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"updated_at": "2021-11-28T01:36:41.149000Z",
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{
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"created_at": "2022-09-04T14:40:25.463455Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O80\n1.0\n-0.013575 0.007979 10.904118\n11.162224 0.002347 -0.013689\n-5.570524 15.398541 -5.434344\nSr Ca Ti Mn O\n4 28 4 28 80\ndirect\n0.309781 0.561618 0.609732 Sr\n0.057249 0.297264 0.609917 Sr\n0.561453 0.300129 0.611166 Sr\n0.446669 0.202001 0.888029 Sr\n0.305832 0.066528 0.112438 Ca\n0.304320 0.059659 0.603470 Ca\n0.310704 0.565695 0.111053 Ca\n0.807378 0.069106 0.112970 Ca\n0.805438 0.061935 0.604916 Ca\n0.804411 0.562867 0.112088 Ca\n0.805175 0.565006 0.606141 Ca\n0.199617 0.435409 0.392337 Ca\n0.199968 0.436566 0.893089 Ca\n0.196555 0.934287 0.391516 Ca\n0.193260 0.936167 0.889254 Ca\n0.699873 0.435401 0.392831 Ca\n0.694897 0.432663 0.891565 Ca\n0.700281 0.935203 0.390973 Ca\n0.696568 0.938067 0.889433 Ca\n0.057958 0.295738 0.111580 Ca\n0.060523 0.794681 0.111324 Ca\n0.055332 0.795993 0.606692 Ca\n0.556824 0.298161 0.111402 Ca\n0.552176 0.793684 0.112578 Ca\n0.556613 0.794845 0.606872 Ca\n0.448634 0.206070 0.392189 Ca\n0.449234 0.705476 0.392076 Ca\n0.441247 0.702582 0.891368 Ca\n0.947385 0.204305 0.390778 Ca\n0.948578 0.205209 0.888924 Ca\n0.949131 0.705095 0.391681 Ca\n0.948354 0.705599 0.889662 Ca\n0.006461 0.001331 0.000699 Ti\n0.005867 0.500189 0.000033 Ti\n0.505679 0.000965 0.002293 Ti\n0.755622 0.751069 0.002171 Ti\n0.005195 0.996102 0.497420 Mn\n0.003815 0.499922 0.497639 Mn\n0.505930 0.998139 0.498132 Mn\n0.507020 0.501789 0.001575 Mn\n0.506625 0.501221 0.498268 Mn\n0.255595 0.251080 0.001632 Mn\n0.254377 0.248253 0.496310 Mn\n0.254860 0.751339 0.000621 Mn\n0.256523 0.749523 0.498284 Mn\n0.757198 0.249681 0.001109 Mn\n0.755338 0.248642 0.497587 Mn\n0.756786 0.749742 0.499037 Mn\n0.109294 0.093711 0.249748 Mn\n0.102885 0.093143 0.747139 Mn\n0.111864 0.595092 0.250577 Mn\n0.106546 0.599131 0.749098 Mn\n0.610107 0.095015 0.250696 Mn\n0.609120 0.092616 0.745604 Mn\n0.612742 0.595678 0.251981 Mn\n0.615875 0.601928 0.753693 Mn\n0.359075 0.404592 0.252302 Mn\n0.363555 0.404264 0.751942 Mn\n0.359634 0.904771 0.252969 Mn\n0.361602 0.904324 0.748473 Mn\n0.858904 0.403396 0.252151 Mn\n0.862335 0.404745 0.751049 Mn\n0.857602 0.904222 0.249843 Mn\n0.860806 0.904184 0.748683 Mn\n0.123359 0.117183 0.486038 O\n0.122480 0.119652 0.985006 O\n0.121285 0.620403 0.485315 O\n0.122649 0.620492 0.985995 O\n0.621821 0.117007 0.483871 O\n0.628013 0.116816 0.989316 O\n0.622820 0.619673 0.484571 O\n0.624590 0.621567 0.986344 O\n0.140334 0.380322 0.017213 O\n0.130350 0.377244 0.504820 O\n0.138581 0.883070 0.015354 O\n0.136753 0.879934 0.513009 O\n0.640918 0.376029 0.014091 O\n0.636085 0.380737 0.507959 O\n0.639277 0.880828 0.017511 O\n0.636449 0.878370 0.511677 O\n0.372923 0.114233 0.486631 O\n0.370962 0.116389 0.989736 O\n0.373704 0.616536 0.483625 O\n0.370212 0.623626 0.989238 O\n0.872351 0.113933 0.484550 