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{
"id": "mp-1212777",
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"structure_string": "K24 Ge48 O96\n1.0\n0.000000 0.000000 -8.901681\n-9.667670 -16.744896 0.000000\n-9.667670 16.744896 0.000000\nK Ge O\n24 48 96\ndirect\n0.485971 0.666667 0.333333 K\n0.985971 0.333333 0.666667 K\n0.985419 0.666667 0.333333 K\n0.485419 0.333333 0.666667 K\n0.998246 0.996565 0.523103 K\n0.998246 0.526538 0.003435 K\n0.498246 0.003435 0.476897 K\n0.998246 0.476897 0.473462 K\n0.498246 0.473462 0.996565 K\n0.498246 0.523103 0.526538 K\n0.992980 0.667770 0.851389 K\n0.992980 0.183619 0.332230 K\n0.492980 0.332230 0.148611 K\n0.992980 0.148611 0.816381 K\n0.492980 0.816381 0.667770 K\n0.492980 0.851389 0.183619 K\n0.993201 0.802243 0.136227 K\n0.993201 0.333985 0.197757 K\n0.493201 0.197757 0.863773 K\n0.993201 0.863773 0.666015 K\n0.493201 0.666015 0.802243 K\n0.493201 0.136227 0.333985 K\n0.000001 -0.000000 0.000000 K\n0.500001 -0.000000 0.000000 K\n0.784769 0.986786 0.153969 Ge\n0.784769 0.167183 0.013214 Ge\n0.284769 0.013214 0.846031 Ge\n0.784769 0.846031 0.832817 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0.704113 O\n0.726154 0.704113 0.601640 O\n0.226154 0.601640 0.897527 O\n0.226154 0.295887 0.398360 O\n0.005314 0.472985 0.615999 O\n0.005314 0.143014 0.527015 O\n0.505314 0.527015 0.384001 O\n0.005314 0.384001 0.856986 O\n0.505314 0.856986 0.472985 O\n0.505314 0.615999 0.143014 O\n0.764281 0.731278 0.964963 O\n0.764281 0.233685 0.268722 O\n0.264281 0.268722 0.035037 O\n0.764281 0.035037 0.766315 O\n0.264281 0.766315 0.731278 O\n0.264281 0.964963 0.233685 O\n0.817214 0.865071 0.428284 O\n0.817214 0.563213 0.134929 O\n0.317214 0.134929 0.571716 O\n0.817214 0.571716 0.436787 O\n0.317214 0.436787 0.865071 O\n0.317214 0.428284 0.563213 O\n0.976492 0.948207 0.137381 O\n0.976492 0.189174 0.051793 O\n0.476492 0.051793 0.862619 O\n0.976492 0.862619 0.810826 O\n0.476492 0.810826 0.948207 O\n0.476492 0.137381 0.189174 O\n0.725028 0.741338 0.773116 O\n0.725028 0.031778 0.258662 O\n0.225028 0.258662 0.226884 O\n0.725028 0.226884 0.968222 O\n0.225028 0.968222 0.741338 O\n0.225028 0.773116 0.031778 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O\n0.770598 0.061030 0.938823 O\n0.270598 0.938823 0.877794 O\n0.270598 0.938970 0.061177 O\n0.824221 0.528904 0.766004 O\n0.824221 0.237100 0.471096 O\n0.324221 0.471096 0.233996 O\n0.824221 0.233996 0.762900 O\n0.324221 0.762900 0.528904 O\n0.324221 0.766004 0.237100 O\n",
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"elements": [
"K",
"Ge",
"O"
],
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"density": 3.434499822578907,
"density_atomic": 0.058291198804871866,
"volume": 2882.0817455200267,
"volume_molar": 10.331132115088154,
"formula_full": "K24 Ge48 O96",
"formula_reduced": "K(GeO2)2",
"formula_anonymous": "AB2C4",
"energy": -1053.50213803,
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"band_gap": 0.0,
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"total_magnetization": 7.68e-05,
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"updated_at": "2021-11-28T01:35:15.380000Z",
"spacegroup": 173
},
{
"id": "mp-757809",
"created_at": "2022-09-04T14:48:00.260896Z",
