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{
"id": "mp-559811",
"created_at": "2022-09-04T14:42:19.998092Z",
"structure_string": "K24 U8 Cu48 S60\n1.0\n15.316743 0.000000 -5.415287\n-7.658372 13.264689 -5.415287\n0.000000 0.000000 16.245860\nK U Cu S\n24 8 48 60\ndirect\n0.592063 0.750000 0.907937 K\n0.315873 0.407937 0.657937 K\n0.092063 0.184127 0.842063 K\n0.842063 0.092063 0.184127 K\n0.842063 0.250000 0.657937 K\n0.815873 0.157937 0.907937 K\n0.750000 0.907937 0.592063 K\n0.684127 0.592063 0.342063 K\n0.342063 0.157937 0.750000 K\n0.250000 0.657937 0.842063 K\n0.184127 0.842063 0.092063 K\n0.157937 0.907937 0.815873 K\n0.407937 0.250000 0.092063 K\n0.750000 0.342063 0.157937 K\n0.250000 0.092063 0.407937 K\n0.407937 0.657937 0.315873 K\n0.342063 0.684127 0.592063 K\n0.157937 0.750000 0.342063 K\n0.657937 0.842063 0.250000 K\n0.092063 0.407937 0.250000 K\n0.592063 0.342063 0.684127 K\n0.907937 0.592063 0.750000 K\n0.657937 0.315873 0.407937 K\n0.907937 0.815873 0.157937 K\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.500000 U\n0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.000000 0.500000 0.000000 U\n0.500000 0.500000 0.000000 U\n0.500000 0.500000 0.500000 U\n0.500000 0.000000 0.500000 U\n0.915684 0.848786 0.780950 Cu\n0.066898 0.151214 0.432163 Cu\n0.433102 0.067837 0.348786 Cu\n0.067837 0.219050 0.634735 Cu\n0.567837 0.134735 0.719050 Cu\n0.634735 0.066898 0.415684 Cu\n0.651214 0.566898 0.932163 Cu\n0.915684 0.566898 0.134735 Cu\n0.848786 0.567837 0.933102 Cu\n0.932163 0.651214 0.566898 Cu\n0.365265 0.932163 0.780950 Cu\n0.651214 0.584316 0.719050 Cu\n0.134735 0.719050 0.567837 Cu\n0.433102 0.865265 0.084316 Cu\n0.280950 0.348786 0.415684 Cu\n0.151214 0.219050 0.084316 Cu\n0.584316 0.365265 0.933102 Cu\n0.348786 0.433102 0.067837 Cu\n0.865265 0.084316 0.433102 Cu\n0.566898 0.134735 0.915684 Cu\n0.365265 0.933102 0.584316 Cu\n0.634735 0.067837 0.219050 Cu\n0.415684 0.634735 0.066898 Cu\n0.348786 0.415684 0.280950 Cu\n0.865265 0.280950 0.432163 Cu\n0.432163 0.865265 0.280950 Cu\n0.848786 0.780950 0.915684 Cu\n0.280950 0.432163 0.865265 Cu\n0.432163 0.066898 0.151214 Cu\n0.719050 0.651214 0.584316 Cu\n0.780950 0.915684 0.848786 Cu\n0.067837 0.348786 0.433102 Cu\n0.719050 0.567837 0.134735 Cu\n0.219050 0.634735 0.067837 Cu\n0.567837 0.933102 0.848786 Cu\n0.084316 0.433102 0.865265 Cu\n0.932163 0.780950 0.365265 Cu\n0.415684 0.280950 0.348786 Cu\n0.780950 0.365265 0.932163 Cu\n0.584316 0.719050 0.651214 Cu\n0.084316 0.151214 0.219050 Cu\n0.566898 0.932163 0.651214 Cu\n0.134735 0.915684 0.566898 Cu\n0.933102 0.848786 0.567837 Cu\n0.151214 0.432163 0.066898 Cu\n0.933102 0.584316 0.365265 Cu\n0.219050 0.084316 0.151214 Cu\n0.066898 0.415684 0.634735 Cu\n0.583182 0.164424 0.491685 S\n0.164424 0.172739 0.581241 S\n0.991685 0.827261 0.908502 S\n0.125000 0.375000 0.750000 S\n0.491685 0.408502 0.327261 S\n0.875000 0.750000 0.625000 S\n0.172739 0.091498 0.008315 S\n0.083182 0.991685 0.664424 S\n0.875000 0.625000 0.250000 S\n0.827261 0.908502 0.991685 S\n0.091498 0.583182 0.918759 S\n0.083182 0.591498 0.418759 S\n0.581241 0.164424 0.172739 S\n0.916818 0.408502 0.581241 S\n0.918759 0.327261 