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{
"count": 146323,
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"results": [
{
"id": "mp-1076473",
"created_at": "2022-09-04T14:40:37.468196Z",
"structure_string": "Ba4 Sr28 Mn4 Fe28 O80\n1.0\n-0.003408 0.016031 11.267288\n11.524766 -0.005972 -0.003581\n-5.768710 15.907649 -5.609495\nBa Sr Mn Fe O\n4 28 4 28 80\ndirect\n0.308469 0.062646 0.114201 Ba\n0.308218 0.561780 0.113533 Ba\n0.807401 0.063064 0.114160 Ba\n0.056434 0.800998 0.113230 Ba\n0.305928 0.061695 0.608987 Sr\n0.306508 0.559767 0.608219 Sr\n0.806306 0.063725 0.608703 Sr\n0.805777 0.561688 0.108831 Sr\n0.806924 0.561989 0.608223 Sr\n0.197896 0.436953 0.391790 Sr\n0.197309 0.436831 0.889481 Sr\n0.197817 0.937467 0.392937 Sr\n0.197800 0.937600 0.890881 Sr\n0.697164 0.436576 0.391191 Sr\n0.697354 0.437400 0.889429 Sr\n0.697425 0.936982 0.391396 Sr\n0.697996 0.938536 0.891532 Sr\n0.054976 0.297544 0.108114 Sr\n0.056626 0.297270 0.609620 Sr\n0.055414 0.795751 0.607859 Sr\n0.555900 0.296903 0.108215 Sr\n0.557775 0.298142 0.609717 Sr\n0.557335 0.794438 0.108436 Sr\n0.556406 0.796191 0.607633 Sr\n0.448033 0.206385 0.393958 Sr\n0.447417 0.202647 0.890094 Sr\n0.448563 0.705473 0.393442 Sr\n0.448482 0.700750 0.890591 Sr\n0.948813 0.206448 0.393411 Sr\n0.946801 0.204570 0.889882 Sr\n0.947789 0.704659 0.391898 Sr\n0.947791 0.702622 0.890285 Sr\n0.110310 0.594740 0.749249 Mn\n0.609001 0.597793 0.749185 Mn\n0.360854 0.404640 0.749499 Mn\n0.359875 0.902757 0.749372 Mn\n0.000784 0.997990 0.993897 Fe\n0.003850 0.000100 0.499863 Fe\n0.000838 0.496850 0.995593 Fe\n0.004489 0.500351 0.501101 Fe\n0.501103 0.998140 0.995757 Fe\n0.504287 0.000337 0.499918 Fe\n0.502743 0.497707 0.996050 Fe\n0.504502 0.500311 0.501327 Fe\n0.252603 0.248773 0.996815 Fe\n0.254729 0.251019 0.501651 Fe\n0.252001 0.746869 0.994446 Fe\n0.253870 0.750287 0.500505 Fe\n0.753349 0.250980 0.998628 Fe\n0.754741 0.250260 0.500456 Fe\n0.749860 0.745790 0.994637 Fe\n0.754442 0.749820 0.499587 Fe\n0.110898 0.095088 0.253867 Fe\n0.107689 0.087277 0.749478 Fe\n0.105746 0.589195 0.251030 Fe\n0.610517 0.092191 0.252332 Fe\n0.608553 0.090237 0.749684 Fe\n0.611513 0.591417 0.252145 Fe\n0.358683 0.409493 0.252247 Fe\n0.363153 0.910527 0.254013 Fe\n0.857471 0.411105 0.250555 Fe\n0.858275 0.410866 0.749435 Fe\n0.857253 0.906823 0.252258 Fe\n0.857065 0.909420 0.749190 Fe\n0.124503 0.121475 0.491672 O\n0.121847 0.122102 0.988989 O\n0.124703 0.622283 0.492088 O\n0.122194 0.619804 0.988447 O\n0.625168 0.122067 0.492078 O\n0.622510 0.123366 0.989817 O\n0.624958 0.622631 0.492555 O\n0.624779 0.621547 0.992296 O\n0.128498 0.373121 0.003849 O\n0.132364 0.377699 0.507525 O\n0.128933 0.875667 0.001682 O\n0.132775 0.878323 0.508374 O\n0.632659 0.378065 0.007198 O\n0.633487 0.377266 0.508162 O\n0.627833 0.874409 0.004163 O\n0.633841 0.878124 0.509254 O\n0.375052 0.119575 0.492535 O\n0.373795 0.119933 0.989773 O\n0.374603 0.620601 0.492373 O\n0.375679 0.620018 0.991084 O\n0.874829 0.119250 0.491930 O\n0.874129 0.120012 0.989148 O\n0.874456 0.619692 0.491511 O\n0.871230 0.615720 0.989471 O\n0.383360 0.376252 0.004773 O\n0.382893 0.380729 0.508100 O\n0.382231 0.876280 0.003791 O\n0.383380 0.881174 0.508814 O\n0.881596 0.379180 0.006381 O\n0.882692 0.380124 0.508184 O\n0.877728 0.877106 0.001004 O\n0.883516 0.880951 0.509321 O\n0.076328 0.096357 0.142446 O\n0.082192 0.095704 0.641088 O\n0.073856 0.586878 0.139753 O\n0.075542 0.586634 0.635448 O\n0.576268 0.097747 0.142033 O\n0.581550 0.096507 0.640696 O\n0.583139 0.596243 0.142672 O\n0.574736 0.587468 0.635263 O\n0.440479 0.401847 0.360381 O\n0.441251 0.412981 0.864133 O\n0.443695 0.901418 0.362053 O\n0.438478 0.913094 0.862586 O\n0.940754 0.403548 0.358868 O\n0.941117 0.404292 0.858994 O\n0.940217 0.901616 0.361088 O\n0.939841 0.904155 0.858421 O\n0.331300 0.305091 0.139747 O\n0.325708 0.297898 0.635010 O\n0.333536 0.805666 0.141554 O\n0.325126 0.799333 0.636335 O\n0.830967 0.303298 0.139024 O\n0.832273 0.294733 0.640026 O\n0.825028 0.795745 0.141117 O\n0.830937 0.793978 0.640509 O\n0.193027 0.210356 0.361529 O\n0.190786 0.203948 0.858034 O\n0.190867 0.705636 0.359324 O\n0.190354 0.700188 0.862959 O\n0.694708 0.207302 0.360703 O\n0.690119 0.205681 0.858778 O\n0.694267 0.707269 0.361129 O\n0.687716 0.700554 0.863413 O\n0.447538 0.060139 0.260139 O\n0.440699 0.054635 0.749379 O\n0.446799 0.558842 0.259289 O\n0.439523 0.562416 0.749192 O\n0.946558 0.055244 0.258634 O\n0.936175 0.058868 0.749338 O\n0.935519 0.561675 0.251787 O\n0.934074 0.561485 0.749288 O\n0.187191 0.440666 0.250720 O\n0.190282 0.442677 0.749608 O\n0.198105 0.951682 0.258310 O\n0.183382 0.936174 0.749396 O\n0.687048 0.439950 0.250355 O\n0.691188 0.442151 0.749604 O\n0.687452 0.941569 0.250231 O\n0.686189 0.939472 0.749623 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Mn-O-Sr",
