# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9e4b299f-2210-4542-873d-4e643055fae6/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 Cs3TaO8 / I-42m (121) / materials id 561942](https://mdr.nims.go.jp/datasets/afcbb280-c763-44a9-82b0-61e53763e237)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>   8</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 Cs Ta O   1.0     7.3782126000000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3782126000000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.1971419599999997 Cs Ta O   6   2  16Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8697297200000000  0.1302702800000000  0.1804465700000000   0.3028522700000000  0.3028522700000000  0.4809055700000000   0.3697297200000000  0.3697297200000000  0.3195534300000000   0.1302702800000000  0.8697297200000000  0.1804465700000000   0.1302702800000000  0.1302702800000000  0.8195534300000000   0.1971477300000000  0.1971477300000000  0.9809055700000000   0.6971477300000000  0.3028522700000000  0.5190944300000000   0.3028522700000000  0.6971477300000000  0.5190944300000000   0.3697297200000000  0.6302702800000000  0.6804465700000000   0.8028522700000000  0.8028522700000000  0.9809055700000000   0.8697297200000000  0.8697297200000000  0.8195534300000000   0.6302702800000000  0.3697297200000000  0.6804465700000000   0.6302702800000000  0.6302702800000000  0.3195534300000000   0.6971477300000000  0.6971477300000000  0.4809055700000000   0.1971477300000000  0.8028522700000000  0.0190944300000000   0.8028522700000000  0.1971477300000000  0.0190944300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     3     2 0.000 0.000 0.000