O\n0.874816 0.116930 0.986820 O\n0.872568 0.617280 0.484697 O\n0.873884 0.614687 0.984196 O\n0.385550 0.383912 0.014344 O\n0.384623 0.380010 0.506547 O\n0.387984 0.883441 0.014245 O\n0.387697 0.882368 0.512095 O\n0.886966 0.383115 0.012842 O\n0.882629 0.384942 0.510213 O\n0.890033 0.886576 0.017243 O\n0.887720 0.882198 0.513827 O\n0.081429 0.096040 0.128039 O\n0.076170 0.083447 0.630938 O\n0.078446 0.594037 0.127401 O\n0.073485 0.589040 0.631358 O\n0.578424 0.095034 0.128013 O\n0.580625 0.083776 0.629612 O\n0.579764 0.593514 0.129540 O\n0.578399 0.591932 0.629210 O\n0.446294 0.408996 0.366893 O\n0.448792 0.413993 0.870773 O\n0.445865 0.907337 0.367900 O\n0.453612 0.907246 0.873166 O\n0.944033 0.409140 0.367084 O\n0.957749 0.405081 0.873942 O\n0.949756 0.903126 0.370460 O\n0.952304 0.905385 0.872531 O\n0.334361 0.290164 0.140283 O\n0.321967 0.293535 0.631754 O\n0.331127 0.792295 0.139599 O\n0.327986 0.789060 0.626697 O\n0.836031 0.291847 0.139277 O\n0.821473 0.284240 0.627075 O\n0.833762 0.779547 0.127442 O\n0.828759 0.783545 0.627154 O\n0.199174 0.212132 0.369381 O\n0.187387 0.208467 0.859973 O\n0.200351 0.715925 0.371093 O\n0.192747 0.713854 0.861880 O\n0.700037 0.214902 0.370786 O\n0.693053 0.205074 0.859991 O\n0.699637 0.716232 0.371877 O\n0.707830 0.724343 0.874953 O\n0.419201 0.071311 0.250523 O\n0.425049 0.075744 0.741779 O\n0.421619 0.570175 0.250055 O\n0.431540 0.573235 0.757303 O\n0.919897 0.078916 0.249883 O\n0.921156 0.082380 0.748180 O\n0.921172 0.568672 0.250047 O\n0.926639 0.581245 0.749435 O\n0.176281 0.418971 0.250684 O\n0.180928 0.438529 0.757768 O\n0.175335 0.918308 0.250522 O\n0.171734 0.930190 0.750753 O\n0.675336 0.419176 0.250505 O\n0.679511 0.432054 0.759450 O\n0.667915 0.919095 0.249469 O\n0.671217 0.927397 0.749832 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.969988603658636,
"density_atomic": 0.0768063207125673,
"volume": 1874.8456984275026,
"volume_molar": 7.84068381889648,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O80",
"formula_reduced": "SrCa7TiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1134.9204714,
"energy_per_atom": -7.8813921625,
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"formation_energy": null,
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"band_gap": 0.0,
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"total_magnetization": 115.6730124,
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"updated_at": "2021-11-28T01:34:48.132000Z",
"spacegroup": 1
},
{
"id": "mp-704755",
"created_at": "2022-09-04T14:43:10.245400Z",
"structure_string": "Fe12 P4 W4 C60 Br4 O60\n1.0\n28.677058 0.000000 0.000000\n0.000000 9.225003 0.000000\n0.000000 9.097472 9.348294\nFe P W C Br O\n12 4 4 60 4 60\ndirect\n0.542293 0.025524 0.793114 Fe\n0.930074 0.838395 0.220059 Fe\n0.188091 0.979336 0.709802 Fe\n0.811909 0.020664 0.290198 Fe\n0.688091 0.020664 0.790198 Fe\n0.957707 0.025524 0.293114 Fe\n0.311909 0.979336 0.209802 Fe\n0.042293 0.974476 0.706886 Fe\n0.069926 0.161605 0.779941 Fe\n0.457707 0.974476 0.206886 Fe\n0.569926 0.838395 