# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a82a9e96-4eba-4c01-8b08-bf1fc7980ba0/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 CsGaS3 / P2_1/c (14) / materials id 562726](https://mdr.nims.go.jp/datasets/427e6571-5a98-4df5-b414-e2c25cd2f6dd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 367.498300     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 = 367.498300     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 Cs Ga S   1.0     7.5404019000000000    0.0000000000000000   -0.0542182900000000     0.0000000000000000   12.3522576799999992    0.0000000000000000    -1.9711107500000000    0.0000000000000000    6.1015028200000003 Cs Ga S   4   4  12Direct   0.2520455600000000  0.9158136400000000  0.2809127200000000   0.2520455600000000  0.5841863600000000  0.7809127200000000   0.7479544400000000  0.4158136400000000  0.2190872800000000   0.7479544400000000  0.0841863600000000  0.7190872800000000   0.8075157500000000  0.7720814700000000  0.3508768700000000   0.1924842500000000  0.2720814700000000  0.1491231300000000   0.8075157500000000  0.7279185300000000  0.8508768700000000   0.1924842500000000  0.2279185300000000  0.6491231300000000   0.0181707700000000  0.3269153600000000  0.8118601800000000   0.0181707700000000  0.1730846400000000  0.3118601800000000   0.5510920400000000  0.6726667300000000  0.3565180200000000   0.6882526500000000  0.5814339100000000  0.6345103000000001   0.3117473500000000  0.4185660900000000  0.3654897000000000   0.6882526500000000  0.9185660900000000  0.1345103000000000   0.5510920400000000  0.8273332700000000  0.8565180200000000   0.4489079600000000  0.1726667300000000  0.1434819800000000   0.9818292300000000  0.8269153600000000  0.6881398200000000   0.9818292300000000  0.6730846400000000  0.1881398200000000   0.4489079600000000  0.3273332700000000  0.6434819800000000   0.3117473500000000  0.0814339100000000  0.8654897000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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     2     3 0.000 0.000 0.000