"structure_string": "Li24 Mn24 P24 O96\n1.0\n4.913735 -8.510838 0.000000\n4.913735 8.510838 0.000000\n0.000000 0.000000 23.341806\nLi Mn P O\n24 24 24 96\ndirect\n0.101385 0.813401 0.272282 Li\n0.095292 0.764729 0.921479 Li\n0.125811 0.760609 0.595410 Li\n0.313612 0.664295 0.755386 Li\n0.335705 0.649317 0.088719 Li\n0.350683 0.686388 0.422052 Li\n0.186599 0.287984 0.605616 Li\n0.239391 0.365202 0.928744 Li\n0.235271 0.330563 0.254812 Li\n0.634798 0.874189 0.262077 Li\n0.669437 0.904708 0.588145 Li\n0.287984 0.101385 0.438949 Li\n0.712016 0.898615 0.938949 Li\n0.330563 0.095292 0.088145 Li\n0.365202 0.125811 0.762077 Li\n0.764729 0.669437 0.754812 Li\n0.760609 0.634798 0.428744 Li\n0.813401 0.712016 0.105616 Li\n0.649317 0.313612 0.922052 Li\n0.664295 0.350683 0.588719 Li\n0.686388 0.335705 0.255386 Li\n0.874189 0.239391 0.095410 Li\n0.904708 0.235271 0.421479 Li\n0.898615 0.186599 0.772282 Li\n0.994391 0.016832 0.707466 Mn\n0.021963 0.559014 0.042728 Mn\n0.044035 0.466892 0.195796 Mn\n0.062035 0.501754 0.851115 Mn\n0.422856 0.955965 0.862463 Mn\n0.439719 0.937965 0.517782 Mn\n0.983168 0.977559 0.040799 Mn\n0.977559 0.994391 0.874132 Mn\n0.537052 0.978037 0.709395 Mn\n0.440986 0.462948 0.376061 Mn\n0.498246 0.560281 0.184448 Mn\n0.533108 0.577144 0.529130 Mn\n0.466892 0.422856 0.029130 Mn\n0.501754 0.439719 0.684448 Mn\n0.559014 0.537052 0.876061 Mn\n0.462948 0.021963 0.209395 Mn\n0.022441 0.005609 0.374132 Mn\n0.016832 0.022441 0.540799 Mn\n0.560281 0.062035 0.017782 Mn\n0.577144 0.044035 0.362463 Mn\n0.937965 0.498246 0.351115 Mn\n0.955965 0.533108 0.695796 Mn\n0.978037 0.440986 0.542728 Mn\n0.005609 0.983168 0.207466 Mn\n0.092583 0.794623 0.792316 P\n0.082418 0.758775 0.467059 P\n0.136611 0.793306 0.136511 P\n0.294286 0.656238 0.291628 P\n0.361952 0.705714 0.958295 P\n0.343762 0.638048 0.624962 P\n0.206694 0.343305 0.469844 P\n0.205377 0.297960 0.125649 P\n0.241225 0.323643 0.800392 P\n0.656695 0.863389 0.803178 P\n0.676357 0.917582 0.133725 P\n0.702040 0.907417 0.458982 P\n0.297960 0.092583 0.958982 P\n0.323643 0.082418 0.633725 P\n0.343305 0.136611 0.303178 P\n0.758775 0.676357 0.300392 P\n0.794623 0.702040 0.625649 P\n0.793306 0.656695 0.969844 P\n0.656238 0.361952 0.124962 P\n0.638048 0.294286 0.458295 P\n0.705714 0.343762 0.791628 P\n0.863389 0.206694 0.636511 P\n0.917582 0.241225 0.967059 P\n0.907417 0.205377 0.292316 P\n0.044228 0.792725 0.082309 O\n0.085773 0.921619 0.469205 O\n0.013042 0.691738 0.845781 O\n0.134934 0.978683 0.931583 O\n0.039055 0.787604 0.189807 O\n0.016548 0.671390 0.524123 O\n0.244060 0.945630 0.810195 O\n0.131091 0.646365 0.296713 O\n0.127074 0.691838 0.750686 O\n0.310793 0.972764 0.583325 O\n0.306145 0.933528 0.138796 O\n0.147931 0.639466 0.132670 O\n0.252736 0.790816 0.458682 O\n0.170948 0.592098 0.611881 O\n0.066472 0.372618 0.472130 O\n0.267429 0.720684 0.906294 O\n0.027236 0.338028 0.916658 O\n0.054370 0.298431 0.143528 O\n0.021317 0.156251 0.264916 O\n0.078381 0.164154 0.802539 O\n0.264404 0.667773 0.013721 O\n0.279316 0.546745 0.239627 O\n0.332227 0.596631 0.347054 O\n0.209184 0.461920 0.792015 O\n0.403369 0.735596 0.680387 O\n0.421150 0.829052 0.278548 O\n0.491534 0.852069 0.799337 O\n0.308162 0.435236 0.084019 O\n0.353635 0.484726 0.630046 O\n0.360534 0.508466 0.466003 O\n0.212396 0.251451 0.523141 O\n0.407902 0.578850 0.945215 O\n0.453255 0.732571 0.572960 O\n0.515274 0.868909 0.963379 O\n0.564764 0.872926 0.417353 O\n0.156251 0.134934 0.098250 O\n0.207275 0.251503 0.415643 O\n0.308262 