# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5dc1c452-5e7d-4ab9-ba52-85b15d5787e0/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 CuAsPbS3 / Pmn2_1 (31) / materials id 628643](https://mdr.nims.go.jp/datasets/b26bea67-9df8-4bfc-8cdf-ad9f5c8e9050)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </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 Cu As Pb S   1.0     7.5882756400000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9535440599999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6492970600000003 Cu As Pb S   4   4   4  12Direct   0.7411511800000000  0.7785725300000000  0.4303995400000000   0.2411511800000000  0.2214274700000000  0.9303995400000000   0.7588488200000000  0.2214274700000000  0.9303995400000000   0.2588488200000000  0.7785725300000000  0.4303995400000000   0.5000000000000000  0.4353932000000000  0.5759573099999999   0.0000000000000000  0.0033938300000000  0.6613283100000000   0.5000000000000000  0.9966061700000000  0.1613283100000000   0.0000000000000000  0.5646068000000000  0.0759573100000000   0.5000000000000000  0.5805887100000000  0.9965126399999999   0.0000000000000000  0.4194112900000000  0.4965126400000000   0.0000000000000000  0.0610577300000000  0.1911863300000000   0.5000000000000000  0.9389422700000000  0.6911863300000001   0.5000000000000000  0.7457960400000000  0.2853213700000000   0.2251709900000000  0.0602903200000000  0.4935473300000000   0.7251709900000001  0.9397096800000000  0.9935473300000000   0.7748290100000000  0.0602903200000000  0.4935473300000000   0.7701632100000000  0.3927286200000000  0.1436670800000000   0.2298367900000000  0.3927286200000000  0.1436670800000000   0.2701632100000000  0.6072713800000000  0.6436670799999999   0.2748290100000000  0.9397096800000000  0.9935473300000000   0.0000000000000000  0.2542039600000000  0.7853213700000000   0.5000000000000000  0.2781067400000000  0.7996221299999999   0.0000000000000000  0.7218932600000000  0.2996221300000000   0.7298367900000000  0.6072713800000000  0.6436670799999999vasp-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     3     2     2 0.000 0.000 0.000