# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6c1bc7cf-9075-437a-bd96-427e8c9830bd/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 Ga2S3 / Cc (9) / materials id 32616](https://mdr.nims.go.jp/datasets/ded93f6d-80e7-443f-9690-378d80aa330f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     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>  32</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 Ga S   1.0     6.3392284900000000    0.0000000000000000   -0.0212641400000000     0.0000000000000000   11.1237053100000001    0.0000000000000000    -2.0118611600000000    0.0000000000000000    5.9878483600000001 Ga S   8  12Direct   0.9360416499999999  0.0842549300000000  0.0030442900000000   0.4045812400000000  0.2466699200000000  0.9994853400000000   0.4360416500000000  0.4157450700000000  0.5030442899999998   0.9045812400000000  0.2533300800000000  0.4994853400000000   0.4360416500000000  0.5842549300000000  0.0030442900000000   0.9045812400000000  0.7466699200000000  0.9994853400000000   0.9360416499999999  0.9157450700000000  0.5030442899999998   0.4045812400000000  0.7533300800000000  0.4994853400000000   0.3023223700000000  0.0839770000000000  0.1415463800000000   0.2743267100000000  0.4206496500000000  0.1177874400000000   0.2743267100000000  0.5793503500000000  0.6177874400000001   0.7910635699999999  0.2560746200000000  0.1131365500000000   0.8023223700000000  0.4160230000000000  0.6415463800000001   0.2910635700000000  0.2439253800000000  0.6131365500000000   0.8023223700000000  0.5839770000000000  0.1415463800000000   0.7743267100000000  0.9206496500000000  0.1177874400000000   0.7743267100000000  0.0793503500000000  0.6177874400000001   0.2910635700000000  0.7560746200000000  0.1131365500000000   0.3023223700000000  0.9160230000000000  0.6415463800000001   0.7910635699999999  0.7439253800000001  0.6131365500000000vasp-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