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{
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{
"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,
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"elements": [
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"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,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -944.06149737,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 155.6860103,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.513000Z",
"spacegroup": 1
},
{
"id": "mp-1199040",
"created_at": "2022-09-04T14:46:10.346693Z",
"structure_string": "K12 Bi8 N36 O108\n1.0\n13.705758 0.000000 0.000000\n-0.000000 13.705758 -0.000000\n-0.000000 0.000000 13.705758\nK Bi N O\n12 8 36 108\ndirect\n0.188116 0.061884 0.625000 K\n0.811884 0.561884 0.875000 K\n0.561884 0.875000 0.811884 K\n0.438116 0.375000 0.688116 K\n0.375000 0.688116 0.438116 K\n0.625000 0.188116 0.061884 K\n0.688116 0.438116 0.375000 K\n0.311884 0.938116 0.125000 K\n0.061884 0.625000 0.188116 K\n0.938116 0.125000 0.311884 K\n0.875000 0.811884 0.561884 K\n0.125000 0.311884 0.938116 K\n0.545665 0.045665 0.454335 Bi\n0.454335 0.545665 0.045665 Bi\n0.045665 0.454335 0.545665 Bi\n0.954335 0.954335 0.954335 Bi\n0.204335 0.704335 0.795665 Bi\n0.704335 0.795665 0.204335 Bi\n0.795665 0.204335 0.704335 Bi\n0.295665 0.295665 0.295665 Bi\n0.375000 0.516065 0.266065 N\n0.625000 0.016065 0.233935 N\n0.016065 0.233935 0.625000 N\n0.983935 0.733935 0.875000 N\n0.733935 0.875000 0.983935 N\n0.266065 0.375000 0.516065 N\n0.875000 0.983935 0.733935 N\n0.125000 0.483935 0.766065 N\n0.516065 0.266065 0.375000 N\n0.483935 0.766065 0.125000 N\n0.233935 0.625000 0.016065 N\n0.766065 0.125000 0.483935 N\n0.397252 0.914236 0.362554 N\n0.602748 0.414236 0.137446 N\n0.414236 0.137446 0.602748 N\n0.585764 0.637446 0.897252 N\n0.637446 0.897252 0.585764 N\n0.362554 0.397252 0.914236 N\n0.897252 0.585764 0.637446 N\n0.102748 0.085764 0.862554 N\n0.914236 0.362554 0.397252 N\n0.085764 0.862554 0.102748 N\n0.137446 0.602748 0.414236 N\n0.862554 0.102748 0.085764 N\n0.335764 0.852748 0.887446 N\n0.835764 0.647252 0.112554 N\n0.664236 0.352748 0.612554 N\n0.164236 0.147252 0.387446 N\n0.647252 0.112554 0.835764 N\n0.352748 0.612554 0.664236 N\n0.852748 0.887446 0.335764 N\n0.147252 0.387446 0.164236 N\n0.112554 0.835764 0.647252 N\n0.612554 0.664236 0.352748 N\n0.887446 0.335764 0.852748 N\n0.387446 0.164236 0.147252 N\n0.339554 0.496339 0.348165 O\n0.660446 0.996339 0.151835 O\n0.996339 0.151835 0.660446 O\n0.003661 0.651835 0.839554 O\n0.651835 0.839554 0.003661 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O\n0.076058 0.751915 0.663974 O\n0.576058 0.748085 0.336026 O\n0.923942 0.251915 0.836026 O\n0.423942 0.248085 0.163974 O\n",
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"elements": [
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],
"chemical_system": "Bi-K-N-O",
"density": 2.8205849194172368,
"density_atomic": 0.0636993015146886,
"volume": 2574.596519903484,
"volume_molar": 9.454013806746904,
"formula_full": "K12 Bi8 N36 O108",
"formula_reduced": "K3Bi2(NO3)9",
"formula_anonymous": "A2B3C9D27",
"energy": -1069.39037923,
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"energy_uncorrected": -995.19437923,
"band_gap": 3.6628,
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"updated_at": "2021-11-28T01:37:19.367000Z",
"spacegroup": 212
},
{
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"updated_at": "2021-11-28T01:37:03.704000Z",
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{
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{
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},
{
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B\n0.756011 0.506011 0.512022 B\n0.506011 0.993989 0.250000 B\n0.743989 0.756011 0.250000 B\n0.761201 0.380601 0.630601 Pd\n0.738799 0.869399 0.119399 Pd\n0.750000 0.119399 0.380601 Pd\n0.750000 0.630601 0.869399 Pd\n0.630601 0.761201 0.380601 Pd\n0.119399 0.738799 0.869399 Pd\n0.380601 0.750000 0.119399 Pd\n0.869399 0.750000 0.630601 Pd\n0.380601 0.630601 0.761201 Pd\n0.869399 0.119399 0.738799 Pd\n0.119399 0.380601 0.750000 Pd\n0.630601 0.869399 0.750000 Pd\n0.238799 0.619399 0.369399 Pd\n0.261201 0.130601 0.880601 Pd\n0.250000 0.880601 0.619399 Pd\n0.250000 0.369399 0.130601 Pd\n0.369399 0.238799 0.619399 Pd\n0.880601 0.261201 0.130601 