# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/84042cd0-5d8d-4327-af69-bfb2ec14a2c2/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 CsIn5S8 / C2/m (12) / materials id 22007](https://mdr.nims.go.jp/datasets/18960323-340b-4fd4-90ca-e509529b9ade)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  30</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>   6</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 = 336.295700     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell S In Cs   1.0    19.0017111300000003    0.0000000000000000   -0.0224391400000000     0.0000000000000000    3.8586085099999998    0.0000000000000000    -1.9217118700000000    0.0000000000000000    9.0450616000000004 S In Cs  16  10   2Direct   0.3341856200000000  0.5000000000000000  0.0136969800000000   0.4219286100000000  0.5000000000000000  0.6989343900000000   0.0780713900000000  0.0000000000000000  0.3010656100000000   0.0814717200000000  0.5000000000000000  0.6391570300000000   0.4185282800000000  0.0000000000000000  0.3608429700000000   0.2665074400000000  0.5000000000000000  0.3496495300000000   0.2334925600000000  0.0000000000000000  0.6503504700000000   0.1658143800000000  0.0000000000000000  0.9863030200000000   0.8341856200000000  0.0000000000000000  0.0136969800000000   0.9219286100000000  0.0000000000000000  0.6989343900000000   0.5780713900000001  0.5000000000000000  0.3010656100000000   0.5814717200000000  0.0000000000000000  0.6391570300000000   0.9185282800000000  0.5000000000000000  0.3608429700000000   0.7665074400000000  0.0000000000000000  0.3496495300000000   0.7334925600000000  0.5000000000000000  0.6503504700000000   0.6658143800000000  0.5000000000000000  0.9863030200000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3490811500000000  0.0000000000000000  0.5677631000000001   0.1509188500000000  0.5000000000000000  0.4322369000000000   0.2906583800000000  0.0000000000000000  0.1592751200000000   0.2093416200000000  0.5000000000000000  0.8407248800000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8490811500000000  0.5000000000000000  0.5677631000000001   0.6509188500000000  0.0000000000000000  0.4322369000000000   0.7906583800000000  0.5000000000000000  0.1592751200000000   0.7093416200000000  0.0000000000000000  0.8407248800000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     1     5     2 0.000 0.000 0.000