0.720059 Fe\n0.430074 0.161605 0.279941 Fe\n0.614454 0.055452 0.705868 P\n0.885546 0.055452 0.205868 P\n0.114454 0.944548 0.794132 P\n0.385546 0.944548 0.294132 P\n0.159848 0.610321 0.011427 W\n0.340152 0.610321 0.511427 W\n0.840152 0.389679 0.988573 W\n0.659848 0.389679 0.488573 W\n0.404833 0.485575 0.536404 C\n0.517922 0.681181 0.789794 C\n0.592493 0.827813 0.595927 C\n0.092493 0.172187 0.904073 C\n0.395266 0.367773 0.132573 C\n0.747480 0.099308 0.780934 C\n0.962172 0.248153 0.262081 C\n0.169468 0.324372 0.209405 C\n0.537828 0.248153 0.762081 C\n0.433185 0.136772 0.031463 C\n0.811441 0.511632 0.061132 C\n0.983659 0.075775 0.639049 C\n0.669468 0.675628 0.290595 C\n0.867117 0.307086 0.886286 C\n0.687546 0.775318 0.968610 C\n0.095167 0.485575 0.036404 C\n0.688559 0.511632 0.561132 C\n0.812454 0.775318 0.468610 C\n0.330532 0.324372 0.709405 C\n0.604734 0.632227 0.867427 C\n0.312454 0.224682 0.031390 C\n0.161373 0.857637 0.657269 C\n0.104734 0.367773 0.632573 C\n0.017922 0.318819 0.710206 C\n0.202261 0.082766 0.785244 C\n0.226082 0.669653 0.040458 C\n0.407507 0.172187 0.404073 C\n0.904833 0.514425 0.963596 C\n0.016341 0.924225 0.360951 C\n0.907507 0.827813 0.095927 C\n0.311441 0.488368 0.438868 C\n0.037828 0.751847 0.737919 C\n0.247480 0.900692 0.719066 C\n0.895266 0.632227 0.367427 C\n0.726082 0.330347 0.459542 C\n0.752520 0.099308 0.280934 C\n0.702261 0.917234 0.714756 C\n0.462172 0.751847 0.237919 C\n0.982078 0.681181 0.289794 C\n0.187546 0.224682 0.531390 C\n0.933185 0.863228 0.468537 C\n0.516341 0.075775 0.139049 C\n0.482078 0.318819 0.210206 C\n0.566815 0.863228 0.968537 C\n0.132883 0.692914 0.113714 C\n0.483659 0.924225 0.860951 C\n0.773918 0.330347 0.959542 C\n0.252520 0.900692 0.219066 C\n0.273918 0.669653 0.540458 C\n0.838627 0.142363 0.342731 C\n0.661373 0.142363 0.842731 C\n0.595167 0.514425 0.463596 C\n0.367117 0.692914 0.613714 C\n0.797739 0.917234 0.214756 C\n0.188559 0.488368 0.938868 C\n0.338627 0.857637 0.157269 C\n0.066815 0.136772 0.531463 C\n0.297739 0.082766 0.285244 C\n0.830532 0.675628 0.790595 C\n0.632883 0.307086 0.386286 C\n0.980347 0.138783 0.063611 Br\n0.519653 0.138783 0.563611 Br\n0.480347 0.861217 0.436389 Br\n0.019653 0.861217 0.936389 Br\n0.737179 0.311641 0.932552 O\n0.464360 0.614333 0.251036 O\n0.143803 0.785705 0.622137 O\n0.856197 0.214295 0.377863 O\n0.964360 0.385667 0.248964 O\n0.946273 0.135081 0.595780 O\n0.295476 0.405273 0.409715 O\n0.439384 0.398649 0.567206 O\n0.704524 0.594727 0.590285 O\n0.372631 0.501587 0.038492 O\n0.035640 0.614333 0.751036 O\n0.204524 0.405273 0.909715 O\n0.188641 0.383751 0.416625 O\n0.175632 0.158717 0.317494 O\n0.795476 0.594727 0.090285 O\n0.127369 0.501587 0.538492 O\n0.288815 0.155414 0.327534 O\n0.560616 0.601351 0.432794 O\n0.762821 0.311641 0.432552 O\n0.311359 0.383751 0.916625 O\n0.484782 0.581803 0.835935 O\n0.785176 0.146464 0.777089 O\n0.015218 0.581803 0.335935 O\n0.984782 0.418197 0.664065 O\n0.119076 0.728519 0.177336 O\n0.811359 0.616249 0.583375 O\n0.515218 0.418197 0.164065 O\n0.711185 0.844586 0.672466 O\n0.643803 