# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/563b2a15-5f4d-4af9-83a4-ebff3557b33a/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 Ca4Si2H2CO11 / P2_1/c (14) / materials id 604909](https://mdr.nims.go.jp/datasets/1e1438f8-dc87-424e-b5ed-6dd3a92beebf) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32Ca 40.07800000 8.00000000 PAW_PBE Ca_pv 06Sep2000 16Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001 16H 1.00000000 1.00000000 PAW_PBE H 15Jun2001 8C 12.01100000 4.00000000 PAW_PBE C 08Apr2002 88O 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 Ca Si H C O 1.0 7.5256994500000003 0.0000000000000000 -0.0059934000000000 0.0000000000000000 23.3136058599999991 0.0000000000000000 -3.7645421899999998 0.0000000000000000 10.8811588199999996 Ca Si H C O 32 16 16 8 88Direct 0.5949058000000000 0.3074996200000000 0.9374300100000000 0.9024233100000000 0.8075903900000000 0.5564172100000000 0.0611161800000000 0.4564906500000000 0.3764030800000000 0.5949058000000000 0.1925003800000000 0.4374300100000000 0.4350948500000000 0.5430906300000000 0.6259748000000001 0.8120472700000000 0.0455582300000000 0.3751781800000000 0.2214760400000000 0.8095967400000000 0.1898723800000000 0.6887761400000000 0.5449108200000000 0.1268016400000000 0.7785239600000000 0.1904032600000000 0.8101276200000000 0.9388838200000000 0.5435093500000000 0.6235969200000000 0.3112238600000000 0.4550891800000000 0.8731983600000000 0.7242467800000000 0.8097932900000000 0.1962006200000000 0.4350948500000000 0.9569093700000000 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0.8637189000000001 0.3786010200000000 0.6307562400000000 0.8517180300000000 0.8797871000000000 0.6854393599999999 0.3637189000000000 0.1213989800000000 0.4459345000000000 0.6412402400000000 0.6308183700000001 0.3745179700000000 0.0478733900000000 0.0027590800000000 0.1855202500000000 0.3666894400000000 0.1215887600000000 0.6338431300000000 0.4487395300000000 0.0218346100000000 0.0250860800000000 0.7436818400000000 0.2416235300000000 0.6854393599999999 0.1362811000000000 0.6213989799999999vasp-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 3 1 2 0.000 0.000 0.000