0.335576 S\n0.625000 0.875000 0.750000 S\n0.508315 0.591498 0.672739 S\n0.835576 0.508315 0.416818 S\n0.081241 0.908502 0.416818 S\n0.491685 0.583182 0.164424 S\n0.583182 0.918759 0.091498 S\n0.375000 0.750000 0.125000 S\n0.375000 0.125000 0.250000 S\n0.091498 0.008315 0.172739 S\n0.418759 0.835576 0.827261 S\n0.916818 0.008315 0.335576 S\n0.835576 0.827261 0.418759 S\n0.581241 0.916818 0.408502 S\n0.827261 0.418759 0.835576 S\n0.908502 0.416818 0.081241 S\n0.250000 0.875000 0.625000 S\n0.664424 0.083182 0.991685 S\n0.750000 0.125000 0.375000 S\n0.335576 0.916818 0.008315 S\n0.508315 0.416818 0.835576 S\n0.408502 0.581241 0.916818 S\n0.164424 0.491685 0.583182 S\n0.125000 0.250000 0.375000 S\n0.672739 0.664424 0.081241 S\n0.591498 0.672739 0.508315 S\n0.327261 0.491685 0.408502 S\n0.991685 0.664424 0.083182 S\n0.625000 0.250000 0.875000 S\n0.672739 0.508315 0.591498 S\n0.327261 0.335576 0.918759 S\n0.081241 0.672739 0.664424 S\n0.664424 0.081241 0.672739 S\n0.918759 0.091498 0.583182 S\n0.418759 0.083182 0.591498 S\n0.908502 0.991685 0.827261 S\n0.416818 0.835576 0.508315 S\n0.408502 0.327261 0.491685 S\n0.335576 0.918759 0.327261 S\n0.172739 0.581241 0.164424 S\n0.250000 0.375000 0.125000 S\n0.008315 0.172739 0.091498 S\n0.008315 0.335576 0.916818 S\n0.750000 0.625000 0.875000 S\n0.591498 0.418759 0.083182 S\n0.416818 0.081241 0.908502 S\n",
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"elements": [
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"volume": 3300.701144917728,
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"formula_full": "K24 U8 Cu48 S60",
"formula_reduced": "K6U2(Cu4S5)3",
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"updated_at": "2021-11-28T01:35:42.583000Z",
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},
{
"id": "mp-581165",
"created_at": "2022-09-04T14:42:10.795400Z",
"structure_string": "Cs8 Xe4 Br16 F112\n1.0\n12.636396 0.000000 0.000000\n0.000000 12.891262 0.000000\n0.000000 0.000000 16.062772\nCs Xe Br F\n8 4 16 112\ndirect\n0.544958 0.985275 0.172090 Cs\n0.955042 0.014725 0.672090 Cs\n0.455042 0.485275 0.827910 Cs\n0.044958 0.985275 0.327910 Cs\n0.544958 0.514725 0.172090 Cs\n0.955042 0.485275 0.672090 Cs\n0.455042 0.014725 0.827910 Cs\n0.044958 0.514725 0.327910 Cs\n0.405581 0.250000 0.022190 Xe\n0.905581 0.250000 0.477810 Xe\n0.094419 0.750000 0.522190 Xe\n0.594419 0.750000 0.977810 Xe\n0.173808 0.750000 0.771026 Br\n0.326192 0.250000 0.271026 Br\n0.294021 0.011996 0.547156 Br\n0.673808 0.750000 0.728974 Br\n0.205979 0.988004 0.047156 Br\n0.319880 0.750000 0.321444 Br\n0.205979 0.511996 0.047156 Br\n0.794021 0.011996 0.952844 Br\n0.794021 0.488004 0.952844 Br\n0.294021 0.488004 0.547156 Br\n0.705979 0.511996 0.452844 Br\n0.819880 0.750000 0.178556 Br\n0.705979 0.988004 0.452844 Br\n0.680120 0.250000 0.678556 Br\n0.826192 0.250000 0.228974 Br\n0.180120 0.250000 0.821444 Br\n0.983330 0.750000 0.617728 F\n0.294170 0.347913 0.956230 F\n0.512569 0.609883 0.990239 F\n0.797780 0.574203 0.378611 F\n0.016670 0.250000 0.382272 F\n0.721010 0.427593 0.038640 F\n0.330975 0.348585 0.113877 F\n0.205830 0.652087 0.456230 F\n0.468284 0.250000 0.901480 F\n0.895597 