# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a58de98b-8007-4462-9c91-1b50726fe6e3/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 CsSi / I4_1/acd (142) / materials id 866482](https://mdr.nims.go.jp/datasets/41fa67a7-d275-476d-8233-8de503e7fdef)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  32</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 318.948500     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 Si   1.0    11.1864343300000009    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.1864343300000009    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.1893624400000000 Cs Si  32  32Direct   0.8587356800000000  0.2500000000000000  0.3750000000000000   0.1412643200000000  0.7500000000000000  0.3750000000000000   0.7500000000000000  0.3587356800000000  0.6250000000000000   0.2500000000000000  0.6412643200000000  0.6250000000000000   0.7500000000000000  0.8587356800000000  0.6250000000000000   0.2500000000000000  0.1412643200000000  0.6250000000000000   0.8587356800000000  0.7500000000000000  0.8750000000000000   0.6412643200000000  0.7500000000000000  0.3750000000000000   0.8797445500000000  0.6202554499999999  0.5000000000000000   0.1202554500000000  0.3797445500000000  0.5000000000000000   0.6202554499999999  0.6202554499999999  0.7500000000000000   0.3797445500000000  0.3797445500000000  0.7500000000000000   0.1202554500000000  0.8797445500000000  0.7500000000000000   0.8797445500000000  0.1202554500000000  0.7500000000000000   0.3797445500000000  0.8797445500000000  0.5000000000000000   0.6202554499999999  0.1202554500000000  0.5000000000000000   0.3587356800000000  0.7500000000000000  0.8750000000000000   0.6412643200000000  0.2500000000000000  0.8750000000000000   0.2500000000000000  0.8587356800000000  0.1250000000000000   0.7500000000000000  0.1412643200000000  0.1250000000000000   0.2500000000000000  0.3587356800000000  0.1250000000000000   0.7500000000000000  0.6412643200000000  0.1250000000000000   0.3587356800000000  0.2500000000000000  0.3750000000000000   0.1412643200000000  0.2500000000000000  0.8750000000000000   0.3797445500000000  0.1202554500000000  0.0000000000000000   0.6202554499999999  0.8797445500000000  0.0000000000000000   0.1202554500000000  0.1202554500000000  0.2500000000000000   0.8797445500000000  0.8797445500000000  0.2500000000000000   0.6202554499999999  0.3797445500000000  0.2500000000000000   0.3797445500000000  0.6202554499999999  0.2500000000000000   0.8797445500000000  0.3797445500000000  0.0000000000000000   0.1202554500000000  0.6202554499999999  0.0000000000000000   0.0922719300000000  0.5570248700000000  0.7968987500000000   0.9077280700000000  0.4429751300000000  0.7968987500000000   0.4077280700000000  0.5570248700000000  0.4531012500000000   0.5922719300000000  0.4429751300000000  0.4531012500000000   0.5570248700000000  0.0922719300000000  0.7031012500000000   0.4429751300000000  0.9077280700000000  0.7031012500000000   0.0570248700000000  0.9077280700000000  0.5468987500000000   0.9429751300000000  0.0922719300000000  0.5468987500000000   0.9077280700000000  0.9429751300000000  0.4531012500000000   0.0922719300000000  0.0570248700000000  0.4531012500000000   0.5922719300000000  0.9429751300000000  0.7968987500000000   0.4077280700000000  0.0570248700000000  0.7968987500000000   0.4429751300000000  0.4077280700000000  0.5468987500000000   0.5570248700000000  0.5922719300000000  0.5468987500000000   0.9429751300000000  0.5922719300000000  0.7031012500000000   0.0570248700000000  0.4077280700000000  0.7031012500000000   0.5922719300000000  0.0570248700000000  0.2968987500000000   0.4077280700000000  0.9429751300000000  0.2968987500000000   0.9077280700000000  0.0570248700000000  0.9531012500000000   0.0922719300000000  0.9429751300000000  0.9531012500000000   0.0570248700000000  0.5922719300000000  0.2031012500000000   0.9429751300000000  0.4077280700000000  0.2031012500000000   0.5570248700000000  0.4077280700000000  0.0468987500000000   0.4429751300000000  0.5922719300000000  0.0468987500000000   0.4077280700000000  0.4429751300000000  0.9531012500000000   0.5922719300000000  0.5570248700000000  0.9531012500000000   0.0922719300000000  0.4429751300000000  0.2968987500000000   0.9077280700000000  0.5570248700000000  0.2968987500000000   0.9429751300000000  0.9077280700000000  0.0468987500000000   0.0570248700000000  0.0922719300000000  0.0468987500000000   0.4429751300000000  0.0922719300000000  0.2031012500000000   0.5570248700000000  0.9077280700000000  0.2031012500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 318.948500     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