"density": 4.874836226602177,
"density_atomic": 0.0696897191965022,
"volume": 2066.3019116774904,
"volume_molar": 8.641361781096483,
"formula_full": "Ba4 Sr28 Mn4 Fe28 O80",
"formula_reduced": "BaSr7MnFe7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1065.68949318,
"energy_per_atom": -7.400621480416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -940.88949318,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 155.6592772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.813000Z",
"spacegroup": 1
},
{
"id": "mp-1099704",
"created_at": "2022-09-04T14:48:05.722489Z",
"structure_string": "La28 Sm4 Mn28 Fe4 O80\n1.0\n-0.000779 0.002265 11.407891\n11.854325 0.002326 -0.000630\n-5.923710 15.759674 -5.700065\nLa Sm Mn Fe O\n28 4 28 4 80\ndirect\n0.296010 0.062468 0.110162 La\n0.298773 0.064526 0.611133 La\n0.298750 0.564976 0.611877 La\n0.798659 0.064940 0.611709 La\n0.802608 0.565477 0.109530 La\n0.798949 0.565047 0.612118 La\n0.187042 0.433726 0.387788 La\n0.183872 0.436572 0.891145 La\n0.186127 0.934495 0.386530 La\n0.188094 0.934600 0.888864 La\n0.686791 0.435256 0.387734 La\n0.686244 0.934685 0.387585 La\n0.686704 0.936895 0.891005 La\n0.047151 0.294248 0.111232 La\n0.048859 0.297646 0.612219 La\n0.048424 0.796613 0.611407 La\n0.548867 0.294670 0.110549 La\n0.548802 0.298537 0.613602 La\n0.550057 0.796849 0.111067 La\n0.548896 0.796320 0.611682 La\n0.436996 0.202754 0.387667 La\n0.440334 0.205748 0.888896 La\n0.435832 0.702047 0.386142 La\n0.438544 0.704108 0.889546 La\n0.935250 0.202129 0.386542 La\n0.934845 0.205067 0.889777 La\n0.935933 0.702895 0.387117 La\n0.934054 0.704062 0.890259 La\n0.292336 0.566320 0.109985 Sm\n0.797340 0.066262 0.109850 Sm\n0.689884 0.434469 0.891398 Sm\n0.046708 0.794104 0.110386 Sm\n0.001282 0.000044 0.499497 Mn\n0.001405 0.499860 0.499663 Mn\n0.501120 0.999747 0.499504 Mn\n0.503112 0.502084 0.001595 Mn\n0.501389 0.499906 0.499812 Mn\n0.252603 0.250851 0.001292 Mn\n0.250945 0.249475 0.499362 Mn\n0.251521 0.750052 0.001149 Mn\n0.251452 0.749643 0.499517 Mn\n0.752390 0.250134 0.000952 Mn\n0.751236 0.250201 0.500124 Mn\n0.750852 0.749709 0.499402 Mn\n0.103829 0.096155 0.247271 Mn\n0.108726 0.100589 0.751161 Mn\n0.109096 0.598764 0.248964 Mn\n0.107948 0.598964 0.751095 Mn\n0.608214 0.098274 0.248514 Mn\n0.608417 0.100551 0.750610 Mn\n0.604085 0.598593 0.246441 Mn\n0.608487 0.598866 0.752425 Mn\n0.357218 0.400998 0.247705 Mn\n0.359919 0.401326 0.751972 Mn\n0.354740 0.897467 0.247179 Mn\n0.358357 0.901697 0.750688 Mn\n0.856931 0.400162 0.248841 Mn\n0.856141 0.401253 0.751514 Mn\n0.858259 0.901067 0.247309 Mn\n0.857977 0.901468 0.751379 Mn\n0.003010 0.998594 0.001666 Fe\n0.002969 0.501408 0.001652 Fe\n0.504011 0.999936 0.000299 Fe\n0.754495 0.751793 0.000846 Fe\n0.109531 0.116304 0.472933 O\n0.110211 0.115272 0.976668 O\n0.109495 0.617112 0.473633 O\n0.110202 0.618921 0.979947 O\n0.609660 0.116195 0.472920 O\n0.609593 0.118899 0.975671 O\n0.609877 0.617490 0.474682 O\n0.615595 0.619494 0.974189 O\n0.135448 0.386075 0.026301 O\n0.136140 0.383213 0.525906 O\n0.132056 0.880114 0.028442 O\n0.135690 0.882750 0.524594 O\n0.636029 0.383423 0.023898 O\n0.635498 0.382923 0.525920 O\n0.639710 0.889249 0.025823 O\n0.636321 0.883492 0.525669 O\n0.359604 0.106650 0.473694 O\n0.363906 0.106504 0.975734 O\n0.360067 0.606986 0.474067 O\n0.359165 0.605477 0.973172 O\n0.860135 0.107597 0.474338 O\n0.861517 0.105964 0.977628 O\n0.860070 0.607371 0.474036 O\n0.859602 0.604590 0.974096 O\n0.384979 0.399488 0.030596 O\n0.385424 0.391585 0.524387 O\n0.387719 0.891541 0.025504 O\n0.386529 0.892456 0.526157 O\n0.885833 0.391013 0.021762 O\n0.885967 0.392817 0.525704 O\n0.888266 0.892979 0.029656 O\n0.885264 0.891632 0.524203 O\n0.104489 0.121859 0.140694 