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{
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{
"id": "mp-1227902",
"created_at": "2022-09-04T14:40:24.022817Z",
"structure_string": "Ca12 Al4 Fe4 Si12 O48\n1.0\n-6.039012 6.039012 6.039012\n6.039012 -6.039012 6.039012\n6.039012 6.039012 -6.039012\nCa Al Fe Si O\n12 4 4 12 48\ndirect\n0.124672 0.374672 0.750000 Ca\n0.375328 0.125328 0.250000 Ca\n0.250000 0.375328 0.125328 Ca\n0.750000 0.124672 0.374672 Ca\n0.125328 0.250000 0.375328 Ca\n0.374672 0.750000 0.124672 Ca\n0.875328 0.625328 0.250000 Ca\n0.624672 0.874672 0.750000 Ca\n0.750000 0.624672 0.874672 Ca\n0.250000 0.875328 0.625328 Ca\n0.874672 0.750000 0.624672 Ca\n0.625328 0.250000 0.875328 Ca\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.872924 0.122924 0.750000 Si\n0.627076 0.377076 0.250000 Si\n0.250000 0.627076 0.377076 Si\n0.750000 0.872924 0.122924 Si\n0.377076 0.250000 0.627076 Si\n0.122924 0.750000 0.872924 Si\n0.127076 0.877076 0.250000 Si\n0.372924 0.622924 0.750000 Si\n0.750000 0.372924 0.622924 Si\n0.250000 0.127076 0.877076 Si\n0.622924 0.750000 0.372924 Si\n0.877076 0.250000 0.127076 Si\n0.811273 0.507787 0.393787 O\n0.614000 0.417486 0.106213 O\n0.688727 0.082514 0.696513 O\n0.886000 0.992213 0.803487 O\n0.696513 0.688727 0.082514 O\n0.803487 0.886000 0.992213 O\n0.393787 0.811273 0.507787 O\n0.106213 0.614000 0.417486 O\n0.992213 0.803487 0.886000 O\n0.082514 0.696513 0.688727 O\n0.417486 0.106213 0.614000 O\n0.507787 0.393787 0.811273 O\n0.188727 0.492213 0.606213 O\n0.386000 0.582514 0.893787 O\n0.311273 0.917486 0.303487 O\n0.114000 0.007787 0.196513 O\n0.303487 0.311273 0.917486 O\n0.196513 0.114000 0.007787 O\n0.606213 0.188727 0.492213 O\n0.893787 0.386000 0.582514 O\n0.007787 0.196513 0.114000 O\n0.917486 0.303487 0.311273 O\n0.582514 0.893787 0.386000 O\n0.492213 0.606213 0.188727 O\n0.295683 0.491451 0.384175 O\n0.204317 0.588493 0.195768 O\n0.607275 0.911507 0.115825 O\n0.892725 0.008549 0.304232 O\n0.008549 0.304232 0.892725 O\n0.911507 0.115825 0.607275 O\n0.588493 0.195768 0.204317 O\n0.491451 0.384175 0.295683 O\n0.195768 0.204317 0.588493 O\n0.384175 0.295683 0.491451 O\n0.304232 0.892725 0.008549 O\n0.115825 0.607275 0.911507 O\n0.704317 0.508549 0.615825 O\n0.795683 0.411507 0.804232 O\n0.392725 0.088493 0.884175 O\n0.107275 0.991451 0.695768 O\n0.991451 0.695768 0.107275 O\n0.088493 0.884175 0.392725 O\n0.411507 0.804232 0.795683 O\n0.508549 0.615825 0.704317 O\n0.804232 0.795683 0.411507 O\n0.615825 0.704317 0.508549 O\n0.695768 0.107275 0.991451 O\n0.884175 0.392725 0.088493 O\n",
"nsites": 80,
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"elements": [
"Ca",
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Ca-Fe-O-Si",
"density": 3.6138303705841177,
"density_atomic": 0.09080971609307312,
"volume": 880.9630008974593,
"volume_molar": 6.631603994695633,
"formula_full": "Ca12 Al4 Fe4 Si12 O48",
"formula_reduced": "Ca3AlFe(SiO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -633.71442934,
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"energy_uncorrected": -591.71442934,
