# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4a298ce1-c496-4ebf-9a52-8adc649bf3e0/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 TmCuS2 / Pnma (62) / materials id 12455](https://mdr.nims.go.jp/datasets/cbeea42a-1634-43d6-809b-300a83b50f19)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  32</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 = 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 S Cu Tm   1.0    13.0517497099999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.8528809300000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.1254127900000004 S Cu Tm   8   4   4Direct   0.7941469400000000  0.2500000000000000  0.2572299700000000   0.2058530600000000  0.7500000000000000  0.7427700300000000   0.7058530599999999  0.7500000000000000  0.7572299700000000   0.2941469400000000  0.2500000000000000  0.2427700300000000   0.9574426000000000  0.2500000000000000  0.7467251200000000   0.4574426000000000  0.2500000000000000  0.7532748800000000   0.5425574000000000  0.7500000000000000  0.2467251200000000   0.0425574000000000  0.7500000000000000  0.2532748800000000   0.9571859500000000  0.2500000000000000  0.1280252500000000   0.5428140500000000  0.7500000000000000  0.6280252500000000   0.0428140500000000  0.7500000000000000  0.8719747500000000   0.4571859500000000  0.2500000000000000  0.3719747500000000   0.1323332500000000  0.2500000000000000  0.5049536999999999   0.8676667499999999  0.7500000000000000  0.4950463000000000   0.3676667500000000  0.7500000000000000  0.0049537000000000   0.6323332500000001  0.2500000000000000  0.9950463000000001vasp-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     2     5     3 0.000 0.000 0.000