ca\n0.480543 0.865312 0.516285 Ca\n0.967275 0.384729 0.997895 Ca\n0.978212 0.377061 0.504963 Ca\n0.977623 0.872994 0.004487 Ca\n0.973111 0.872561 0.505264 Ca\n0.222583 0.871106 0.243211 Ca\n0.227443 0.871775 0.751148 Ca\n0.741958 0.384808 0.247936 Ca\n0.732526 0.378405 0.748590 Ca\n0.738275 0.866316 0.246594 Ca\n0.730206 0.873104 0.746405 Ca\n0.273462 0.627838 0.254585 Ca\n0.272038 0.626316 0.754517 Ca\n0.777779 0.120292 0.254275 Ca\n0.771318 0.123796 0.754536 Ca\n0.770968 0.624721 0.255181 Ca\n0.770184 0.625628 0.753894 Ca\n0.996343 0.993983 0.250709 Mn\n0.995646 0.994820 0.753261 Mn\n0.000634 0.503116 0.248964 Mn\n0.999517 0.502437 0.748580 Mn\n0.511325 0.983385 0.240224 Mn\n0.500631 0.996940 0.748595 Mn\n0.501875 0.506633 0.249060 Mn\n0.501648 0.504526 0.748683 Mn\n0.252146 0.998403 0.000864 Mn\n0.239239 0.990189 0.507331 Mn\n0.249127 0.504611 0.001959 Mn\n0.249423 0.504739 0.501002 Mn\n0.750369 0.996897 0.996721 Mn\n0.745234 0.998240 0.500008 Mn\n0.749945 0.505185 0.001308 Mn\n0.752603 0.502251 0.501158 Mn\n0.258337 0.246068 0.974180 Mn\n0.250411 0.250638 0.496001 Mn\n0.250044 0.750364 0.001046 Mn\n0.249999 0.749748 0.499799 Mn\n0.750045 0.249239 0.999680 Mn\n0.751932 0.249231 0.505607 Mn\n0.749767 0.749732 0.999563 Mn\n0.750262 0.748940 0.500044 Mn\n0.991328 0.253109 0.260467 Mn\n0.995046 0.252065 0.748865 Mn\n0.999703 0.748126 0.249147 Mn\n0.999699 0.749393 0.749388 Mn\n0.521913 0.257112 0.262018 Mn\n0.504872 0.249739 0.745041 Mn\n0.500139 0.749092 0.251573 Mn\n0.500712 0.748921 0.751636 Mn\n0.103766 0.263676 0.605467 O\n0.104800 0.770739 0.104733 O\n0.105432 0.772828 0.603224 O\n0.595085 0.250020 0.106476 O\n0.603692 0.262088 0.603223 O\n0.606988 0.773969 0.107417 O\n0.607846 0.766690 0.606438 O\n0.396345 0.223017 0.366218 O\n0.406704 0.234182 0.896280 O\n0.396606 0.727253 0.397431 O\n0.396456 0.730904 0.896885 O\n0.886785 0.234807 0.400827 O\n0.889286 0.237522 0.895559 O\n0.894964 0.730020 0.395694 O\n0.894723 0.729096 0.895285 O\n0.145857 0.242995 0.345919 O\n0.133153 0.235946 0.859998 O\n0.145645 0.730646 0.352100 O\n0.146052 0.730834 0.852971 O\n0.649979 0.220342 0.358366 O\n0.646150 0.229609 0.854505 O\n0.646975 0.728403 0.354241 O\n0.644860 0.728762 0.855976 O\n0.358332 0.260839 0.638556 O\n0.357066 0.772574 0.147328 O\n0.355121 0.770366 0.646979 O\n0.863011 0.272834 0.139615 O\n0.851275 0.271431 0.645680 O\n0.856713 0.768894 0.143435 O\n0.855756 0.771631 0.644542 O\n0.359830 0.492054 0.141332 O\n0.358047 0.490150 0.642482 O\n0.358587 0.989629 0.160949 O\n0.357689 0.975943 0.640299 O\n0.857264 0.482798 0.143074 O\n0.855751 0.480169 0.644613 O\n0.853209 0.979234 0.145362 O\n0.852851 0.977652 0.642847 O\n0.137238 0.004762 0.361175 O\n0.143426 0.014317 0.861921 O\n0.145031 0.522909 0.352954 O\n0.144555 0.519800 0.854596 O\n0.620970 0.030602 0.355121 O\n0.646846 0.018599 0.851321 O\n0.644716 0.519749 0.356666 O\n0.643203 0.521463 0.858016 O\n0.396782 0.016585 0.896446 O\n0.392855 0.522755 0.391719 O\n0.392682 0.517689 0.892570 O\n0.881789 0.016469 0.387840 O\n0.888939 0.011242 0.892589 O\n0.895231 0.519518 0.395218 O\n0.894113 0.519792 0.896856 O\n0.102313 0.482815 0.103118 O\n0.102370 0.483396 0.603182 O\n0.107482 0.979320 0.111092 O\n0.101417 0.978062 0.613916 O\n0.613310 0.487913 0.111413 O\n0.611888 0.488815 0.608949 O\n0.603496 0.985073 0.095544 O\n0.599615 0.980648 0.599040 O\n0.005972 0.377990 0.282536 O\n0.002346 0.378001 0.786056 O\n0.002716 0.871810 0.288865 O\n0.008628 0.872139 0.790950 O\n0.500576 0.378650 0.267880 O\n0.509271 0.376131 0.771151 O\n0.511379 0.871925 0.301537 O\n0.513150 0.873498 0.785044 O\n0.495719 0.122700 0.718961 O\n0.492546 0.629633 0.209754 O\n0.490603 0.627175 0.713277 O\n0.999789 0.126657 0.223988 O\n0.988770 0.123416 0.726163 O\n0.987970 0.625726 0.209881 O\n0.987812 0.626081 0.710551 O\n0.248093 0.133562 0.037201 O\n0.260454 0.115304 0.507830 O\n0.238496 0.627321 0.038138 O\n0.236902 0.628071 0.539716 O\n0.748223 0.123203 0.036395 O\n0.744385 0.123183 0.541206 O\n0.739704 0.627295 0.040017 O\n0.743456 0.626152 0.538680 O\n0.258219 0.378110 0.475743 O\n0.255038 0.364509 0.002275 O\n0.268889 0.873642 0.456914 O\n0.263859 0.875439 0.967297 O\n0.751238 0.375752 0.463241 O\n0.746314 0.376386 0.967917 O\n0.754721 0.874471 0.459889 O\n0.757692 0.873027 0.961357 O\n",
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{
"id": "mp-1247584",
"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,
"is_stable": 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,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.107000Z",
"spacegroup": 61
},
{
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"created_at": "2022-09-04T14:43:52.550706Z",
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},
{
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}
]
}