# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ee4687f5-8d6e-4db6-b131-0b8a1e990320/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 Ca4Al6SO16 / I-43m (217) / materials id 14150](https://mdr.nims.go.jp/datasets/7151d5d0-7af7-4493-a404-c45b0a3351bc)

## 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>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     9.0782652600000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.0782652600000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0782652600000002 O Al S Ca  32  12   2   8Direct   0.6458990499999999  0.3541009500000000  0.9260343600000001   0.3541009500000000  0.3541009500000000  0.0739656400000000   0.8541009500000000  0.1458990500000000  0.4260343600000000   0.9260343600000001  0.6458990499999999  0.3541009500000000   0.1458990500000000  0.4260343600000000  0.8541009500000000   0.3541009500000000  0.0739656400000000  0.3541009500000000   0.4260343600000000  0.8541009500000000  0.1458990500000000   0.1458990500000000  0.5739656399999999  0.1458990500000000   0.5739656399999999  0.1458990500000000  0.1458990500000000   0.3541009500000000  0.9260343600000001  0.6458990499999999   0.0739656400000000  0.3541009500000000  0.3541009500000000   0.4053604700000000  0.4053604700000000  0.5946395300000000   0.0946395300000000  0.0946395300000000  0.0946395300000000   0.5946395300000000  0.4053604700000000  0.4053604700000000   0.4053604700000000  0.5946395300000000  0.4053604700000000   0.1458990500000000  0.1458990500000000  0.5739656399999999   0.1458990500000000  0.8541009500000000  0.4260343600000000   0.8541009500000000  0.8541009500000000  0.5739656399999999   0.3541009500000000  0.6458990499999999  0.9260343600000001   0.4260343600000000  0.1458990500000000  0.8541009500000000   0.6458990499999999  0.9260343600000001  0.3541009500000000   0.8541009500000000  0.5739656399999999  0.8541009500000000   0.9260343600000001  0.3541009500000000  0.6458990499999999   0.6458990499999999  0.0739656400000000  0.6458990499999999   0.0739656400000000  0.6458990499999999  0.6458990499999999   0.8541009500000000  0.4260343600000000  0.1458990500000000   0.5739656399999999  0.8541009500000000  0.8541009500000000   0.9053604700000000  0.9053604700000000  0.0946395300000000   0.5946395300000000  0.5946395300000000  0.5946395300000000   0.0946395300000000  0.9053604700000000  0.9053604700000000   0.9053604700000000  0.0946395300000000  0.9053604700000000   0.6458990499999999  0.6458990499999999  0.0739656400000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8139110400000000  0.1860889600000000  0.1860889600000000   0.1860889600000000  0.8139110400000000  0.1860889600000000   0.3139110400000000  0.3139110400000000  0.3139110400000000   0.1860889600000000  0.1860889600000000  0.8139110400000000   0.3139110400000000  0.6860889600000000  0.6860889600000000   0.6860889600000000  0.3139110400000000  0.6860889600000000   0.8139110400000000  0.8139110400000000  0.8139110400000000   0.6860889600000000  0.6860889600000000  0.3139110400000000vasp-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