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{
"id": "mp-1202425",
"created_at": "2022-09-04T14:46:18.253662Z",
"structure_string": "Ho12 P36 O108\n1.0\n20.230365 0.000000 0.000000\n0.000000 10.192996 0.000000\n0.000000 1.542907 11.310032\nHo P O\n12 36 108\ndirect\n0.177489 0.527954 0.502751 Ho\n0.677489 0.972046 0.497249 Ho\n0.822511 0.472046 0.497249 Ho\n0.322511 0.027954 0.502751 Ho\n0.653706 0.981602 0.999623 Ho\n0.153706 0.518398 0.000377 Ho\n0.346294 0.018398 0.000377 Ho\n0.846294 0.481602 0.999623 Ho\n0.000000 0.000000 0.500000 Ho\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Ho\n0.551884 0.966359 0.272506 P\n0.051884 0.533641 0.727494 P\n0.448116 0.033641 0.727494 P\n0.948116 0.466359 0.272506 P\n0.540549 0.818078 0.819414 P\n0.040549 0.681922 0.180586 P\n0.459451 0.181922 0.180586 P\n0.959451 0.318078 0.819414 P\n0.374859 0.322657 0.346288 P\n0.874859 0.177343 0.653712 P\n0.625141 0.677343 0.653712 P\n0.125141 0.822657 0.346288 P\n0.273122 0.508874 0.238059 P\n0.773122 0.991126 0.761941 P\n0.726878 0.491126 0.761941 P\n0.226878 0.008874 0.238059 P\n0.117344 0.192025 0.145617 P\n0.617344 0.307975 0.854383 P\n0.882656 0.807975 0.854383 P\n0.382656 0.692025 0.145617 P\n0.066604 0.308631 0.360789 P\n0.566604 0.191369 0.639211 P\n0.933396 0.691369 0.639211 P\n0.433396 0.808631 0.360789 P\n0.208269 0.198241 0.677430 P\n0.708269 0.301759 0.322570 P\n0.791731 0.801759 0.322570 P\n0.291731 0.698241 0.677430 P\n0.777944 0.175638 0.132279 P\n0.277944 0.324362 0.867721 P\n0.222056 0.824362 0.867721 P\n0.722056 0.675638 0.132279 P\n0.888605 0.023278 0.246007 P\n0.388605 0.476722 0.753993 P\n0.111395 0.976722 0.753993 P\n0.611395 0.523278 0.246007 P\n0.587721 0.946011 0.388021 O\n0.087721 0.553989 0.611979 O\n0.412279 0.053989 0.611979 O\n0.912279 0.446011 0.388021 O\n0.590599 0.960360 0.161296 O\n0.090599 0.539640 0.838704 O\n0.409401 0.039640 0.838704 O\n0.909401 0.460360 0.161296 O\n0.513054 0.691137 0.880974 O\n0.013054 0.808863 0.119026 O\n0.486946 0.308863 0.119026 O\n0.986946 0.191137 0.880974 O\n0.571408 0.913562 0.892347 O\n0.071408 0.586438 0.107653 O\n0.428592 0.086438 0.107653 O\n0.928592 0.413562 0.892347 O\n0.426024 0.417472 0.379755 O\n0.926024 0.082528 0.620245 O\n0.573976 0.582528 0.620245 O\n0.073976 0.917472 0.379755 O\n0.333282 0.247383 0.441151 O\n0.833282 0.252617 0.558849 O\n0.666718 0.752617 0.558849 O\n0.166718 0.747383 0.441151 O\n0.258765 0.536733 0.361671 O\n0.758765 0.963267 0.638329 O\n0.741235 0.463267 0.638329 O\n0.241235 0.036733 0.361671 O\n0.215671 0.476427 0.164508 O\n0.715671 0.023573 0.835492 O\n0.784329 0.523573 0.835492 O\n0.284329 0.976427 0.164508 O\n0.067647 0.088257 0.125502 O\n0.567647 0.411743 0.874498 O\n0.932353 0.911743 0.874498 O\n0.432353 0.588257 0.125502 O\n0.120045 0.311963 0.054237 O\n0.620045 0.188037 0.945763 O\n0.879955 0.688037 0.945763 O\n0.379955 0.811963 0.054237 O\n0.105303 0.423918 0.393104 O\n0.605303 0.076082 0.606896 O\n0.894697 0.576082 0.606896 O\n0.394697 0.923918 0.393104 O\n0.041443 0.206024 0.457167 O\n0.541443 0.293976 0.542833 O\n0.958557 0.793976 0.542833 O\n0.458557 0.706024 0.457167 O\n0.484825 0.892380 0.734142 O\n0.984825 0.607620 0.265858 O\n0.515175 0.107620 0.265858 O\n0.015175 0.392380 0.734142 O\n0.593623 0.789845 0.721892 O\n0.093623 0.710155 0.278108 O\n0.406377 0.210155 0.278108 O\n0.906377 0.289845 0.721892 O\n0.327743 0.393438 0.241974 O\n0.827743 0.106562 0.758026 O\n0.672257 0.606562 0.758026 O\n0.172257 0.893438 0.241974 O\n0.190485 0.130364 