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Cu\n0.364592 0.956063 0.543934 Cu\n0.364592 0.543934 0.956063 Cu\n0.135409 0.543936 0.543936 Cu\n0.640424 0.640366 0.859634 Sn\n0.640424 0.859634 0.640366 Sn\n0.859577 0.640366 0.640366 Sn\n0.859577 0.859634 0.859634 Sn\n0.359486 0.359596 0.140404 Sn\n0.359486 0.140404 0.359596 Sn\n0.140515 0.359596 0.359596 Sn\n0.140515 0.140404 0.140404 Sn\n0.499906 0.499981 0.000019 Sn\n0.499906 0.000019 0.499981 Sn\n0.000095 0.499981 0.499981 Sn\n0.000095 0.000019 0.000019 Sn\n0.536488 0.740788 0.963418 Sn\n0.536488 0.759212 0.536582 Sn\n0.963512 0.740789 0.536583 Sn\n0.963512 0.759211 0.963418 Sn\n0.536488 0.536582 0.759212 Sn\n0.536488 0.963418 0.740788 Sn\n0.963512 0.536583 0.740789 Sn\n0.963512 0.963418 0.759211 Sn\n0.759546 0.536535 0.536535 Sn\n0.740453 0.536534 0.963464 Sn\n0.740453 0.963464 0.536534 Sn\n0.759549 0.963466 0.963466 Sn\n0.463241 0.258932 0.036652 Sn\n0.463242 0.241067 0.463346 Sn\n0.036759 0.258933 0.463346 Sn\n0.036759 0.241067 0.036654 Sn\n0.463242 0.463346 0.241067 Sn\n0.463241 0.036652 0.258932 Sn\n0.036759 0.463346 0.258933 Sn\n0.036759 0.036654 0.241067 Sn\n0.241097 0.463229 0.463229 Sn\n0.258903 0.463229 0.036772 Sn\n0.258903 0.036772 0.463229 Sn\n0.241094 0.036768 0.036768 Sn\n0.572688 0.129037 0.697993 Sn\n0.572689 0.370963 0.802007 Sn\n0.927312 0.129037 0.802008 Sn\n0.927312 0.370963 0.697993 Sn\n0.572689 0.802007 0.370963 Sn\n0.572688 0.697993 0.129037 Sn\n0.927312 0.802008 0.129037 Sn\n0.927312 0.697993 0.370963 Sn\n0.697762 0.572786 0.129081 Sn\n0.802238 0.572786 0.370919 Sn\n0.802238 0.927214 0.129081 Sn\n0.697763 0.927214 0.370919 Sn\n0.370918 0.572867 0.802009 Sn\n0.129082 0.572868 0.697991 Sn\n0.129083 0.927133 0.802009 Sn\n0.370918 0.927133 0.697991 Sn\n0.129082 0.697991 0.572868 Sn\n0.370918 0.802009 0.572867 Sn\n0.129083 0.802009 0.927133 Sn\n0.370918 0.697991 0.927133 Sn\n0.802238 0.370919 0.572786 Sn\n0.697762 0.129081 0.572786 Sn\n0.802238 0.129081 0.927214 Sn\n0.697763 0.370919 0.927214 Sn\n0.427142 0.871051 0.302300 Sn\n0.427142 0.628950 0.197700 Sn\n0.072859 0.871051 0.197700 Sn\n0.072859 0.628950 0.302300 Sn\n0.427142 0.197700 0.628950 Sn\n0.427142 0.302300 0.871051 Sn\n0.072859 0.197700 0.871051 Sn\n0.072859 0.302300 0.628950 Sn\n0.301990 0.427233 0.871047 Sn\n0.198010 0.427233 0.628953 Sn\n0.198011 0.072767 0.871047 Sn\n0.301990 0.072767 0.628953 Sn\n0.628870 0.427249 0.197742 Sn\n0.871130 0.427248 0.302258 Sn\n0.871130 0.072752 0.197742 Sn\n0.628870 0.072752 0.302259 Sn\n0.871130 0.302258 0.427248 Sn\n0.628870 0.197742 0.427249 Sn\n0.871130 0.197742 0.072752 Sn\n0.628870 0.302259 0.072752 Sn\n0.198010 0.628953 0.427233 Sn\n0.301990 0.871047 0.427233 Sn\n0.198011 0.871047 0.072767 Sn\n0.301990 0.628953 0.072767 Sn\n",
"nsites": 180,
"nelements": 3,
"elements": [
"K",
"Cu",
"Sn"
],
"chemical_system": "Cu-K-Sn",
"density": 4.390583838110194,
"density_atomic": 0.031944875596535506,
"volume": 5634.706557427365,
"volume_molar": 18.851664461179226,
"formula_full": "K48 Cu48 Sn84",
"formula_reduced": "K4Cu4Sn7",
"formula_anonymous": "A4B4C7",
"energy": -623.42379095,
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"updated_at": "2021-11-28T01:38:45.985000Z",
"spacegroup": 111
},
{
"id": "mp-680136",
"created_at": "2022-09-04T14:39:26.965172Z",
