# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c1426de2-96ea-4a7c-8d2e-b003d30117ad/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 CsTeF5 / Pnma (62) / materials id 541628](https://mdr.nims.go.jp/datasets/1699f809-ebad-4a41-a358-852147fb67cc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  80</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Te F   1.0    10.4674153200000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.4279012000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2293063899999996 Cs Te F   4   4  20Direct   0.1681501600000000  0.2500000000000000  0.6294483900000001   0.8318498400000001  0.7500000000000000  0.3705516100000000   0.3318498400000000  0.7500000000000000  0.1294483900000000   0.6681501599999999  0.2500000000000000  0.8705516100000000   0.0668160100000000  0.2500000000000000  0.1345386100000000   0.9331839900000000  0.7500000000000000  0.8654613900000000   0.4331839900000000  0.7500000000000000  0.6345386100000000   0.5668160099999999  0.2500000000000000  0.3654613900000000   0.1317037000000000  0.0358189400000000  0.9749531400000000   0.8682963000000000  0.5358189400000000  0.0250468600000000   0.3682963000000000  0.9641810600000000  0.4749531400000000   0.6317037000000000  0.4641810600000000  0.5250468600000000   0.8682963000000000  0.9641810600000000  0.0250468600000000   0.1317037000000000  0.4641810600000000  0.9749531400000000   0.6317037000000000  0.0358189400000000  0.5250468600000000   0.3682963000000000  0.5358189400000000  0.4749531400000000   0.0668374800000000  0.0318482500000000  0.3069776500000000   0.9331625200000000  0.5318482500000000  0.6930223500000000   0.4331625200000000  0.9681517500000000  0.8069776500000000   0.5668374800000000  0.4681517500000000  0.1930223500000000   0.9331625200000000  0.9681517500000000  0.6930223500000000   0.0668374800000000  0.4681517500000000  0.3069776500000000   0.5668374800000000  0.0318482500000000  0.1930223500000000   0.4331625200000000  0.5318482500000000  0.8069776500000000   0.2443997200000000  0.2500000000000000  0.1887523400000000   0.7556002800000000  0.7500000000000000  0.8112476600000000   0.2556002800000000  0.7500000000000000  0.6887523400000000   0.7443997200000000  0.2500000000000000  0.3112476600000000vasp-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     2     3     2 0.000 0.000 0.000