0.214295 0.877863 O\n0.060616 0.398649 0.067206 O\n0.417238 0.239921 0.917798 O\n0.237179 0.688359 0.567448 O\n0.392573 0.188483 0.477898 O\n0.285176 0.853536 0.722911 O\n0.917238 0.760079 0.582202 O\n0.553727 0.135081 0.095780 O\n0.082762 0.239921 0.417798 O\n0.675632 0.841283 0.182506 O\n0.053727 0.864919 0.404220 O\n0.324368 0.158717 0.817494 O\n0.582762 0.760079 0.082202 O\n0.688641 0.616249 0.083375 O\n0.214824 0.853536 0.222911 O\n0.535640 0.385667 0.748964 O\n0.714824 0.146464 0.277089 O\n0.607427 0.811517 0.522102 O\n0.380924 0.728519 0.677336 O\n0.356197 0.785705 0.122137 O\n0.619076 0.271481 0.322664 O\n0.446273 0.864919 0.904220 O\n0.824368 0.841283 0.682506 O\n0.627369 0.498413 0.961508 O\n0.939384 0.601351 0.932794 O\n0.788815 0.844586 0.172466 O\n0.892573 0.811517 0.022102 O\n0.872631 0.498413 0.461508 O\n0.262821 0.688359 0.067448 O\n0.211185 0.155414 0.827534 O\n0.880924 0.271481 0.822664 O\n0.107427 0.188483 0.977898 O\n",
"nsites": 144,
"nelements": 6,
"elements": [
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"W",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-Fe-O-P-W",
"density": 2.369971987508381,
"density_atomic": 0.05822761730889361,
"volume": 2473.053280474962,
"volume_molar": 10.342413168055542,
"formula_full": "Fe12 P4 W4 C60 Br4 O60",
"formula_reduced": "Fe3PWC15BrO15",
"formula_anonymous": "ABCD3E15F15",
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"updated_at": "2021-11-28T01:36:05.955000Z",
"spacegroup": 14
},
{
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C\n0.010583 0.847296 0.646018 C\n0.812613 0.518144 0.842869 C\n0.251059 0.823693 0.656837 C\n0.748800 0.596695 0.971596 C\n0.592837 0.492579 0.798181 C\n0.604455 0.806066 0.327670 C\n0.489417 0.347296 0.646018 C\n0.092837 0.007421 0.201819 C\n0.136800 0.871990 0.159077 C\n0.288800 0.246879 0.110094 C\n0.714119 0.557521 0.471471 C\n0.711200 0.753121 0.889906 C\n0.407163 0.507421 0.201819 C\n0.636800 0.628010 0.840923 C\n0.104455 0.693934 0.672330 C\n0.785881 0.057521 0.471471 C\n0.363200 0.371990 0.159077 C\n0.272440 0.908322 0.608187 N\n0.627733 0.709905 0.343190 N\n0.174661 0.952720 0.165787 N\n0.151480 0.274278 0.703702 N\n0.539411 0.677814 0.793906 N\n0.199978 0.841891 0.103382 N\n0.674661 0.547280 0.834213 N\n0.300022 0.341891 0.103382 N\n0.772440 0.591678 0.391813 N\n0.348520 0.774278 0.703702 N\n0.372267 0.290095 0.656810 N\n0.127733 0.790095 0.656810 N\n0.848520 0.725722 0.296298 N\n0.651480 0.225722 0.296298 N\n0.872267 0.209905 0.343190 N\n0.800022 0.158109 0.896618 N\n0.825339 0.047280 0.834213 N\n0.699978 0.658109 0.896618 N\n0.325339 0.452720 0.165787 N\n0.460589 0.322186 0.206094 N\n0.039411 0.822186 0.206094 N\n0.960589 0.177814 0.793906 N\n0.227560 0.408322 0.608187 N\n0.727560 0.091678 0.391813 N\n0.572178 0.389440 0.366935 Cl\n0.493836 0.183434 0.473016 Cl\n0.404245 0.652579 0.972216 Cl\n0.258748 0.330830 0.354846 Cl\n0.427822 0.610560 0.633065 Cl\n0.338617 0.137150 0.321604 Cl\n0.919586 0.639175 0.155770 Cl\n0.235112 0.070488 0.836912 Cl\n0.080414 0.360825 