# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ecb7d967-ba43-465a-898a-26e1c099a8d0/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 CaAl2Si(HO2)4 / I4_1/a (88) / materials id 643941](https://mdr.nims.go.jp/datasets/de5d6686-4c9b-4cc5-b6f2-00cb499bccff)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   4</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Ca Al Si H O   1.0     4.9304411699999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.9304411699999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   23.1760423300000014 Ca Al Si H O   4   8   4  16  32Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.6591311300000000   0.5000000000000000  0.0000000000000000  0.4091311300000000   0.0000000000000000  0.5000000000000000  0.5908688700000000   0.5000000000000000  0.5000000000000000  0.8408688700000000   0.5000000000000000  0.5000000000000000  0.1591311300000000   0.0000000000000000  0.5000000000000000  0.9091311300000000   0.5000000000000000  0.0000000000000000  0.0908688700000000   0.0000000000000000  0.0000000000000000  0.3408688700000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.6126171000000000  0.3108470300000000  0.6596789000000001   0.3873829000000000  0.6891529700000000  0.6596789000000001   0.8108470300000000  0.3873829000000000  0.4096789000000000   0.1891529700000000  0.6126171000000000  0.4096789000000000   0.3873829000000000  0.1891529700000000  0.5903210999999999   0.6126171000000000  0.8108470300000000  0.5903210999999999   0.1891529700000000  0.1126171000000000  0.8403210999999999   0.8108470300000000  0.8873829000000000  0.8403210999999999   0.1126171000000000  0.8108470300000000  0.1596789000000000   0.8873829000000000  0.1891529700000000  0.1596789000000000   0.3108470300000000  0.8873829000000000  0.9096789000000000   0.6891529700000000  0.1126171000000000  0.9096789000000000   0.8873829000000000  0.6891529700000000  0.0903211000000000   0.1126171000000000  0.3108470300000000  0.0903211000000000   0.6891529700000000  0.6126171000000000  0.3403211000000000   0.3108470300000000  0.3873829000000000  0.3403211000000000   0.3637210500000000  0.2558469000000000  0.4612511500000000   0.6362789500000000  0.7441531000000000  0.4612511500000000   0.2558469000000000  0.1362789500000000  0.7112511500000001   0.7441531000000000  0.8637210500000000  0.7112511500000001   0.6362789500000000  0.2441531000000000  0.7887488499999999   0.3637210500000000  0.7558469000000000  0.7887488499999999   0.7441531000000000  0.3637210500000000  0.5387488499999999   0.2558469000000000  0.6362789500000000  0.5387488499999999   0.8094735700000000  0.3294491100000000  0.6554457600000000   0.1905264300000000  0.6705508900000000  0.6554457600000000   0.8294491100000000  0.1905264300000000  0.4054457600000000   0.1705508900000000  0.8094735700000000  0.4054457600000000   0.1905264300000000  0.1705508900000000  0.5945542400000000   0.8094735700000000  0.8294491100000000  0.5945542400000000   0.1705508900000000  0.3094735700000000  0.8445542400000000   0.8294491100000000  0.6905264300000000  0.8445542400000000   0.8637210500000000  0.7558469000000000  0.9612511500000001   0.1362789500000000  0.2441531000000000  0.9612511500000001   0.7558469000000000  0.6362789500000000  0.2112511500000000   0.2441531000000000  0.3637210500000000  0.2112511500000000   0.1362789500000000  0.7441531000000000  0.2887488500000000   0.8637210500000000  0.2558469000000000  0.2887488500000000   0.2441531000000000  0.8637210500000000  0.0387488500000000   0.7558469000000000  0.1362789500000000  0.0387488500000000   0.3094735700000000  0.8294491100000000  0.1554457600000000   0.6905264300000000  0.1705508900000000  0.1554457600000000   0.3294491100000000  0.6905264300000000  0.9054457600000000   0.6705508900000000  0.3094735700000000  0.9054457600000000   0.6905264300000000  0.6705508900000000  0.0945542400000000   0.3094735700000000  0.3294491100000000  0.0945542400000000   0.6705508900000000  0.8094735700000000  0.3445542400000000   0.3294491100000000  0.1905264300000000  0.3445542400000000vasp-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     4     4     1 0.000 0.000 0.000