0.969671 0.025221 F\n0.104403 0.469671 0.974779 F\n0.927663 0.149479 0.213959 F\n0.378642 0.971554 0.634816 F\n0.572337 0.649479 0.713959 F\n0.378974 0.750000 0.221584 F\n0.621358 0.028446 0.365184 F\n0.702220 0.425797 0.878611 F\n0.192595 0.750000 0.265883 F\n0.169025 0.651415 0.613877 F\n0.182942 0.750000 0.879897 F\n0.121026 0.250000 0.721584 F\n0.278990 0.927593 0.961360 F\n0.830975 0.151415 0.386123 F\n0.794170 0.152087 0.543770 F\n0.722905 0.349994 0.225854 F\n0.012569 0.609883 0.509761 F\n0.807405 0.250000 0.734117 F\n0.325619 0.891489 0.310425 F\n0.604403 0.030329 0.525221 F\n0.692595 0.750000 0.234117 F\n0.174381 0.108511 0.810425 F\n0.516670 0.250000 0.117728 F\n0.455212 0.750000 0.361182 F\n0.512569 0.890117 0.990239 F\n0.222905 0.150006 0.274146 F\n0.669025 0.651415 0.886123 F\n0.427663 0.149479 0.286041 F\n0.878974 0.750000 0.278416 F\n0.121358 0.028446 0.134816 F\n0.682942 0.750000 0.620103 F\n0.777095 0.650006 0.725854 F\n0.277095 0.849994 0.774146 F\n0.778990 0.927593 0.538640 F\n0.830975 0.348585 0.386123 F\n0.104403 0.030329 0.974779 F\n0.778990 0.572407 0.538640 F\n0.222905 0.349994 0.274146 F\n0.531716 0.750000 0.098520 F\n0.012569 0.890117 0.509761 F\n0.864309 0.370187 0.948044 F\n0.705830 0.652087 0.043770 F\n0.878642 0.528446 0.865184 F\n0.121358 0.471554 0.134816 F\n0.674381 0.108511 0.689575 F\n0.635691 0.629813 0.448044 F\n0.364309 0.370187 0.551956 F\n0.427663 0.350521 0.286041 F\n0.325619 0.608511 0.310425 F\n0.483330 0.750000 0.882272 F\n0.968284 0.250000 0.598520 F\n0.604403 0.469671 0.525221 F\n0.031716 0.750000 0.401480 F\n0.987431 0.109883 0.490239 F\n0.044788 0.250000 0.861182 F\n0.221010 0.427593 0.461360 F\n0.205830 0.847913 0.456230 F\n0.072337 0.649479 0.786041 F\n0.722905 0.150006 0.225854 F\n0.674381 0.391489 0.689575 F\n0.987431 0.390117 0.490239 F\n0.278990 0.572407 0.961360 F\n0.895597 0.530329 0.025221 F\n0.378642 0.528446 0.634816 F\n0.797780 0.925797 0.378611 F\n0.072337 0.850521 0.786041 F\n0.487431 0.390117 0.009761 F\n0.702220 0.074203 0.878611 F\n0.487431 0.109883 0.009761 F\n0.955213 0.750000 0.138818 F\n0.135691 0.629813 0.051956 F\n0.135691 0.870187 0.051956 F\n0.825619 0.608511 0.189575 F\n0.621358 0.471554 0.365184 F\n0.169025 0.848585 0.613877 F\n0.221010 0.072407 0.461360 F\n0.572337 0.850521 0.713959 F\n0.721010 0.072407 0.038640 F\n0.364309 0.129813 0.551956 F\n0.878642 0.971554 0.865184 F\n0.669025 0.848585 0.886123 F\n0.395597 0.969671 0.474779 F\n0.330975 0.151415 0.113877 F\n0.202220 0.425797 0.621389 F\n0.277095 0.650006 0.774146 F\n0.705830 0.847913 0.043770 F\n0.621026 0.250000 0.778416 F\n0.307405 0.250000 0.765883 F\n0.395597 0.530329 0.474779 F\n0.294170 0.152087 0.956230 F\n0.794170 0.347913 0.543770 F\n0.864309 0.129813 0.948044 F\n0.317058 0.250000 0.379897 F\n0.777095 0.849994 0.725854 F\n0.297780 0.925797 0.121389 F\n0.297780 0.574203 0.121389 F\n0.544787 0.250000 0.638818 F\n0.817058 0.250000 0.120103 F\n0.174381 0.391489 0.810425 F\n0.825619 0.891489 0.189575 F\n0.202220 0.074203 0.621389 F\n0.635691 0.870187 0.448044 F\n0.927663 0.350521 0.213959 F\n",
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"formula_full": "Cs8 Xe4 Br16 F112",
