# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e50bb94d-b499-43f0-a932-5d00279fe337/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 AgBi2S3Cl / P2_1/m (11) / materials id 558368](https://mdr.nims.go.jp/datasets/dc87206d-a6ff-467d-9fb4-040347e44614)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  24</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  36</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  12</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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 Ag Bi S Cl   1.0     7.6413708600000003    0.0000000000000000   -0.0336553500000000     0.0000000000000000    3.9694851199999999    0.0000000000000000    -2.4137141600000001    0.0000000000000000   10.3997332000000000 Ag Bi S Cl   2   4   6   2Direct   0.0565432200000000  0.7500000000000000  0.9085800400000000   0.9434567800000000  0.2500000000000000  0.0914199600000000   0.5354662500000000  0.7500000000000000  0.8424463300000000   0.4645337500000000  0.2500000000000000  0.1575536700000000   0.8126487300000000  0.2500000000000000  0.5745474200000000   0.1873512700000000  0.7500000000000000  0.4254525800000000   0.0464751400000000  0.7500000000000000  0.6505523500000000   0.3130783500000000  0.2500000000000000  0.9124945000000000   0.6869216499999999  0.7500000000000000  0.0875055000000000   0.9535248600000000  0.2500000000000000  0.3494476500000000   0.8035381000000000  0.2500000000000000  0.8402008000000000   0.1964619000000000  0.7500000000000000  0.1597992000000000   0.5923588000000000  0.7500000000000000  0.3980549600000000   0.4076412000000000  0.2500000000000000  0.6019450399999999vasp-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     5     2 0.000 0.000 0.000