O\n0.104320 0.121411 0.641121 O\n0.106937 0.623087 0.140766 O\n0.104161 0.621311 0.641484 O\n0.612866 0.121166 0.141342 O\n0.604118 0.122389 0.640915 O\n0.612795 0.623570 0.140778 O\n0.604835 0.620127 0.642471 O\n0.462774 0.379411 0.357760 O\n0.474306 0.379899 0.859219 O\n0.460473 0.878141 0.357981 O\n0.461058 0.879400 0.859995 O\n0.962659 0.378308 0.358532 O\n0.962336 0.379533 0.860253 O\n0.962904 0.878490 0.357039 O\n0.962129 0.879238 0.860850 O\n0.356155 0.266568 0.140944 O\n0.355012 0.270288 0.641551 O\n0.358176 0.764929 0.140435 O\n0.354322 0.770064 0.641296 O\n0.853913 0.268014 0.140234 O\n0.853180 0.270628 0.641804 O\n0.861913 0.769761 0.140324 O\n0.854713 0.770367 0.641590 O\n0.211110 0.227343 0.356994 O\n0.216471 0.231577 0.860546 O\n0.214336 0.730315 0.358492 O\n0.212481 0.730597 0.860143 O\n0.712778 0.230266 0.358349 O\n0.713956 0.231964 0.859862 O\n0.709829 0.728624 0.357423 O\n0.711917 0.732373 0.860868 O\n0.422738 0.066427 0.249110 O\n0.422996 0.070056 0.750562 O\n0.415521 0.569204 0.243724 O\n0.421948 0.569351 0.750082 O\n0.915870 0.069852 0.244433 O\n0.923069 0.069819 0.750848 O\n0.924384 0.567892 0.249376 O\n0.921982 0.568802 0.750973 O\n0.172837 0.430457 0.249729 O\n0.173673 0.430954 0.751430 O\n0.166051 0.925171 0.244031 O\n0.172479 0.931639 0.750368 O\n0.671498 0.431734 0.249251 O\n0.672505 0.431392 0.756377 O\n0.673797 0.930514 0.249560 O\n0.672258 0.931994 0.750263 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 5.867988877316113,
"density_atomic": 0.06755692200792025,
"volume": 2131.5358325993257,
"volume_molar": 8.91417279090065,
"formula_full": "La28 Sm4 Mn28 Fe4 O80",
"formula_reduced": "La7SmMn7FeO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1261.3592584,
"energy_per_atom": -8.759439294444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1150.6712584,
"band_gap": 0.0013000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 155.6710409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.983000Z",
"spacegroup": 1
},
{
"id": "mp-1076409",
"created_at": "2022-09-04T14:39:24.069657Z",
"structure_string": "Sr32 Mn4 Fe28 O80\n1.0\n-0.000973 0.000000 11.208160\n11.469633 0.000000 -0.001008\n-5.734330 15.843170 -5.603576\nSr Mn Fe O\n32 4 28 80\ndirect\n0.306366 0.063331 0.109157 Sr\n0.305932 0.061530 0.608881 Sr\n0.306356 0.563510 0.108827 Sr\n0.306494 0.559543 0.608288 Sr\n0.806163 0.063437 0.109206 Sr\n0.806438 0.063683 0.608810 Sr\n0.805851 0.563542 0.108775 Sr\n0.807059 0.561894 0.608406 Sr\n0.197137 0.436174 0.391015 Sr\n0.197133 0.437910 0.890495 Sr\n0.197205 0.936894 0.390955 Sr\n0.197624 0.937816 0.892077 Sr\n0.697166 0.436316 0.391067 Sr\n0.697997 0.438713 0.890352 Sr\n0.697258 0.936751 0.390972 Sr\n0.698874 0.938631 0.892542 Sr\n0.056286 0.295779 0.109028 Sr\n0.056638 0.297416 0.609505 Sr\n0.056099 0.795249 0.108933 Sr\n0.055547 0.795739 0.607923 Sr\n0.556250 0.295939 0.109045 Sr\n0.557646 0.298361 0.609648 Sr\n0.556122 0.795158 0.108985 Sr\n0.556331 0.796088 0.607458 Sr\n0.447075 0.204766 0.391225 Sr\n0.447051 0.202649 0.891119 Sr\n0.446957 0.704231 0.390794 Sr\n0.448206 0.701255 0.891712 Sr\n0.947529 0.204683 0.391173 Sr\n0.947627 0.204872 0.891190 Sr\n0.947209 0.704174 0.390843 Sr\n0.948653 0.703488 0.891594 Sr\n0.111453 0.595869 0.750000 Mn\n0.610410 0.598970 0.750000 Mn\n0.361962 0.404226 0.750000 Mn\n0.360894 0.902419 0.750000 Mn\n0.004490 0.000037 0.000375 Fe\n0.004028 0.000191 0.499612 Fe\n0.004093 0.499592 0.999493 Fe\n0.004416 0.500066 0.500792 Fe\n0.503762 0.000131 0.000013 Fe\n0.504066 0.000494 0.499859 Fe\n0.503246 0.499085 0.998600 Fe\n0.504346 0.500231 0.500997 Fe\n0.254416 0.250579 0.000388 Fe\n0.254647 0.250485 0.501400 Fe\n0.253624 0.749274 0.999208 Fe\n0.253750 0.750119 0.499987 Fe\n0.754206 0.250635 0.000141 Fe\n0.754600 0.250099 0.500507 Fe\n0.753350 0.749234 0.999003 Fe\n0.754115 0.749662 0.499625 Fe\n0.107755 0.090648 0.249913 Fe\n0.108741 0.087615 0.750000 Fe\n0.107785 0.590683 0.250034 Fe\n0.607751 0.090649 0.249966 Fe\n0.609450 0.090359 0.750000 Fe\n0.607842 0.590735 0.250087 Fe\n0.357784 0.409338 0.249997 Fe\n0.357802 0.909338 0.250029 Fe\n0.857772 0.409309 0.249971 Fe\n0.859551 0.411073 0.750000 Fe\n0.857787 0.909340 0.250003 Fe\n0.858409 0.909352 0.750000 Fe\n0.123742 0.120673 0.490560 O\n0.124074 0.121466 0.990805 O\n0.124001 0.621671 