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{
"id": "mp-647768",
"created_at": "2022-09-04T14:44:09.396054Z",
"structure_string": "Co18 C60 O54\n1.0\n4.851532 -8.403100 0.000000\n4.851532 8.403100 0.000000\n0.000000 0.000000 25.759845\nCo C O\n18 60 54\ndirect\n0.011278 0.863484 0.400407 Co\n0.715064 0.637163 0.915348 Co\n0.284936 0.922099 0.417986 Co\n0.362837 0.077901 0.248681 Co\n0.595882 0.880881 0.020962 Co\n0.715002 0.119119 0.645704 Co\n0.880881 0.595882 0.979038 Co\n0.852207 0.988722 0.067074 Co\n0.863484 0.011278 0.599593 Co\n0.119119 0.715002 0.354296 Co\n0.404118 0.284998 0.312371 Co\n0.284998 0.404118 0.687629 Co\n0.136516 0.147793 0.733740 Co\n0.637163 0.715064 0.084652 Co\n0.147793 0.136516 0.266260 Co\n0.922099 0.284936 0.582014 Co\n0.988722 0.852207 0.932926 Co\n0.077901 0.362837 0.751319 Co\n0.814470 0.088883 0.119062 C\n0.058195 0.251080 0.686808 C\n0.558427 0.758738 0.141729 C\n0.241262 0.799689 0.475063 C\n0.185530 0.274413 0.214271 C\n0.807115 0.748920 0.979859 C\n0.274413 0.185530 0.785729 C\n0.025537 0.036176 0.427616 C\n0.758738 0.558427 0.858271 C\n0.270064 0.701295 0.321126 C\n0.151257 0.962919 0.974552 C\n0.701295 0.270064 0.678874 C\n0.652962 0.026151 0.972096 C\n0.188339 0.037081 0.692114 C\n0.848743 0.811661 0.358781 C\n0.641610 0.752485 0.886131 C\n0.499853 0.447407 0.267145 C\n0.947554 0.500147 0.933812 C\n0.626811 0.973849 0.694571 C\n0.963824 0.989360 0.760949 C\n0.974463 0.010640 0.905717 C\n0.752485 0.641610 0.113869 C\n0.939196 0.468868 0.599102 C\n0.531132 0.470328 0.932435 C\n0.799689 0.241262 0.524937 C\n0.060804 0.529672 0.734231 C\n0.358390 0.110875 0.447202 C\n0.373189 0.347038 0.638763 C\n0.052446 0.552593 0.399522 C\n0.725587 0.911117 0.547604 C\n0.889125 0.247515 0.780535 C\n0.026151 0.652962 0.027904 C\n0.110875 0.358390 0.552798 C\n0.989360 0.963824 0.239051 C\n0.037081 0.188339 0.307886 C\n0.552593 0.052446 0.600478 C\n0.529672 0.060804 0.265769 C\n0.251080 0.058195 0.313192 C\n0.447407 0.499853 0.732855 C\n0.470328 0.531132 0.067565 C\n0.247515 0.889125 0.219465 C\n0.911117 0.725587 0.452396 C\n0.200311 0.441573 0.808396 C\n0.729936 0.431231 0.012208 C\n0.500147 0.947554 0.066188 C\n0.010640 0.974463 0.094283 C\n0.973849 0.626811 0.305429 C\n0.441573 0.200311 0.191604 C\n0.748920 0.807115 0.020141 C\n0.811661 0.848743 0.641219 C\n0.568769 0.298705 0.345541 C\n0.962919 0.151257 0.025448 C\n0.192885 0.941805 0.353474 C\n0.298705 0.568769 0.654459 C\n0.347038 0.373189 0.361237 C\n0.941805 0.192885 0.646526 C\n0.431231 0.729936 0.987792 C\n0.468868 0.939196 0.400898 C\n0.036176 0.025537 0.572384 C\n0.088883 0.814470 0.880938 C\n0.028824 0.145466 0.446983 O\n0.766260 0.175766 0.800385 O\n0.722232 0.213913 0.488027 O\n0.491681 0.277768 0.154694 O\n0.774732 0.737140 0.666615 O\n0.012344 0.449455 0.429020 O\n0.638500 0.843035 0.513937 O\n0.449455 0.012344 0.570980 O\n0.590494 0.824234 0.866282 O\n0.948770 0.590338 0.607989 O\n0.824234 0.590494 0.133718 O\n0.795465 0.156965 0.152730 O\n0.204535 0.361500 0.180604 O\n0.971176 0.116641 0.886350 O\n0.233740 0.409506 0.532949 O\n0.634516 0.320749 0.034556 O\n0.213913 0.722232 0.511973 O\n0.987656 0.437111 0.904314 O\n0.116641 0.971176 0.113650 O\n0.320749 0.634516 0.965444 O\n0.786087 0.508319 0.821361 O\n0.037592 0.262860 0.000052 O\n0.156965 0.795465 0.847270 O\n0.439773 0.318284 0.607017 O\n0.051230 0.641569 0.725344 O\n0.437111 0.987656 0.095686 O\n0.175766 0.766260 