# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/66a62691-020c-4912-aa64-e3c8f4dcc637/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 TmCl3 / R-3c (167) / materials id 28044](https://mdr.nims.go.jp/datasets/61822abe-c81c-4d0f-944d-39a03f42a505)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </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 Tm   1.0     6.4515152699999998    0.0000000000000000    0.0000000000000000    -3.2257576399999999    5.5871761199999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.7783991800000010 Cl Tm  18   6Direct   0.3233222500000000  0.9899889100000000  0.0833333300000000   0.6666666700000000  0.6766777500000001  0.0833333300000000   0.6566555800000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.6566555800000000  0.2500000000000000   0.3433444200000000  0.3433444200000000  0.2500000000000000   0.0100110900000000  0.3333333300000000  0.0833333300000000   0.9899889100000000  0.3233222500000000  0.4166666700000000   0.3333333300000000  0.0100110900000000  0.4166666700000000   0.3233222500000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.9899889100000000  0.5833333300000000   0.0100110900000000  0.6766777500000001  0.5833333300000000   0.6766777500000001  0.6666666700000000  0.4166666700000000   0.6566555800000000  0.6566555800000000  0.7500000000000000   0.0000000000000000  0.3433444200000000  0.7500000000000000   0.9899889100000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.3233222500000000  0.9166666700000000   0.6766777500000001  0.0100110900000000  0.9166666700000000   0.3433444200000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-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     1 0.000 0.000 0.000