# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/18cd9203-3ea9-4865-b1c8-d523bc95b9d7/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 Sr4Al6SO16 / I-43m (217) / materials id 14161](https://mdr.nims.go.jp/datasets/912848a9-1dc2-4853-b350-d12ca1d3e7f7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   2</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 O Al S Sr   1.0     9.3299098399999991    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.3299098399999991    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3299098399999991 O Al S Sr  32  12   2   8Direct   0.8474184600000000  0.1525815400000000  0.5501980700000000   0.3474184600000000  0.3474184600000000  0.9498019300000000   0.1525815400000000  0.8474184600000000  0.5501980700000000   0.1525815400000000  0.4498019300000000  0.1525815400000000   0.4498019300000000  0.1525815400000000  0.1525815400000000   0.0501980700000000  0.3474184600000000  0.6525815400000000   0.3474184600000000  0.9498019300000000  0.3474184600000000   0.0501980700000000  0.6525815400000000  0.3474184600000000   0.6525815400000000  0.0501980700000000  0.3474184600000000   0.9498019300000000  0.3474184600000000  0.3474184600000000   0.3474184600000000  0.0501980700000000  0.6525815400000000   0.4077660600000000  0.4077660600000000  0.4077660600000000   0.0922339400000000  0.0922339400000000  0.9077660600000000   0.9077660600000000  0.0922339400000000  0.0922339400000000   0.0922339400000000  0.9077660600000000  0.0922339400000000   0.1525815400000000  0.1525815400000000  0.4498019300000000   0.3474184600000000  0.6525815400000000  0.0501980700000000   0.8474184600000000  0.8474184600000000  0.4498019300000000   0.6525815400000000  0.3474184600000000  0.0501980700000000   0.6525815400000000  0.9498019300000000  0.6525815400000000   0.9498019300000000  0.6525815400000000  0.6525815400000000   0.5501980700000000  0.8474184600000000  0.1525815400000000   0.8474184600000000  0.4498019300000000  0.8474184600000000   0.5501980700000000  0.1525815400000000  0.8474184600000000   0.1525815400000000  0.5501980700000000  0.8474184600000000   0.4498019300000000  0.8474184600000000  0.8474184600000000   0.8474184600000000  0.5501980700000000  0.1525815400000000   0.9077660600000000  0.9077660600000000  0.9077660600000000   0.5922339400000001  0.5922339400000001  0.4077660600000000   0.4077660600000000  0.5922339400000001  0.5922339400000001   0.5922339400000001  0.4077660600000000  0.5922339400000001   0.6525815400000000  0.6525815400000000  0.9498019300000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6942736500000000  0.3057263500000000  0.3057263500000000   0.3057263500000000  0.6942736500000000  0.3057263500000000   0.3057263500000000  0.3057263500000000  0.6942736500000000   0.1942736500000000  0.1942736500000000  0.1942736500000000   0.1942736500000000  0.8057263500000000  0.8057263500000000   0.8057263500000000  0.1942736500000000  0.8057263500000000   0.8057263500000000  0.8057263500000000  0.1942736500000000   0.6942736500000000  0.6942736500000000  0.6942736500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     2 0.000 0.000 0.000