# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/789287aa-4b9c-4c02-88cb-e64e34ec4698/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 Na3H5(CO4)2 / C2/c (15) / materials id 23852](https://mdr.nims.go.jp/datasets/5cb64b80-553c-44b4-8940-84aa31b3fa0d) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 3 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 40H 1.00000000 1.00000000 PAW_PBE H 15Jun2001 16C 12.01100000 4.00000000 PAW_PBE C 08Apr2002 64O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 24Na 22.99000000 7.00000000 PAW_PBE Na_pv 19Sep2006 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 H C O Na 1.0 19.8895227599999984 0.0000000000000000 -0.1418613100000000 0.0000000000000000 3.5095546500000001 0.0000000000000000 -3.0146729799999998 0.0000000000000000 9.9305373299999999 H C O Na 20 8 32 12Direct 0.2629212700000000 0.2604520100000000 0.3651155500000000 0.2370787300000000 0.7604520100000001 0.1348844500000000 0.2370787300000000 0.2395479900000000 0.6348844499999999 0.2629212700000000 0.7395479899999999 0.8651155500000001 0.3079587000000000 0.9162645100000000 0.2419801200000000 0.1920413000000000 0.4162645100000000 0.2580198800000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.3079587000000000 0.0837354900000000 0.7419801200000000 0.1920413000000000 0.5837354900000000 0.7580198800000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.7629212700000000 0.7604520100000001 0.3651155500000000 0.7370787300000000 0.2604520100000000 0.1348844500000000 0.7370787300000000 0.7395479899999999 0.6348844499999999 0.7629212700000000 0.2395479900000000 0.8651155500000001 0.8079587000000000 0.4162645100000000 0.2419801200000000 0.6920413000000001 0.9162645100000000 0.2580198800000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.8079587000000000 0.5837354900000000 0.7419801200000000 0.6920413000000001 0.0837354900000000 0.7580198800000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.4060575800000000 0.2299305600000000 0.3937753800000000 0.4060575800000000 0.7700694400000000 0.8937753800000000 0.0939424200000000 0.2700694400000000 0.6062246200000000 0.0939424200000000 0.7299305600000000 0.1062246200000000 0.9060575800000000 0.7299305600000000 0.3937753800000000 0.9060575800000000 0.2700694400000000 0.8937753800000000 0.5939424200000001 0.7700694400000000 0.6062246200000000 0.5939424200000001 0.2299305600000000 0.1062246200000000 0.0730051300000000 0.2505480800000000 0.7106443000000000 0.0547328000000000 0.1308925300000000 0.4895559000000000 0.0547328000000000 0.8691074700000000 0.9895559000000000 0.4452672000000000 0.3691074700000000 0.5104441000000000 0.4269948700000000 0.7505480800000000 0.7893557000000000 0.3466439300000000 0.9208038900000000 0.8932322500000001 0.0730051300000000 0.7494519200000000 0.2106443000000000 0.4269948700000000 0.2494519200000000 0.2893557000000000 0.2859694600000000 0.1557446200000000 0.6439169200000000 0.2140305400000000 0.6557446200000000 0.8560830800000000 0.2140305400000000 0.3442553800000000 0.3560830800000000 0.2859694600000000 0.8442553800000000 0.1439169200000000 0.1533560700000000 0.5791961100000000 0.1067677500000000 0.1533560700000000 0.4208038900000000 0.6067677499999999 0.4452672000000000 0.6308925300000000 0.0104441000000000 0.3466439300000000 0.0791961100000000 0.3932322500000000 0.5730051300000000 0.7505480800000000 0.7106443000000000 0.5547328000000000 0.6308925300000000 0.4895559000000000 0.5547328000000000 0.3691074700000000 0.9895559000000000 0.9452672000000000 0.8691074700000000 0.5104441000000000 0.9269948700000000 0.2505480800000000 0.7893557000000000 0.8466439299999999 0.4208038900000000 0.8932322500000001 0.5730051300000000 0.2494519200000000 0.2106443000000000 0.9269948700000000 0.7494519200000000 0.2893557000000000 0.7859694600000000 0.6557446200000000 0.6439169200000000 0.7140305400000000 0.1557446200000000 0.8560830800000000 0.7140305400000000 0.8442553800000000 0.3560830800000000 0.7859694600000000 0.3442553800000000 0.1439169200000000 0.6533560700000001 0.0791961100000000 0.1067677500000000 0.6533560700000001 0.9208038900000000 0.6067677499999999 0.9452672000000000 0.1308925300000000 0.0104441000000000 0.8466439299999999 0.5791961100000000 0.3932322500000000 0.3447885800000000 0.3437640400000000 0.0712748700000000 0.1552114200000000 0.8437640399999999 0.4287251300000000 0.1552114200000000 0.1562359600000000 0.9287251300000000 0.3447885800000000 0.6562359600000001 0.5712748700000000 0.5000000000000000 0.7542851400000000 0.2500000000000000 0.5000000000000000 0.2457148600000000 0.7500000000000000 0.8447885800000000 0.8437640399999999 0.0712748700000000 0.6552114200000000 0.3437640400000000 0.4287251300000000 0.6552114200000000 0.6562359600000001 0.9287251300000000 0.8447885800000000 0.1562359600000000 0.5712748700000000 0.0000000000000000 0.2542851400000000 0.2500000000000000 0.0000000000000000 0.7457148600000000 0.7500000000000000vasp-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 1 6 2 0.000 0.000 0.000