0.844230 Cl\n0.904245 0.847421 0.027784 Cl\n0.764888 0.929512 0.163088 Cl\n0.580414 0.139175 0.155770 Cl\n0.927822 0.889440 0.366935 Cl\n0.130922 0.759962 0.854417 Cl\n0.095755 0.152579 0.972216 Cl\n0.741252 0.669170 0.645154 Cl\n0.735112 0.429512 0.163088 Cl\n0.072178 0.110560 0.633065 Cl\n0.506164 0.816566 0.526984 Cl\n0.419586 0.860825 0.844230 Cl\n0.661383 0.862850 0.678396 Cl\n0.758748 0.169170 0.645154 Cl\n0.161383 0.637150 0.321604 Cl\n0.630922 0.740038 0.145583 Cl\n0.838617 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],
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},
{
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"created_at": "2022-09-04T14:42:26.540453Z",
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"volume_molar": 10.519202578561949,
"formula_full": "Rb12 Na12 Sc8 Mo24 O96",
"formula_reduced": "Rb3Na3Sc2(MoO4)6",
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"updated_at": "2021-11-28T01:35:44.113000Z",
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},
{
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N\n0.579972 0.655811 0.937277 N\n0.420028 0.344189 0.062723 N\n0.519659 0.672360 0.084142 N\n0.480341 0.327640 0.915858 N\n0.669147 0.786245 0.828640 N\n0.330853 0.213755 0.171360 N\n0.588259 0.943249 0.863048 N\n0.411741 0.056751 0.136952 N\n0.757284 0.921882 0.992081 N\n0.242716 0.078118 0.007919 N\n0.890276 0.793636 0.981253 N\n0.109724 0.206364 0.018747 N\n0.997269 0.971854 0.108994 N\n0.002731 0.028146 0.891006 N\n0.899088 0.156740 0.433143 N\n0.100912 0.843260 0.566857 N\n0.054523 0.150505 0.577183 N\n0.945477 0.849495 0.422817 N\n0.811416 0.152149 0.570155 N\n0.188584 0.847851 0.429845 N\n0.586868 0.079383 0.428241 N\n0.413132 0.920617 0.571759 N\n0.593548 0.189328 0.585348 N\n0.406452 0.810672 0.414652 N\n0.288006 0.790087 0.920464 N\n0.711994 0.209913 0.079536 N\n0.344726 0.686607 0.603098 N\n0.655274 0.313393 0.396902 N\n0.166553 0.416962 0.689085 N\n0.833447 0.583038 0.310915 N\n0.224188 0.117681 0.372214 N\n0.775812 0.882319 0.627786 N\n0.831665 0.263146 0.833493 N\n0.168335 0.736854 0.166507 N\n0.728418 0.922227 0.257046 N\n0.271582 0.077773 0.742954 N\n0.269873 0.691965 0.862853 O\n0.730127 0.308035 0.137147 O\n0.402983 0.841258 0.000841 O\n0.597017 0.158742 0.999159 O\n0.190133 0.837618 0.897728 O\n0.809867 0.162382 0.102272 O\n0.324340 0.751534 0.676981 O\n0.675660 0.248466 0.323019 O\n0.231629 0.624290 0.523530 O\n0.768371 0.375710 0.476470 O\n0.478966 0.685388 0.607855 O\n0.521034 0.314612 0.392145 O\n0.289939 0.421658 0.753952 O\n0.710061 0.578342 0.246048 O\n0.047415 0.407659 0.712283 O\n0.952585 0.592341 0.287717 O\n0.170885 0.422148 0.605327 O\n0.829115 0.577852 0.394673 O\n0.287134 0.063607 0.319302 O\n0.712866 0.936393 0.680698 O\n0.114745 0.145470 0.331018 O\n0.885255 0.854530 0.668982 O\n0.271291 0.144417 0.468201 O\n0.728709 0.855583 0.531799 O\n0.758078 0.318086 0.794929 O\n0.241922 0.681914 0.205071 O\n0.871351 0.189433 0.779574 O\n0.128649 0.810567 0.220426 O\n0.865262 0.282663 0.927647 O\n0.134738 0.717337 0.072353 O\n0.826860 0.876378 0.239387 O\n0.173140 0.123622 0.760613 O\n0.664376 0.900637 0.320119 O\n0.335624 0.099363 0.679881 O\n0.694729 0.987389 0.213750 O\n0.305271 0.012611 0.786250 O\n",
