# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/78fda3a9-22e6-4e8b-881a-2326cc97d05e/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 Ca(AlS2)2 / Fddd (70) / materials id 14422](https://mdr.nims.go.jp/datasets/f131653d-f4f1-4882-b8ef-10fc479e288d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c> 128</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</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 = 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/POSCAR-unitcell Al S Ca   1.0    12.0010020599999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   19.8135287399999989    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.9269066600000002 Al S Ca  64 128  32Direct   0.9980514900000000  0.1360650700000000  0.8743872000000000   0.4980514900000000  0.8639349300000000  0.6256128000000001   0.5019485100000001  0.1360650700000000  0.6256128000000001   0.5019485100000001  0.3639349300000000  0.8743872000000000   0.2519485100000000  0.1139349300000000  0.3756128000000000   0.7519485100000000  0.3860650700000000  0.6243871999999999   0.7480514899999999  0.1139349300000000  0.6243871999999999   0.7480514899999999  0.8860650700000000  0.3756128000000000   0.0408335600000000  0.8210813900000000  0.3751487600000000   0.0408335600000000  0.1789186100000000  0.6248512399999999   0.4591664400000000  0.3210813900000000  0.6248512399999999   0.9591664400000000  0.1789186100000000  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0.5000000000000000vasp-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     2     1     1 0.000 0.000 0.000