0.491210 O\n0.124169 0.621487 0.991907 O\n0.624281 0.121402 0.491074 O\n0.624823 0.122256 0.991359 O\n0.624140 0.622145 0.491654 O\n0.624937 0.622479 0.992579 O\n0.133119 0.378109 0.009006 O\n0.132330 0.377659 0.507492 O\n0.133105 0.879068 0.009385 O\n0.132527 0.878774 0.508462 O\n0.632956 0.377917 0.008614 O\n0.633162 0.377491 0.508254 O\n0.632535 0.879000 0.008589 O\n0.633318 0.878400 0.509178 O\n0.374342 0.119303 0.491386 O\n0.374065 0.120312 0.991538 O\n0.373947 0.620412 0.491411 O\n0.374839 0.620167 0.992508 O\n0.874113 0.119103 0.490994 O\n0.874140 0.119222 0.990822 O\n0.873721 0.619683 0.490615 O\n0.874908 0.619237 0.991746 O\n0.383182 0.380113 0.009440 O\n0.382358 0.379899 0.507421 O\n0.382791 0.880461 0.008790 O\n0.383464 0.880897 0.508641 O\n0.883207 0.380327 0.008926 O\n0.882263 0.379580 0.508093 O\n0.882486 0.880491 0.008346 O\n0.883268 0.880661 0.509195 O\n0.081082 0.095791 0.140101 O\n0.082236 0.095532 0.640996 O\n0.081644 0.595949 0.140699 O\n0.075234 0.585872 0.635086 O\n0.581299 0.095991 0.140344 O\n0.581644 0.096201 0.640428 O\n0.581923 0.596217 0.141049 O\n0.574300 0.586576 0.634984 O\n0.441098 0.404199 0.359343 O\n0.440975 0.413678 0.865536 O\n0.441214 0.904114 0.359695 O\n0.438685 0.913830 0.863823 O\n0.940766 0.403933 0.359213 O\n0.942480 0.404791 0.860046 O\n0.940765 0.903891 0.359578 O\n0.940658 0.903688 0.859541 O\n0.331187 0.294313 0.140422 O\n0.325439 0.298142 0.634464 O\n0.331553 0.794720 0.140787 O\n0.324863 0.800007 0.636177 O\n0.831519 0.294419 0.140305 O\n0.832435 0.294745 0.639954 O\n0.831756 0.794856 0.140657 O\n0.831116 0.794146 0.640459 O\n0.190874 0.205167 0.358951 O\n0.191240 0.204536 0.859004 O\n0.190955 0.705647 0.359656 O\n0.190148 0.700786 0.864914 O\n0.690945 0.205250 0.359301 O\n0.691216 0.205773 0.859572 O\n0.690981 0.705690 0.359899 O\n0.689316 0.701592 0.865016 O\n0.436539 0.059984 0.250053 O\n0.441133 0.055725 0.750000 O\n0.436484 0.559948 0.249988 O\n0.440139 0.564134 0.750000 O\n0.936496 0.059960 0.250012 O\n0.936458 0.060215 0.750000 O\n0.936486 0.559931 0.249947 O\n0.933710 0.563376 0.750000 O\n0.186530 0.440108 0.250030 O\n0.190449 0.442096 0.750000 O\n0.186492 0.940024 0.249917 O\n0.183637 0.935127 0.750000 O\n0.686574 0.440107 0.250083 O\n0.691486 0.441359 0.750000 O\n0.686500 0.940078 0.249970 O\n0.686441 0.938562 0.750000 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O-Sr",
"density": 4.783594707635501,
"density_atomic": 0.07070279285304043,
"volume": 2036.6946507942305,
"volume_molar": 8.517542966820765,
"formula_full": "Sr32 Mn4 Fe28 O80",
"formula_reduced": "Sr8MnFe7O20",
"formula_anonymous": "AB7C8D20",
"energy": -1067.01836831,
"energy_per_atom": -7.409849779930555,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -942.21836831,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 155.6785464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.514000Z",
"spacegroup": 8
},
{
"id": "mp-1076487",
"created_at": "2022-09-04T14:45:23.868944Z",
"structure_string": "Sr28 Ca4 Mn4 Fe28 O80\n1.0\n0.000967 -0.013074 11.169278\n11.465600 0.006074 0.001014\n-5.725018 15.701570 -5.603447\nSr Ca Mn Fe O\n28 4 4 28 80\ndirect\n0.306201 0.061448 0.609031 Sr\n0.306695 0.559407 0.607957 Sr\n0.806750 0.064052 0.609042 Sr\n0.805596 0.564983 0.109318 Sr\n0.807277 0.561685 0.608174 Sr\n0.195796 0.434274 0.389666 Sr\n0.197998 0.438762 0.891546 Sr\n0.196283 0.936654 0.388737 Sr\n0.198234 0.937543 0.894079 Sr\n0.696185 0.435462 0.390446 Sr\n0.699184 0.440467 0.891546 Sr\n0.696210 0.936456 0.390332 Sr\n0.700198 0.938221 0.893930 Sr\n0.056231 0.294942 0.110071 Sr\n0.057487 0.297755 0.609644 Sr\n0.055593 0.794501 0.607443 Sr\n0.556641 0.294862 0.109889 Sr\n0.557717 0.299135 0.609465 Sr\n0.555387 0.794874 0.109991 Sr\n0.555857 0.795462 0.607089 Sr\n0.445415 0.203180 0.387957 Sr\n0.446681 0.202701 0.891808 Sr\n0.445028 0.703745 0.387959 Sr\n0.448890 0.702318 0.893223 Sr\n0.946023 0.202760 0.388644 Sr\n0.948778 0.205508 0.892447 Sr\n0.946079 0.704279 0.389405 Sr\n0.950373 0.704870 0.893512 Sr\n0.302151 0.066089 0.105553 Ca\n0.304090 0.566852 0.105013 Ca\n0.801710 0.066324 0.105505 Ca\n0.054456 0.787920 0.105879 Ca\n0.111828 0.596959 0.751142 Mn\n0.611701 0.600415 0.750973 Mn\n0.363371 0.405678 0.750865 Mn\n0.360408 0.902167 0.750685 Mn\n0.008317 0.002459 0.006909 