0.158416 O\n0.690485 0.369636 0.841584 O\n0.809515 0.869636 0.841584 O\n0.309515 0.630364 0.158416 O\n0.110829 0.232773 0.275485 O\n0.610829 0.267227 0.724515 O\n0.889171 0.767227 0.724515 O\n0.389171 0.732773 0.275485 O\n0.493046 0.860523 0.272217 O\n0.993046 0.639477 0.727783 O\n0.506954 0.139477 0.727783 O\n0.006954 0.360523 0.272217 O\n0.192687 0.323394 0.597789 O\n0.692687 0.176606 0.402211 O\n0.807313 0.676606 0.402211 O\n0.307313 0.823394 0.597789 O\n0.257323 0.103431 0.637069 O\n0.757323 0.396569 0.362931 O\n0.742677 0.896569 0.362931 O\n0.242677 0.603431 0.637069 O\n0.740715 0.061805 0.093294 O\n0.240715 0.438195 0.906706 O\n0.259285 0.938195 0.906706 O\n0.759285 0.561805 0.093294 O\n0.815175 0.267777 0.041807 O\n0.315175 0.232223 0.958193 O\n0.184825 0.732223 0.958193 O\n0.684825 0.767777 0.041807 O\n0.933076 0.054074 0.343662 O\n0.433076 0.445926 0.656338 O\n0.066924 0.945926 0.656338 O\n0.566924 0.554074 0.343662 O\n0.915488 0.028483 0.122981 O\n0.415488 0.471517 0.877019 O\n0.084512 0.971517 0.877019 O\n0.584512 0.528483 0.122981 O\n0.228026 0.233640 0.805498 O\n0.728026 0.266360 0.194502 O\n0.771974 0.766360 0.194502 O\n0.271974 0.733640 0.805498 O\n0.825781 0.121382 0.242379 O\n0.325781 0.378618 0.757621 O\n0.174219 0.878618 0.757621 O\n0.674219 0.621382 0.242379 O\n0.140399 0.122497 0.712149 O\n0.640399 0.377503 0.287851 O\n0.859601 0.877503 0.287851 O\n0.359601 0.622497 0.712149 O\n",
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"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Ho-O-P",
"density": 3.43337159565033,
"density_atomic": 0.06688907534142195,
"volume": 2332.219412568182,
"volume_molar": 9.003175375442375,
"formula_full": "Ho12 P36 O108",
"formula_reduced": "Ho(PO3)3",
"formula_anonymous": "AB3C9",
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.646000Z",
"spacegroup": 14
},
{
"id": "mp-684037",
"created_at": "2022-09-04T14:46:29.507769Z",
"structure_string": "K58 Na2 Hg96\n1.0\n17.405627 0.000000 0.000000\n0.000000 17.405627 0.000000\n0.000000 0.000000 17.405627\nK Na Hg\n58 2 96\ndirect\n0.500000 0.000000 0.500000 K\n0.295492 0.867584 0.000000 K\n0.867584 0.000000 0.704508 K\n0.687427 0.312573 0.687427 K\n0.204508 0.500000 0.367584 K\n0.187427 0.812573 0.187427 K\n0.187427 0.812573 0.812573 K\n0.312573 0.312573 0.687427 K\n0.795492 0.500000 0.632416 K\n0.000000 0.704508 0.132416 K\n0.500000 0.500000 0.000000 K\n0.704508 0.132416 0.000000 K\n0.000000 0.295492 0.867584 K\n0.312573 0.687427 0.687427 K\n0.000000 0.750000 0.500000 K\n0.867584 0.000000 0.295492 K\n0.632416 0.204508 0.500000 K\n0.250000 0.000000 0.500000 K\n0.000000 0.500000 0.750000 K\n0.812573 0.187427 0.812573 K\n0.000000 0.500000 0.500000 K\n0.812573 0.187427 0.187427 K\n0.500000 0.750000 0.000000 K\n0.187427 0.187427 0.812573 K\n0.132416 0.000000 0.295492 K\n0.687427 0.687427 0.312573 K\n0.500000 0.000000 0.250000 K\n0.500000 0.632416 0.795492 K\n0.250000 0.500000 0.000000 K\n0.500000 0.000000 0.750000 K\n0.312573 0.687427 0.312573 K\n0.632416 0.795492 0.500000 K\n0.500000 0.367584 0.795492 K\n0.295492 0.132416 0.000000 K\n0.500000 0.367584 0.204508 K\n0.500000 0.250000 0.000000 K\n0.132416 0.000000 0.704508 K\n0.704508 0.867584 0.000000 K\n0.000000 0.250000 0.500000 K\n0.000000 0.295492 0.132416 K\n0.187427 0.187427 0.187427 K\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.250000 K\n0.000000 0.704508 0.867584 K\n0.500000 0.632416 0.204508 K\n0.687427 0.687427 0.687427 K\n0.812573 0.812573 0.812573 K\n0.687427 0.312573 