# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0f4d04f7-c926-48ea-8585-72dbea8e7894/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 Rh2S3 / R-3c (167) / materials id 974381](https://mdr.nims.go.jp/datasets/81d65d2a-1e6f-4c47-9ae6-62148c20578d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Rh</c><c>    102.90600000</c><c>     15.00000000</c><c>  PAW_PBE Rh_pv 25Jan2005               </c></rc>    <rc><c>  72</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 Rh S   1.0     5.9283479100000003   -0.0000000000000000   -0.0000000000000000    -2.9641739500000002    5.1340998899999999   -0.0000000000000000     0.0000000000000000    0.0000000000000000   15.5687946700000008 Rh S  12  18Direct   0.6666666700000000  0.3333333300000000  0.6841142400000000   0.3333333300000000  0.6666666700000000  0.8158857600000000   0.0000000000000000  0.0000000000000000  0.8507809100000000   0.6666666700000000  0.3333333300000000  0.9825524300000000   0.3333333300000000  0.6666666700000000  0.0174475700000000   0.0000000000000000  0.0000000000000000  0.1492190900000000   0.6666666700000000  0.3333333300000000  0.1841142400000000   0.3333333300000000  0.6666666700000000  0.3158857600000000   0.0000000000000000  0.0000000000000000  0.3507809100000000   0.6666666700000000  0.3333333300000000  0.4825524300000000   0.3333333300000000  0.6666666700000000  0.5174475700000001   0.0000000000000000  0.0000000000000000  0.6492190900000000   0.7005759800000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.7005759800000000  0.7500000000000000   0.2994240200000000  0.2994240200000000  0.7500000000000000   0.0339093100000000  0.3672426400000000  0.9166666700000000   0.3333333300000000  0.9660906900000000  0.9166666700000000   0.6327573600000000  0.6666666700000000  0.9166666700000000   0.3672426400000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.0339093100000000  0.0833333300000000   0.9660906900000000  0.6327573600000000  0.0833333300000000   0.7005759800000000  0.7005759800000000  0.2500000000000000   0.0000000000000000  0.2994240200000000  0.2500000000000000   0.2994240200000000  0.0000000000000000  0.2500000000000000   0.0339093100000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.3672426400000000  0.4166666700000000   0.6327573600000000  0.9660906900000000  0.4166666700000000   0.3672426400000000  0.0339093100000000  0.5833333300000000   0.6666666700000000  0.6327573600000000  0.5833333300000000   0.9660906900000000  0.3333333300000000  0.5833333300000000vasp-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     4     4     1 0.000 0.000 0.000