# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c703154f-831e-40d9-a09e-b5a550c0bef9/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 CsK(ClO4)2 / R-3m (166) / materials id 554015](https://mdr.nims.go.jp/datasets/769b3101-e1da-409b-ba1c-6cd7b0a12cff)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  12</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  96</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/POSCAR-unitcell Cs K Cl O   1.0     5.6978046500000001    0.0000000000000000    0.0000000000000000    -2.8489023300000000    4.9344435600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   22.1563115699999997 Cs K Cl O   3   3   6  24Direct   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.9306605100000001   0.0000000000000000  0.0000000000000000  0.7360061600000001   0.0000000000000000  0.0000000000000000  0.2639938400000000   0.6666666700000000  0.3333333300000000  0.0693394900000000   0.6666666700000000  0.3333333300000000  0.5973271700000000   0.3333333300000000  0.6666666700000000  0.4026728300000000   0.1389875100000000  0.8610124900000000  0.7583994800000000   0.0000000000000000  0.0000000000000000  0.6704323599999999   0.1943458300000000  0.8056541699999999  0.9082671900000000   0.7220249999999999  0.8610124900000000  0.7583994800000000   0.6113083400000000  0.8056541699999999  0.9082671900000000   0.1943458300000000  0.3886916600000000  0.9082671900000000   0.3333333300000000  0.6666666700000000  0.9962343100000000   0.1389875100000000  0.2779750000000000  0.7583994800000000   0.8056541699999999  0.1943458300000000  0.0917328100000000   0.6666666700000000  0.3333333300000000  0.0037656900000000   0.8610124900000000  0.1389875100000000  0.2416005200000000   0.3886916600000000  0.1943458300000000  0.0917328100000000   0.2779750000000000  0.1389875100000000  0.2416005200000000   0.8610124900000000  0.7220249999999999  0.2416005200000000   0.0000000000000000  0.0000000000000000  0.3295676400000000   0.8056541699999999  0.6113083400000000  0.0917328100000000   0.4723208400000000  0.5276791599999999  0.4250661400000000   0.3333333300000000  0.6666666700000000  0.3370990200000000   0.5276791599999999  0.4723208400000000  0.5749338600000000   0.0553583300000000  0.5276791599999999  0.4250661400000000   0.9446416700000000  0.4723208400000000  0.5749338600000000   0.5276791599999999  0.0553583300000000  0.5749338600000000   0.6666666700000000  0.3333333300000000  0.6629009800000000   0.4723208400000000  0.9446416700000000  0.4250661400000000vasp-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     4     4     1 0.000 0.000 0.000