Fe\n0.003983 0.999855 0.498861 Fe\n0.007231 0.502254 0.003724 Fe\n0.003654 0.498830 0.499411 Fe\n0.505717 0.002219 0.003947 Fe\n0.503647 0.000779 0.499616 Fe\n0.504524 0.500580 0.001310 Fe\n0.503673 0.499693 0.499755 Fe\n0.256844 0.252142 0.004518 Fe\n0.254531 0.249745 0.500768 Fe\n0.256012 0.751909 0.004473 Fe\n0.253183 0.749970 0.498939 Fe\n0.755321 0.250503 0.001445 Fe\n0.754020 0.249804 0.499833 Fe\n0.756924 0.752304 0.003836 Fe\n0.753276 0.749573 0.499158 Fe\n0.103008 0.085027 0.245134 Fe\n0.109541 0.086740 0.750945 Fe\n0.109015 0.592082 0.249038 Fe\n0.603751 0.088660 0.247244 Fe\n0.610239 0.089734 0.750641 Fe\n0.603725 0.589595 0.247998 Fe\n0.356461 0.409023 0.247266 Fe\n0.351179 0.907856 0.245363 Fe\n0.857369 0.407405 0.249214 Fe\n0.861425 0.412924 0.750898 Fe\n0.856927 0.912253 0.247352 Fe\n0.859061 0.908017 0.750856 Fe\n0.123555 0.121009 0.490665 O\n0.126222 0.121616 0.992738 O\n0.123280 0.621461 0.490988 O\n0.126749 0.623920 0.996305 O\n0.623874 0.121950 0.491191 O\n0.626757 0.122106 0.993042 O\n0.623508 0.622548 0.491691 O\n0.625760 0.624279 0.994068 O\n0.137473 0.382363 0.013648 O\n0.131295 0.376168 0.505658 O\n0.136737 0.880982 0.016406 O\n0.131293 0.877994 0.506681 O\n0.632889 0.377032 0.009023 O\n0.632120 0.376833 0.507160 O\n0.636540 0.882556 0.011917 O\n0.631902 0.878097 0.507764 O\n0.374115 0.119583 0.491373 O\n0.375228 0.121138 0.994704 O\n0.373272 0.620142 0.490969 O\n0.374834 0.620319 0.995184 O\n0.873887 0.119117 0.491030 O\n0.874651 0.118717 0.993661 O\n0.873139 0.619277 0.490154 O\n0.878530 0.622270 0.994610 O\n0.382955 0.384294 0.013563 O\n0.380497 0.378114 0.504356 O\n0.382629 0.884760 0.013206 O\n0.382674 0.880563 0.507262 O\n0.884386 0.381408 0.010505 O\n0.881037 0.378175 0.506106 O\n0.886668 0.883769 0.014784 O\n0.882242 0.880084 0.507576 O\n0.089049 0.098594 0.139095 O\n0.083774 0.094914 0.641096 O\n0.085493 0.603575 0.140988 O\n0.074851 0.584999 0.634995 O\n0.589101 0.096042 0.139420 O\n0.582326 0.096647 0.640324 O\n0.585874 0.596453 0.140139 O\n0.573475 0.586350 0.634663 O\n0.442309 0.406414 0.358026 O\n0.441748 0.413870 0.866971 O\n0.438057 0.907179 0.357387 O\n0.438771 0.913116 0.865734 O\n0.940918 0.403639 0.359352 O\n0.945657 0.405922 0.861675 O\n0.941572 0.906621 0.358020 O\n0.942256 0.902838 0.860940 O\n0.331886 0.283603 0.141090 O\n0.326593 0.298503 0.634280 O\n0.334340 0.783271 0.141028 O\n0.324117 0.799270 0.635893 O\n0.831912 0.286473 0.140775 O\n0.833816 0.295434 0.639747 O\n0.836380 0.792373 0.140443 O\n0.831298 0.793981 0.639966 O\n0.188667 0.199157 0.355836 O\n0.193303 0.205141 0.860178 O\n0.191320 0.706184 0.359847 O\n0.190107 0.701638 0.866984 O\n0.686543 0.203287 0.357955 O\n0.693576 0.206857 0.860607 O\n0.686898 0.704682 0.358974 O\n0.691355 0.703768 0.866834 O\n0.426596 0.056976 0.239936 O\n0.441439 0.054730 0.750861 O\n0.427465 0.558200 0.240589 O\n0.440331 0.566100 0.751076 O\n0.926865 0.062093 0.241062 O\n0.936592 0.059715 0.750874 O\n0.937493 0.556526 0.248583 O\n0.934397 0.565136 0.750924 O\n0.186059 0.441298 0.249222 O\n0.191075 0.444581 0.750698 O\n0.175181 0.929798 0.240987 O\n0.182643 0.933893 0.750861 O\n0.686182 0.441168 0.249810 O\n0.692573 0.443994 0.750657 O\n0.685188 0.940077 0.249626 O\n0.686819 0.937631 0.750567 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.689249365095999,
"density_atomic": 0.07163001810031623,
"volume": 2010.3303589611166,
"volume_molar": 8.407286385948035,
"formula_full": "Sr28 Ca4 Mn4 Fe28 O80",
"formula_reduced": "Sr7CaMnFe7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1068.86149737,
"energy_per_atom": -7.422649287291667,
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"formation_energy": null,
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"energy_uncorrected": -944.06149737,
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"is_magnetic": true,
"total_magnetization": 155.6860103,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.513000Z",
"spacegroup": 1
},
{
"id": "mp-1099974",
"created_at": "2022-09-04T14:40:59.540940Z",
