# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/408132cf-ffb8-4711-8d21-8d09389c8dcf/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 CsSmSiS4 / P2_12_12_1 (19) / materials id 561635](https://mdr.nims.go.jp/datasets/c8fcbf51-c380-420f-9fbe-39a1c459b395)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </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 Cs Sm Si S   1.0     6.3688431000000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.6580758099999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.5936592300000001 Cs Sm Si S   4   4   4  16Direct   0.5172481799999999  0.5075836100000000  0.9675611900000000   0.9827518200000001  0.4924163900000000  0.4675611900000000   0.4827518200000000  0.0075836100000000  0.5324388099999999   0.0172481800000000  0.9924163900000000  0.0324388100000000   0.7066794300000000  0.5183218600000000  0.2279268400000000   0.2066794300000000  0.9816781400000000  0.7720731600000000   0.2933205700000000  0.0183218600000000  0.2720731600000000   0.7933205700000000  0.4816781400000000  0.7279268400000001   0.2898707700000000  0.5163526000000001  0.6660805599999999   0.7898707700000001  0.9836473999999999  0.3339194400000000   0.2101292300000000  0.4836474000000000  0.1660805600000000   0.7101292299999999  0.0163526000000000  0.8339194400000001   0.0529315700000000  0.9872288200000000  0.4060107700000000   0.1057132800000000  0.2503129600000000  0.6528927700000000   0.6153080900000000  0.0686213500000000  0.7197328300000000   0.9319351700000000  0.2496144800000000  0.8556706700000000   0.8846919100000000  0.9313786500000000  0.2197328300000000   0.8942867200000000  0.7503129600000000  0.8471072300000000   0.3942867200000000  0.7496870400000000  0.1528927700000000   0.1153080900000000  0.4313786500000000  0.2802671700000000   0.4470684300000000  0.0127711800000000  0.9060107700000000   0.0680648300000000  0.7496144800000000  0.6443293299999999   0.5529315699999999  0.5127711800000000  0.5939892300000000   0.5680648300000000  0.7503855200000000  0.3556706700000000   0.6057132800000000  0.2496870400000000  0.3471072300000000   0.4319351700000000  0.2503855200000000  0.1443293300000000   0.9470684300000000  0.4872288200000000  0.0939892300000000   0.3846919100000000  0.5686213500000000  0.7802671700000000vasp-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     3     3     1 0.000 0.000 0.000