"band_gap": 2.9725,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.749000Z",
"spacegroup": 206
},
{
"id": "mp-557741",
"created_at": "2022-09-04T14:40:17.345819Z",
"structure_string": "Ba17 Tm16 Zn8 Pt4 O57\n1.0\n-11.485093 11.485093 2.861806\n11.485093 -11.485093 2.861806\n11.485093 11.485093 -2.861806\nBa Tm Zn Pt O\n17 16 8 4 57\ndirect\n0.810997 0.732138 0.543135 Ba\n0.649485 0.343149 0.992634 Ba\n0.732138 0.189003 0.921140 Ba\n0.350515 0.656851 0.007366 Ba\n0.442275 0.067882 0.510157 Ba\n0.111675 0.724065 0.835739 Ba\n0.343149 0.350515 0.693663 Ba\n0.932118 0.442275 0.374392 Ba\n0.724065 0.888325 0.612390 Ba\n0.189003 0.267862 0.456865 Ba\n0.656851 0.649485 0.306337 Ba\n0.067882 0.557725 0.625608 Ba\n0.888325 0.275935 0.164261 Ba\n0.557725 0.932118 0.489843 Ba\n0.267862 0.810997 0.078860 Ba\n0.275935 0.111675 0.387610 Ba\n0.000000 0.000000 0.000000 Ba\n0.325150 0.950501 0.275652 Tm\n0.049499 0.325150 0.374649 Tm\n0.674850 0.049499 0.724348 Tm\n0.493706 0.748567 0.242273 Tm\n0.828273 0.051861 0.880134 Tm\n0.748567 0.506294 0.254862 Tm\n0.506294 0.251433 0.757727 Tm\n0.171727 0.948139 0.119866 Tm\n0.051861 0.171727 0.223587 Tm\n0.511372 0.400845 0.912217 Tm\n0.948139 0.828273 0.776413 Tm\n0.950501 0.674850 0.625351 Tm\n0.400845 0.488628 0.889473 Tm\n0.599155 0.511372 0.110527 Tm\n0.251433 0.493706 0.745138 Tm\n0.488628 0.599155 0.087783 Tm\n0.212190 0.619971 0.832161 Zn\n0.075278 0.867386 0.942664 Zn\n0.787810 0.380029 0.167839 Zn\n0.924722 0.132614 0.057336 Zn\n0.867386 0.924722 0.792108 Zn\n0.380029 0.212190 0.592219 Zn\n0.132614 0.075278 0.207892 Zn\n0.619971 0.787810 0.407781 Zn\n0.855670 0.582468 0.438138 Pt\n0.417532 0.855670 0.273202 Pt\n0.582468 0.144330 0.726798 Pt\n0.144330 0.417532 0.561862 Pt\n0.493955 0.176449 0.176334 O\n0.682379 0.506045 0.682495 O\n0.720232 0.072868 0.310147 O\n0.277836 0.075764 0.851969 O\n0.000115 0.317621 0.823666 O\n0.223795 0.425867 0.148031 O\n0.239010 0.700925 0.939936 O\n0.597684 0.119910 0.233066 O\n0.812588 0.837762 0.154234 O\n0.364619 0.597684 0.477775 O\n0.231911 0.393092 0.625003 O\n0.113156 0.635381 0.233066 O\n0.823551 0.999885 0.317505 O\n0.317621 0.493955 0.317505 O\n0.425867 0.277836 0.202072 O\n0.880090 0.113156 0.477775 O\n0.999885 0.682379 0.176334 O\n0.157914 0.157763 0.315678 O\n0.299075 0.239010 0.538085 O\n0.393092 0.768089 0.161182 O\n0.927132 0.237278 0.647364 O\n0.700925 0.760990 0.461915 O\n0.500000 0.500000 0.000000 O\n0.075764 0.223795 0.797928 O\n0.316471 0.341646 0.154234 O\n0.762722 0.410086 0.689853 O\n0.119910 0.886844 0.522225 O\n0.072868 0.762722 0.352636 O\n0.574133 0.722164 0.797928 O\n0.776205 0.574133 0.851969 O\n0.842086 0.842237 0.684322 O\n0.162238 0.316471 0.974826 O\n0.506045 0.823551 0.823666 O\n0.237278 0.589914 0.310147 O\n0.606908 0.231911 0.838818 O\n0.635381 0.402316 0.522225 O\n0.589914 0.279768 0.352636 O\n0.768089 0.606908 0.374997 O\n0.279768 0.927132 0.689853 O\n0.054353 0.434970 0.489323 O\n0.945647 0.565030 0.510677 O\n0.402316 0.880090 0.766934 O\n0.565030 0.054353 0.619382 O\n0.658354 0.812588 0.974826 O\n0.683529 0.658354 0.845766 O\n0.760990 0.299075 0.060064 O\n0.842237 0.157914 0.000151 O\n0.434970 0.945647 0.380618 O\n0.187412 0.162238 0.845766 O\n0.722164 0.924236 0.148031 O\n0.157763 0.842086 0.999849 O\n0.886844 0.364619 0.766934 O\n0.924236 0.776205 0.202072 O\n0.410086 0.720232 0.647364 O\n0.341646 0.187412 0.025174 O\n0.176449 0.000115 0.682495 O\n0.837762 0.683529 0.025174 O\n",