0.199615 O\n0.560227 0.878511 0.726316 O\n0.679251 0.313767 0.367889 O\n0.145466 0.028824 0.553017 O\n0.262860 0.037592 0.999948 O\n0.318284 0.439773 0.392983 O\n0.686233 0.365484 0.701223 O\n0.878511 0.560227 0.273684 O\n0.409662 0.358431 0.941323 O\n0.225268 0.962408 0.666718 O\n0.681716 0.121489 0.940350 O\n0.277768 0.491681 0.845306 O\n0.121489 0.681716 0.059650 O\n0.737140 0.774732 0.333385 O\n0.843035 0.638500 0.486063 O\n0.358431 0.409662 0.058677 O\n0.883359 0.854534 0.219684 O\n0.365484 0.686233 0.298777 O\n0.562889 0.550545 0.237647 O\n0.409506 0.233740 0.467051 O\n0.590338 0.948770 0.392011 O\n0.313767 0.679251 0.632111 O\n0.508319 0.786087 0.178639 O\n0.550545 0.562889 0.762353 O\n0.641569 0.051230 0.274656 O\n0.854534 0.883359 0.780316 O\n0.962408 0.225268 0.333282 O\n0.361500 0.204535 0.819396 O\n",
"nsites": 132,
"nelements": 3,
"elements": [
"Co",
"C",
"O"
],
"chemical_system": "C-Co-O",
"density": 2.0914618189628618,
"density_atomic": 0.06284666810112491,
"volume": 2100.3500104031336,
"volume_molar": 9.582275309026619,
"formula_full": "Co18 C60 O54",
"formula_reduced": "Co3C10O9",
"formula_anonymous": "A3B9C10",
"energy": -1035.33677974,
"energy_per_atom": -7.8434604525757585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -968.75477974,
"band_gap": 1.5321000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042144,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.514000Z",
"spacegroup": 152
},
{
"id": "mp-1076141",
"created_at": "2022-09-04T14:40:35.975738Z",
"structure_string": "Sr20 Ca12 Mn16 Fe16 O80\n1.0\n-0.000670 -0.015637 11.107530\n11.215533 0.006203 -0.000785\n-5.599104 15.794585 -5.575083\nSr Ca Mn Fe O\n20 12 16 16 80\ndirect\n0.307916 0.058075 0.608421 Sr\n0.306917 0.558541 0.608763 Sr\n0.807687 0.058883 0.609111 Sr\n0.809176 0.558562 0.610328 Sr\n0.196230 0.439195 0.387210 Sr\n0.199001 0.442051 0.893297 Sr\n0.696918 0.440041 0.387763 Sr\n0.696823 0.940081 0.387690 Sr\n0.700004 0.940894 0.893116 Sr\n0.059106 0.300659 0.609722 Sr\n0.058771 0.801424 0.609836 Sr\n0.558109 0.301524 0.610268 Sr\n0.557962 0.800980 0.609436 Sr\n0.446876 0.198137 0.387845 Sr\n0.450715 0.202661 0.893739 Sr\n0.446517 0.697985 0.387235 Sr\n0.449229 0.701128 0.893033 Sr\n0.946824 0.197638 0.387520 Sr\n0.949604 0.201768 0.893224 Sr\n0.947022 0.698477 0.387319 Sr\n0.304451 0.062599 0.104648 Ca\n0.303597 0.563613 0.105150 Ca\n0.804410 0.062807 0.104578 Ca\n0.804717 0.563145 0.104901 Ca\n0.200835 0.938666 0.393162 Ca\n0.202536 0.939845 0.898097 Ca\n0.703555 0.440893 0.897914 Ca\n0.054796 0.292161 0.106004 Ca\n0.056101 0.792770 0.106246 Ca\n0.554073 0.291860 0.105402 Ca\n0.555571 0.792081 0.104932 Ca\n0.953707 0.708238 0.898110 Ca\n0.106463 0.091336 0.245990 Mn\n0.113424 0.095731 0.753357 Mn\n0.107583 0.597681 0.244671 Mn\n0.111090 0.602959 0.754183 Mn\n0.605919 0.092210 0.245036 Mn\n0.613181 0.101453 0.752183 Mn\n0.607368 0.593571 0.244658 Mn\n0.615934 0.596476 0.753635 Mn\n0.356683 0.401533 0.244571 Mn\n0.365222 0.404254 0.752003 Mn\n0.353170 0.901872 0.246294 Mn\n0.360341 0.904418 0.753669 Mn\n0.857682 0.402178 0.245027 Mn\n0.860909 0.408878 0.755495 Mn\n0.858865 0.900451 0.244619 Mn\n0.865563 0.900281 0.752554 Mn\n0.007582 0.000828 0.003784 Fe\n0.002590 0.998906 0.497339 Fe\n0.005893 0.502262 0.003106 Fe\n0.002014 0.499689 0.498758 Fe\n0.506413 0.001503 0.004242 Fe\n0.501930 0.999309 0.497654 Fe\n0.507546 0.501964 0.004373 Fe\n0.502900 0.499484 0.498881 