# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/825cc5c2-3ba3-4fda-a001-ee844278a695/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Na3YH12(CO5)3 / P6_3 (173) / materials id 601241](https://mdr.nims.go.jp/datasets/3b7bccd0-ae94-4ded-b604-c28076d295c9) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 12Na 22.99000000 7.00000000 PAW_PBE Na_pv 19Sep2006 4Y 88.90600000 11.00000000 PAW_PBE Y_sv 25May2007 48H 1.00000000 1.00000000 PAW_PBE H 15Jun2001 12C 12.01100000 4.00000000 PAW_PBE C 08Apr2002 60O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 520.000000 EDIFF = 1.000000e-08 EDIFFG = -1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4vasp-settings/POSCAR-unitcell Na Y H C O 1.0 11.3165104900000006 0.0000000000000000 0.0000000000000000 -5.6582552399999999 9.8003855600000005 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.7876375600000003 Na Y H C O 6 2 24 6 30Direct 0.6321057299999999 0.9916330100000000 0.8223436800000000 0.0083669900000000 0.6404727200000000 0.8223436800000000 0.3595272800000000 0.3678942700000000 0.8223436800000000 0.3678942700000000 0.0083669900000000 0.3223436800000000 0.6404727200000000 0.6321057299999999 0.3223436800000000 0.9916330100000000 0.3595272800000000 0.3223436800000000 0.3333333300000000 0.6666666700000000 0.0855840000000000 0.6666666700000000 0.3333333300000000 0.5855840000000000 0.1200295100000000 0.4162225600000000 0.8551197300000000 0.1261237400000000 0.1334830700000000 0.0681037500000000 0.0974416800000000 0.8659313100000000 0.4566570000000000 0.2961930500000000 0.8799704900000000 0.8551197300000000 0.7038069499999999 0.1200295100000000 0.3551197300000000 0.5837774400000000 0.7038069499999999 0.8551197300000000 0.4162225600000000 0.2961930500000000 0.3551197300000000 0.2257120400000000 0.4946470300000000 0.6436410500000000 0.2689349700000000 0.7742879600000000 0.6436410500000000 0.1334830700000000 0.0073593300000000 0.5681037500000000 0.9025583200000000 0.1340686900000000 0.9566570000000000 0.8799704900000000 0.5837774400000000 0.3551197300000000 0.8665169300000000 0.9926406700000000 0.0681037500000000 0.7742879600000000 0.5053529700000000 0.1436410500000000 0.9926406700000000 0.1261237400000000 0.5681037500000000 0.0073593300000000 0.8738762600000000 0.0681037500000000 0.7684896300000000 0.9025583200000000 0.4566570000000000 0.5053529700000000 0.7310650300000000 0.6436410500000000 0.4946470300000000 0.2689349700000000 0.1436410500000000 0.2315103700000000 0.0974416800000000 0.9566570000000000 0.8738762600000000 0.8665169300000000 0.5681037500000000 0.7310650300000000 0.2257120400000000 0.1436410500000000 0.1340686900000000 0.2315103700000000 0.4566570000000000 0.8659313100000000 0.7684896300000000 0.9566570000000000 0.1184982100000000 0.6789353600000000 0.3174518500000000 0.5604371500000001 0.8815017900000000 0.3174518500000000 0.8815017900000000 0.3210646400000000 0.8174518500000000 0.3210646400000000 0.4395628500000000 0.3174518500000000 0.6789353600000000 0.5604371500000001 0.8174518500000000 0.4395628500000000 0.1184982100000000 0.8174518500000000 0.6658471100000001 0.9723754600000000 0.4270125200000000 0.2692729800000000 0.7808614500000000 0.8179723000000000 0.9116322700000000 0.4109929300000000 0.6576928900000000 0.4993606500000000 0.0883677300000000 0.6576928900000000 0.5115884700000000 0.7307270200000000 0.8179723000000000 0.5098968400000000 0.7519406399999999 0.3651599200000000 0.5890070700000001 0.5006393499999999 0.6576928900000000 0.4884115300000000 0.2692729800000000 0.3179723000000000 0.9670298600000000 0.8170200200000000 0.9310839399999999 0.9723754600000000 0.3065283600000000 0.9270125200000000 0.7579562000000000 0.5098968400000000 0.8651599200000000 0.7307270200000000 0.2191385500000000 0.3179723000000000 0.6934716400000001 0.6658471100000001 0.9270125200000000 0.0276245400000000 0.6934716400000001 0.4270125200000000 0.2480593600000000 0.7579562000000000 0.3651599200000000 0.4109929300000000 0.4993606500000000 0.1576928900000000 0.8499901599999999 0.0329701400000000 0.9310839399999999 0.8170200200000000 0.8499901599999999 0.4310839400000000 0.2420438000000000 0.4901031600000000 0.3651599200000000 0.7519406399999999 0.2420438000000000 0.8651599200000000 0.3065283600000000 0.3341528900000000 0.4270125200000000 0.2191385500000000 0.4884115300000000 0.8179723000000000 0.4901031600000000 0.2480593600000000 0.8651599200000000 0.5006393499999999 0.9116322700000000 0.1576928900000000 0.0883677300000000 0.5890070700000001 0.1576928900000000 0.7808614500000000 0.5115884700000000 0.3179723000000000 0.1500098400000000 0.9670298600000000 0.4310839400000000 0.0329701400000000 0.1829799800000000 0.4310839400000000 0.1829799800000000 0.1500098400000000 0.9310839399999999 0.3341528900000000 0.0276245400000000 0.9270125200000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 520.000000 EDIFF = 1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma 2 2 3 0.000 0.000 0.000