# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5b5394e1-2cd6-4e7e-8121-5c6831acd7c9/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 CsSn2Cl5 / I4/mcm (140) / materials id 30164](https://mdr.nims.go.jp/datasets/a78cfa06-7a30-4345-a5ad-65993f908619)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  16</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 = 341.213600     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 Cl Sn Cs   1.0     7.9015720900000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9015720900000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.0383703799999999 Cl Sn Cs  20   8   4Direct   0.8386334900000000  0.3386334900000000  0.3772831500000000   0.3386334900000000  0.8386334900000000  0.1227168500000000   0.6613665100000000  0.1613665100000000  0.1227168500000000   0.1613665100000000  0.3386334900000000  0.1227168500000000   0.8386334900000000  0.6613665100000000  0.1227168500000000   0.3386334900000000  0.1613665100000000  0.3772831500000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.1613665100000000  0.6613665100000000  0.3772831500000000   0.6613665100000000  0.8386334900000000  0.3772831500000000   0.3386334900000000  0.8386334900000000  0.8772831500000000   0.8386334900000000  0.3386334900000000  0.6227168500000000   0.1613665100000000  0.6613665100000000  0.6227168500000000   0.6613665100000000  0.8386334900000000  0.6227168500000000   0.3386334900000000  0.1613665100000000  0.6227168500000000   0.8386334900000000  0.6613665100000000  0.8772831500000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6613665100000000  0.1613665100000000  0.8772831500000000   0.1613665100000000  0.3386334900000000  0.8772831500000000   0.1710087400000000  0.6710087400000000  0.0000000000000000   0.6710087400000000  0.8289912600000000  0.0000000000000000   0.8289912600000000  0.6710087400000000  0.5000000000000000   0.3289912600000000  0.8289912600000000  0.5000000000000000   0.6710087400000000  0.1710087400000000  0.5000000000000000   0.1710087400000000  0.3289912600000000  0.5000000000000000   0.3289912600000000  0.1710087400000000  0.0000000000000000   0.8289912600000000  0.3289912600000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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