0.312573 K\n0.795492 0.500000 0.367584 K\n0.750000 0.000000 0.500000 K\n0.812573 0.812573 0.187427 K\n0.000000 0.000000 0.500000 K\n0.312573 0.312573 0.312573 K\n0.000000 0.500000 0.000000 K\n0.204508 0.500000 0.632416 K\n0.750000 0.500000 0.000000 K\n0.367584 0.795492 0.500000 K\n0.367584 0.204508 0.500000 K\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.091628 0.841968 Hg\n0.403668 0.172774 0.828549 Hg\n0.903668 0.671451 0.672774 Hg\n0.903668 0.328549 0.327226 Hg\n0.672774 0.096332 0.671451 Hg\n0.500000 0.341968 0.408372 Hg\n0.500000 0.341968 0.591628 Hg\n0.827226 0.828549 0.596332 Hg\n0.327226 0.903668 0.671451 Hg\n0.328549 0.672774 0.903668 Hg\n0.341968 0.408372 0.500000 Hg\n0.596332 0.827226 0.828549 Hg\n0.658032 0.591628 0.500000 Hg\n0.828549 0.596332 0.172774 Hg\n0.000000 0.908372 0.841968 Hg\n0.500000 0.815047 0.664333 Hg\n0.815047 0.664333 0.500000 Hg\n0.596332 0.827226 0.171451 Hg\n0.096332 0.671451 0.327226 Hg\n0.596332 0.172774 0.171451 Hg\n0.000000 0.091628 0.158032 Hg\n0.671451 0.327226 0.903668 Hg\n0.596332 0.172774 0.828549 Hg\n0.096332 0.671451 0.672774 Hg\n0.000000 0.164333 0.684953 Hg\n0.828549 0.596332 0.827226 Hg\n0.327226 0.096332 0.671451 Hg\n0.408372 0.500000 0.658032 Hg\n0.903668 0.328549 0.672774 Hg\n0.171451 0.596332 0.172774 Hg\n0.403668 0.827226 0.828549 Hg\n0.591628 0.500000 0.341968 Hg\n0.096332 0.328549 0.672774 Hg\n0.684953 0.000000 0.164333 Hg\n0.172774 0.828549 0.596332 Hg\n0.171451 0.596332 0.827226 Hg\n0.315047 0.000000 0.164333 Hg\n0.184953 0.335667 0.500000 Hg\n0.403668 0.827226 0.171451 Hg\n0.671451 0.672774 0.903668 Hg\n0.664333 0.500000 0.815047 Hg\n0.328549 0.327226 0.903668 Hg\n0.184953 0.664333 0.500000 Hg\n0.658032 0.408372 0.500000 Hg\n0.671451 0.327226 0.096332 Hg\n0.903668 0.671451 0.327226 Hg\n0.671451 0.672774 0.096332 Hg\n0.672774 0.903668 0.671451 Hg\n0.000000 0.908372 0.158032 Hg\n0.091628 0.841968 0.000000 Hg\n0.158032 0.000000 0.091628 Hg\n0.664333 0.500000 0.184953 Hg\n0.835667 0.684953 0.000000 Hg\n0.828549 0.403668 0.827226 Hg\n0.091628 0.158032 0.000000 Hg\n0.408372 0.500000 0.341968 Hg\n0.841968 0.000000 0.091628 Hg\n0.335667 0.500000 0.815047 Hg\n0.500000 0.815047 0.335667 Hg\n0.815047 0.335667 0.500000 Hg\n0.672774 0.903668 0.328549 Hg\n0.827226 0.828549 0.403668 Hg\n0.908372 0.158032 0.000000 Hg\n0.328549 0.327226 0.096332 Hg\n0.827226 0.171451 0.596332 Hg\n0.684953 0.000000 0.835667 Hg\n0.096332 0.328549 0.327226 Hg\n0.827226 0.171451 0.403668 Hg\n0.500000 0.184953 0.664333 Hg\n0.500000 0.658032 0.591628 Hg\n0.327226 0.903668 0.328549 Hg\n0.328549 0.672774 0.096332 Hg\n0.835667 0.315047 0.000000 Hg\n0.591628 0.500000 0.658032 Hg\n0.164333 0.684953 0.000000 Hg\n0.171451 0.403668 0.827226 Hg\n0.828549 0.403668 0.172774 Hg\n0.341968 0.591628 0.500000 Hg\n0.172774 0.171451 0.596332 Hg\n0.500000 0.658032 0.408372 Hg\n0.172774 0.828549 0.403668 Hg\n0.500000 0.184953 0.335667 Hg\n0.403668 0.172774 0.171451 Hg\n0.000000 0.835667 0.315047 Hg\n0.000000 0.164333 0.315047 Hg\n0.335667 0.500000 0.184953 Hg\n0.164333 0.315047 0.000000 Hg\n0.327226 0.096332 0.328549 Hg\n0.172774 0.171451 0.403668 Hg\n0.672774 0.096332 0.328549 Hg\n0.315047 0.000000 0.835667 Hg\n0.908372 0.841968 0.000000 Hg\n0.000000 0.835667 0.684953 Hg\n0.171451 0.403668 0.172774 Hg\n0.841968 0.000000 0.908372 Hg\n0.158032 0.000000 0.908372 Hg\n",
"nsites": 156,
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"elements": [
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"Na",
"Hg"
],
"chemical_system": "Hg-K-Na",