0.321304 0.179115 O\n0.164154 0.085773 0.635872 O\n0.328610 0.345158 0.857456 O\n0.538080 0.747264 0.125348 O\n0.298431 0.244060 0.976861 O\n0.654842 0.983452 0.190790 O\n0.338028 0.310793 0.749991 O\n0.372618 0.306145 0.305463 O\n0.678696 0.986958 0.512448 O\n0.748549 0.960945 0.856474 O\n0.251503 0.044228 0.248976 O\n0.748497 0.955772 0.748976 O\n0.251451 0.039055 0.356474 O\n0.321304 0.013042 0.012448 O\n0.627382 0.693855 0.805463 O\n0.661972 0.689207 0.249991 O\n0.345158 0.016548 0.690790 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O\n0.872926 0.308162 0.250686 O\n0.868909 0.353635 0.796713 O\n0.755940 0.054370 0.310195 O\n0.983452 0.328610 0.024123 O\n0.960945 0.212396 0.689807 O\n0.865066 0.021317 0.431583 O\n0.986958 0.308262 0.345781 O\n0.914227 0.078381 0.969205 O\n0.955772 0.207275 0.582309 O\n",
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"elements": [
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"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.2018242031145756,
"density_atomic": 0.08605196180725201,
"volume": 1952.3087733467785,
"volume_molar": 6.998260857188831,
"formula_full": "Li24 Mn24 P24 O96",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -1305.06603638,
"energy_per_atom": -7.768250216547619,
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"total_magnetization": 120.001133,
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"updated_at": "2021-11-28T01:38:25.284000Z",
"spacegroup": 169
},
{
"id": "mp-1201038",
"created_at": "2022-09-04T14:40:31.167918Z",
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{
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{
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{
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{
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P\n0.867519 0.377613 0.299520 P\n0.295418 0.125538 0.192516 P\n0.642108 0.445941 0.609995 P\n0.413285 0.139677 0.626867 P\n0.339742 0.984801 0.927323 P\n0.873509 0.857311 0.704985 P\n0.910597 0.514928 0.247183 P\n0.355351 0.137810 0.962860 P\n0.644732 0.455277 0.274047 P\n0.799990 0.358031 0.196897 P\n0.605403 0.931287 0.060984 P\n0.868392 0.357937 0.863577 P\n0.140234 0.060510 0.280072 P\n0.373509 0.142689 0.295015 P\n0.643820 0.931908 0.385294 P\n0.305384 0.121987 0.524968 P\n0.848597 0.377527 0.967216 P\n0.862686 0.014845 0.406187 P\n0.143820 0.068092 0.614706 P\n0.905206 0.378723 0.632308 P\n0.398693 0.988560 0.260605 P\n0.805862 0.357726 0.530096 P\n0.855351 0.862190 0.037140 P\n0.870360 0.516693 0.580293 P\n0.539353 0.037763 0.974986 Se\n0.042282 0.478153 0.969163 Se\n0.608230 0.534267 0.703948 Se\n0.948374 0.802082 0.763299 Se\n0.542282 0.521847 0.030837 Se\n0.439919 0.698586 0.750252 Se\n0.039353 0.962237 0.025014 Se\n0.477114 0.540482 0.811071 Se\n0.501573 0.892717 0.440378 Se\n0.492517 0.531539 0.139014 Se\n0.993662 0.098722 0.225278 Se\n0.001573 0.107283 0.559622 Se\n0.992517 0.468461 0.860986 Se\n0.498536 0.398786 0.224645 Se\n0.972105 0.304814 0.581392 Se\n0.489691 0.692572 0.080280 Se\n0.604505 0.522718 0.373963 Se\n0.448374 0.197918 0.236701 Se\n0.603981 0.052452 0.302458 Se\n0.104505 0.477282 0.626037 Se\n0.481535 0.191608 0.567561 Se\n0.606320 0.039884 0.632360 Se\n0.500845 0.387603 0.560807 Se\n0.530721 0.886992 0.119596 Se\n0.530585 0.380392 0.882289 Se\n0.451576 0.535726 0.478401 Se\n0.439055 0.012447 0.529945 