Pd\n0.619399 0.250000 0.880601 Pd\n0.130601 0.250000 0.369399 Pd\n0.619399 0.369399 0.238799 Pd\n0.130601 0.880601 0.261201 Pd\n0.880601 0.619399 0.250000 Pd\n0.369399 0.130601 0.250000 Pd\n0.930221 0.576505 0.852173 Pd\n0.569779 0.921951 0.146283 Pd\n0.775668 0.923495 0.353717 Pd\n0.724332 0.578049 0.647827 Pd\n0.852173 0.930221 0.576505 Pd\n0.146283 0.569779 0.921951 Pd\n0.353717 0.775668 0.923495 Pd\n0.647827 0.724332 0.578049 Pd\n0.576505 0.852173 0.930221 Pd\n0.921951 0.146283 0.569779 Pd\n0.923495 0.353717 0.775668 Pd\n0.578049 0.647827 0.724332 Pd\n0.069779 0.423495 0.147827 Pd\n0.430221 0.078049 0.853717 Pd\n0.224332 0.076505 0.646283 Pd\n0.275668 0.421951 0.352173 Pd\n0.147827 0.069779 0.423495 Pd\n0.853717 0.430221 0.078049 Pd\n0.646283 0.224332 0.076505 Pd\n0.352173 0.275668 0.421951 Pd\n0.423495 0.147827 0.069779 Pd\n0.078049 0.853717 0.430221 Pd\n0.076505 0.646283 0.224332 Pd\n0.421951 0.352173 0.275668 Pd\n0.076505 0.430221 0.352173 Pd\n0.421951 0.069779 0.646283 Pd\n0.423495 0.275668 0.853717 Pd\n0.078049 0.224332 0.147827 Pd\n0.430221 0.352173 0.076505 Pd\n0.069779 0.646283 0.421951 Pd\n0.275668 0.853717 0.423495 Pd\n0.224332 0.147827 0.078049 Pd\n0.352173 0.076505 0.430221 Pd\n0.646283 0.421951 0.069779 Pd\n0.853717 0.423495 0.275668 Pd\n0.147827 0.078049 0.224332 Pd\n0.923495 0.569779 0.647827 Pd\n0.578049 0.930221 0.353717 Pd\n0.576505 0.724332 0.146283 Pd\n0.921951 0.775668 0.852173 Pd\n0.569779 0.647827 0.923495 Pd\n0.930221 0.353717 0.578049 Pd\n0.724332 0.146283 0.576505 Pd\n0.775668 0.852173 0.921951 Pd\n0.647827 0.923495 0.569779 Pd\n0.353717 0.578049 0.930221 Pd\n0.146283 0.576505 0.724332 Pd\n0.852173 0.921951 0.775668 Pd\n0.092845 0.730612 0.647424 Pd\n0.407155 0.554579 0.137767 Pd\n0.416812 0.769388 0.362233 Pd\n0.083188 0.945421 0.852576 Pd\n0.647424 0.092845 0.730612 Pd\n0.137767 0.407155 0.554579 Pd\n0.362233 0.416812 0.769388 Pd\n0.852576 0.083188 0.945421 Pd\n0.730612 0.647424 0.092845 Pd\n0.554579 0.137767 0.407155 Pd\n0.769388 0.362233 0.416812 Pd\n0.945421 0.852576 0.083188 Pd\n0.907155 0.269388 0.352576 Pd\n0.592845 0.445421 0.862233 Pd\n0.583188 0.230612 0.637767 Pd\n0.916812 0.054579 0.147424 Pd\n0.352576 0.907155 0.269388 Pd\n0.862233 0.592845 0.445421 Pd\n0.637767 0.583188 0.230612 Pd\n0.147424 0.916812 0.054579 Pd\n0.269388 0.352576 0.907155 Pd\n0.445421 0.862233 0.592845 Pd\n0.230612 0.637767 0.583188 Pd\n0.054579 0.147424 0.916812 Pd\n0.230612 0.592845 0.147424 Pd\n0.054579 0.907155 0.637767 Pd\n0.269388 0.916812 0.862233 Pd\n0.445421 0.583188 0.352576 Pd\n0.592845 0.147424 0.230612 Pd\n0.907155 0.637767 0.054579 Pd\n0.916812 0.862233 0.269388 Pd\n0.583188 0.352576 0.445421 Pd\n0.147424 0.230612 0.592845 Pd\n0.637767 0.054579 0.907155 Pd\n0.862233 0.269388 0.916812 Pd\n0.352576 0.445421 0.583188 Pd\n0.769388 0.407155 0.852576 Pd\n0.945421 0.092845 0.362233 Pd\n0.730612 0.083188 0.137767 Pd\n0.554579 0.416812 0.647424 Pd\n0.407155 0.852576 0.769388 Pd\n0.092845 0.362233 0.945421 Pd\n0.083188 0.137767 0.730612 Pd\n0.416812 0.647424 0.554579 Pd\n0.852576 0.769388 0.407155 Pd\n0.362233 0.945421 0.092845 Pd\n0.137767 0.730612 0.083188 Pd\n0.647424 0.554579 0.416812 Pd\n",
"nsites": 184,
"nelements": 3,
"elements": [
"Al",
"B",
"Pd"
],
"chemical_system": "Al-B-Pd",
"density": 9.810904117330725,
"density_atomic": 0.07998434440138012,
"volume": 2300.4501865595726,
"volume_molar": 7.529149366755438,
"formula_full": "Al8 B56 Pd120",
"formula_reduced": "AlB7Pd15",
"formula_anonymous": "AB7C15",
"energy": -1072.58282634,
"energy_per_atom": -5.829254490978261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1072.58282634,
"band_gap": 0.0083999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0491241,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.869000Z",
"spacegroup": 230
},
{
"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",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.4722127047912075,
"density_atomic": 0.07322012320085124,
"volume": 1966.6724625003894,
"volume_molar": 8.22470722082859,
"formula_full": "Sr20 Ca12 Mn4 Fe28 O80",
"formula_reduced": "Sr5Ca3MnFe7O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1072.7632292,
"energy_per_atom": -7.449744647222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -947.9632292,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 155.776116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.868000Z",
"spacegroup": 1
}
]
}