# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d4feb02f-6f57-4f8f-b444-f77a43046bc8/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 CsLaZr6FeCl18 / P-31c (163) / materials id 569543](https://mdr.nims.go.jp/datasets/26e6ab67-fbc5-4c49-886c-c6ebc6f9d02e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   2</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>   2</c><c>Fe</c><c>     55.84700000</c><c>     14.00000000</c><c>  PAW_PBE Fe_pv 02Aug2007               </c></rc>    <rc><c>  36</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 381.209400     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 La Zr Fe Cl   1.0     9.6187012500000009    0.0000000000000000    0.0000000000000000    -4.8093506300000000    8.3300396299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.3345651499999995 Cs La Zr Fe Cl   2   2  12   2  36Direct   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.2223916400000000  0.1791649800000000  0.9246067500000000   0.0432266500000000  0.2223916400000000  0.0753932500000000   0.7776083600000000  0.8208350200000000  0.0753932500000000   0.2223916400000000  0.0432266500000000  0.5753932500000001   0.1791649800000000  0.9567733500000000  0.0753932500000000   0.8208350200000000  0.0432266500000000  0.9246067500000000   0.9567733500000000  0.7776083600000000  0.9246067500000000   0.8208350200000000  0.7776083600000000  0.5753932500000001   0.0432266500000000  0.8208350200000000  0.4246067500000000   0.1791649800000000  0.2223916400000000  0.4246067500000000   0.9567733500000000  0.1791649800000000  0.5753932500000001   0.7776083600000000  0.9567733500000000  0.4246067500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.8099097000000000  0.0452574700000000  0.1598314600000000   0.5763958400000000  0.7215751900000000  0.5005143900000000   0.4575124700000000  0.3810549600000000  0.8370244200000000   0.9235425000000000  0.5424875300000001  0.8370244200000000   0.0764575000000000  0.6189450400000001  0.3370244200000000   0.7646522300000000  0.8099097000000000  0.8401685400000000   0.8548206500000000  0.2784248100000000  0.0005143900000000   0.5763958400000000  0.8548206500000000  0.9994856100000000   0.2784248100000000  0.8548206500000000  0.5005143900000000   0.7646522300000000  0.9547425300000000  0.6598314599999999   0.6189450400000001  0.0764575000000000  0.8370244200000000   0.9547425300000000  0.7646522300000000  0.1598314600000000   0.1451793500000000  0.7215751900000000  0.9994856100000000   0.1900903000000000  0.2353477700000000  0.6598314599999999   0.4575124700000000  0.0764575000000000  0.6629755800000000   0.0452574700000000  0.2353477700000000  0.8401685400000000   0.2784248100000000  0.4236041600000000  0.9994856100000000   0.2353477700000000  0.1900903000000000  0.1598314600000000   0.1900903000000000  0.9547425300000000  0.8401685400000000   0.3810549600000000  0.4575124700000000  0.3370244200000000   0.1451793500000000  0.4236041600000000  0.5005143900000000   0.2353477700000000  0.0452574700000000  0.3401685400000000   0.8548206500000000  0.5763958400000000  0.4994856100000000   0.6189450400000001  0.5424875300000001  0.6629755800000000   0.4236041600000000  0.1451793500000000  0.0005143900000000   0.9547425300000000  0.1900903000000000  0.3401685400000000   0.7215751900000000  0.1451793500000000  0.4994856100000000   0.5424875300000001  0.9235425000000000  0.3370244200000000   0.0452574700000000  0.8099097000000000  0.6598314599999999   0.4236041600000000  0.2784248100000000  0.4994856100000000   0.8099097000000000  0.7646522300000000  0.3401685400000000   0.3810549600000000  0.9235425000000000  0.1629755800000000   0.5424875300000001  0.6189450400000001  0.1629755800000000   0.0764575000000000  0.4575124700000000  0.1629755800000000   0.9235425000000000  0.3810549600000000  0.6629755800000000   0.7215751900000000  0.5763958400000000  0.0005143900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 381.209400     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     1 0.000 0.000 0.000