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{
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{
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"elements": [
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"structure_string": "Mn4 H64 C16 S16 N32 Cl8\n1.0\n13.822570 0.000000 0.000000\n0.000000 13.822570 0.000000\n0.000000 0.000000 9.765926\nMn H C S N Cl\n4 64 16 16 32 8\ndirect\n0.750000 0.250000 0.250000 Mn\n0.250000 0.750000 0.250000 Mn\n0.250000 0.250000 0.750000 Mn\n0.750000 0.750000 0.750000 Mn\n0.750883 0.950778 0.483240 H\n0.249117 0.049222 0.483240 H\n0.549222 0.250883 0.983240 H\n0.450778 0.749117 0.983240 H\n0.749117 0.549222 0.016760 H\n0.250883 0.450778 0.016760 H\n0.950778 0.249117 0.516760 H\n0.049222 0.750883 0.516760 H\n0.750979 0.077680 0.466278 H\n0.249021 0.922320 0.466278 H\n0.422320 0.250979 0.966278 H\n0.577680 0.749021 0.966278 H\n0.749021 0.422320 0.033722 H\n0.250979 0.577680 0.033722 H\n0.077680 0.249021 0.533722 H\n0.922320 0.750979 0.533722 H\n0.668308 0.855281 0.327936 H\n0.331692 0.144719 0.327936 H\n0.644719 0.168308 0.827936 H\n0.355281 0.831692 0.827936 H\n0.831692 0.644719 0.172064 H\n0.168308 0.355281 0.172064 H\n0.855281 0.331692 0.672064 H\n0.144719 0.668308 0.672064 H\n0.603716 0.911972 0.194789 H\n0.396284 0.088028 0.194789 H\n0.588028 0.103716 0.694789 H\n0.411972 0.896284 0.694789 H\n0.896284 0.588028 0.305211 H\n0.103716 0.411972 0.305211 H\n0.911972 0.396284 0.805211 H\n0.088028 0.603716 0.805211 H\n0.137751 0.126032 0.102726 H\n0.862249 0.873968 0.102726 H\n0.373968 0.637751 0.602726 H\n0.626032 0.362249 0.602726 H\n0.362249 0.373968 0.397274 H\n0.637751 0.626032 0.397274 H\n0.126032 0.862249 0.897274 H\n0.873968 0.137751 0.897274 H\n0.080535 0.048681 0.220507 H\n0.919465 0.951319 0.220507 H\n0.451319 0.580535 0.720507 H\n0.548681 0.419465 0.720507 H\n0.419465 0.451319 0.279493 H\n0.580535 0.548681 0.279493 H\n0.048681 0.919465 0.779493 H\n0.951319 0.080535 0.779493 H\n0.054018 0.255059 0.009100 H\n0.945982 0.744941 0.009100 H\n0.244941 0.554018 0.509100 H\n0.755059 0.445982 0.509100 H\n0.445982 0.244941 0.490900 H\n0.554018 0.755059 0.490900 H\n0.255059 0.945982 0.990900 H\n0.744941 0.054018 0.990900 H\n0.940374 0.286076 0.076082 H\n0.059626 0.713924 0.076082 H\n0.213924 0.440374 0.576082 H\n0.786076 0.559626 0.576082 H\n0.559626 0.213924 0.423918 H\n0.440374 0.786076 0.423918 H\n0.286076 0.059626 0.923918 H\n0.713924 0.940374 0.923918 H\n0.999464 0.164729 0.159573 C\n0.000536 0.835271 0.159573 C\n0.335271 0.499464 0.659573 C\n0.664729 0.500536 0.659573 C\n0.500536 0.335271 0.340427 C\n0.499464 0.664729 0.340427 C\n0.164729 0.000536 0.840427 C\n0.835271 0.999464 0.840427 C\n0.675574 0.004621 0.318503 C\n0.324426 0.995379 0.318503 C\n0.495379 0.175574 0.818503 C\n0.504621 0.824426 0.818503 C\n0.824426 0.495379 0.181497 C\n0.175574 0.504621 0.181497 C\n0.004621 0.324426 0.681497 C\n0.995379 0.675574 0.681497 C\n0.905225 0.136785 0.266712 S\n0.094775 0.863215 0.266712 S\n0.363215 0.405225 0.766712 S\n0.636785 0.594775 0.766712 S\n0.594775 0.363215 0.233288 S\n0.405225 0.636785 0.233288 S\n0.136785 0.094775 0.733288 S\n0.863215 0.905225 