"structure_string": "Sr24 Ca8 Mn4 Fe28 O80\n1.0\n0.003857 -0.012578 11.137402\n11.462354 0.009337 0.003957\n-5.720334 15.575472 -5.588400\nSr Ca Mn Fe O\n24 8 4 28 80\ndirect\n0.306244 0.061609 0.609110 Sr\n0.306695 0.559268 0.608567 Sr\n0.807554 0.065460 0.609968 Sr\n0.808850 0.561912 0.610074 Sr\n0.195248 0.434223 0.388952 Sr\n0.197586 0.438387 0.891490 Sr\n0.195489 0.935738 0.388054 Sr\n0.695769 0.435102 0.388587 Sr\n0.699311 0.440805 0.892170 Sr\n0.695946 0.934870 0.389224 Sr\n0.699611 0.937754 0.894637 Sr\n0.055860 0.293781 0.109933 Sr\n0.058657 0.297773 0.610623 Sr\n0.056502 0.795507 0.609068 Sr\n0.557293 0.299190 0.609394 Sr\n0.554597 0.794039 0.109898 Sr\n0.556124 0.795399 0.607292 Sr\n0.445043 0.203083 0.387142 Sr\n0.447344 0.203669 0.892597 Sr\n0.444233 0.703042 0.386834 Sr\n0.448592 0.702250 0.893855 Sr\n0.944983 0.203654 0.387235 Sr\n0.948427 0.206166 0.892981 Sr\n0.945230 0.702333 0.387081 Sr\n0.302380 0.066217 0.104653 Ca\n0.301958 0.567080 0.104716 Ca\n0.801327 0.066491 0.105104 Ca\n0.801668 0.567988 0.105038 Ca\n0.200636 0.935078 0.898745 Ca\n0.054179 0.786821 0.104667 Ca\n0.553761 0.288084 0.105466 Ca\n0.953616 0.711791 0.897509 Ca\n0.111363 0.601707 0.753602 Mn\n0.614624 0.601125 0.751926 Mn\n0.365263 0.407299 0.752172 Mn\n0.358612 0.903156 0.753358 Mn\n0.008111 0.000581 0.004459 Fe\n0.003403 0.999356 0.498463 Fe\n0.006526 0.502742 0.003209 Fe\n0.003018 0.499987 0.499972 Fe\n0.505711 0.002874 0.004077 Fe\n0.503456 0.000750 0.499232 Fe\n0.506724 0.500496 0.004596 Fe\n0.503725 0.499847 0.499578 Fe\n0.257755 0.252147 0.004617 Fe\n0.253541 0.249270 0.500287 Fe\n0.254497 0.751490 0.002528 Fe\n0.252094 0.749705 0.499062 Fe\n0.756467 0.253669 0.005346 Fe\n0.754171 0.250130 0.499744 Fe\n0.757903 0.751626 0.003506 Fe\n0.753772 0.748780 0.499394 Fe\n0.102816 0.083597 0.243847 Fe\n0.111196 0.083994 0.754098 Fe\n0.104097 0.590817 0.246108 Fe\n0.603829 0.090490 0.246167 Fe\n0.611477 0.089121 0.751624 Fe\n0.603127 0.584178 0.244934 Fe\n0.356671 0.409419 0.245906 Fe\n0.350833 0.908078 0.244435 Fe\n0.851044 0.408117 0.244294 Fe\n0.862559 0.417854 0.753719 Fe\n0.857018 0.909625 0.246014 Fe\n0.862276 0.906200 0.752205 Fe\n0.122590 0.120917 0.490364 O\n0.126849 0.116545 0.988339 O\n0.122506 0.621454 0.490685 O\n0.121803 0.625100 0.991257 O\n0.624013 0.122162 0.491220 O\n0.626096 0.125479 0.994491 O\n0.623360 0.622509 0.491547 O\n0.628636 0.623333 0.995430 O\n0.138322 0.382464 0.014770 O\n0.129585 0.375758 0.504335 O\n0.136404 0.880453 0.015132 O\n0.130677 0.877750 0.506491 O\n0.637247 0.380371 0.017100 O\n0.631985 0.376854 0.507073 O\n0.638305 0.883796 0.014572 O\n0.631754 0.877645 0.507394 O\n0.373500 0.118905 0.490659 O\n0.374219 0.119803 0.992931 O\n0.372702 0.620445 0.490902 O\n0.374230 0.619176 0.995228 O\n0.873881 0.118983 0.491415 O\n0.874828 0.117751 0.992177 O\n0.872849 0.619209 0.489817 O\n0.878948 0.622499 0.992670 O\n0.388906 0.383452 0.018807 O\n0.379821 0.378059 0.503807 O\n0.382129 0.887753 0.014187 O\n0.381912 0.880144 0.506770 O\n0.883811 0.387592 0.014891 O\n0.880561 0.378146 0.505274 O\n0.888406 0.882286 0.014771 O\n0.881681 0.879923 0.507401 O\n0.091245 0.098380 0.138081 O\n0.086601 0.091507 0.643457 O\n0.089980 0.605163 0.139591 O\n0.071461 0.584783 0.635199 O\n0.588286 0.105226 0.139748 O\n0.582426 0.096225 0.640771 O\n0.591987 0.600237 0.140341 O\n0.573872 0.586195 0.634752 O\n0.442265 0.407392 0.357436 O\n0.443952 0.413824 0.869508 O\n0.438006 0.907586 0.356750 O\n0.442590 0.913719 0.867561 O\n0.937019 0.407056 0.355772 O\n0.945315 0.403166 0.862545 O\n0.941081 0.906759 0.357844 O\n0.946293 0.894296 0.861361 O\n0.334493 0.281898 0.140588 O\n0.325592 0.298691 0.634105 O\n0.333801 0.782343 0.140305 O\n0.320232 0.800851 0.637079 O\n0.836379 0.281472 0.140192 O\n0.837145 0.300598 0.641752 O\n0.838635 0.783851 0.141152 O\n0.831890 0.793338 0.639851 O\n0.187399 0.197814 0.354876 O\n0.195345 0.208772 0.860840 O\n0.186096 0.704009 0.358050 O\n0.194214 0.711820 0.868680 O\n0.686408 0.203296 0.357981 O\n0.692586 0.208079 0.861413 O\n0.687392 0.699227 0.356754 O\n0.695377 0.704111 0.867987 O\n0.426479 0.056201 0.238703 O\n0.442043 0.052580 0.751396 O\n0.426174 0.558632 0.239109 O\n0.443004 0.567147 0.752140 O\n0.926348 0.058962 0.239140 O\n0.937244 0.058267 0.752377 O\n0.926777 0.556350 0.238653 O\n0.932577 0.575610 0.759971 O\n0.185519 0.442449 0.247974 O\n0.191536 0.450169 0.752131 O\n0.174303 0.928826 0.240068 O\n0.181942 0.931120 0.759869 O\n0.674716 0.429106 0.240523 O\n0.692078 0.442925 0.750840 O\n0.685666 0.942264 0.247908 O\n0.689326 0.938206 0.751822 O\n",
