# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7c0c4b0c-a782-49a4-86b7-0fdb285e87e5/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 Ca2Y2Si4H2CO16 / Pnma (62) / materials id 720719](https://mdr.nims.go.jp/datasets/f72f03a3-8022-4d65-9c93-2286dc30e183)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 2 3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 8Ca 40.07800000 8.00000000 PAW_PBE Ca_pv 06Sep2000 8Y 88.90600000 11.00000000 PAW_PBE Y_sv 25May2007 16Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001 8H 1.00000000 1.00000000 PAW_PBE H 15Jun2001 4C 12.01100000 4.00000000 PAW_PBE C 08Apr2002 64O 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 Y Si H C O 1.0 14.2426162299999994 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.9981283100000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.7260847000000004 Ca Y Si H C O 8 8 16 8 4 64Direct 0.0482744600000000 0.0788635200000000 0.1970045900000000 0.5482744600000000 0.4211364800000000 0.3029954100000000 0.9517255400000000 0.5788635200000001 0.8029954100000000 0.4517255400000000 0.9211364800000000 0.6970045899999999 0.9517255400000000 0.9211364800000000 0.8029954100000000 0.4517255400000000 0.5788635200000001 0.6970045899999999 0.0482744600000000 0.4211364800000000 0.1970045900000000 0.5482744600000000 0.0788635200000000 0.3029954100000000 0.2806173900000000 0.0560599500000000 0.3850039200000000 0.7806173900000000 0.4439400500000000 0.1149960800000000 0.7193826100000000 0.5560599500000001 0.6149960800000001 0.2193826100000000 0.9439400500000000 0.8850039199999999 0.7193826100000000 0.9439400500000000 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0.8607913200000000 0.6092278300000000 0.5231817999999999 0.3607913200000000 0.8907721700000000 0.9768182000000000 0.8607913200000000 0.8907721700000000 0.5231817999999999 0.3607913200000000 0.6092278300000000 0.9768182000000000 0.1392086800000000 0.3907721700000000 0.4768182000000000 0.6392086800000000 0.1092278300000000 0.0231818000000000 0.0772198500000000 0.2500000000000000 0.7463002300000000 0.5772198500000000 0.2500000000000000 0.7536997700000000 0.9227801500000000 0.7500000000000000 0.2536997700000000 0.4227801500000000 0.7500000000000000 0.2463002300000000 0.4161250200000000 0.1632137500000000 0.3811941100000000 0.9161250200000000 0.3367862500000000 0.1188058900000000 0.5838749800000000 0.6632137499999999 0.6188058900000000 0.0838749800000000 0.8367862500000001 0.8811941100000000 0.5838749800000000 0.8367862500000001 0.6188058900000000 0.0838749800000000 0.6632137499999999 0.8811941100000000 0.4161250200000000 0.3367862500000000 0.3811941100000000 0.9161250200000000 0.1632137500000000 0.1188058900000000 0.2822530600000000 0.2500000000000000 0.3781566700000000 0.7822530599999999 0.2500000000000000 0.1218433300000000 0.7177469400000001 0.7500000000000000 0.6218433300000000 0.2177469400000000 0.7500000000000000 0.8781566700000000 0.1165422900000000 0.2500000000000000 0.1329363400000000 0.6165422899999999 0.2500000000000000 0.3670636600000000 0.8834577100000000 0.7500000000000000 0.8670636600000000 0.3834577100000000 0.7500000000000000 0.6329363400000000vasp-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 2 3 0.000 0.000 0.000