Se\n0.951576 0.464274 0.521599 Se\n0.000845 0.612397 0.439193 Se\n0.981018 0.987623 0.132494 Se\n0.939919 0.301414 0.249748 Se\n0.998536 0.601214 0.775355 Se\n0.030721 0.113008 0.880404 Se\n0.481018 0.012377 0.867506 Se\n0.106320 0.960116 0.367640 Se\n0.977114 0.459518 0.188929 Se\n0.989691 0.307428 0.919720 Se\n0.981535 0.808392 0.432439 Se\n0.493662 0.901278 0.774722 Se\n0.472105 0.695186 0.418608 Se\n0.103981 0.947548 0.697542 Se\n0.108230 0.465733 0.296052 Se\n0.961173 0.979181 0.803000 Se\n0.030585 0.619608 0.117711 Se\n0.939055 0.987553 0.470055 Se\n0.500182 0.189372 0.908303 Se\n0.461173 0.020819 0.197000 Se\n0.000182 0.810628 0.091697 Se\n0.357909 0.803279 0.985662 Br\n0.840184 0.181765 0.133616 Br\n0.868705 0.198104 0.679795 Br\n0.860427 0.877471 0.263624 Br\n0.847990 0.875031 0.927258 Br\n0.368452 0.323315 0.686089 Br\n0.340210 0.816227 0.203821 Br\n0.347990 0.124969 0.072742 Br\n0.380277 0.323861 0.353557 Br\n0.371200 0.124133 0.404586 Br\n0.856542 0.678868 0.980388 Br\n0.340184 0.818235 0.866384 Br\n0.840210 0.183773 0.796179 Br\n0.358386 0.818563 0.534058 Br\n0.375497 0.625384 0.582317 Br\n0.858386 0.181437 0.465942 Br\n0.840429 0.705824 0.197130 Br\n0.352863 0.625615 0.916259 Br\n0.858590 0.703549 0.527100 Br\n0.857909 0.196721 0.014338 Br\n0.875497 0.374616 0.417683 Br\n0.368705 0.801896 0.320205 Br\n0.382302 0.800905 0.652494 Br\n0.364114 0.624022 0.250126 Br\n0.880277 0.676139 0.646443 Br\n0.871200 0.875867 0.595414 Br\n0.882302 0.199095 0.347506 Br\n0.868452 0.676685 0.313911 Br\n0.864114 0.375978 0.749874 Br\n0.358590 0.296451 0.472900 Br\n0.342471 0.299812 0.139547 Br\n0.356542 0.321132 0.019612 Br\n0.842471 0.700188 0.860453 Br\n0.340429 0.294176 0.802870 Br\n0.852863 0.374385 0.083741 Br\n0.360427 0.122529 0.736376 Br\n",
"nsites": 168,
"nelements": 4,
"elements": [
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"P",
"Se",
"Br"
],
"chemical_system": "Br-Cu-P-Se",
"density": 4.055476979465903,
"density_atomic": 0.03929697975779092,
"volume": 4275.137708685938,
"volume_molar": 15.324691101244401,
"formula_full": "Cu36 P48 Se48 Br36",
"formula_reduced": "Cu3P4Se4Br3",
"formula_anonymous": "A3B3C4D4",
"energy": -712.16644955,
"energy_per_atom": -4.239086009226191,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -670.28644955,
"band_gap": 1.1478000000000002,
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"is_magnetic": false,
"total_magnetization": 4.46e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.467000Z",
"spacegroup": 4
},
{
"id": "mp-765292",
"created_at": "2022-09-04T14:45:11.047362Z",
"structure_string": "Li24 Ni24 P24 O96\n1.0\n4.943629 -8.562616 0.000000\n4.943629 8.562616 0.000000\n0.000000 0.000000 23.360698\nLi Ni P O\n24 24 24 96\ndirect\n0.021648 0.980271 0.696101 Li\n0.028229 0.573987 0.036936 Li\n0.053842 0.461330 0.195037 Li\n0.043650 0.481139 0.849261 Li\n0.407488 0.946158 0.861703 Li\n0.437489 0.956350 0.515928 Li\n0.019729 0.041378 0.029434 Li\n0.041378 0.021648 0.862768 Li\n0.545759 0.971771 0.703602 Li\n0.426013 0.454241 0.370269 Li\n0.518861 0.562511 0.182594 Li\n0.538670 0.592512 0.528370 Li\n0.461330 0.407488 0.028370 Li\n0.481139 0.437489 0.682594 Li\n0.573987 0.545759 0.870269 Li\n0.454241 0.028229 0.203602 Li\n0.958622 0.978352 0.362768 Li\n0.980271 0.958622 0.529434 Li\n0.562511 0.043650 0.015928 Li\n0.592512 0.053842 0.361703 Li\n0.956350 