# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cd80801e-d2df-4d0b-ae48-9631265bb83a/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 Cu2As4S3Cl2 / P2_1/m (11) / materials id 560845](https://mdr.nims.go.jp/datasets/e537d834-9e2b-42cd-90e5-f83c29ec9d64)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     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>  32</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  24</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</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 = 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 S Cl   1.0     6.1191627200000003    0.0000000000000000    0.0461921100000000     0.0000000000000000    6.8880961699999999    0.0000000000000000    -2.5138200999999998    0.0000000000000000   11.2526846700000007 Cu As S Cl   4   8   6   4Direct   0.4344320000000000  0.9699581400000000  0.8076815700000000   0.5655680000000001  0.0300418600000000  0.1923184300000000   0.4344320000000000  0.5300418600000000  0.8076815700000000   0.5655680000000001  0.4699581400000000  0.1923184300000000   0.0224741900000000  0.7500000000000000  0.1015770400000000   0.2679439800000000  0.5686073600000000  0.3987566200000000   0.9236442499999999  0.7500000000000000  0.4111310100000000   0.2679439800000000  0.9313926400000000  0.3987566200000000   0.7320560199999999  0.4313926400000000  0.6012433800000000   0.9775258100000001  0.2500000000000000  0.8984229600000000   0.0763557500000000  0.2500000000000000  0.5888689899999999   0.7320560199999999  0.0686073600000000  0.6012433800000000   0.2056447100000000  0.0037952100000000  0.2025704900000000   0.7943552899999999  0.5037952100000000  0.7974295100000000   0.2056447100000000  0.4962047900000000  0.2025704900000000   0.2518364900000000  0.2500000000000000  0.7848345800000001   0.7481635099999999  0.7500000000000000  0.2151654200000000   0.7943552899999999  0.9962047900000000  0.7974295100000000   0.2855524300000000  0.7500000000000000  0.6450124400000000   0.6116625900000000  0.2500000000000000  0.0515685700000000   0.3883374100000000  0.7500000000000000  0.9484314300000000   0.7144475699999999  0.2500000000000000  0.3549875600000000vasp-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     3     2 0.000 0.000 0.000