# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/59c32e90-3308-4ecf-a504-03630be113aa/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 Cs3ZnH5 / I4/mcm (140) / materials id 643702](https://mdr.nims.go.jp/datasets/205e9960-b6ee-43d8-81f7-db1a09d0a38b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  80</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 359.739900     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 Zn H   1.0     8.0305365900000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.0305365900000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.9753861900000000 Cs Zn H  12   4  20Direct   0.3225857700000000  0.1774142300000000  0.5000000000000000   0.1774142300000000  0.3225857700000000  0.0000000000000000   0.3225857700000000  0.8225857700000000  0.0000000000000000   0.6774142300000000  0.1774142300000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.8225857700000000  0.6774142300000000  0.0000000000000000   0.6774142300000000  0.8225857700000000  0.5000000000000000   0.8225857700000000  0.3225857700000000  0.5000000000000000   0.1774142300000000  0.6774142300000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.8820095900000000  0.6179904100000000  0.3313318700000000   0.1179904100000000  0.3820095900000000  0.3313318700000000   0.3820095900000000  0.8820095900000000  0.3313318700000000   0.6179904100000000  0.1179904100000000  0.3313318700000000   0.6179904100000000  0.8820095900000000  0.1686681300000000   0.3820095900000000  0.1179904100000000  0.1686681300000000   0.1179904100000000  0.6179904100000000  0.1686681300000000   0.8820095900000000  0.3820095900000000  0.1686681300000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3820095900000000  0.1179904100000000  0.8313318700000000   0.6179904100000000  0.8820095900000000  0.8313318700000000   0.8820095900000000  0.3820095900000000  0.8313318700000000   0.1179904100000000  0.6179904100000000  0.8313318700000000   0.1179904100000000  0.3820095900000000  0.6686681300000000   0.8820095900000000  0.6179904100000000  0.6686681300000000   0.6179904100000000  0.1179904100000000  0.6686681300000000   0.3820095900000000  0.8820095900000000  0.6686681300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 359.739900     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     2     2 0.000 0.000 0.000