# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5a8c2846-d20a-4c8d-b6a1-dee8f0483d4b/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 Zn(InS2)2 / P2/m (10) / materials id 674328](https://mdr.nims.go.jp/datasets/652db524-288b-40d0-a390-34ff153a3b3e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     5     2 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>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </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 = 359.739900     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 = 359.739900     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 In S   1.0     6.6678541800000000    0.0000000000000000   -0.0283863300000000     0.0000000000000000    3.8608840799999999    0.0000000000000000    -2.1232182300000000    0.0000000000000000   12.3741623300000008 Zn In S   2   4   8Direct   0.7377088500000000  0.0000000000000000  0.6985251699999999   0.2622911500000000  0.0000000000000000  0.3014748300000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2222043400000000  0.5000000000000000  0.6832189500000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7777956600000000  0.5000000000000000  0.3167810500000000   0.6068351200000000  0.0000000000000000  0.3806704800000000   0.1444198000000000  0.5000000000000000  0.3723856100000000   0.2977312100000000  0.5000000000000000  0.8882894500000000   0.2041536000000000  0.0000000000000000  0.1110798000000000   0.7958464000000001  0.0000000000000000  0.8889202000000000   0.7022687900000000  0.5000000000000000  0.1117105500000000   0.8555802000000000  0.5000000000000000  0.6276143900000000   0.3931648800000000  0.0000000000000000  0.6193295200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 359.739900     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     5     2 0.000 0.000 0.000