# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8d91bdef-56f4-41c7-8534-0e517a60578e/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 AgClO3 / P2_13 (198) / materials id 775761](https://mdr.nims.go.jp/datasets/29975dfc-6ebe-4423-b61b-9af06a98931d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>   4</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  12</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 Cl O   1.0     6.5866053100000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.5866053100000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.5866053100000004 Ag Cl O   4   4  12Direct   0.0757185600000000  0.0757185600000000  0.0757185600000000   0.4242814400000000  0.9242814400000000  0.5757185600000000   0.5757185600000000  0.4242814400000000  0.9242814400000000   0.9242814400000000  0.5757185600000000  0.4242814400000000   0.0860167400000000  0.5860167400000000  0.9139832600000000   0.4139832600000000  0.4139832600000000  0.4139832600000000   0.5860167400000000  0.9139832600000000  0.0860167400000000   0.9139832600000000  0.0860167400000000  0.5860167400000000   0.0052285900000000  0.2027162100000000  0.4104588700000000   0.0895411300000000  0.9947714100000000  0.7027162100000000   0.2027162100000000  0.4104588700000000  0.0052285900000000   0.2972837900000000  0.5895411300000000  0.5052285900000000   0.4104588700000000  0.0052285900000000  0.2027162100000000   0.4947714100000000  0.7972837900000000  0.9104588700000000   0.5052285900000000  0.2972837900000000  0.5895411300000000   0.5895411300000000  0.5052285900000000  0.2972837900000000   0.7027162100000000  0.0895411300000000  0.9947714100000000   0.7972837900000000  0.9104588700000000  0.4947714100000000   0.9104588700000000  0.4947714100000000  0.7972837900000000   0.9947714100000000  0.7027162100000000  0.0895411300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     3 0.000 0.000 0.000