"density": 6.7926101087928,
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"volume": 5273.136544553501,
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"formula_full": "K58 Na2 Hg96",
"formula_reduced": "K29NaHg48",
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"energy": -135.77760397,
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"updated_at": "2021-11-28T01:37:40.282000Z",
"spacegroup": 223
},
{
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"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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"formation_energy": null,
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"band_gap": 0.2418,
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"total_magnetization": 72.0000194,
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"updated_at": "2021-11-28T01:34:48.098000Z",
"spacegroup": 1
},
{
"id": "mp-1247706",
"created_at": "2022-09-04T14:40:00.820442Z",
"structure_string": "Ca32 Mn32 O92\n1.0\n10.909971 -0.005931 -0.027367\n-0.008158 15.266997 -0.014364\n-0.026986 -0.010208 10.718201\nCa Mn O\n32 32 92\ndirect\n0.021277 0.123361 0.500817 Ca\n0.019615 0.117549 0.989594 Ca\n0.023008 0.625608 0.495303 Ca\n0.023413 0.626356 0.994454 Ca\n0.527291 0.129946 0.507525 Ca\n0.532488 0.122094 0.976804 Ca\n0.524224 0.624800 0.496174 Ca\n0.522800 0.625917 0.994142 Ca\n0.485976 0.383060 0.997035 Ca\n0.476968 0.381283 0.510196 Ca\n0.478803 0.870982 0.997490 Ca\n0.479153 0.866372 0.514019 Ca\n0.968572 0.382276 0.999583 Ca\n0.975607 0.376846 0.503574 Ca\n0.976280 0.873169 0.004705 Ca\n0.973626 0.873056 0.505429 Ca\n0.228849 0.390153 0.256618 Ca\n0.225306 0.378761 0.743339 Ca\n0.224679 0.872900 0.242758 Ca\n0.227457 0.874076 0.748162 Ca\n0.732143 0.381050 0.244508 Ca\n0.726447 0.377624 0.745329 Ca\n0.732744 0.868234 0.244512 Ca\n0.726986 0.873202 0.746302 Ca\n0.245584 0.119961 0.256836 Ca\n0.272704 0.122016 0.745220 Ca\n0.272275 0.626706 0.255859 Ca\n0.272715 0.625448 0.755620 Ca\n0.781220 0.120998 0.256418 Ca\n0.775345 0.123705 0.755410 Ca\n0.773201 0.625360 0.255427 Ca\n0.773198 0.625412 0.754630 Ca\n0.999494 0.997961 0.249176 Mn\n0.996676 0.997702 0.750746 Mn\n0.999302 0.501128 0.248826 Mn\n0.999830 0.500514 0.749493 Mn\n0.510112 0.986680 0.241399 Mn\n0.500700 0.998917 0.748723 Mn\n0.499591 0.503058 0.250511 Mn\n0.500305 0.501496 0.749554 Mn\n0.251457 0.001909 0.000676 Mn\n0.240135 0.995102 0.506318 Mn\n0.249625 0.501767 0.001938 Mn\n0.250128 0.501719 0.502212 Mn\n0.751786 0.000033 0.997684 Mn\n0.748610 0.000016 0.500532 Mn\n0.748794 0.501921 0.999867 Mn\n0.750479 0.499857 0.499492 Mn\n0.257487 0.246739 0.973572 Mn\n0.249859 0.250010 0.497162 Mn\n0.249905 0.750066 0.000466 Mn\n0.250144 0.750113 0.499557 Mn\n0.750736 0.249268 0.999129 Mn\n0.752763 0.248911 0.505306 Mn\n0.749669 0.749922 0.999655 Mn\n0.750312 0.749104 0.500272 Mn\n0.993554 0.250516 0.257668 Mn\n0.996957 0.249869 0.747672 Mn\n0.999862 0.749444 0.249729 Mn\n0.000247 0.749786 0.749713 Mn\n0.517170 0.256730 0.263648 Mn\n0.502899 0.251511 0.747130 Mn\n0.498937 0.748103 0.250927 Mn\n0.500266 0.748687 0.750899 Mn\n0.103628 0.268226 0.599037 O\n0.103823 0.770543 0.104174 O\n0.105336 0.771998 0.602730 O\n0.587157 0.260146 0.104709 O\n0.598368 0.268910 0.600027 O\n0.605124 0.772798 0.105371 O\n0.607463 0.767772 0.605882 O\n0.394397 0.212928 0.367648 O\n0.407315 0.231133 0.898945 O\n0.396249 0.727284 0.397716 O\n0.396493 0.730129 0.896444 O\n0.893091 0.228097 0.405284 O\n0.896478 0.229966 0.900804 O\n0.895663 