# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/44af5d31-81e1-4215-bee0-bc7dd8cf58a7/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 DyCuS2 / P2_12_12_1 (19) / materials id 554120](https://mdr.nims.go.jp/datasets/b7c76783-008e-4e09-b3d7-bf89dfe82ed2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 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>  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 Dy Cu S   1.0     3.8902387699999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.1576598000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.2461034299999998 Dy Cu S   4   4   8Direct   0.7498463200000001  0.2536875800000000  0.8675270400000000   0.7501536799999999  0.7463124200000000  0.3675270400000000   0.2501536800000000  0.7536875800000000  0.6324729600000000   0.2498463200000000  0.2463124200000000  0.1324729600000000   0.7497743000000000  0.8804470400000000  0.0412214700000000   0.7502257000000000  0.1195529600000000  0.5412214700000000   0.2502257000000000  0.3804470400000000  0.4587785300000000   0.2497743000000000  0.6195529600000000  0.9587785300000000   0.2501814800000000  0.9999574100000000  0.4581293600000000   0.7498185200000000  0.4999574100000000  0.0418706400000000   0.2498185200000000  0.0000425900000000  0.9581293600000000   0.2498574700000000  0.4977844700000000  0.7967349900000000   0.7501814800000000  0.5000425900000001  0.5418706400000000   0.2501425300000000  0.5022155300000000  0.2967349900000000   0.7501425300000000  0.9977844700000000  0.7032650100000000   0.7498574700000000  0.0022155300000000  0.2032650100000000vasp-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     5     3     1 0.000 0.000 0.000