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"elements": [
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"Mn",
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],
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"density": 4.582693192213389,
"density_atomic": 0.07242852661540246,
"volume": 1988.1669105964852,
"volume_molar": 8.314597909712756,
"formula_full": "Sr24 Ca8 Mn4 Fe28 O80",
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"updated_at": "2021-11-28T01:35:13.871000Z",
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},
{
"id": "mp-1076199",
"created_at": "2022-09-04T14:41:14.642397Z",
"structure_string": "Sr20 Ca12 Mn4 Fe28 O80\n1.0\n-0.000718 -0.014359 11.093881\n11.431055 0.006715 -0.000779\n-5.706059 15.512083 -5.566700\nSr Ca Mn Fe O\n20 12 4 28 80\ndirect\n0.306706 0.061489 0.608922 Sr\n0.305969 0.558964 0.608101 Sr\n0.807152 0.065036 0.609488 Sr\n0.809390 0.561738 0.610283 Sr\n0.194060 0.433178 0.386485 Sr\n0.197381 0.439213 0.891831 Sr\n0.694908 0.433919 0.387042 Sr\n0.694414 0.934487 0.386754 Sr\n0.699580 0.937903 0.895044 Sr\n0.059224 0.298122 0.611155 Sr\n0.056925 0.796062 0.608815 Sr\n0.558444 0.300621 0.611641 Sr\n0.556142 0.796543 0.607985 Sr\n0.444206 0.202856 0.386933 Sr\n0.447946 0.204553 0.892764 Sr\n0.444064 0.702745 0.386146 Sr\n0.448666 0.702286 0.893767 Sr\n0.945112 0.202632 0.386648 Sr\n0.948288 0.206510 0.893032 Sr\n0.944953 0.703073 0.386262 Sr\n0.302871 0.066713 0.105551 Ca\n0.302581 0.568611 0.105387 Ca\n0.802358 0.067890 0.105951 Ca\n0.802375 0.567785 0.104912 Ca\n0.196777 0.933008 0.391749 Ca\n0.200449 0.935308 0.898824 Ca\n0.700928 0.439076 0.896163 Ca\n0.053141 0.288021 0.106710 Ca\n0.053677 0.788247 0.107003 Ca\n0.552217 0.288445 0.105723 Ca\n0.552688 0.787697 0.106039 Ca\n0.953477 0.711366 0.897892 Ca\n0.111806 0.601964 0.754077 Mn\n0.615485 0.599492 0.753805 Mn\n0.367241 0.406577 0.752126 Mn\n0.359450 0.903568 0.753703 Mn\n0.008836 0.001743 0.005687 Fe\n0.002804 0.998666 0.496317 Fe\n0.006688 0.502173 0.003599 Fe\n0.002909 0.499811 0.499645 Fe\n0.506686 0.002720 0.005826 Fe\n0.502145 0.999802 0.497088 Fe\n0.507522 0.501188 0.004008 Fe\n0.503495 0.499565 0.499615 Fe\n0.257778 0.252820 0.005955 Fe\n0.252820 0.247642 0.498396 Fe\n0.256212 0.753193 0.004479 Fe\n0.251890 0.749391 0.497983 Fe\n0.758491 0.255386 0.006974 Fe\n0.753701 0.249873 0.499576 Fe\n0.757699 0.750667 0.003503 Fe\n0.753472 0.748724 0.498919 Fe\n0.102908 0.084138 0.245352 Fe\n0.111633 0.084954 0.754144 Fe\n0.102696 0.589590 0.243988 Fe\n0.601652 0.085241 0.243826 Fe\n0.612347 0.093287 0.752311 Fe\n0.602774 0.586424 0.243933 Fe\n0.352226 0.408041 0.243777 Fe\n0.350272 0.907999 0.245997 Fe\n0.852641 0.408422 0.243877 Fe\n0.859902 0.417824 0.756399 Fe\n0.854309 0.907032 0.243497 Fe\n0.862620 0.906726 0.752730 Fe\n0.123129 0.116037 0.486337 O\n0.126724 0.118193 0.990074 O\n0.122199 0.621262 0.489095 O\n0.122894 0.625725 0.992360 O\n0.623597 0.122232 0.490860 O\n0.627172 0.125566 0.994600 O\n0.622967 0.621872 0.491122 O\n0.629569 0.620783 0.993742 O\n0.138197 0.381455 0.018859 O\n0.129406 0.375017 0.504213 O\n0.138134 0.882882 0.017398 O\n0.130924 0.877655 0.503774 O\n0.639115 0.382652 0.017513 O\n0.631422 0.376285 0.506001 O\n0.637917 0.881938 0.018007 O\n0.631822 0.877491 0.507419 O\n0.369509 0.114402 0.486641 O\n0.373501 0.118162 0.992566 O\n0.372342 0.620182 0.490216 O\n0.377425 0.622029 0.996752 O\n0.874223 0.119301 0.491189 O\n0.876825 0.119883 0.993061 O\n0.872453 0.618916 0.489174 O\n0.874913 0.617204 0.989053 O\n0.389189 0.384731 0.018867 O\n0.380349 0.377613 0.504187 O\n0.387041 0.886990 0.018340 O\n0.379979 0.879720 0.504807 O\n0.886930 0.386696 0.017086 O\n0.880201 0.377703 0.505142 O\n0.889064 0.882810 0.015771 O\n0.881942 0.879772 0.506656 O\n0.091402 0.105535 0.140577 O\n0.087297 0.091544 0.642925 O\n0.088921 0.608472 0.139119 O\n0.072146 0.585281 0.634559 O\n0.589087 0.108694 0.140265 O\n0.580938 0.096188 0.639984 O\n0.591716 0.609238 0.140892 O\n0.576253 0.583970 0.635797 O\n0.437953 0.407511 0.356200 O\n0.448646 0.414531 0.869746 O\n0.441676 0.907094 0.357740 O\n0.443153 0.913445 0.868287 O\n0.936978 0.406840 0.355881 O\n0.949867 0.403027 0.864393 O\n0.940815 0.907217 0.356363 O\n0.947192 0.894919 0.862208 O\n0.338360 0.280783 0.140070 O\n0.325320 