# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a2649228-2e7b-44a9-8653-0d34db5a8f69/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 Cs2ZrSe3 / Cmcm (63) / materials id 9856](https://mdr.nims.go.jp/datasets/3b7ad039-4022-429f-80ee-bc827392a296)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 298.867400     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 = 298.867400     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 Se Zr Cs   1.0    13.0326485699999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.4276537800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.0693056399999996 Se Zr Cs  12   4   8Direct   0.0000000000000000  0.6548537400000001  0.7500000000000000   0.0000000000000000  0.3451462600000000  0.2500000000000000   0.6383803200000000  0.5000000000000000  0.5000000000000000   0.6383803200000000  0.5000000000000000  0.0000000000000000   0.3616196800000000  0.5000000000000000  0.5000000000000000   0.3616196800000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.1548537400000000  0.7500000000000000   0.5000000000000000  0.8451462600000000  0.2500000000000000   0.1383803200000000  0.0000000000000000  0.5000000000000000   0.1383803200000000  0.0000000000000000  0.0000000000000000   0.8616196800000000  0.0000000000000000  0.5000000000000000   0.8616196800000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0825145500000000  0.2500000000000000   0.0000000000000000  0.9174854500000000  0.7500000000000000   0.5000000000000000  0.5825145500000000  0.2500000000000000   0.5000000000000000  0.4174854500000000  0.7500000000000000   0.1547025300000000  0.6637487900000000  0.2500000000000000   0.8452974700000000  0.3362512100000000  0.7500000000000000   0.1547025300000000  0.3362512100000000  0.7500000000000000   0.8452974700000000  0.6637487900000000  0.2500000000000000   0.6547025300000000  0.1637487900000000  0.2500000000000000   0.3452974700000000  0.8362512100000000  0.7500000000000000   0.6547025300000000  0.8362512100000000  0.7500000000000000   0.3452974700000000  0.1637487900000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.867400     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     1     2     3 0.000 0.000 0.000