# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/55728aa5-8f6e-456a-b24d-cd9f26a52606/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 TbCsZnTe3 / Cmcm (63) / materials id 638078](https://mdr.nims.go.jp/datasets/5daca760-f513-4614-92ed-6f947f1f5273)

## 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>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </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 Te   1.0     4.3597792599999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.7661787199999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.5204561999999999 Tb Cs Zn Te   4   4   4  12Direct   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2530229700000000  0.7500000000000000   0.0000000000000000  0.2469770300000000  0.2500000000000000   0.0000000000000000  0.7530229700000000  0.7500000000000000   0.5000000000000000  0.7469770300000000  0.2500000000000000   0.0000000000000000  0.0363317200000000  0.7500000000000000   0.5000000000000000  0.4636682800000000  0.2500000000000000   0.5000000000000000  0.5363317200000000  0.7500000000000000   0.0000000000000000  0.9636682800000000  0.2500000000000000   0.5000000000000000  0.0615341000000000  0.2500000000000000   0.0000000000000000  0.1220286000000000  0.9413617500000000   0.0000000000000000  0.1220286000000000  0.5586382500000000   0.0000000000000000  0.4384659000000000  0.7500000000000000   0.5000000000000000  0.3779714000000000  0.4413617500000000   0.5000000000000000  0.3779714000000000  0.0586382500000000   0.0000000000000000  0.5615341000000000  0.2500000000000000   0.5000000000000000  0.6220285999999999  0.9413617500000000   0.5000000000000000  0.6220285999999999  0.5586382500000000   0.5000000000000000  0.9384659000000000  0.7500000000000000   0.0000000000000000  0.8779714000000000  0.4413617500000000   0.0000000000000000  0.8779714000000000  0.0586382500000000vasp-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