0.733288 S\n0.638479 0.103031 0.224684 S\n0.361521 0.896969 0.224684 S\n0.396969 0.138479 0.724684 S\n0.603031 0.861521 0.724684 S\n0.861521 0.396969 0.275316 S\n0.138479 0.603031 0.275316 S\n0.103031 0.361521 0.775316 S\n0.896969 0.638479 0.775316 S\n0.729580 0.011308 0.431530 N\n0.270420 0.988692 0.431530 N\n0.488692 0.229580 0.931530 N\n0.511308 0.770420 0.931530 N\n0.770420 0.488692 0.068470 N\n0.229580 0.511308 0.068470 N\n0.011308 0.270420 0.568470 N\n0.988692 0.729580 0.568470 N\n0.649123 0.916461 0.275738 N\n0.350877 0.083539 0.275738 N\n0.583539 0.149123 0.775738 N\n0.416461 0.850877 0.775738 N\n0.850877 0.583539 0.224262 N\n0.149123 0.416461 0.224262 N\n0.916461 0.350877 0.724262 N\n0.083539 0.649123 0.724262 N\n0.079411 0.109998 0.162318 N\n0.920589 0.890002 0.162318 N\n0.390002 0.579411 0.662318 N\n0.609998 0.420589 0.662318 N\n0.420589 0.390002 0.337682 N\n0.579411 0.609998 0.337682 N\n0.109998 0.920589 0.837682 N\n0.890002 0.079411 0.837682 N\n0.996999 0.239244 0.071633 N\n0.003001 0.760756 0.071633 N\n0.260756 0.496999 0.571633 N\n0.739244 0.503001 0.571633 N\n0.503001 0.260756 0.428367 N\n0.496999 0.739244 0.428367 N\n0.239244 0.003001 0.928367 N\n0.760756 0.996999 0.928367 N\n0.747246 0.255784 0.985508 Cl\n0.252754 0.744216 0.985508 Cl\n0.244216 0.247246 0.485508 Cl\n0.755784 0.752754 0.485508 Cl\n0.752754 0.244216 0.514492 Cl\n0.247246 0.755784 0.514492 Cl\n0.255784 0.252754 0.014492 Cl\n0.744216 0.747246 0.014492 Cl\n",
"nsites": 140,
"nelements": 6,
"elements": [
"Mn",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Mn-N-S",
"density": 1.5318532032339969,
"density_atomic": 0.07503035660973402,
"volume": 1865.91143006559,
"volume_molar": 8.026272341105628,
"formula_full": "Mn4 H64 C16 S16 N32 Cl8",
"formula_reduced": "MnH16C4S4(N4Cl)2",
"formula_anonymous": "AB2C4D4E8F16",
"energy": -817.2673214700001,
"energy_per_atom": -5.837623724785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -792.7553214700001,
"band_gap": 1.6433999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.1160496,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.137000Z",
"spacegroup": 86
},
{
"id": "mp-1201493",
"created_at": "2022-09-04T14:46:17.741646Z",
"structure_string": "Rb44 Mn32 O64\n1.0\n0.000000 10.173624 22.796129\n6.220141 0.000000 22.796129\n6.220141 10.173624 0.000000\nRb Mn O\n44 32 64\ndirect\n0.677004 0.322996 0.677004 Rb\n0.322996 0.677004 0.322996 Rb\n0.591681 0.908319 0.591681 Rb\n0.908319 0.591681 0.908319 Rb\n0.383752 0.073081 0.940459 Rb\n0.073081 0.383752 0.602709 Rb\n0.602709 0.940459 0.073081 Rb\n0.940459 0.602709 0.383752 Rb\n0.085530 0.775642 0.735112 Rb\n0.775642 0.085530 0.403716 Rb\n0.403716 0.735112 0.775642 Rb\n0.735112 0.403716 0.085530 Rb\n0.557269 0.215776 0.271022 Rb\n0.215776 0.557269 0.955933 Rb\n0.955933 0.271022 0.215776 Rb\n0.271022 0.955933 0.557269 Rb\n0.124889 0.786224 0.204844 Rb\n0.786224 0.124889 0.884044 Rb\n0.884044 0.204844 0.786224 Rb\n0.204844 0.884044 0.124889 Rb\n0.460089 0.135775 0.372767 Rb\n0.135775 0.460089 0.031369 Rb\n0.031369 0.372767 0.135775 Rb\n0.372767 0.031369 0.460089 Rb\n0.024421 0.694475 0.312154 Rb\n0.694475 0.024421 0.968949 Rb\n0.968949 