"nsites": 102,
"nelements": 5,
"elements": [
"Ba",
"Tm",
"Zn",
"Pt",
"O"
],
"chemical_system": "Ba-O-Pt-Tm-Zn",
"density": 7.976316180847464,
"density_atomic": 0.06755087176646798,
"volume": 1509.9731111187884,
"volume_molar": 8.914971195071045,
"formula_full": "Ba17 Tm16 Zn8 Pt4 O57",
"formula_reduced": "Ba17Tm16Zn8Pt4O57",
"formula_anonymous": "A4B8C16D17E57",
"energy": -728.18854621,
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"updated_at": "2021-11-28T01:35:00.616000Z",
"spacegroup": 87
},
{
"id": "mp-1233897",
"created_at": "2022-09-04T14:40:15.212612Z",
"structure_string": "Sr8 Mg1 P4 I4 O16\n1.0\n-0.173813 -0.049478 -8.591300\n-0.609987 -9.266499 -0.041183\n-9.045145 -0.548866 3.336612\nSr Mg P I O\n8 1 4 4 16\ndirect\n0.981226 0.821129 0.874023 Sr\n0.537181 0.279590 0.129897 Sr\n0.023574 0.184060 0.131237 Sr\n0.484695 0.711840 0.897080 Sr\n0.457496 0.808216 0.261302 Sr\n0.086388 0.370864 0.784422 Sr\n0.449967 0.088659 0.689321 Sr\n0.948599 0.648822 0.247848 Sr\n0.612451 0.397389 0.688917 Mg\n0.260404 0.548751 0.068582 P\n0.258071 0.061435 0.954523 P\n0.777953 0.469921 0.976394 P\n0.745642 0.944866 0.051870 P\n0.129887 0.302043 0.467378 I\n0.273910 0.796538 0.523931 I\n0.816322 0.642001 0.548437 I\n0.673490 0.064009 0.464521 I\n0.195106 0.599809 0.897149 O\n0.324634 0.053888 0.126089 O\n0.826547 0.408323 0.142263 O\n0.669067 0.932924 0.882295 O\n0.812210 0.633622 0.964373 O\n0.724796 0.100350 0.085228 O\n0.231003 0.384386 0.091377 O\n0.285357 0.911842 0.906743 O\n0.344318 0.183175 0.884818 O\n0.177827 0.650255 0.144600 O\n0.666177 0.827716 0.134169 O\n0.869626 0.381148 0.897490 O\n0.935184 0.904125 0.102999 O\n0.588871 0.455806 0.897772 O\n0.069528 0.104130 0.898384 O\n0.449993 0.571225 0.127425 O\n",
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"elements": [
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],
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"density": 3.7067769746640775,
"density_atomic": 0.04567613133318262,
"volume": 722.4779997080507,
"volume_molar": 13.184437000742788,
"formula_full": "Sr8 Mg1 P4 I4 O16",
"formula_reduced": "Sr8MgP4(IO4)4",
"formula_anonymous": "AB4C4D8E16",
"energy": -218.58453776,
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"updated_at": "2021-11-28T01:35:01.081000Z",
"spacegroup": 1
},
{
"id": "mp-1099902",
"created_at": "2022-09-04T14:40:21.652732Z",
