# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dbea5d0c-9044-43f6-ba50-34de14e0ab8c/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 InAgS2 / Pna2_1 (33) / materials id 21459](https://mdr.nims.go.jp/datasets/4d672b5d-28e2-429c-b3ba-1458850ab7c2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 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>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  32</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 387.224500     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 = 387.224500     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 S Ag In   1.0     6.9772700099999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.1835907300000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.6689158800000001 S Ag In   8   4   4Direct   0.0735085700000000  0.8750293600000000  0.9855643900000000   0.9264914300000000  0.1249706400000000  0.4855643900000000   0.4264914300000000  0.3750293600000000  0.4855643900000000   0.5735085700000000  0.6249706400000000  0.9855643900000000   0.0857860100000000  0.3755058200000000  0.9948730800000000   0.5857860100000001  0.1244941800000000  0.9948730800000000   0.4142139900000000  0.8755058200000000  0.4948730800000000   0.9142139900000000  0.6244941800000000  0.4948730800000000   0.4084358400000000  0.8751256000000001  0.1204081300000000   0.0915641600000000  0.3751256000000000  0.6204081299999999   0.5915641600000000  0.1248744000000000  0.6204081299999999   0.9084358400000000  0.6248743999999999  0.1204081300000000   0.5784558000000000  0.6259809400000000  0.6141544000000000   0.4215442000000000  0.3740190600000000  0.1141544000000000   0.9215442000000000  0.1259809400000000  0.1141544000000000   0.0784558000000000  0.8740190600000000  0.6141544000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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