# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8268299d-8ce6-487a-8f98-ae97c38d1cbc/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 Ca4Al6SO12 / I-43m (217) / materials id 8876](https://mdr.nims.go.jp/datasets/b63abdbe-9ab5-4df4-991d-2ce64b4464f8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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 Ca   1.0     9.0122452400000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.0122452400000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0122452400000004 O Al S Ca  24  12   2   8Direct   0.9220581999999999  0.3546431900000000  0.3546431900000000   0.3546431900000000  0.9220581999999999  0.3546431900000000   0.4220582000000000  0.1453568100000000  0.1453568100000000   0.1453568100000000  0.1453568100000000  0.4220582000000000   0.1453568100000000  0.8546431900000000  0.5779418000000001   0.5779418000000001  0.8546431900000000  0.1453568100000000   0.1453568100000000  0.4220582000000000  0.1453568100000000   0.3546431900000000  0.0779418000000000  0.6453568100000000   0.6453568100000000  0.0779418000000000  0.3546431900000000   0.8546431900000000  0.1453568100000000  0.5779418000000001   0.3546431900000000  0.3546431900000000  0.9220581999999999   0.5779418000000001  0.1453568100000000  0.8546431900000000   0.4220582000000000  0.8546431900000000  0.8546431900000000   0.8546431900000000  0.4220582000000000  0.8546431900000000   0.9220581999999999  0.6453568100000000  0.6453568100000000   0.6453568100000000  0.6453568100000000  0.9220581999999999   0.6453568100000000  0.3546431900000000  0.0779418000000000   0.0779418000000000  0.3546431900000000  0.6453568100000000   0.6453568100000000  0.9220581999999999  0.6453568100000000   0.8546431900000000  0.5779418000000001  0.1453568100000000   0.1453568100000000  0.5779418000000001  0.8546431900000000   0.3546431900000000  0.6453568100000000  0.0779418000000000   0.8546431900000000  0.8546431900000000  0.4220582000000000   0.0779418000000000  0.6453568100000000  0.3546431900000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.1762625100000000  0.8237374900000000  0.8237374900000000   0.3237374900000000  0.3237374900000000  0.6762625099999999   0.3237374900000000  0.6762625099999999  0.3237374900000000   0.1762625100000000  0.1762625100000000  0.1762625100000000   0.6762625099999999  0.3237374900000000  0.3237374900000000   0.8237374900000000  0.8237374900000000  0.1762625100000000   0.8237374900000000  0.1762625100000000  0.8237374900000000   0.6762625099999999  0.6762625099999999  0.6762625099999999vasp-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