"nsites": 166,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-O",
"density": 1.7223871578635055,
"density_atomic": 0.10329828761675613,
"volume": 1606.9966291781293,
"volume_molar": 5.8298553625037455,
"formula_full": "Mn2 H60 C16 N52 O36",
"formula_reduced": "MnH30C8(N13O9)2",
"formula_anonymous": "AB8C18D26E30",
"energy": -1061.05656217,
"energy_per_atom": -6.391907001024096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1032.98856217,
"band_gap": 1.6095,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9792677,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.752000Z",
"spacegroup": 2
},
{
"id": "mp-1247590",
"created_at": "2022-09-04T14:40:37.474951Z",
"structure_string": "Sr4 Ca28 Mn32 O84\n1.0\n11.014219 -0.044711 -0.131589\n-0.059183 15.501537 -0.021457\n-0.128413 -0.013569 10.963002\nSr Ca Mn O\n4 28 32 84\ndirect\n0.003290 0.116795 0.503182 Sr\n0.506983 0.384793 0.986201 Sr\n0.237966 0.384542 0.247026 Sr\n0.230623 0.120721 0.242976 Sr\n0.999699 0.108711 0.003743 Ca\n0.008823 0.622005 0.509005 Ca\n0.016627 0.619738 0.992751 Ca\n0.541609 0.125485 0.477636 Ca\n0.544280 0.129325 0.983373 Ca\n0.530099 0.629891 0.511533 Ca\n0.533175 0.622217 0.974400 Ca\n0.501957 0.379890 0.513043 Ca\n0.515378 0.859587 0.984246 Ca\n0.492296 0.867154 0.508820 Ca\n0.967252 0.387603 0.003776 Ca\n0.958783 0.385840 0.499262 Ca\n0.957840 0.880387 0.000104 Ca\n0.968402 0.873300 0.512502 Ca\n0.233043 0.399501 0.769387 Ca\n0.228310 0.888876 0.271028 Ca\n0.218892 0.871953 0.739262 Ca\n0.762333 0.384035 0.254071 Ca\n0.740531 0.383488 0.754050 Ca\n0.762565 0.868833 0.256972 Ca\n0.739412 0.867438 0.749794 Ca\n0.226891 0.112688 0.749089 Ca\n0.238350 0.624783 0.259790 Ca\n0.267952 0.627729 0.741072 Ca\n0.778748 0.119303 0.249486 Ca\n0.784041 0.122848 0.753894 Ca\n0.781701 0.620909 0.252850 Ca\n0.772454 0.622861 0.758853 Ca\n0.991921 0.994365 0.253078 Mn\n0.993399 0.992646 0.754931 Mn\n0.003339 0.502408 0.250262 Mn\n0.996777 0.499925 0.752151 Mn\n0.507545 0.981868 0.229074 Mn\n0.508423 0.992045 0.735113 Mn\n0.509978 0.493919 0.244913 Mn\n0.495318 0.502408 0.747199 Mn\n0.241598 0.995117 0.012235 Mn\n0.243759 0.999699 0.517952 Mn\n0.253530 0.509879 0.007289 Mn\n0.238318 0.496482 0.511379 Mn\n0.742282 0.999887 0.994654 Mn\n0.744245 0.998418 0.495965 Mn\n0.752882 0.503549 0.000349 Mn\n0.744102 0.503505 0.503694 Mn\n0.265380 0.240927 0.952364 Mn\n0.268785 0.245846 0.472354 Mn\n0.259992 0.753542 0.975039 Mn\n0.248747 0.751051 0.498672 Mn\n0.759182 0.248638 0.003342 Mn\n0.751620 0.249562 0.505478 Mn\n0.754611 0.746485 0.000063 Mn\n0.752921 0.745955 0.505839 Mn\n0.988105 0.253160 0.259529 Mn\n0.997136 0.255525 0.762982 Mn\n0.997441 0.750099 0.263560 Mn\n0.996814 0.749182 0.748763 Mn\n0.522680 0.256570 0.258720 Mn\n0.516845 0.248276 0.748492 Mn\n0.520415 0.749206 0.262928 Mn\n0.502918 0.747773 0.747062 Mn\n0.098585 0.770603 0.606928 