# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ea4d743e-bca5-4fb7-9336-e9e52ad9bbd0/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 CuI / R3m (160) / materials id 32750](https://mdr.nims.go.jp/datasets/300f0dce-cda7-4fb7-8151-fb9d16e1b816)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  48</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </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 Cu I   1.0     4.1826577800000004    0.0000000000000000    0.0000000000000000    -2.0913288900000002    3.6222878999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   41.1702562799999967 Cu I  12  12Direct   0.6666666700000000  0.3333333300000000  0.0629486700000000   0.3333333300000000  0.6666666700000000  0.2292518100000000   0.0000000000000000  0.0000000000000000  0.3128440500000000   0.0000000000000000  0.0000000000000000  0.1460318600000000   0.3333333300000000  0.6666666700000000  0.3962820000000000   0.0000000000000000  0.0000000000000000  0.5625851500000000   0.6666666700000000  0.3333333300000000  0.6461773800000000   0.6666666700000000  0.3333333300000000  0.4793651900000000   0.0000000000000000  0.0000000000000000  0.7296153300000000   0.6666666700000000  0.3333333300000000  0.8959184800000000   0.3333333300000000  0.6666666700000000  0.9795107199999999   0.3333333300000000  0.6666666700000000  0.8126985300000000   0.6666666700000000  0.3333333300000000  0.1250833300000000   0.3333333300000000  0.6666666700000000  0.2916458500000000   0.3333333300000000  0.6666666700000000  0.0417953200000000   0.0000000000000000  0.0000000000000000  0.2082657800000000   0.3333333300000000  0.6666666700000000  0.4584166600000000   0.0000000000000000  0.0000000000000000  0.6249791900000000   0.0000000000000000  0.0000000000000000  0.3751286500000000   0.6666666700000000  0.3333333300000000  0.5415991100000002   0.0000000000000000  0.0000000000000000  0.7917499900000000   0.6666666700000000  0.3333333300000000  0.9583125200000000   0.6666666700000000  0.3333333300000000  0.7084619900000000   0.3333333300000000  0.6666666700000000  0.8749324400000000vasp-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     5     1 0.000 0.000 0.000