# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/897a4461-4070-4548-8fe9-fba905b5828b/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 ZnSi(CuS2)2 / Pmn2_1 (31) / materials id 977414](https://mdr.nims.go.jp/datasets/1533d8c0-2d40-4811-a309-2c9becdd8c5c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 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>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</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 Zn Cu Si S   1.0     7.2696349600000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.3450332200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0707568900000002 Zn Cu Si S   2   4   2   8Direct   0.5000000000000000  0.3479132000000000  0.6563669500000000   0.0000000000000000  0.6520868000000000  0.1563669500000000   0.2479403300000000  0.8273092900000000  0.6656374800000000   0.7520596700000000  0.8273092900000000  0.6656374800000000   0.2520596700000000  0.1726907100000000  0.1656374800000000   0.7479403300000000  0.1726907100000000  0.1656374800000000   0.0000000000000000  0.3295827400000000  0.6550450299999999   0.5000000000000000  0.6704172600000000  0.1550450300000000   0.0000000000000000  0.6483649899999999  0.5396276800000002   0.2384715300000000  0.1636670400000000  0.5354117500000000   0.7615284700000000  0.1636670400000000  0.5354117500000000   0.5000000000000000  0.6823204700000001  0.5089618800000000   0.5000000000000000  0.3516350100000000  0.0396276800000000   0.2615284700000000  0.8363329600000000  0.0354117500000000   0.7384715300000000  0.8363329600000000  0.0354117500000000   0.0000000000000000  0.3176795300000000  0.0089618800000000vasp-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     3 0.000 0.000 0.000