O\n0.585154 0.255018 0.100097 O\n0.585049 0.252310 0.590533 O\n0.597410 0.755695 0.108776 O\n0.602297 0.763043 0.602657 O\n0.403223 0.203830 0.354584 O\n0.404537 0.190613 0.850587 O\n0.406059 0.698878 0.362282 O\n0.410227 0.731346 0.898035 O\n0.896015 0.243281 0.413829 O\n0.912574 0.235921 0.922223 O\n0.893335 0.729517 0.407109 O\n0.898424 0.732026 0.901394 O\n0.144144 0.246974 0.336421 O\n0.170274 0.253752 0.793569 O\n0.160036 0.749688 0.335545 O\n0.144926 0.737023 0.847571 O\n0.655834 0.218840 0.350949 O\n0.659997 0.228187 0.853522 O\n0.658606 0.721250 0.354345 O\n0.649443 0.728640 0.854543 O\n0.355779 0.765920 0.644863 O\n0.848149 0.271370 0.153916 O\n0.853295 0.273534 0.651617 O\n0.866079 0.770251 0.140940 O\n0.851701 0.770246 0.647546 O\n0.362299 0.515543 0.162294 O\n0.349004 0.494510 0.646636 O\n0.350595 0.000990 0.161996 O\n0.348892 0.994689 0.669288 O\n0.861089 0.487083 0.142823 O\n0.853267 0.479515 0.643776 O\n0.844979 0.979488 0.139615 O\n0.848456 0.979922 0.643815 O\n0.146965 0.010315 0.370124 O\n0.148782 0.000381 0.863644 O\n0.148586 0.509868 0.357299 O\n0.145998 0.523851 0.859178 O\n0.628150 0.024240 0.339962 O\n0.632917 0.032057 0.842689 O\n0.625200 0.528438 0.365307 O\n0.640883 0.513473 0.856949 O\n0.391697 0.517812 0.897607 O\n0.881270 0.013783 0.386556 O\n0.886424 0.012298 0.894018 O\n0.888074 0.516594 0.389933 O\n0.891824 0.517255 0.895123 O\n0.109896 0.483900 0.105176 O\n0.095883 0.473875 0.614537 O\n0.096022 0.974471 0.118641 O\n0.097699 0.978225 0.620422 O\n0.616083 0.493992 0.109340 O\n0.599724 0.488753 0.609279 O\n0.586632 0.992218 0.076238 O\n0.588158 0.994599 0.579905 O\n0.996536 0.378628 0.279591 O\n0.005946 0.378552 0.796684 O\n0.995848 0.872001 0.293908 O\n0.997543 0.870847 0.791364 O\n0.478967 0.377375 0.290528 O\n0.484960 0.370825 0.758908 O\n0.475279 0.870094 0.291932 O\n0.518194 0.873222 0.778380 O\n0.489461 0.626653 0.719676 O\n0.995170 0.128716 0.217099 O\n0.002269 0.128609 0.732813 O\n0.006396 0.628413 0.217255 O\n0.986910 0.623883 0.716256 O\n0.223729 0.126379 0.016824 O\n0.245488 0.127861 0.538627 O\n0.228997 0.650415 0.051883 O\n0.230197 0.625037 0.523943 O\n0.750815 0.124131 0.036780 O\n0.751223 0.124356 0.538519 O\n0.747708 0.625750 0.036220 O\n0.745689 0.625343 0.546268 O\n0.285908 0.372648 0.483175 O\n0.277632 0.360812 0.998407 O\n0.282055 0.880915 0.474942 O\n0.291757 0.874029 0.992565 O\n0.736771 0.376260 0.467158 O\n0.751227 0.375221 0.970282 O\n0.744399 0.872795 0.465554 O\n0.740718 0.873780 0.964921 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.058966966251043,
"density_atomic": 0.0790809835905667,
"volume": 1871.4992312975533,
"volume_molar": 7.615156623720043,
"formula_full": "Sr4 Ca28 Mn32 O84",
"formula_reduced": "SrCa7Mn8O21",
"formula_anonymous": "AB7C8D21",
"energy": -1143.73988475,
"energy_per_atom": -7.727972194256758,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1032.65588475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 120.0000025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.601000Z",
"spacegroup": 1
}
]
}