# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/140dcbf6-8bc5-4257-99c9-a55de37bc1b6/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 In2S3 / Cc (9) / materials id 673633](https://mdr.nims.go.jp/datasets/bf1e6c5b-85da-492c-a727-187075e2ce20)

## 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>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </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 = 336.295700     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 = 336.295700     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 In S   1.0     6.7992058300000000    0.0000000000000000   -0.0429876900000000     0.0000000000000000   11.7242760500000003    0.0000000000000000    -2.2140661100000001    0.0000000000000000    6.3980116799999998 In S   8  12Direct   0.8977562000000000  0.0837064300000000  0.9978081100000000   0.3977562000000000  0.4162935700000000  0.4978081100000000   0.9256744800000000  0.2580057400000000  0.5016724500000000   0.4256744800000000  0.2419942600000000  0.0016724500000000   0.3977562000000000  0.5837064300000000  0.9978081100000000   0.8977562000000000  0.9162935700000000  0.4978081100000000   0.4256744800000000  0.7580057400000000  0.5016724500000000   0.9256744800000000  0.7419942600000000  0.0016724500000000   0.0253639700000000  0.5767523900000000  0.8490138400000000   0.5698150000000000  0.4185858000000000  0.8879078300000000   0.5698150000000000  0.5814142000000000  0.3879078300000000   0.0383222300000000  0.2633665200000000  0.8922755800000000   0.0253639700000000  0.4232476100000000  0.3490138400000000   0.5383222300000000  0.2366334800000000  0.3922755800000000   0.5253639700000000  0.0767523900000000  0.8490138400000000   0.0698150000000000  0.9185858000000000  0.8879078300000000   0.0698150000000000  0.0814142000000000  0.3879078300000000   0.5383222300000000  0.7633665199999999  0.8922755800000000   0.5253639700000000  0.9232476100000000  0.3490138400000000   0.0383222300000000  0.7366334800000001  0.3922755800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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