# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f50095ea-db8d-4a1e-8774-aa654ebf48b6/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 BaNa2Nd2Si4CO15 / Pnma (62) / materials id 559586](https://mdr.nims.go.jp/datasets/c3ad69f9-f482-49bc-a7ba-fbfc6f1d275b)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 4Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 8Na 22.99000000 7.00000000 PAW_PBE Na_pv 19Sep2006 8Nd 144.24000000 11.00000000 PAW_PBE Nd_3 06Sep2000 16Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001 4C 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 Ba Na Nd Si C O 1.0 14.0411621499999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 13.4751698900000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.9753488099999998 Ba Na Nd Si C O 4 8 8 16 4 60Direct 0.1407440700000000 0.2500000000000000 0.4092274200000000 0.3592559300000000 0.7500000000000000 0.9092274200000000 0.6407440700000000 0.2500000000000000 0.0907725800000000 0.8592559300000000 0.7500000000000000 0.5907725800000000 0.4705710000000000 0.9626995699999999 0.7659895500000000 0.5294289999999999 0.0373004300000000 0.2340104500000000 0.0294290000000000 0.4626995700000000 0.2659895500000000 0.4705710000000000 0.5373004300000002 0.7659895500000000 0.9705710000000000 0.5373004300000002 0.7340104500000000 0.5294289999999999 0.4626995700000000 0.2340104500000000 0.0294290000000000 0.0373004300000000 0.2659895500000000 0.9705710000000000 0.9626995699999999 0.7340104500000000 0.7128398600000000 0.9427485500000000 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0.4000658900000000 0.4494063200000000vasp-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 1 3 0.000 0.000 0.000