# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4b259c28-4801-4e3c-bba6-d1768a8569f0/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 CaAlSiO4F / C2/c (15) / materials id 6873](https://mdr.nims.go.jp/datasets/9b775d65-dfc5-4038-919b-a11bda4d118d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>  16</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 O F Al Si Ca   1.0     6.4490116799999999    0.0000000000000000    0.0143697900000000     0.0000000000000000    8.5065995799999996    0.0000000000000000    -2.9411683900000001    0.0000000000000000    6.2844419100000000 O F Al Si Ca  16   4   4   4   4Direct   0.5994521300000000  0.2052694600000000  0.1110526000000000   0.4005478700000000  0.2052694600000000  0.3889474000000000   0.4005478700000000  0.7947305400000000  0.8889473999999999   0.5994521300000000  0.7947305400000000  0.6110526000000001   0.8040785699999999  0.9355452100000000  0.0913763900000000   0.1959214300000000  0.0644547900000000  0.9086236100000000   0.1959214300000000  0.9355452100000000  0.4086236100000000   0.8040785699999999  0.0644547900000000  0.5913763900000000   0.0994521300000000  0.7052694600000000  0.1110526000000000   0.9005478700000000  0.7052694600000000  0.3889474000000000   0.9005478700000000  0.2947305400000000  0.8889473999999999   0.0994521300000000  0.2947305400000000  0.6110526000000001   0.3040785700000000  0.4355452100000000  0.0913763900000000   0.6959214300000001  0.5644547900000000  0.9086236100000000   0.6959214300000001  0.4355452100000000  0.4086236100000000   0.3040785700000000  0.5644547900000000  0.5913763900000000   0.5000000000000000  0.9308469600000000  0.2500000000000000   0.5000000000000000  0.0691530400000000  0.7500000000000000   0.0000000000000000  0.4308469600000000  0.2500000000000000   0.0000000000000000  0.5691530400000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.3143038600000000  0.2500000000000000   0.5000000000000000  0.6856961400000000  0.7500000000000000   0.0000000000000000  0.8143038600000000  0.2500000000000000   0.0000000000000000  0.1856961400000000  0.7500000000000000   0.5000000000000000  0.6638510399999999  0.2500000000000000   0.5000000000000000  0.3361489600000000  0.7500000000000000   0.0000000000000000  0.1638510400000000  0.2500000000000000   0.0000000000000000  0.8361489600000001  0.7500000000000000vasp-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     2     3 0.000 0.000 0.000