0.297026 0.633264 O\n0.335678 0.783462 0.141466 O\n0.320422 0.802129 0.636574 O\n0.841572 0.282172 0.140111 O\n0.833635 0.301923 0.642823 O\n0.842312 0.781567 0.139579 O\n0.831593 0.793677 0.639775 O\n0.187081 0.201961 0.355381 O\n0.195330 0.209800 0.861437 O\n0.186778 0.707912 0.355526 O\n0.195486 0.713821 0.870293 O\n0.687227 0.198456 0.356140 O\n0.692715 0.217390 0.861154 O\n0.687443 0.700007 0.356775 O\n0.694778 0.708387 0.868571 O\n0.424377 0.056659 0.239306 O\n0.442981 0.053865 0.752105 O\n0.425416 0.557766 0.238578 O\n0.442498 0.567536 0.751592 O\n0.924617 0.058244 0.238578 O\n0.937168 0.058777 0.752180 O\n0.926107 0.558347 0.239031 O\n0.929494 0.574865 0.760568 O\n0.175870 0.434365 0.239783 O\n0.193080 0.449387 0.752866 O\n0.174747 0.929916 0.247269 O\n0.182198 0.931311 0.760015 O\n0.675580 0.431199 0.239013 O\n0.689672 0.439302 0.759870 O\n0.677033 0.931054 0.239157 O\n0.690134 0.941528 0.753221 O\n",
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{
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},
{
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{
"id": "mp-1244869",
"created_at": "2022-09-04T14:39:28.977078Z",
"structure_string": "Fe32 O48\n1.0\n10.651403 0.069823 0.080490\n0.078023 9.689935 0.214114\n0.042535 0.210053 9.522344\nFe O\n32 48\ndirect\n0.638700 0.999961 0.089960 Fe\n0.278182 0.004388 0.606982 Fe\n0.680653 0.820162 0.830422 Fe\n0.820935 0.059310 0.341807 Fe\n0.402211 0.277144 0.218506 Fe\n0.424186 0.344745 0.571023 Fe\n0.444357 0.125108 0.860614 Fe\n0.567255 0.582629 0.057064 Fe\n0.133075 0.476320 0.628084 Fe\n0.368345 0.443212 0.879336 Fe\n0.924891 0.022579 0.041870 Fe\n0.948174 0.008994 0.627967 Fe\n0.625671 0.493019 0.746733 Fe\n0.080877 0.216783 0.350057 Fe\n0.331719 0.561408 0.241530 Fe\n0.388333 0.802116 0.915766 Fe\n0.204709 0.084658 0.053339 Fe\n0.680513 0.522184 0.436567 Fe\n0.440338 0.734504 0.570144 Fe\n0.101864 0.356399 0.051544 Fe\n0.759938 0.729378 0.212504 Fe\n0.019951 0.532777 0.317302 Fe\n0.107287 0.731572 0.109464 Fe\n0.551895 0.050146 0.392045 Fe\n0.662031 0.262958 0.010832 Fe\n0.131257 0.803384 0.805691 Fe\n0.837888 0.461677 0.108681 Fe\n0.879156 0.348681 0.554819 Fe\n0.078542 0.912904 0.352672 Fe\n0.370740 0.850168 0.274079 Fe\n0.920640 0.556481 0.791585 Fe\n0.752325 0.821835 0.557701 Fe\n0.707406 0.375004 0.601477 O\n0.680909 0.741987 0.025975 O\n0.525680 0.537648 0.565553 O\n0.048202 0.161184 0.990826 O\n0.866575 0.510583 0.435700 O\n0.683153 0.152798 0.241148 O\n0.317993 0.813357 0.707638 O\n0.378580 0.153793 0.666282 O\n0.165186 0.527528 0.164272 O\n0.982668 0.389123 0.707987 O\n0.480981 0.227652 0.402076 O\n0.492199 0.176168 0.057463 O\n0.227076 0.706561 0.949683 O\n0.922090 0.169547 0.491003 O\n0.507794 0.331461 0.798038 O\n0.165258 0.055744 0.448728 O\n0.310254 0.997044 0.920696 O\n0.249125 0.312874 0.939312 O\n0.763619 0.636212 0.733073 O\n0.768187 0.102046 0.969690 O\n0.211267 0.913253 0.185309 O\n0.969326 0.350732 0.216262 O\n0.699483 0.007606 0.489218 O\n0.352000 0.685446 0.394718 O\n0.914312 0.635911 0.167065 O\n0.821697 0.910772 0.735460 O\n0.102117 0.394497 0.451564 O\n0.406717 0.930724 0.467353 O\n0.063778 0.649435 0.704388 O\n0.546633 0.945977 0.904754 O\n0.701551 0.454437 0.956166 O\n0.356520 0.411883 0.370891 O\n0.486248 0.610793 0.865572 O\n0.923316 0.888241 0.474015 O\n0.108423 0.978438 0.707369 O\n0.800285 0.921126 0.184920 O\n0.990267 0.062985 0.244780 O\n0.970296 0.475874 0.965144 O\n0.223531 0.221373 0.203568 O\n0.691271 0.721266 0.402717 O\n0.523828 0.939061 0.232432 O\n0.090384 0.720729 0.322346 O\n0.300515 0.455137 0.679630 O\n0.586630 0.806274 0.658438 O\n0.419612 0.715578 0.123652 O\n0.429192 0.446580 0.100577 O\n0.018037 0.857320 0.976595 O\n0.679136 0.520463 0.224578 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.319354363385391,
"density_atomic": 0.08144546678344461,
"volume": 982.2523359429204,
"volume_molar": 7.394077286108842,
"formula_full": "Fe32 O48",
"formula_reduced": "Fe2O3",
"formula_anonymous": "A2B3",
"energy": -621.94934568,
"energy_per_atom": -7.774366820999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.78134568,
"band_gap": 0.2201999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 158.0004045,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.511000Z",
"spacegroup": 1
}
]
}