0.729865 0.397133 O\n0.895571 0.729399 0.896724 O\n0.150916 0.237951 0.340179 O\n0.136160 0.227673 0.854340 O\n0.146130 0.730289 0.352271 O\n0.146109 0.729875 0.852763 O\n0.651822 0.221538 0.355327 O\n0.648237 0.228407 0.852423 O\n0.646792 0.729113 0.353070 O\n0.645881 0.729182 0.854392 O\n0.352987 0.268985 0.645429 O\n0.355660 0.771943 0.146775 O\n0.354751 0.770952 0.646507 O\n0.858827 0.273512 0.143425 O\n0.849733 0.272118 0.649243 O\n0.855237 0.769849 0.146297 O\n0.854937 0.771094 0.646059 O\n0.356982 0.480669 0.144809 O\n0.354799 0.479456 0.646669 O\n0.356014 0.996620 0.163833 O\n0.357820 0.979737 0.639950 O\n0.854868 0.479755 0.145467 O\n0.854656 0.479061 0.646018 O\n0.852579 0.980604 0.149444 O\n0.849353 0.978599 0.647572 O\n0.143829 0.015092 0.356292 O\n0.146491 0.023855 0.857139 O\n0.147353 0.519378 0.352185 O\n0.147727 0.517666 0.852973 O\n0.625955 0.030219 0.355553 O\n0.646879 0.021396 0.850781 O\n0.646652 0.519503 0.352208 O\n0.645923 0.520583 0.853421 O\n0.394443 0.021073 0.896149 O\n0.395077 0.521202 0.396844 O\n0.396393 0.517062 0.897359 O\n0.892361 0.022659 0.394899 O\n0.893464 0.019133 0.896197 O\n0.897239 0.518505 0.396738 O\n0.896804 0.518786 0.898393 O\n0.104174 0.478435 0.104262 O\n0.105185 0.478721 0.603747 O\n0.105107 0.981015 0.104677 O\n0.096669 0.979240 0.609622 O\n0.606844 0.479927 0.105665 O\n0.605866 0.480574 0.603356 O\n0.604403 0.985162 0.094430 O\n0.600147 0.980881 0.598984 O\n0.014599 0.375275 0.281657 O\n0.011018 0.375402 0.787833 O\n0.009626 0.874595 0.290232 O\n0.010323 0.874227 0.791514 O\n0.497895 0.377806 0.286009 O\n0.509995 0.375620 0.785052 O\n0.507629 0.871612 0.299232 O\n0.510708 0.874697 0.786655 O\n0.488988 0.125275 0.716967 O\n0.488959 0.626547 0.208537 O\n0.488758 0.624708 0.711140 O\n0.000308 0.126811 0.208635 O\n0.988124 0.124461 0.711783 O\n0.989156 0.624767 0.209622 O\n0.989397 0.624964 0.710514 O\n0.241647 0.137373 0.047554 O\n0.248611 0.122334 0.527046 O\n0.239441 0.624100 0.039823 O\n0.238525 0.625485 0.540226 O\n0.740752 0.125680 0.041915 O\n0.739876 0.124492 0.543928 O\n0.739028 0.625527 0.040146 O\n0.740252 0.624753 0.539277 O\n0.265368 0.374424 0.463872 O\n0.257712 0.367061 0.988125 O\n0.266901 0.875772 0.457328 O\n0.263113 0.877536 0.966211 O\n0.757489 0.374295 0.459347 O\n0.753173 0.374892 0.962240 O\n0.758101 0.876188 0.458064 O\n0.759615 0.875072 0.961195 O\n",
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"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.197265474758913,
"density_atomic": 0.08738336084307213,
"volume": 1785.2368974472545,
"volume_molar": 6.891633260495546,
"formula_full": "Ca32 Mn32 O92",
"formula_reduced": "Ca8Mn8O23",
"formula_anonymous": "A8B8C23",
"energy": -1202.59572299,
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"updated_at": "2021-11-28T01:35:06.189000Z",
"spacegroup": 1
},
{
"id": "mp-1247628",
"created_at": "2022-09-04T14:39:48.225308Z",
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"id": "mp-1247666",
"created_at": "2022-09-04T14:45:09.283012Z",
