# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/221205e1-ac49-410b-8584-c2bd67f08a2c/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 CsTmZnSe3 / Cmcm (63) / materials id 505713](https://mdr.nims.go.jp/datasets/6b7aeae8-becc-4885-b852-a9083a37b78f)

## 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>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </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>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 359.739900     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 = 359.739900     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 Tm Cs Se Zn   1.0     4.0643750000000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.8049590700000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6913128299999993 Tm Cs Se Zn   4   4  12   4Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2440433600000000  0.7500000000000000   0.0000000000000000  0.2559566400000000  0.2500000000000000   0.0000000000000000  0.7440433600000000  0.7500000000000000   0.5000000000000000  0.7559566400000000  0.2500000000000000   0.0000000000000000  0.3827941300000000  0.9435844600000000   0.5000000000000000  0.1172058700000000  0.0564155400000000   0.5000000000000000  0.1172058700000000  0.4435844600000000   0.0000000000000000  0.3827941300000000  0.5564155399999999   0.0000000000000000  0.0570969900000000  0.7500000000000000   0.5000000000000000  0.4429030100000000  0.2500000000000000   0.5000000000000000  0.8827941300000000  0.9435844600000000   0.0000000000000000  0.6172058700000000  0.0564155400000000   0.0000000000000000  0.6172058700000000  0.4435844600000000   0.5000000000000000  0.8827941300000000  0.5564155399999999   0.5000000000000000  0.5570969900000000  0.7500000000000000   0.0000000000000000  0.9429030100000000  0.2500000000000000   0.0000000000000000  0.4624545300000000  0.7500000000000000   0.5000000000000000  0.0375454700000000  0.2500000000000000   0.5000000000000000  0.9624545300000000  0.7500000000000000   0.0000000000000000  0.5375454700000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 359.739900     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     1     2 0.000 0.000 0.000