# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e8bc3ee0-c772-46a5-8530-8416d0872ae8/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 Al2Si(O2F)2 / Pnma (62) / materials id 6280](https://mdr.nims.go.jp/datasets/5a48f712-e97b-4c8b-8822-bf5634341270)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  32</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>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 F Al Si   1.0     8.8232054000000009    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.4214252199999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.6670571599999997 O F Al Si  16   8   8   4Direct   0.2447222500000000  0.2500000000000000  0.4580336600000000   0.9892290400000000  0.5918561099999999  0.7898363300000000   0.4892290400000000  0.9081438900000000  0.7101636700000000   0.0107709600000000  0.0918561100000000  0.2101636700000000   0.2552777500000000  0.7500000000000000  0.9580336600000000   0.5107709600000000  0.4081438900000000  0.2898363300000000   0.7447222499999999  0.2500000000000000  0.0419663400000000   0.7552777500000000  0.7500000000000000  0.5419663400000000   0.4892290400000000  0.5918561099999999  0.7101636700000000   0.0107709600000000  0.4081438900000000  0.2101636700000000   0.5107709600000000  0.0918561100000000  0.2898363300000000   0.9892290400000000  0.9081438900000000  0.7898363300000000   0.5319219100000000  0.7500000000000000  0.2044745600000000   0.9680780900000000  0.2500000000000000  0.7044745600000000   0.4680780900000000  0.2500000000000000  0.7955254400000000   0.0319219100000000  0.7500000000000000  0.2955254400000000   0.7521592500000001  0.9429743500000000  0.0969719000000000   0.7478407499999999  0.0570256500000000  0.5969719000000000   0.7478407499999999  0.4429743500000000  0.5969719000000000   0.2521592500000000  0.5570256499999999  0.4030281000000000   0.2478407500000000  0.0570256500000000  0.9030281000000000   0.2521592500000000  0.9429743500000000  0.4030281000000000   0.7521592500000001  0.5570256499999999  0.0969719000000000   0.2478407500000000  0.4429743500000000  0.9030281000000000   0.1305450300000000  0.9169643300000000  0.0966604800000000   0.3694549700000000  0.0830356700000000  0.5966604799999999   0.8694549700000000  0.4169643300000000  0.9033395200000001   0.6305450300000000  0.5830356700000000  0.4033395200000000   0.3694549700000000  0.4169643300000000  0.5966604799999999   0.1305450300000000  0.5830356700000000  0.0966604800000000   0.6305450300000000  0.9169643300000000  0.4033395200000000   0.8694549700000000  0.0830356700000000  0.9033395200000001   0.9400241000000000  0.7500000000000000  0.6026190300000001   0.5599759000000000  0.2500000000000000  0.1026190300000000   0.0599759000000000  0.2500000000000000  0.3973809700000000   0.4400241000000000  0.7500000000000000  0.8973809699999999vasp-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     4 0.000 0.000 0.000