# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9eb4c076-208c-4f3d-979d-acba41f564ba/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 / P1 (1) / materials id 673245](https://mdr.nims.go.jp/datasets/03a47929-3598-44e5-aaf7-74e02a6ead47)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</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>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     4.1921331600000000   -0.0000016900000000    0.0012918400000000    -0.0000034000000000    8.4069263799999998   -0.0000064700000000    -4.1940175300000000   -0.0000028600000000    5.9052170999999998 Cu I   4   4Direct   0.1951008700000000  0.6250067000000000  0.7317250700000000   0.1951007100000000  0.3749937800000000  0.2317250300000000   0.1954304900000000  0.1249996900000000  0.7317048600000000   0.1954304800000000  0.8750008800000000  0.2317049200000000   0.9452494800000000  0.6249954600000001  0.9818424800000000   0.9452493500000000  0.3750040200000000  0.4818424200000000   0.9455193000000000  0.1249999400000000  0.9818275700000000   0.9455193000000000  0.8749995200000000  0.4818276300000000vasp-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     6     2     3 0.000 0.000 0.000