"structure_string": "Cd26 In52 Se108\n1.0\n17.512644 0.000000 0.000000\n0.000000 17.519995 0.000000\n0.000000 0.000000 18.372310\nCd In Se\n26 52 108\ndirect\n0.833858 0.333456 0.166288 Cd\n0.001384 0.834074 0.835492 Cd\n0.666142 0.833456 0.833712 Cd\n0.500086 0.333406 0.498805 Cd\n0.666698 0.167346 0.834165 Cd\n0.334557 0.501369 0.834776 Cd\n0.333858 0.166544 0.833712 Cd\n0.498616 0.334074 0.164508 Cd\n0.665443 0.498631 0.834776 Cd\n0.000086 0.166594 0.501195 Cd\n0.998616 0.165926 0.835492 Cd\n0.333302 0.832654 0.834165 Cd\n0.165443 0.001369 0.165224 Cd\n0.166142 0.666544 0.166288 Cd\n0.500000 0.000000 0.165828 Cd\n0.500000 0.000000 0.498898 Cd\n0.834557 0.998631 0.165224 Cd\n0.833302 0.667346 0.165835 Cd\n0.000000 0.500000 0.501102 Cd\n0.500000 0.500000 0.000141 Cd\n0.999914 0.833406 0.501195 Cd\n0.166698 0.332654 0.165835 Cd\n0.499914 0.666594 0.498805 Cd\n0.000000 0.000000 0.999859 Cd\n0.501384 0.665926 0.164508 Cd\n0.000000 0.500000 0.834172 Cd\n0.830442 0.834251 0.666041 In\n0.165676 0.165846 0.001061 In\n0.499931 0.166969 0.666900 In\n0.165849 0.834478 0.998803 In\n0.668412 0.664430 0.666403 In\n0.166999 0.499895 0.999906 In\n0.000000 0.000000 0.667200 In\n0.331588 0.335570 0.666403 In\n0.499850 0.833054 0.000137 In\n0.830541 0.167187 0.666333 In\n0.669397 0.000319 0.334144 In\n0.330442 0.665749 0.333959 In\n0.331407 0.001536 0.666437 In\n0.665676 0.334154 0.998939 In\n0.500000 0.500000 0.332800 In\n0.669459 0.667187 0.333667 In\n0.834151 0.165522 0.998803 In\n0.500150 0.166946 0.000137 In\n0.000069 0.333387 0.666282 In\n0.668550 0.331349 0.666560 In\n0.834324 0.834154 0.001061 In\n0.000150 0.333054 0.999863 In\n0.169558 0.165749 0.666041 In\n0.333001 0.999895 0.000094 In\n0.500069 0.833031 0.666900 In\n0.999931 0.666613 0.666282 In\n0.334151 0.334478 0.001197 In\n0.169459 0.832813 0.666333 In\n0.500000 0.500000 0.667397 In\n0.499931 0.833387 0.333718 In\n0.331450 0.668651 0.666560 In\n0.000000 0.000000 0.332603 In\n0.831407 0.498464 0.333563 In\n0.500069 0.166613 0.333718 In\n0.831588 0.164430 0.333597 In\n0.669558 0.334251 0.333959 In\n0.830603 0.500319 0.665856 In\n0.330603 0.999681 0.334144 In\n0.665849 0.665522 0.001197 In\n0.168550 0.168651 0.333440 In\n0.168593 0.501536 0.333563 In\n0.831450 0.831349 0.333440 In\n0.000069 0.666969 0.333100 In\n0.668593 0.998464 0.666437 In\n0.833001 0.500105 0.999906 In\n0.330541 0.332813 0.333667 In\n0.168412 0.835570 0.333597 In\n0.666999 0.000105 0.000094 In\n0.334324 0.665846 0.998939 In\n0.169397 0.499681 0.665856 In\n0.999931 0.333031 0.333100 In\n0.999850 0.666946 0.999863 In\n0.092992 0.407406 0.421621 Se\n0.573896 0.259292 0.755711 Se\n0.244945 0.921762 0.422891 Se\n0.074129 0.759226 0.088377 Se\n0.241412 0.592307 0.756221 Se\n0.592992 0.092594 0.578379 Se\n0.574217 0.592474 0.755881 Se\n0.091192 0.076506 0.754808 Se\n0.574022 0.925934 0.755429 Se\n0.907008 0.592594 0.421621 Se\n0.592554 0.241041 0.088717 Se\n0.592889 0.907366 0.422087 Se\n0.240939 0.074342 0.911370 Se\n0.740939 0.425658 0.088630 Se\n0.593227 0.240818 0.421860 Se\n0.425740 0.925629 0.911619 Se\n0.241780 0.925636 0.756850 Se\n0.408671 0.909506 0.245739 Se\n0.074260 0.425629 0.088381 Se\n0.426104 0.740708 0.755711 Se\n0.758685 0.592370 0.911289 Se\n0.758220 0.074364 0.756850 Se\n0.073896 0.240708 0.244289 Se\n0.906811 0.258918 0.421730 Se\n0.744758 0.244679 0.577233 Se\n0.592407 0.907577 0.088469 