# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d6301b70-e662-48f2-a08a-30bfc8e0c9de/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 TbCl3 / Cmcm (63) / materials id 23293](https://mdr.nims.go.jp/datasets/0f48f612-5073-4382-9594-707a92e8e7ea)

## 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>  96</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 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 Cl Tb   1.0     3.7716767199999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.4124751700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.3833902699999996 Cl Tb  12   4Direct   0.5000000000000000  0.6532658200000000  0.0666285600000000   0.0000000000000000  0.8467341800000000  0.9333714399999999   0.0000000000000000  0.5921416300000000  0.7500000000000000   0.5000000000000000  0.9078583700000000  0.2500000000000000   0.5000000000000000  0.6532658200000000  0.4333714400000000   0.0000000000000000  0.8467341800000000  0.5666285600000001   0.0000000000000000  0.1532658200000000  0.0666285600000000   0.5000000000000000  0.3467341800000000  0.9333714399999999   0.5000000000000000  0.0921416300000000  0.7500000000000000   0.0000000000000000  0.4078583700000000  0.2500000000000000   0.0000000000000000  0.1532658200000000  0.4333714400000000   0.5000000000000000  0.3467341800000000  0.5666285600000001   0.0000000000000000  0.7587842300000001  0.2500000000000000   0.5000000000000000  0.7412157699999999  0.7500000000000000   0.5000000000000000  0.2587842300000000  0.2500000000000000   0.0000000000000000  0.2412157700000000  0.7500000000000000vasp-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