# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/24faf4b7-f7ae-4acd-85fd-7117c4645c66/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 / P4_2/mnm (136) / materials id 570232](https://mdr.nims.go.jp/datasets/494121ea-47f8-4690-bf91-89c430c44aa8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_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 Tb Cl   1.0     6.3986955400000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.3986955400000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.5754518700000002 Tb Cl   4  12Direct   0.0000000000000000  0.0000000000000000  0.6720592599999999   0.0000000000000000  0.0000000000000000  0.3279407400000000   0.5000000000000000  0.5000000000000000  0.8279407400000001   0.5000000000000000  0.5000000000000000  0.1720592600000000   0.7917755399999999  0.2082244600000000  0.8304132900000000   0.1908994300000000  0.8091005700000000  0.5000000000000000   0.7082244600000001  0.7082244600000001  0.3304132900000000   0.8091005700000000  0.1908994300000000  0.5000000000000000   0.2082244600000000  0.7917755399999999  0.1695867100000000   0.2917755400000000  0.2917755400000000  0.6695867099999999   0.2082244600000000  0.7917755399999999  0.8304132900000000   0.7917755399999999  0.2082244600000000  0.1695867100000000   0.3091005700000000  0.3091005700000000  0.0000000000000000   0.2917755400000000  0.2917755400000000  0.3304132900000000   0.6908994300000000  0.6908994300000000  0.0000000000000000   0.7082244600000001  0.7082244600000001  0.6695867099999999vasp-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     3     3     2 0.000 0.000 0.000