Fe\n0.256492 0.251643 0.004202 Fe\n0.251816 0.247966 0.497403 Fe\n0.255997 0.753039 0.004074 Fe\n0.251647 0.748966 0.497511 Fe\n0.757488 0.253577 0.005135 Fe\n0.752834 0.249966 0.499397 Fe\n0.757384 0.750629 0.002539 Fe\n0.752706 0.748958 0.498648 Fe\n0.125201 0.119375 0.491667 O\n0.127789 0.119648 0.993430 O\n0.124301 0.623162 0.493918 O\n0.122754 0.625902 0.992702 O\n0.624789 0.123598 0.495228 O\n0.627538 0.124749 0.997172 O\n0.624616 0.623363 0.494853 O\n0.629099 0.620320 0.993708 O\n0.135838 0.380805 0.015189 O\n0.128714 0.375654 0.503443 O\n0.135276 0.879969 0.012138 O\n0.129437 0.876242 0.500888 O\n0.636544 0.381243 0.014029 O\n0.628787 0.375726 0.502498 O\n0.636141 0.879608 0.014660 O\n0.628903 0.875963 0.503109 O\n0.370782 0.117283 0.490565 O\n0.373497 0.117786 0.993433 O\n0.374536 0.622231 0.494797 O\n0.377372 0.623196 0.997435 O\n0.875707 0.122179 0.495596 O\n0.877655 0.121675 0.996066 O\n0.874693 0.622097 0.494425 O\n0.874709 0.619602 0.990401 O\n0.386512 0.383074 0.014398 O\n0.379086 0.376605 0.502955 O\n0.385163 0.884236 0.014388 O\n0.377425 0.877405 0.501701 O\n0.883899 0.385200 0.013517 O\n0.878759 0.376796 0.502740 O\n0.887445 0.881244 0.013209 O\n0.879207 0.877199 0.502541 O\n0.085805 0.093207 0.136253 O\n0.079173 0.079134 0.637728 O\n0.081207 0.598051 0.133955 O\n0.071255 0.582379 0.636961 O\n0.581337 0.096430 0.135392 O\n0.573753 0.082145 0.635979 O\n0.584127 0.597919 0.135104 O\n0.578418 0.579552 0.637366 O\n0.435241 0.420984 0.361438 O\n0.445025 0.416657 0.867368 O\n0.437541 0.920351 0.361983 O\n0.444675 0.915408 0.867697 O\n0.935238 0.420865 0.361568 O\n0.943662 0.412501 0.867901 O\n0.937762 0.920909 0.360889 O\n0.945383 0.908024 0.866801 O\n0.332005 0.287204 0.135031 O\n0.324888 0.302749 0.635920 O\n0.325744 0.790316 0.136072 O\n0.321591 0.806341 0.637392 O\n0.834754 0.288665 0.135467 O\n0.824898 0.310050 0.638837 O\n0.834618 0.787584 0.134658 O\n0.825621 0.804125 0.636347 O\n0.184163 0.194354 0.361049 O\n0.191451 0.204360 0.866720 O\n0.185884 0.698458 0.361431 O\n0.194101 0.710389 0.867983 O\n0.684737 0.189434 0.361027 O\n0.691127 0.208372 0.866962 O\n0.685255 0.690940 0.361339 O\n0.695317 0.704607 0.867003 O\n0.429465 0.060865 0.239665 O\n0.442036 0.062984 0.752363 O\n0.429658 0.563251 0.238972 O\n0.442330 0.566486 0.751697 O\n0.929686 0.063439 0.238921 O\n0.942154 0.063851 0.752120 O\n0.930340 0.563250 0.239648 O\n0.938825 0.575266 0.760805 O\n0.179818 0.429177 0.239755 O\n0.192519 0.442525 0.753042 O\n0.179034 0.924043 0.247914 O\n0.190436 0.933034 0.760263 O\n0.679579 0.426087 0.239188 O\n0.688136 0.431425 0.759870 O\n0.682277 0.926449 0.239391 O\n0.695397 0.940916 0.752951 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.46217146981075,
"density_atomic": 0.07320614696203384,
"volume": 1967.0479321180671,
"volume_molar": 8.226277450612448,
"formula_full": "Sr20 Ca12 Mn16 Fe16 O80",
"formula_reduced": "Sr5Ca3Mn4(FeO5)4",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1086.53946383,
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"energy_uncorrected": -968.79546383,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 143.7384398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.314000Z",
"spacegroup": 1
},
{
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{
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{
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{
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]
}