0.312154 0.694475 Rb\n0.312154 0.968949 0.024421 Rb\n0.499785 0.146100 0.849018 Rb\n0.146100 0.499785 0.505097 Rb\n0.505097 0.849018 0.146100 Rb\n0.849018 0.505097 0.499785 Rb\n0.650509 0.313760 0.192666 Rb\n0.313760 0.650509 0.843064 Rb\n0.843064 0.192666 0.313760 Rb\n0.192666 0.843064 0.650509 Rb\n0.566158 0.253756 0.751026 Rb\n0.253756 0.566158 0.429060 Rb\n0.429060 0.751026 0.253756 Rb\n0.751026 0.429060 0.566158 Rb\n0.660044 0.016274 0.487815 Rb\n0.016274 0.660044 0.835866 Rb\n0.835866 0.487815 0.016274 Rb\n0.487815 0.835866 0.660044 Rb\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.811818 0.811818 0.188182 Mn\n0.188182 0.188182 0.811818 Mn\n0.375238 0.375238 0.624762 Mn\n0.624762 0.624762 0.375238 Mn\n0.936662 0.936662 0.063338 Mn\n0.063338 0.063338 0.936662 Mn\n0.748974 0.748974 0.251026 Mn\n0.251026 0.251026 0.748974 Mn\n0.875073 0.875073 0.124927 Mn\n0.124927 0.124927 0.875073 Mn\n0.438226 0.438226 0.561774 Mn\n0.561774 0.561774 0.438226 Mn\n0.687187 0.687187 0.312813 Mn\n0.312813 0.312813 0.687187 Mn\n0.594827 0.594827 0.905173 Mn\n0.905173 0.905173 0.594827 Mn\n0.406917 0.406917 0.093083 Mn\n0.093083 0.093083 0.406917 Mn\n0.343885 0.343885 0.156115 Mn\n0.156115 0.156115 0.343885 Mn\n0.531677 0.531677 0.968323 Mn\n0.968323 0.968323 0.531677 Mn\n0.280561 0.280561 0.219439 Mn\n0.219439 0.219439 0.280561 Mn\n0.718427 0.718427 0.781573 Mn\n0.781573 0.781573 0.718427 Mn\n0.468870 0.468870 0.031130 Mn\n0.031130 0.031130 0.468870 Mn\n0.656545 0.656545 0.843455 Mn\n0.843455 0.843455 0.656545 Mn\n0.175623 0.324377 0.175623 O\n0.324377 0.175623 0.324377 O\n0.645359 0.854641 0.854641 O\n0.854641 0.645359 0.645359 O\n0.297431 0.516009 0.692787 O\n0.516009 0.297431 0.493773 O\n0.493773 0.692787 0.516009 O\n0.692787 0.493773 0.297431 O\n0.939842 0.054640 0.633844 O\n0.054640 0.939842 0.371675 O\n0.371675 0.633844 0.054640 O\n0.633844 0.371675 0.939842 O\n0.710339 0.971143 0.227045 O\n0.971143 0.710339 0.091473 O\n0.091473 0.227045 0.971143 O\n0.227045 0.091473 0.710339 O\n0.050702 0.823218 0.469434 O\n0.823218 0.050702 0.656646 O\n0.656646 0.469434 0.823218 O\n0.469434 0.656646 0.050702 O\n0.296959 0.395785 0.784897 O\n0.395785 0.296959 0.522359 O\n0.522359 0.784897 0.395785 O\n0.784897 0.522359 0.296959 O\n0.845668 0.774895 0.559961 O\n0.774895 0.845668 0.819476 O\n0.819476 0.559961 0.774895 O\n0.559961 0.819476 0.845668 O\n0.185903 0.444883 0.257900 O\n0.444883 0.185903 0.111314 O\n0.111314 0.257900 0.444883 O\n0.257900 0.111314 0.185903 O\n0.891338 0.049079 0.155809 O\n0.049079 0.891338 0.903774 O\n0.903774 0.155809 0.049079 O\n0.155809 0.903774 0.891338 O\n0.868161 0.692910 0.101922 O\n0.692910 0.868161 0.337006 O\n0.337006 0.101922 0.692910 O\n0.101922 0.337006 0.868161 O\n0.593833 0.340210 0.511344 O\n0.340210 0.593833 0.554613 O\n0.554613 0.511344 0.340210 O\n0.511344 0.554613 0.593833 O\n0.293819 0.457006 0.245317 O\n0.457006 0.293819 0.003858 O\n0.003858 0.245317 0.457006 O\n0.245317 0.003858 0.293819 O\n0.997653 0.755454 0.617220 O\n0.755454 0.997653 0.629673 O\n0.629673 0.617220 0.755454 O\n0.617220 0.629673 0.997653 O\n0.959879 0.853827 0.183258 O\n0.853827 0.959879 0.003036 O\n0.003036 0.183258 0.853827 O\n0.183258 0.003036 0.959879 O\n0.466402 0.405045 0.165504 O\n0.405045 0.466402 0.963048 O\n0.963048 0.165504 0.405045 O\n0.165504 0.963048 0.466402 O\n0.708243 0.732189 0.167220 O\n0.732189 0.708243 0.392347 O\n0.392347 0.167220 0.732189 O\n0.167220 0.392347 0.708243 O\n",