"structure_string": "La28 Sm4 Mn4 Fe28 O80\n1.0\n0.006726 0.007557 11.034527\n11.828672 0.001341 0.006298\n-5.916239 15.860424 -5.509291\nLa Sm Mn Fe O\n28 4 4 28 80\ndirect\n0.301845 0.062252 0.111718 La\n0.305352 0.064047 0.609610 La\n0.304841 0.566187 0.610543 La\n0.805169 0.064518 0.611466 La\n0.804827 0.564809 0.110851 La\n0.803024 0.564295 0.610239 La\n0.193571 0.434941 0.387987 La\n0.191849 0.435927 0.892778 La\n0.192035 0.933715 0.386126 La\n0.192889 0.935676 0.889018 La\n0.693599 0.435340 0.388312 La\n0.693181 0.935077 0.389580 La\n0.692601 0.936407 0.889041 La\n0.053671 0.296971 0.111408 La\n0.053249 0.293936 0.609357 La\n0.052816 0.796517 0.609979 La\n0.555115 0.296007 0.111379 La\n0.555131 0.297978 0.613274 La\n0.550464 0.796422 0.111002 La\n0.554879 0.796435 0.611332 La\n0.444048 0.203070 0.388883 La\n0.446499 0.206425 0.890334 La\n0.442934 0.702542 0.386932 La\n0.444348 0.704116 0.889354 La\n0.943786 0.204275 0.387820 La\n0.940525 0.203967 0.889294 La\n0.943684 0.702350 0.386994 La\n0.942826 0.703698 0.891028 La\n0.301706 0.565758 0.109946 Sm\n0.802532 0.066050 0.108123 Sm\n0.692030 0.435364 0.891469 Sm\n0.054519 0.794112 0.110492 Sm\n0.108615 0.595859 0.750435 Mn\n0.362296 0.403139 0.751028 Mn\n0.360083 0.904425 0.750490 Mn\n0.860032 0.903864 0.247014 Mn\n0.005494 0.999475 0.001840 Fe\n0.005469 0.998445 0.498835 Fe\n0.005043 0.501630 0.001151 Fe\n0.005588 0.500289 0.500099 Fe\n0.505961 0.999609 0.001089 Fe\n0.504890 0.999723 0.499451 Fe\n0.505796 0.500557 0.000392 Fe\n0.504604 0.499751 0.499383 Fe\n0.255554 0.250640 0.001604 Fe\n0.255572 0.249083 0.499390 Fe\n0.255137 0.749568 0.000112 Fe\n0.255538 0.749729 0.499283 Fe\n0.754962 0.250846 0.000573 Fe\n0.754864 0.249818 0.499886 Fe\n0.757421 0.751111 0.001939 Fe\n0.754410 0.749964 0.499481 Fe\n0.108495 0.100001 0.247853 Fe\n0.112181 0.103825 0.750873 Fe\n0.113570 0.602702 0.247964 Fe\n0.613427 0.101255 0.249070 Fe\n0.612986 0.104704 0.750548 Fe\n0.608300 0.601022 0.248181 Fe\n0.614169 0.602372 0.752165 Fe\n0.360858 0.398120 0.248074 Fe\n0.359469 0.895646 0.248233 Fe\n0.861744 0.396935 0.249199 Fe\n0.859717 0.398128 0.751535 Fe\n0.862269 0.898019 0.751028 Fe\n0.115777 0.116969 0.477944 O\n0.114251 0.118464 0.978658 O\n0.115505 0.616881 0.476486 O\n0.116633 0.619948 0.981217 O\n0.616135 0.117069 0.478143 O\n0.616427 0.119203 0.980102 O\n0.615623 0.617054 0.478756 O\n0.616445 0.616101 0.975915 O\n0.139555 0.387452 0.024498 O\n0.136214 0.381566 0.520912 O\n0.136566 0.881508 0.025819 O\n0.137786 0.882499 0.521838 O\n0.635586 0.382867 0.021020 O\n0.636874 0.382518 0.521480 O\n0.642526 0.887648 0.026358 O\n0.637716 0.883255 0.521057 O\n0.364942 0.109400 0.476390 O\n0.365461 0.109093 0.978669 O\n0.365448 0.609951 0.476666 O\n0.365660 0.609455 0.980172 O\n0.866893 0.111821 0.479078 O\n0.864524 0.109739 0.981042 O\n0.866040 0.611142 0.478659 O\n0.862765 0.607368 0.974328 O\n0.385796 0.392074 0.025076 O\n0.386647 0.387501 0.520144 O\n0.388120 0.888117 0.023287 O\n0.387717 0.887821 0.520967 O\n0.883924 0.388639 0.019389 O\n0.886964 0.388441 0.521301 O\n0.891536 0.891629 0.028440 O\n0.886488 0.888865 0.520571 O\n0.092678 0.117081 0.139650 O\n0.091453 0.113757 0.639868 O\n0.100264 0.616543 0.139175 O\n0.094552 0.616870 0.639519 O\n0.601600 0.114893 0.140472 O\n0.592453 0.114662 0.639324 O\n0.593550 0.616412 0.139553 O\n0.592236 0.613266 0.641056 O\n0.451339 0.385507 0.358814 O\n0.464633 0.384490 0.861278 O\n0.450758 0.885101 0.359405 O\n0.456323 0.883973 0.861680 O\n0.950870 0.385672 0.359931 O\n0.953749 0.385228 0.861080 O\n0.955342 0.883170 0.358785 O\n0.952932 0.885943 0.861421 