Se\n0.907173 0.073976 0.578501 Se\n0.258685 0.907630 0.088711 Se\n0.591329 0.090494 0.245739 Se\n0.074697 0.094108 0.089843 Se\n0.241891 0.258711 0.756346 Se\n0.593189 0.758918 0.578270 Se\n0.741780 0.574364 0.243150 Se\n0.907593 0.407577 0.911531 Se\n0.591192 0.423494 0.245192 Se\n0.258220 0.425636 0.243150 Se\n0.258588 0.092307 0.243779 Se\n0.408808 0.576506 0.245192 Se\n0.925303 0.905892 0.089843 Se\n0.926104 0.759292 0.244289 Se\n0.925978 0.425934 0.244571 Se\n0.259061 0.574342 0.088630 Se\n0.925871 0.240774 0.088377 Se\n0.407111 0.092634 0.422087 Se\n0.741891 0.241289 0.243654 Se\n0.408912 0.242452 0.245902 Se\n0.744945 0.578238 0.577109 Se\n0.407173 0.426024 0.421499 Se\n0.741412 0.907693 0.243779 Se\n0.407446 0.758959 0.088717 Se\n0.425783 0.407526 0.755881 Se\n0.407593 0.092423 0.088469 Se\n0.574697 0.405892 0.910157 Se\n0.074022 0.574066 0.244571 Se\n0.591088 0.757548 0.245902 Se\n0.907111 0.407366 0.577913 Se\n0.094214 0.925266 0.909842 Se\n0.908671 0.590494 0.754261 Se\n0.745893 0.913081 0.577069 Se\n0.407008 0.907406 0.578379 Se\n0.093112 0.074112 0.421440 Se\n0.255055 0.421762 0.577109 Se\n0.754107 0.413081 0.422931 Se\n0.425978 0.074066 0.755429 Se\n0.758588 0.407693 0.756221 Se\n0.906888 0.925888 0.421440 Se\n0.093189 0.741082 0.421730 Se\n0.758109 0.741289 0.756346 Se\n0.244758 0.255321 0.422767 Se\n0.905786 0.074734 0.909842 Se\n0.907446 0.741041 0.911283 Se\n0.425871 0.259226 0.911623 Se\n0.925740 0.574371 0.088381 Se\n0.759061 0.925658 0.911370 Se\n0.259056 0.240898 0.088090 Se\n0.908912 0.257548 0.754098 Se\n0.093227 0.259182 0.578140 Se\n0.574260 0.074371 0.911619 Se\n0.255242 0.755321 0.577233 Se\n0.755242 0.744679 0.422767 Se\n0.908808 0.923494 0.754808 Se\n0.406773 0.759182 0.421860 Se\n0.258109 0.758711 0.243654 Se\n0.091329 0.409506 0.754261 Se\n0.740944 0.759102 0.088090 Se\n0.241315 0.407630 0.911289 Se\n0.254107 0.086919 0.577069 Se\n0.925783 0.092474 0.244119 Se\n0.906773 0.740818 0.578140 Se\n0.592827 0.573976 0.421499 Se\n0.405786 0.425266 0.090158 Se\n0.759056 0.259102 0.911910 Se\n0.594214 0.574734 0.090158 Se\n0.593112 0.425888 0.578560 Se\n0.240944 0.740898 0.911910 Se\n0.755055 0.078238 0.422891 Se\n0.092407 0.592423 0.911531 Se\n0.074217 0.907526 0.244119 Se\n0.091088 0.742452 0.754098 Se\n0.406888 0.574112 0.578560 Se\n0.574129 0.740774 0.911623 Se\n0.092827 0.926024 0.578501 Se\n0.092554 0.258959 0.911283 Se\n0.741315 0.092370 0.088711 Se\n0.092889 0.592634 0.577913 Se\n0.245893 0.586919 0.422931 Se\n0.406811 0.241082 0.578270 Se\n0.425303 0.594108 0.910157 Se\n",
"nsites": 186,
"nelements": 3,
"elements": [
"Cd",
"In",
"Se"
],
"chemical_system": "Cd-In-Se",
"density": 5.131806507604155,
"density_atomic": 0.032996166182298975,
"volume": 5637.018524284831,
"volume_molar": 18.251031731167057,
"formula_full": "Cd26 In52 Se108",
"formula_reduced": "Cd13(In13Se27)2",
"formula_anonymous": "A13B26C54",
"energy": -691.27940728,
"energy_per_atom": -3.7165559531182795,
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"energy_uncorrected": -640.30340728,
"band_gap": 0.0005000000000001,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.234000Z",
"spacegroup": 18
},
{
"id": "mp-1200292",
"created_at": "2022-09-04T14:42:41.430632Z",
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{
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}
]
}