# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3d8e5a8d-8ef0-45a0-ad40-f2ab9c94c88f/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 Tb2CsAg3Se5 / Cmcm (63) / materials id 542164](https://mdr.nims.go.jp/datasets/19e50420-a9ab-4ae1-b235-2968837a6f54)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</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>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </c></rc>    <rc><c>  36</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  60</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 = 387.224500     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/POSCAR-unitcell Cs Tb Ag Se   1.0     4.2513664400000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.1898829899999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.1929740700000018 Cs Tb Ag Se   4   8  12  20Direct   0.5000000000000000  0.4383232900000000  0.7500000000000000   0.0000000000000000  0.0616767100000000  0.2500000000000000   0.0000000000000000  0.9383232900000000  0.7500000000000000   0.5000000000000000  0.5616767100000000  0.2500000000000000   0.5000000000000000  0.3090092100000000  0.4054070000000000   0.0000000000000000  0.1909907900000000  0.5945929999999999   0.0000000000000000  0.1909907900000000  0.9054070000000000   0.5000000000000000  0.3090092100000000  0.0945930000000000   0.0000000000000000  0.8090092100000000  0.4054070000000000   0.5000000000000000  0.6909907900000001  0.5945929999999999   0.5000000000000000  0.6909907900000001  0.9054070000000000   0.0000000000000000  0.8090092100000000  0.0945930000000000   0.5000000000000000  0.1573464900000000  0.7500000000000000   0.0000000000000000  0.3426535100000000  0.2500000000000000   0.5000000000000000  0.0863448600000000  0.4624038800000000   0.0000000000000000  0.4136551400000000  0.5375961200000000   0.0000000000000000  0.4136551400000000  0.9624038800000000   0.5000000000000000  0.0863448600000000  0.0375961200000000   0.0000000000000000  0.6573464900000000  0.7500000000000000   0.5000000000000000  0.8426535100000000  0.2500000000000000   0.0000000000000000  0.5863448600000001  0.4624038800000000   0.5000000000000000  0.9136551400000000  0.5375961200000000   0.5000000000000000  0.9136551400000000  0.9624038800000000   0.0000000000000000  0.5863448600000001  0.0375961200000000   0.5000000000000000  0.0649072600000000  0.8825010400000000   0.0000000000000000  0.4350927400000000  0.1174989600000000   0.0000000000000000  0.4350927400000000  0.3825010400000000   0.5000000000000000  0.0649072600000000  0.6174989600000000   0.0000000000000000  0.2539913600000000  0.7500000000000000   0.5000000000000000  0.2460086400000000  0.2500000000000000   0.5000000000000000  0.3189160300000000  0.9283313500000000   0.0000000000000000  0.1810839700000000  0.0716686500000000   0.0000000000000000  0.1810839700000000  0.4283313500000000   0.5000000000000000  0.3189160300000000  0.5716686500000000   0.0000000000000000  0.5649072600000000  0.8825010400000000   0.5000000000000000  0.9350927400000000  0.1174989600000000   0.5000000000000000  0.9350927400000000  0.3825010400000000   0.0000000000000000  0.5649072600000000  0.6174989600000000   0.5000000000000000  0.7539913600000000  0.7500000000000000   0.0000000000000000  0.7460086400000000  0.2500000000000000   0.0000000000000000  0.8189160300000000  0.9283313500000000   0.5000000000000000  0.6810839700000000  0.0716686500000000   0.5000000000000000  0.6810839700000000  0.4283313500000000   0.0000000000000000  0.8189160300000000  0.5716686500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     1 0.000 0.000 0.000