# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b76f4d37-9474-439b-8649-2930a529f97a/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 SiCu2S3 / Cc (9) / materials id 15895](https://mdr.nims.go.jp/datasets/0fe5778e-149f-4c50-b24f-160b66513ad3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </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>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 Si S Cu   1.0     6.2539173000000003    0.0000000000000000   -0.0111615800000000     0.0000000000000000   10.9956907699999995    0.0000000000000000    -1.9767419799999999    0.0000000000000000    5.9325919100000002 Si S Cu   4  12   8Direct   0.4758384000000000  0.5855001600000000  0.9793711600000000   0.9758384000000000  0.9144998400000000  0.4793711600000000   0.9758384000000000  0.0855001600000000  0.9793711600000000   0.4758384000000000  0.4144998400000000  0.4793711600000000   0.6162751100000000  0.7413255100000000  0.8807016800000000   0.1162751100000000  0.7586744900000000  0.3807016800000000   0.6131598500000000  0.5765126400000000  0.3568135600000000   0.1131598500000000  0.9234873600000000  0.8568135600000000   0.1213524100000000  0.5851311100000001  0.8819760200000000   0.6213524100000001  0.9148688900000000  0.3819760200000000   0.1162751100000000  0.2413255100000000  0.8807016800000000   0.6162751100000000  0.2586744900000000  0.3807016800000000   0.1131598500000000  0.0765126400000000  0.3568135600000000   0.6131598500000000  0.4234873600000000  0.8568135600000000   0.6213524100000001  0.0851311100000000  0.8819760200000000   0.1213524100000000  0.4148688900000000  0.3819760200000000   0.9972122200000000  0.7565521600000000  0.0025258900000000   0.4972122200000000  0.7434478400000000  0.5025258900000000   0.9982620500000000  0.5864771900000000  0.5013116600000000   0.4982620500000000  0.9135228100000000  0.0013116600000000   0.4972122200000000  0.2565521600000000  0.0025258900000000   0.9972122200000000  0.2434478400000000  0.5025258900000000   0.4982620500000000  0.0864771900000000  0.5013116600000000   0.9982620500000000  0.4135228100000000  0.0013116600000000vasp-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     3 0.000 0.000 0.000