"structure_string": "Ca32 Ti12 Mn20 O92\n1.0\n10.936242 -0.004728 -0.042103\n-0.006497 15.415606 -0.012104\n-0.041316 -0.008535 10.774822\nCa Ti Mn O\n32 12 20 92\ndirect\n0.013312 0.121321 0.504212 Ca\n0.014320 0.118151 0.996724 Ca\n0.020312 0.625787 0.498973 Ca\n0.014336 0.626133 0.994081 Ca\n0.530342 0.131753 0.505862 Ca\n0.537093 0.122805 0.973692 Ca\n0.526361 0.624447 0.497851 Ca\n0.526715 0.625397 0.993490 Ca\n0.495186 0.382246 0.995264 Ca\n0.480345 0.384024 0.507108 Ca\n0.489299 0.870248 0.996805 Ca\n0.483529 0.864475 0.512825 Ca\n0.965905 0.386070 0.998512 Ca\n0.974549 0.381173 0.506064 Ca\n0.973027 0.869611 0.003300 Ca\n0.968577 0.869363 0.505961 Ca\n0.233051 0.390422 0.256693 Ca\n0.228361 0.383030 0.737174 Ca\n0.230522 0.872931 0.246128 Ca\n0.231960 0.866430 0.748378 Ca\n0.727149 0.382870 0.243904 Ca\n0.723671 0.378945 0.746553 Ca\n0.728147 0.866793 0.246055 Ca\n0.724398 0.871505 0.744464 Ca\n0.245040 0.121157 0.264057 Ca\n0.277496 0.119244 0.739087 Ca\n0.277371 0.626589 0.262142 Ca\n0.272202 0.625003 0.751610 Ca\n0.774333 0.118680 0.253824 Ca\n0.767170 0.125391 0.753215 Ca\n0.764215 0.625313 0.252965 Ca\n0.772095 0.625672 0.755333 Ca\n0.995995 0.995525 0.249305 Ti\n0.988718 0.996979 0.755985 Ti\n0.996603 0.501941 0.250446 Ti\n0.251408 0.996047 0.996552 Ti\n0.232301 0.991684 0.511968 Ti\n0.249948 0.503692 0.005749 Ti\n0.257332 0.245233 0.967213 Ti\n0.245726 0.253483 0.500665 Ti\n0.251566 0.746984 0.003531 Ti\n0.987915 0.250328 0.267505 Ti\n0.988887 0.251929 0.748827 Ti\n0.999086 0.748428 0.251759 Ti\n0.000643 0.501125 0.749297 Mn\n0.506802 0.989646 0.244527 Mn\n0.502499 0.999157 0.748572 Mn\n0.500093 0.503581 0.251613 Mn\n0.500596 0.501409 0.749289 Mn\n0.251742 0.503865 0.500559 Mn\n0.747813 0.998177 0.999297 Mn\n0.745219 0.000529 0.500225 Mn\n0.747414 0.501633 0.999414 Mn\n0.750277 0.500595 0.502071 Mn\n0.252204 0.748176 0.499941 Mn\n0.750394 0.249599 0.000648 Mn\n0.747304 0.251648 0.501632 Mn\n0.748808 0.750203 0.999734 Mn\n0.749917 0.748385 0.501931 Mn\n0.000923 0.749019 0.749985 Mn\n0.515345 0.255784 0.260953 Mn\n0.504591 0.251245 0.744850 Mn\n0.500507 0.748179 0.253019 Mn\n0.501462 0.747392 0.751027 Mn\n0.102754 0.264458 0.593347 O\n0.108041 0.771131 0.105288 O\n0.106117 0.771995 0.604243 O\n0.588082 0.260479 0.102352 O\n0.601878 0.270027 0.593990 O\n0.605773 0.771254 0.106371 O\n0.607451 0.766629 0.607101 O\n0.396825 0.211507 0.367662 O\n0.403209 0.228261 0.898611 O\n0.396574 0.725550 0.396952 O\n0.394681 0.731659 0.894913 O\n0.899902 0.229911 0.403638 O\n0.902620 0.232116 0.898083 O\n0.893963 0.732281 0.395526 O\n0.897396 0.731741 0.896205 O\n0.150807 0.240725 0.336788 O\n0.149759 0.228990 0.842525 O\n0.146053 0.732068 0.355059 O\n0.146249 0.731154 0.854957 O\n0.656267 0.223595 0.351636 O\n0.651711 0.230512 0.853846 O\n0.645931 0.728639 0.354089 O\n0.645522 0.729024 0.854899 O\n0.351553 0.265418 0.638107 O\n0.356311 0.769454 0.145289 O\n0.355384 0.769188 0.644954 O\n0.864275 0.272327 0.144196 O\n0.851987 0.272051 0.648514 O\n0.857058 0.769562 0.143562 O\n0.857147 0.772040 0.646962 O\n0.356806 0.486145 0.145930 O\n0.355365 0.481307 0.644297 O\n0.352372 0.998708 0.160539 O\n0.356372 0.983433 0.640425 O\n0.855563 0.481507 0.143624 O\n0.856653 0.477044 0.646559 O\n0.852948 0.979878 0.146281 O\n0.853268 0.979443 0.645644 O\n0.145878 0.012107 0.357281 O\n0.146408 0.025256 0.860412 O\n0.147187 0.518799 0.354972 O\n0.147377 0.514859 0.854935 O\n0.630057 0.029131 0.358181 O\n0.648416 0.020083 0.849400 O\n0.647271 0.518918 0.353034 O\n0.644962 0.520909 0.853849 O\n0.394108 0.022184 0.896273 O\n0.396915 0.522547 0.395345 O\n0.393077 0.512315 0.895487 O\n0.890908 0.021064 0.393836 O\n0.895057 0.016448 0.896660 O\n0.895674 0.516467 0.395652 O\n0.896920 0.517451 0.897392 O\n0.105266 0.482446 0.104422 O\n0.105860 0.479710 0.605541 O\n0.106049 0.983297 0.104776 O\n0.100653 0.977309 0.606313 O\n0.606348 0.481154 0.106001 O\n0.606525 0.480802 0.604971 O\n0.603185 0.985911 0.095323 O\n0.599457 0.980290 0.599256 O\n0.014353 