# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/03175372-322a-4e9f-a903-0f47e8a468c4/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 Na2AgAs / Cmcm (63) / materials id 8411](https://mdr.nims.go.jp/datasets/be2b8090-dec3-47d6-b11c-02db3d9fa1c3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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>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 Na As Ag   1.0     8.7393411800000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2544155300000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5800227299999996 Na As Ag   8   4   4Direct   0.8222972600000000  0.8531568800000000  0.7500000000000000   0.1777027400000000  0.1468431200000000  0.2500000000000000   0.1777027400000000  0.8531568800000000  0.7500000000000000   0.8222972600000000  0.1468431200000000  0.2500000000000000   0.3222972600000000  0.3531568800000000  0.7500000000000000   0.6777027400000000  0.6468431200000000  0.2500000000000000   0.6777027400000000  0.3531568800000000  0.7500000000000000   0.3222972600000000  0.6468431200000000  0.2500000000000000   0.5000000000000000  0.2891008400000000  0.2500000000000000   0.5000000000000000  0.7108991600000000  0.7500000000000000   0.0000000000000000  0.7891008400000000  0.2500000000000000   0.0000000000000000  0.2108991600000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000vasp-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     2     3     4 0.000 0.000 0.000