0.518861 0.349261 Li\n0.946158 0.538670 0.695037 Li\n0.971771 0.426013 0.536936 Li\n0.978352 0.019729 0.196101 Li\n0.110067 0.825646 0.271648 Ni\n0.087709 0.761987 0.923108 Ni\n0.127286 0.759474 0.596486 Ni\n0.314726 0.664895 0.755540 Ni\n0.335105 0.649831 0.088874 Ni\n0.350169 0.685274 0.422207 Ni\n0.174354 0.284421 0.604981 Ni\n0.240526 0.367812 0.929820 Ni\n0.238013 0.325722 0.256441 Ni\n0.632188 0.872714 0.263153 Ni\n0.674278 0.912291 0.589774 Ni\n0.284421 0.110067 0.438315 Ni\n0.715579 0.889933 0.938315 Ni\n0.325722 0.087709 0.089774 Ni\n0.367812 0.127286 0.763153 Ni\n0.761987 0.674278 0.756441 Ni\n0.759474 0.632188 0.429820 Ni\n0.825646 0.715579 0.104981 Ni\n0.649831 0.314726 0.922207 Ni\n0.664895 0.350169 0.588874 Ni\n0.685274 0.335105 0.255540 Ni\n0.872714 0.240526 0.096486 Ni\n0.912291 0.238013 0.423108 Ni\n0.889933 0.174354 0.771648 Ni\n0.095018 0.787312 0.790921 P\n0.085165 0.758299 0.466539 P\n0.132668 0.770288 0.138994 P\n0.284023 0.645239 0.293838 P\n0.361217 0.715977 0.960504 P\n0.354761 0.638783 0.627171 P\n0.229712 0.362380 0.472327 P\n0.212688 0.307706 0.124255 P\n0.241701 0.326866 0.799872 P\n0.637620 0.867332 0.805660 P\n0.673134 0.914835 0.133206 P\n0.692294 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0.014440 O\n0.248357 0.526737 0.244452 O\n0.329774 0.585137 0.347774 O\n0.208242 0.462627 0.791946 O\n0.414863 0.744638 0.681107 O\n0.414751 0.810087 0.276058 O\n0.471870 0.847338 0.800464 O\n0.313213 0.440113 0.081717 O\n0.342197 0.478545 0.639451 O\n0.375468 0.528130 0.467131 O\n0.240330 0.275438 0.525483 O\n0.395337 0.585249 0.942725 O\n0.473263 0.721620 0.577785 O\n0.521455 0.863652 0.972785 O\n0.559887 0.873100 0.415051 O\n0.162009 0.146010 0.095632 O\n0.224350 0.266687 0.418571 O\n0.312056 0.328733 0.178316 O\n0.172510 0.093367 0.635264 O\n0.327266 0.344238 0.857215 O\n0.537373 0.745615 0.125279 O\n0.303908 0.243553 0.976568 O\n0.655762 0.983028 0.190548 O\n0.343937 0.315974 0.751152 O\n0.381469 0.298923 0.307141 O\n0.671267 0.983322 0.511649 O\n0.724562 0.964892 0.858816 O\n0.266687 0.042337 0.251904 O\n0.733313 0.957663 0.751904 O\n0.275438 0.035108 0.358816 O\n0.328733 0.016678 0.011649 O\n0.618531 0.701077 0.807141 O\n0.656063 0.684026 0.251152 O\n0.344238 0.016972 0.690548 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O\n0.873100 0.313213 0.248384 O\n0.863652 0.342197 0.806118 O\n0.756447 0.060355 0.309901 O\n0.983028 0.327266 0.023882 O\n0.964892 0.240330 0.692150 O\n0.853990 0.015999 0.428965 O\n0.983322 0.312056 0.344982 O\n0.906633 0.079143 0.968598 O\n0.957663 0.224350 0.585238 O\n",
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"elements": [
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"P",
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],
"chemical_system": "Li-Ni-O-P",
"density": 3.2363338187302477,
"density_atomic": 0.08494564763270425,
"volume": 1977.7352304901335,
"volume_molar": 7.089404728584899,
"formula_full": "Li24 Ni24 P24 O96",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -1166.58855636,
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"energy_uncorrected": -1039.65255636,
"band_gap": 3.4437000000000006,
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"total_magnetization": 48.0003134,
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"updated_at": "2021-11-28T01:36:52.735000Z",
"spacegroup": 169
}
]
}