# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9504fe2a-0795-4213-a698-d28673d02b92/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 Na2CuAs / Cmcm (63) / materials id 15685](https://mdr.nims.go.jp/datasets/b1140465-5d46-4b66-a4c2-d3cb98edc28f)

## 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>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 = 479.242400     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 Cu As   1.0     8.7821796699999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.0603397000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2624044100000003 Na Cu As   8   4   4Direct   0.6750736800000000  0.6465123400000000  0.7500000000000000   0.3249263200000000  0.3534876600000000  0.2500000000000000   0.6750736800000000  0.3534876600000000  0.2500000000000000   0.3249263200000000  0.6465123400000000  0.7500000000000000   0.1750736800000000  0.1465123400000000  0.7500000000000000   0.8249263200000000  0.8534876600000000  0.2500000000000000   0.1750736800000000  0.8534876600000000  0.2500000000000000   0.8249263200000000  0.1465123400000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.7696988700000000  0.7500000000000000   0.0000000000000000  0.2303011300000000  0.2500000000000000   0.5000000000000000  0.2696988700000000  0.7500000000000000   0.5000000000000000  0.7303011300000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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