# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8167191f-c508-4c9d-84c3-1e0d2271955d/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 Lu2ZnS4 / Pnma (62) / materials id 18332](https://mdr.nims.go.jp/datasets/31a16715-c862-498c-89c6-8c4a04bc3884)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <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>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 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 S Zn Lu   1.0    13.0919380699999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.6171209800000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.1753255600000001 S Zn Lu  16   4   8Direct   0.3309883300000000  0.4910528700000000  0.2591820600000000   0.1690116700000000  0.5089471300000000  0.7591820600000000   0.6690116699999999  0.9910528700000000  0.7408179400000000   0.8309883300000001  0.0089471300000000  0.2408179400000000   0.6690116699999999  0.5089471300000000  0.7408179400000000   0.8309883300000001  0.4910528700000000  0.2408179400000000   0.3309883300000000  0.0089471300000000  0.2591820600000000   0.1690116700000000  0.9910528700000000  0.7591820600000000   0.9273907600000000  0.7500000000000000  0.7465610899999999   0.5726092400000000  0.2500000000000000  0.2465610900000000   0.0726092400000000  0.2500000000000000  0.2534389100000000   0.4273907600000000  0.7500000000000000  0.7534389100000000   0.0898942200000000  0.7500000000000000  0.2240751100000000   0.4101057800000000  0.2500000000000000  0.7240751100000000   0.9101057800000000  0.2500000000000000  0.7759248900000000   0.5898942200000000  0.7500000000000000  0.2759248900000000   0.0915033800000000  0.7500000000000000  0.5911773800000000   0.4084966200000000  0.2500000000000000  0.0911773800000000   0.9084966200000000  0.2500000000000000  0.4088226200000000   0.5915033800000000  0.7500000000000000  0.9088226200000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2641172000000000  0.7500000000000000  0.0025377900000000   0.2358828000000000  0.2500000000000000  0.5025377900000000   0.7358827999999999  0.2500000000000000  0.9974622100000000   0.7641172000000001  0.7500000000000000  0.4974622100000000vasp-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     2     3     3 0.000 0.000 0.000