# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f5b0afa7-6503-430d-9268-3c5a39c55a0f/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 CsTmCdTe3 / Cmcm (63) / materials id 12496](https://mdr.nims.go.jp/datasets/7692eb83-b9a0-4a5b-baf3-9bb3dce364db)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  72</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  24</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </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 = 356.636800     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 = 356.636800     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 Cd Te Cs Tm   1.0     4.4228297999999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.7488409199999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.5439912699999994 Cd Te Cs Tm   4  12   4   4Direct   0.0000000000000000  0.4611752600000000  0.7500000000000000   0.5000000000000000  0.0388247400000000  0.2500000000000000   0.5000000000000000  0.9611752600000000  0.7500000000000000   0.0000000000000000  0.5388247400000000  0.2500000000000000   0.0000000000000000  0.3773978000000000  0.9571351200000000   0.5000000000000000  0.1226022000000000  0.0428648800000000   0.5000000000000000  0.4334467600000000  0.2500000000000000   0.0000000000000000  0.0665532400000000  0.7500000000000000   0.0000000000000000  0.3773978000000000  0.5428648800000000   0.5000000000000000  0.1226022000000000  0.4571351200000000   0.5000000000000000  0.8773978000000000  0.9571351200000000   0.0000000000000000  0.6226022000000000  0.0428648800000000   0.0000000000000000  0.9334467600000000  0.2500000000000000   0.5000000000000000  0.5665532400000000  0.7500000000000000   0.5000000000000000  0.8773978000000000  0.5428648800000000   0.0000000000000000  0.6226022000000000  0.4571351200000000   0.0000000000000000  0.2483717000000000  0.2500000000000000   0.5000000000000000  0.2516283000000000  0.7500000000000000   0.5000000000000000  0.7483717000000000  0.2500000000000000   0.0000000000000000  0.7516283000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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     4     1     2 0.000 0.000 0.000