O\n0.343258 0.271576 0.140148 O\n0.345869 0.272832 0.639026 O\n0.342336 0.771005 0.139801 O\n0.346013 0.773744 0.639205 O\n0.841182 0.273658 0.139133 O\n0.840517 0.276548 0.640817 O\n0.856950 0.769750 0.139621 O\n0.840491 0.775807 0.640062 O\n0.198252 0.221792 0.358439 O\n0.203603 0.225600 0.861236 O\n0.202713 0.724749 0.359070 O\n0.205709 0.727018 0.861386 O\n0.702020 0.224221 0.359668 O\n0.702048 0.227482 0.860961 O\n0.699901 0.723365 0.359522 O\n0.704277 0.728014 0.861563 O\n0.420104 0.067595 0.250170 O\n0.419731 0.073398 0.750625 O\n0.412493 0.569632 0.244291 O\n0.418419 0.572447 0.749929 O\n0.912091 0.073712 0.244529 O\n0.918667 0.070555 0.750887 O\n0.920917 0.567848 0.248997 O\n0.916138 0.570984 0.750499 O\n0.168344 0.430360 0.249548 O\n0.169002 0.425967 0.751005 O\n0.162922 0.925349 0.244157 O\n0.167664 0.929689 0.750280 O\n0.668409 0.431172 0.250069 O\n0.667876 0.430501 0.756232 O\n0.668248 0.927472 0.249728 O\n0.668500 0.932098 0.750139 O\n",
"nsites": 144,
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"elements": [
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"Sm",
"Mn",
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"O"
],
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"density": 6.057719598938234,
"density_atomic": 0.06954029604010611,
"volume": 2070.741831713667,
"volume_molar": 8.659929714027733,
"formula_full": "La28 Sm4 Mn4 Fe28 O80",
"formula_reduced": "La7SmMnFe7O20",
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"energy": -1221.31676225,
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"is_stable": null,
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"energy_uncorrected": -553.52364549,
"band_gap": 0.8365,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007274,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.810000Z",
"spacegroup": 1
},
{
"id": "mp-1199703",
"created_at": "2022-09-04T14:40:22.956517Z",
"structure_string": "Co4 H72 N26 Cl10 O6\n1.0\n7.548599 10.637694 0.000000\n-7.548599 10.637694 0.000000\n0.000000 0.255492 7.092292\nCo H N Cl O\n4 72 26 10 6\ndirect\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.942636 0.645172 0.231355 H\n0.645172 0.942636 0.231355 H\n0.057364 0.354828 0.768645 H\n0.354828 0.057364 0.768645 H\n0.961300 0.524267 0.147286 H\n0.524267 0.961300 0.147286 H\n0.038700 0.475733 0.852714 H\n0.475733 0.038700 0.852714 H\n0.848834 0.588081 0.257781 H\n0.588081 0.848834 0.257781 H\n0.151166 0.411919 0.742219 H\n0.411919 0.151166 0.742219 H\n0.969385 0.315651 0.549863 H\n0.315651 0.969385 0.549863 H\n0.030615 0.684349 0.450137 H\n0.684349 0.030615 0.450137 H\n0.860372 0.400128 0.451903 H\n0.400128 0.860372 0.451903 H\n0.139628 0.599872 0.548097 H\n0.599872 0.139628 0.548097 H\n0.970147 0.344251 0.325412 H\n0.344251 0.970147 0.325412 H\n0.029853 0.655749 0.674588 H\n0.655749 0.029853 0.674588 H\n0.195027 0.379108 0.440634 H\n0.379108 0.195027 0.440634 H\n0.804973 0.620892 0.559366 H\n0.620892 0.804973 0.559366 H\n0.120392 0.371882 0.260418 H\n0.371882 0.120392 0.260418 H\n0.879608 0.628118 0.739582 H\n0.628118 0.879608 0.739582 H\n0.159798 0.478783 0.277520 H\n0.478783 0.159798 