"nsites": 140,
"nelements": 3,
"elements": [
"Rb",
"Mn",
"O"
],
"chemical_system": "Mn-O-Rb",
"density": 3.7655632461456925,
"density_atomic": 0.04852449471467601,
"volume": 2885.140810289729,
"volume_molar": 12.410517194275148,
"formula_full": "Rb44 Mn32 O64",
"formula_reduced": "Rb11Mn8O16",
"formula_anonymous": "A8B11C16",
"energy": -900.16196853,
"energy_per_atom": -6.4297283466428565,
"energy_above_hull": null,
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"energy_uncorrected": -802.81796853,
"band_gap": 0.1485999999999996,
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"total_magnetization": 140.5399178,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.295000Z",
"spacegroup": 22
},
{
"id": "mp-1198900",
"created_at": "2022-09-04T14:44:24.787365Z",
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"updated_at": "2021-11-28T01:36:41.992000Z",
"spacegroup": 14
},
{
"id": "mp-16140",
"created_at": "2022-09-04T14:43:23.461275Z",
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{
"id": "mp-775736",
"created_at": "2022-09-04T14:43:58.811077Z",
"structure_string": "Co4 P4 H84 N20 O28\n1.0\n14.645062 0.000000 0.000000\n0.000000 8.659299 0.000000\n0.000000 5.304760 8.526823\nCo P H N O\n4 4 84 20 28\ndirect\n0.157965 0.306362 0.774827 Co\n0.657965 0.693638 0.725173 Co\n0.342035 0.306362 0.274827 Co\n0.842035 0.693638 0.225173 Co\n0.373664 0.361662 0.772330 P\n0.873664 0.638338 0.727670 P\n0.126336 0.361662 0.272330 P\n0.626336 0.638338 0.227670 P\n0.081942 0.016689 0.969042 H\n0.700970 0.176851 0.896141 H\n0.536783 0.181794 0.972112 H\n0.792770 0.296378 0.839378 H\n0.992344 0.395205 0.692000 H\n0.827621 0.522557 0.519069 H\n0.662749 0.421419 0.698563 H\n0.251446 0.548514 0.557311 H\n0.554269 0.468016 0.712383 H\n0.958279 0.680428 0.413678 H\n0.609818 0.585826 0.541990 H\n0.145095 0.628595 0.527928 H\n0.645095 0.371405 0.972072 H\n0.993496 0.827853 0.233629 H\n0.109818 0.414174 0.958010 H\n0.054269 0.531984 0.787617 H\n0.751446 0.451486 0.942689 H\n0.417581 0.732568 0.475057 H\n0.183266 0.011493 0.040261 H\n0.492015 0.817670 0.338080 H\n0.731646 0.888925 0.253136 H\n0.801760 0.813217 0.403999 H\n0.162749 0.578581 0.801437 H\n0.591453 0.000674 0.101663 H\n0.492344 0.604795 0.808000 H\n0.292770 0.703622 0.660622 H\n0.836889 0.982199 0.228824 H\n0.672379 0.522557 0.019070 H\n0.036783 0.818206 0.527888 H\n0.602262 0.864541 0.445495 H\n0.102262 0.135459 0.054505 H\n0.200970 0.823149 0.603859 H\n0.336889 0.017801 0.271176 H\n0.541721 0.680428 0.913678 H\n0.091453 0.999326 0.398337 H\n0.301760 0.186783 0.096001 H\n0.231646 0.111075 0.246864 H\n0.506504 0.827853 0.733629 H\n0.992015 0.182330 0.161920 H\n0.683266 0.988507 0.459739 H\n0.581942 0.983311 0.530958 H\n0.917581 0.267432 0.024943 H\n0.082419 0.732568 0.975057 H\n0.418058 0.016689 0.469042 H\n0.316734 0.011493 0.540261 H\n0.007985 0.817670 0.838080 