# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a5435905-7d4e-4d58-9248-b0a954964d8f/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 CaAlSiHO5 / P2_12_12_1 (19) / materials id 24402](https://mdr.nims.go.jp/datasets/0b41a90d-d25d-416c-bf6b-2c7ebe5f33c9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</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 H O Al Si Ca   1.0     5.6845601099999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.0196512799999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5248207899999997 H O Al Si Ca   4  20   4   4   4Direct   0.9785772200000000  0.9703338100000000  0.4953192300000000   0.4785772200000000  0.5296661899999999  0.5046807700000000   0.0214227800000000  0.4703338100000000  0.0046807700000000   0.5214227800000000  0.0296661900000000  0.9953192300000000   0.9950910700000000  0.1021878200000000  0.4359144200000000   0.4950910700000000  0.3978121800000000  0.5640855800000000   0.0049089300000000  0.6021878199999999  0.0640855800000000   0.5049089300000000  0.8978121800000000  0.9359144200000000   0.2566930700000000  0.8866914900000000  0.1941693800000000   0.7566930700000000  0.6133085100000000  0.8058306200000001   0.7433069299999999  0.3866914900000000  0.3058306200000000   0.2433069300000000  0.1133085100000000  0.6941693799999999   0.9894773500000000  0.9294805700000000  0.9306071000000000   0.4894773500000000  0.5705194300000000  0.0693929000000000   0.0105226500000000  0.4294805700000000  0.5693929000000000   0.5105226500000000  0.0705194300000000  0.4306071000000000   0.0748506100000000  0.2909882200000000  0.9347320500000000   0.5748506099999999  0.2090117800000000  0.0652679500000000   0.9251493900000000  0.7909882200000000  0.5652679500000000   0.4251493900000000  0.7090117800000000  0.4347320500000000   0.7658063900000001  0.1493289500000000  0.7116323500000000   0.2658063900000000  0.3506710500000000  0.2883676500000000   0.2341936100000000  0.6493289500000000  0.7883676500000000   0.7341936099999999  0.8506710500000000  0.2116323500000000   0.7441898300000001  0.7393640600000000  0.0044447300000000   0.2441898300000000  0.7606359400000000  0.9955552700000000   0.7558101699999999  0.2606359400000000  0.5044447300000000   0.2558101700000000  0.2393640600000000  0.4955552700000000   0.4880265500000000  0.8788519700000000  0.3113269100000000   0.5119734500000002  0.3788519700000000  0.1886730900000000   0.9880265499999999  0.6211480300000001  0.6886730900000000   0.0119734500000000  0.1211480300000000  0.8113269100000000   0.9710959100000000  0.1356453700000000  0.1665530300000000   0.4710959100000000  0.3643546300000000  0.8334469700000000   0.0289040900000000  0.6356453700000000  0.3334469700000000   0.5289040899999999  0.8643546300000000  0.6665530300000000vasp-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     3     3     2 0.000 0.000 0.000