0.374444 0.277790 O\n0.014496 0.374814 0.784989 O\n0.008285 0.875486 0.286395 O\n0.013593 0.874744 0.788603 O\n0.496278 0.377981 0.285720 O\n0.507171 0.374941 0.782528 O\n0.505791 0.872209 0.296260 O\n0.507212 0.874633 0.784103 O\n0.493641 0.125959 0.715722 O\n0.492001 0.625476 0.208188 O\n0.487942 0.623790 0.714068 O\n0.998840 0.128140 0.214279 O\n0.988789 0.123973 0.714543 O\n0.991468 0.625390 0.213637 O\n0.989103 0.624842 0.711466 O\n0.228787 0.150108 0.062519 O\n0.245392 0.119713 0.519047 O\n0.239360 0.624840 0.038604 O\n0.235496 0.626080 0.539774 O\n0.745868 0.124207 0.038800 O\n0.743493 0.126459 0.541574 O\n0.742997 0.625782 0.037399 O\n0.744242 0.623366 0.538634 O\n0.263993 0.374078 0.464455 O\n0.255442 0.361090 0.007546 O\n0.269708 0.877403 0.458320 O\n0.264154 0.879173 0.968235 O\n0.759999 0.374227 0.458471 O\n0.751356 0.375365 0.964934 O\n0.755048 0.876075 0.461410 O\n0.756306 0.874811 0.961200 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.047491812109036,
"density_atomic": 0.08588010008296496,
"volume": 1816.4860060630497,
"volume_molar": 7.012265651975576,
"formula_full": "Ca32 Ti12 Mn20 O92",
"formula_reduced": "Ca8Ti3Mn5O23",
"formula_anonymous": "A3B5C8D23",
"energy": -1250.9667699200002,
"energy_per_atom": -8.019017755897437,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1154.40276992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0000057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.001000Z",
"spacegroup": 1
},
{
"id": "mp-1247632",
"created_at": "2022-09-04T14:45:29.305909Z",
"structure_string": "Sr4 Ca28 Mn32 O92\n1.0\n10.904333 -0.004457 -0.023966\n-0.006066 15.288699 -0.012150\n-0.023588 -0.008624 10.755649\nSr Ca Mn O\n4 28 32 92\ndirect\n0.014452 0.123185 0.501067 Sr\n0.493373 0.380459 0.997177 Sr\n0.237256 0.383760 0.252548 Sr\n0.249558 0.119164 0.257961 Sr\n0.018480 0.117047 0.988336 Ca\n0.022643 0.625737 0.495072 Ca\n0.022402 0.626461 0.994936 Ca\n0.526921 0.129631 0.508465 Ca\n0.533482 0.121434 0.975030 Ca\n0.524053 0.625013 0.496204 Ca\n0.522111 0.625868 0.994966 Ca\n0.478221 0.381885 0.512134 Ca\n0.478858 0.870775 0.997150 Ca\n0.479802 0.865923 0.514808 Ca\n0.968640 0.383561 0.999109 Ca\n0.975400 0.377492 0.503414 Ca\n0.976389 0.872841 0.005055 Ca\n0.973424 0.872585 0.504742 Ca\n0.224041 0.379837 0.740083 Ca\n0.224188 0.871855 0.243519 Ca\n0.227240 0.872823 0.748475 Ca\n0.738027 0.382611 0.246990 Ca\n0.727621 0.377958 0.745222 Ca\n0.735034 0.867477 0.245776 Ca\n0.727872 0.873107 0.745887 Ca\n0.273850 0.120269 0.745219 Ca\n0.272444 0.626650 0.255066 Ca\n0.272835 0.625960 0.755402 Ca\n0.778771 0.120732 0.253973 Ca\n0.774439 0.123715 0.755814 Ca\n0.772509 0.625234 0.254758 Ca\n0.772351 0.625404 0.754872 Ca\n0.997871 0.996240 0.248245 Mn\n0.996810 0.996512 0.752853 Mn\n0.999965 0.502100 0.249100 Mn\n0.999492 0.501128 0.749209 Mn\n0.511323 0.984644 0.239536 Mn\n0.500933 0.998097 0.748491 Mn\n0.501547 0.505278 0.251149 Mn\n0.499966 0.502811 0.748064 Mn\n0.251673 0.000365 0.998542 Mn\n0.239672 0.993052 0.508802 Mn\n0.249127 0.503457 0.000090 Mn\n0.249715 0.502652 0.502615 Mn\n0.752233 0.998741 0.996867 Mn\n0.746586 0.998915 0.500218 Mn\n0.750190 0.503441 0.000379 Mn\n0.750592 0.500942 0.500216 Mn\n0.256284 0.246357 0.968991 Mn\n0.249973 0.250624 0.501419 Mn\n0.249618 0.750259 0.000364 Mn\n0.250291 0.749801 0.499906 Mn\n0.752333 0.248634 0.999772 Mn\n0.751083 0.249739 0.505710 Mn\n0.749795 0.750076 0.999318 Mn\n0.750183 0.748789 0.500454 Mn\n0.991555 0.251567 0.257840 Mn\n0.996194 0.250765 0.749394 