H\n0.493496 0.172147 0.266371 H\n0.768354 0.888925 0.753136 H\n0.698240 0.813217 0.903999 H\n0.908547 0.000674 0.601663 H\n0.458279 0.319572 0.086322 H\n0.663111 0.982199 0.728824 H\n0.799030 0.176851 0.396141 H\n0.897738 0.864541 0.945495 H\n0.397738 0.135459 0.554505 H\n0.963217 0.181794 0.472112 H\n0.327621 0.477443 0.980931 H\n0.163111 0.017801 0.771176 H\n0.707230 0.296378 0.339378 H\n0.507656 0.395205 0.192000 H\n0.408547 0.999326 0.898337 H\n0.837251 0.421419 0.198563 H\n0.198240 0.186783 0.596001 H\n0.268354 0.111075 0.746864 H\n0.507985 0.182330 0.661920 H\n0.816734 0.988507 0.959739 H\n0.582419 0.267432 0.524943 H\n0.248554 0.548514 0.057311 H\n0.945731 0.468016 0.212383 H\n0.890182 0.585826 0.041990 H\n0.006504 0.172147 0.766371 H\n0.354905 0.628595 0.027928 H\n0.854905 0.371405 0.472072 H\n0.390182 0.414174 0.458010 H\n0.041721 0.319572 0.586322 H\n0.445731 0.531984 0.287617 H\n0.748554 0.451486 0.442689 H\n0.337251 0.578581 0.301437 H\n0.172379 0.477443 0.480931 H\n0.007656 0.604795 0.308000 H\n0.207230 0.703622 0.160622 H\n0.463217 0.818206 0.027888 H\n0.299030 0.823149 0.103859 H\n0.918058 0.983311 0.030958 H\n0.128534 0.096137 0.982290 N\n0.183193 0.513701 0.561680 N\n0.964313 0.702713 0.301806 N\n0.615990 0.525276 0.661483 N\n0.115990 0.474724 0.838517 N\n0.799216 0.863800 0.285071 N\n0.683193 0.486299 0.938320 N\n0.535687 0.702713 0.801806 N\n0.628534 0.903863 0.517710 N\n0.299216 0.136200 0.214929 N\n0.700784 0.863800 0.785071 N\n0.371466 0.096137 0.482290 N\n0.464313 0.297287 0.198194 N\n0.316807 0.513701 0.061680 N\n0.200784 0.136200 0.714929 N\n0.884010 0.525276 0.161483 N\n0.384010 0.474724 0.338517 N\n0.035687 0.297287 0.698194 N\n0.816807 0.486299 0.438320 N\n0.871466 0.903863 0.017710 N\n0.753009 0.214826 0.822203 O\n0.279207 0.307353 0.861567 O\n0.446628 0.354355 0.887873 O\n0.364777 0.559162 0.627714 O\n0.601345 0.774436 0.279054 O\n0.864777 0.440838 0.872286 O\n0.946628 0.645645 0.612127 O\n0.779207 0.692647 0.638433 O\n0.442689 0.850370 0.386654 O\n0.598098 0.129180 0.013425 O\n0.098098 0.870820 0.486575 O\n0.253009 0.785174 0.677797 O\n0.942689 0.149630 0.113346 O\n0.898655 0.774436 0.779054 O\n0.101345 0.225564 0.220946 O\n0.057311 0.850370 0.886654 O\n0.746991 0.214826 0.322203 O\n0.901902 0.129180 0.513425 O\n0.401902 0.870820 0.986575 O\n0.557311 0.149630 0.613346 O\n0.220793 0.307353 0.361567 O\n0.053372 0.354355 0.387873 O\n0.135223 0.559162 0.127714 O\n0.398655 0.225564 0.720946 O\n0.635223 0.440838 0.372286 O\n0.553372 0.645645 0.112127 O\n0.720793 0.692647 0.138433 O\n0.246991 0.785174 0.177797 O\n",
"nsites": 140,
"nelements": 5,
"elements": [
"Co",
"P",
"H",
"N",
"O"
],
"chemical_system": "Co-H-N-O-P",
"density": 1.8003964566912547,
"density_atomic": 0.12946931113813856,
"volume": 1081.337336001005,
"volume_molar": 4.6514040331724775,
"formula_full": "Co4 P4 H84 N20 O28",
"formula_reduced": "CoPH21N5O7",
"formula_anonymous": "ABC5D7E21",
"energy": -779.2725870500001,
"energy_per_atom": -5.566232764642858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -746.26458705,
"band_gap": 2.6856,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.592000Z",
"spacegroup": 14
}
]
}