# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/72333d8d-ae10-4116-a0a9-0add69593542/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 BaCl2 / Pnma (62) / materials id 23199](https://mdr.nims.go.jp/datasets/875b91cf-4507-4fa4-a214-a1745afc6897)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cl Ba   1.0     7.8052130100000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.7006872000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3913918600000006 Cl Ba   8   4Direct   0.0287519700000000  0.2500000000000000  0.3301926200000000   0.9712480300000000  0.7500000000000000  0.6698073800000000   0.5287519700000001  0.2500000000000000  0.1698073800000000   0.4712480300000000  0.7500000000000000  0.8301926200000000   0.3573757600000000  0.7500000000000000  0.4299352200000000   0.6426242400000000  0.2500000000000000  0.5700647800000000   0.8573757600000000  0.7500000000000000  0.0700647800000000   0.1426242400000000  0.2500000000000000  0.9299352200000000   0.2481301600000000  0.2500000000000000  0.6174452500000001   0.7518698400000000  0.7500000000000000  0.3825547500000000   0.7481301600000000  0.2500000000000000  0.8825547499999999   0.2518698400000000  0.7500000000000000  0.1174452500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     4     2 0.000 0.000 0.000