# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/73e3cd64-4a2a-46c1-90bf-e125bce2ec97/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 TbCsZnSe3 / Cmcm (63) / materials id 573710](https://mdr.nims.go.jp/datasets/f4e28a97-24ef-4c28-94e2-4334a1bdf430)

## 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>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </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>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 Tb Cs Zn Se   1.0     4.1129809100000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.7939729000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8376469100000001 Tb Cs Zn Se   4   4   4  12Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.2564223200000000  0.7500000000000000   0.5000000000000000  0.2435776800000000  0.2500000000000000   0.5000000000000000  0.7564223200000000  0.7500000000000000   0.0000000000000000  0.7435776800000000  0.2500000000000000   0.5000000000000000  0.0372486100000000  0.7500000000000000   0.0000000000000000  0.4627513900000000  0.2500000000000000   0.0000000000000000  0.5372486100000000  0.7500000000000000   0.5000000000000000  0.9627513900000000  0.2500000000000000   0.0000000000000000  0.3814089200000000  0.4399673600000000   0.5000000000000000  0.4426038400000000  0.7500000000000000   0.5000000000000000  0.1185910800000000  0.5600326400000000   0.0000000000000000  0.0573961600000000  0.2500000000000000   0.0000000000000000  0.3814089200000000  0.0600326400000000   0.5000000000000000  0.1185910800000000  0.9399673600000000   0.5000000000000000  0.8814089200000000  0.4399673600000000   0.0000000000000000  0.9426038400000000  0.7500000000000000   0.0000000000000000  0.6185910800000001  0.5600326400000000   0.5000000000000000  0.5573961599999999  0.2500000000000000   0.5000000000000000  0.8814089200000000  0.0600326400000000   0.0000000000000000  0.6185910800000001  0.9399673600000000vasp-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