Mn\n0.999895 0.748831 0.249391 Mn\n0.000066 0.749620 0.749722 Mn\n0.520570 0.257970 0.267249 Mn\n0.503110 0.251000 0.745393 Mn\n0.499283 0.748781 0.251222 Mn\n0.500409 0.748707 0.751187 Mn\n0.103977 0.269478 0.603991 O\n0.104266 0.770724 0.104060 O\n0.105235 0.772069 0.602981 O\n0.592442 0.253132 0.109967 O\n0.597954 0.267284 0.599252 O\n0.605568 0.773336 0.105815 O\n0.607506 0.767742 0.606101 O\n0.396329 0.221442 0.373651 O\n0.407116 0.230933 0.897722 O\n0.396137 0.727266 0.397534 O\n0.396438 0.730356 0.896603 O\n0.885779 0.233181 0.399850 O\n0.896830 0.231595 0.901616 O\n0.895516 0.729973 0.396890 O\n0.895523 0.729300 0.896327 O\n0.144511 0.239832 0.348792 O\n0.136713 0.228356 0.851714 O\n0.146153 0.730351 0.352241 O\n0.146162 0.730174 0.852649 O\n0.651070 0.219921 0.358469 O\n0.647423 0.229473 0.853508 O\n0.646971 0.728944 0.353418 O\n0.645644 0.729011 0.854713 O\n0.351977 0.267199 0.648433 O\n0.355816 0.772143 0.146623 O\n0.355000 0.770683 0.646707 O\n0.859650 0.273765 0.141512 O\n0.850506 0.271245 0.647696 O\n0.855560 0.769516 0.145273 O\n0.855234 0.771229 0.645811 O\n0.360223 0.488239 0.140876 O\n0.354478 0.481900 0.646338 O\n0.358907 0.990796 0.157644 O\n0.357452 0.978260 0.641443 O\n0.856439 0.481121 0.144202 O\n0.854721 0.479385 0.645903 O\n0.852683 0.979326 0.146880 O\n0.851151 0.978992 0.646072 O\n0.140516 0.009382 0.359773 O\n0.146730 0.021728 0.856704 O\n0.145804 0.520597 0.353715 O\n0.146959 0.518283 0.851907 O\n0.622867 0.030253 0.354895 O\n0.647510 0.020481 0.850561 O\n0.646557 0.520665 0.354465 O\n0.644455 0.519953 0.855113 O\n0.395205 0.020362 0.894635 O\n0.394713 0.520807 0.396125 O\n0.394029 0.519496 0.893278 O\n0.884805 0.018232 0.388512 O\n0.894038 0.017122 0.897023 O\n0.896132 0.519375 0.396539 O\n0.896331 0.519052 0.897726 O\n0.102479 0.481639 0.102790 O\n0.104353 0.479394 0.604321 O\n0.106012 0.981099 0.105412 O\n0.098455 0.977251 0.613048 O\n0.612958 0.484992 0.111475 O\n0.605994 0.482723 0.603027 O\n0.605288 0.984941 0.093852 O\n0.599712 0.980842 0.598984 O\n0.007803 0.376446 0.281777 O\n0.009495 0.376039 0.788365 O\n0.007697 0.873316 0.288558 O\n0.009813 0.873495 0.792241 O\n0.498919 0.379053 0.281173 O\n0.510197 0.375723 0.774832 O\n0.508708 0.871538 0.300400 O\n0.511676 0.874301 0.786418 O\n0.490442 0.124554 0.716861 O\n0.490322 0.628375 0.210009 O\n0.489489 0.625608 0.710643 O\n0.999573 0.127211 0.210756 O\n0.987491 0.124171 0.722646 O\n0.988444 0.625362 0.210038 O\n0.988745 0.625234 0.710319 O\n0.240272 0.135627 0.037626 O\n0.256699 0.120254 0.524397 O\n0.237654 0.626149 0.038602 O\n0.238268 0.626075 0.540562 O\n0.743551 0.124236 0.039038 O\n0.742749 0.124204 0.542886 O\n0.739952 0.626489 0.039257 O\n0.740539 0.625199 0.539930 O\n0.265514 0.375383 0.472876 O\n0.250634 0.366206 0.989288 O\n0.268058 0.875054 0.458073 O\n0.262938 0.876717 0.964684 O\n0.755221 0.375457 0.461438 O\n0.750231 0.375119 0.964199 O\n0.756531 0.875108 0.459470 O\n0.759602 0.874447 0.960430 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.354975782289189,
"density_atomic": 0.08700030643979854,
"volume": 1793.0971324560455,
"volume_molar": 6.921976492309405,
"formula_full": "Sr4 Ca28 Mn32 O92",
"formula_reduced": "SrCa7Mn8O23",
"formula_anonymous": "AB7C8D23",
"energy": -1199.88333668,
"energy_per_atom": -7.69155985051282,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1083.30333668,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 104.0072811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.548000Z",
"spacegroup": 1
}
]
}