# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/18de157d-40cb-4e6f-9083-948cc4c0a603/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 DyCl3 / Cmcm (63) / materials id 28448](https://mdr.nims.go.jp/datasets/4cb170e1-fc94-4658-8849-6da73a3fec28)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     2     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>  96</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 = 341.213600     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 Cl   1.0     3.7440153800000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.4564920699999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.3654764600000000 Dy Cl   4  12Direct   0.0000000000000000  0.2412078500000000  0.2500000000000000   0.5000000000000000  0.2587921500000000  0.7500000000000000   0.5000000000000000  0.7412078500000000  0.2500000000000000   0.0000000000000000  0.7587921500000000  0.7500000000000000   0.5000000000000000  0.0931738100000000  0.2500000000000000   0.0000000000000000  0.4068261900000000  0.7500000000000000   0.0000000000000000  0.1538066300000000  0.9330743500000001   0.5000000000000000  0.3461933700000000  0.0669256500000000   0.5000000000000000  0.3461933700000000  0.4330743500000000   0.0000000000000000  0.1538066300000000  0.5669256499999999   0.0000000000000000  0.5931738100000000  0.2500000000000000   0.5000000000000000  0.9068261900000000  0.7500000000000000   0.5000000000000000  0.6538066300000001  0.9330743500000001   0.0000000000000000  0.8461933699999999  0.0669256500000000   0.0000000000000000  0.8461933699999999  0.4330743500000000   0.5000000000000000  0.6538066300000001  0.5669256499999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     2     2 0.000 0.000 0.000