0.277520 H\n0.840202 0.521217 0.722480 H\n0.521217 0.840202 0.722480 H\n0.976589 0.202440 0.978578 H\n0.202440 0.976589 0.978578 H\n0.023411 0.797560 0.021422 H\n0.797560 0.023411 0.021422 H\n0.013141 0.148545 0.772638 H\n0.148545 0.013141 0.772638 H\n0.986859 0.851455 0.227362 H\n0.851455 0.986859 0.227362 H\n0.885689 0.178945 0.842083 H\n0.178945 0.885689 0.842083 H\n0.114311 0.821055 0.157917 H\n0.821055 0.114311 0.157917 H\n0.979454 0.871332 0.752519 H\n0.871332 0.979454 0.752519 H\n0.020546 0.128668 0.247481 H\n0.128668 0.020546 0.247481 H\n0.984169 0.984169 0.650764 H\n0.015831 0.015831 0.349236 H\n0.445071 0.332860 0.060932 H\n0.332860 0.445071 0.060932 H\n0.554929 0.667140 0.939067 H\n0.667140 0.554929 0.939067 H\n0.393694 0.393694 0.862309 H\n0.606306 0.606306 0.137691 H\n0.427900 0.656238 0.756728 H\n0.656238 0.427900 0.756728 H\n0.572100 0.343762 0.243272 H\n0.343762 0.572100 0.243272 H\n0.403421 0.545691 0.687786 H\n0.545691 0.403421 0.687786 H\n0.596579 0.454309 0.312214 H\n0.454309 0.596579 0.312214 H\n0.325585 0.622024 0.851571 H\n0.622024 0.325585 0.851571 H\n0.674415 0.377976 0.148429 H\n0.377976 0.674415 0.148429 H\n0.931447 0.571825 0.261390 N\n0.571825 0.931447 0.261390 N\n0.068553 0.428175 0.738610 N\n0.428175 0.068553 0.738610 N\n0.943659 0.378759 0.453159 N\n0.378759 0.943659 0.453159 N\n0.056341 0.621241 0.546841 N\n0.621241 0.056341 0.546841 N\n0.132772 0.424174 0.356436 N\n0.424174 0.132772 0.356436 N\n0.867228 0.575826 0.643564 N\n0.575826 0.867228 0.643564 N\n0.964072 0.147581 0.889422 N\n0.147581 0.964072 0.889422 N\n0.035928 0.852419 0.110578 N\n0.852419 0.035928 0.110578 N\n0.953962 0.953962 0.765905 N\n0.046038 0.046038 0.234095 N\n0.408110 0.408110 0.999733 N\n0.591890 0.591890 0.000267 N\n0.404909 0.591553 0.802601 N\n0.591553 0.404909 0.802601 N\n0.595091 0.408447 0.197399 N\n0.408447 0.595091 0.197399 N\n0.207961 0.207961 0.071466 N\n0.792039 0.792039 0.928534 N\n0.160547 0.160547 0.596880 Cl\n0.839453 0.839453 0.403120 Cl\n0.835313 0.412120 0.973644 Cl\n0.412120 0.835313 0.973644 Cl\n0.164687 0.587880 0.026356 Cl\n0.587880 0.164687 0.026356 Cl\n0.820430 0.179570 0.500000 Cl\n0.179570 0.820430 0.500000 Cl\n0.611757 0.611757 0.468703 Cl\n0.388243 0.388243 0.531297 Cl\n0.105373 0.252082 0.095777 O\n0.252082 0.105373 0.095777 O\n0.894627 0.747918 0.904223 O\n0.747918 0.894627 0.904223 O\n0.265632 0.265632 0.026276 O\n0.734368 0.734368 0.973724 O\n",
"nsites": 118,
"nelements": 5,
"elements": [
"Co",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Co-H-N-O",
"density": 1.6371948070420481,
"density_atomic": 0.10359804387602173,
"volume": 1139.0176453641677,
"volume_molar": 5.812986939412525,
"formula_full": "Co4 H72 N26 Cl10 O6",
"formula_reduced": "Co2H36N13Cl5O3",
"formula_anonymous": "A2B3C5D13E36",
"energy": -596.5642269699999,
"energy_per_atom": -5.055629042118643,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -585.89022697,
"band_gap": 2.5031,
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"is_magnetic": false,
"total_magnetization": 0.000402,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.113000Z",
"spacegroup": 12
}
]
}