# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4fe786bd-f701-413d-a33d-db9311cf0e5a/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 Cs2SeO4 / Pnma (62) / materials id 562442](https://mdr.nims.go.jp/datasets/9b67845b-8bc0-41f7-8b93-5d27dd835ef7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 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>  32</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>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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 Se O   1.0     8.3471685900000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.3956221800000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2305964300000003 Cs Se O   8   4  16Direct   0.1726148800000000  0.7500000000000000  0.0895006100000000   0.9896847600000001  0.7500000000000000  0.7031627800000000   0.0103152400000000  0.2500000000000000  0.2968372200000000   0.5103152399999999  0.2500000000000000  0.2031627800000000   0.4896847600000000  0.7500000000000000  0.7968372200000000   0.8273851200000000  0.2500000000000000  0.9104993900000000   0.6726148800000000  0.7500000000000000  0.4104993900000000   0.3273851200000000  0.2500000000000000  0.5895006100000000   0.2668854800000000  0.2500000000000000  0.9195958200000000   0.7331145200000000  0.7500000000000000  0.0804041800000000   0.2331145200000000  0.7500000000000000  0.4195958200000000   0.7668854800000000  0.2500000000000000  0.5804041799999999   0.5337600499999999  0.7500000000000000  0.0842752100000000   0.6966480700000000  0.4633266900000000  0.6487362200000000   0.1966480700000000  0.0366733100000000  0.8512637800000000   0.7000695000000000  0.2500000000000000  0.4397962600000000   0.0337600500000000  0.7500000000000000  0.4157247900000000   0.8033519300000000  0.5366733100000001  0.1487362200000000   0.8033519300000000  0.9633266900000000  0.1487362200000000   0.3033519300000000  0.9633266900000000  0.3512637800000000   0.2999305000000000  0.7500000000000000  0.5602037400000000   0.1966480700000000  0.4633266900000000  0.8512637800000000   0.6966480700000000  0.0366733100000000  0.6487362200000000   0.2000695000000000  0.2500000000000000  0.0602037400000000   0.9662399500000000  0.2500000000000000  0.5842752099999999   0.7999305000000000  0.7500000000000000  0.9397962600000000   0.3033519300000000  0.5366733100000001  0.3512637800000000   0.4662399500000000  0.2500000000000000  0.9157247900000000vasp-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