# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/35a1f1a5-bd83-46d9-a253-e1f3ac94c502/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 Sr5As3O12F / P6_3/m (176) / materials id 17777](https://mdr.nims.go.jp/datasets/9b9d83c3-73e7-4f63-bef2-226f51372708)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  12</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  20</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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 As Sr   1.0     9.9722001299999992    0.0000000000000000    0.0000000000000000    -4.9861000700000000    8.6361786499999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3921556400000004 O F As Sr  24   2   6  10Direct   0.6789384100000000  0.1638602100000000  0.2500000000000000   0.4708603400000000  0.5966172700000000  0.2500000000000000   0.3434508200000000  0.0926937000000000  0.5661760800000000   0.0926937000000000  0.7492428799999999  0.0661760800000000   0.2507571200000000  0.3434508200000000  0.0661760800000000   0.7492428799999999  0.6565491800000001  0.5661760800000000   0.9073063000000000  0.2507571200000000  0.5661760800000000   0.6565491800000001  0.9073063000000000  0.0661760800000000   0.6565491800000001  0.9073063000000000  0.4338239200000000   0.9073063000000000  0.2507571200000000  0.9338239200000000   0.7492428799999999  0.6565491800000001  0.9338239200000000   0.2507571200000000  0.3434508200000000  0.4338239200000000   0.1257569200000000  0.5291396600000000  0.2500000000000000   0.3434508200000000  0.0926937000000000  0.9338239200000000   0.4033827300000000  0.8742430800000001  0.2500000000000000   0.8742430800000001  0.4708603400000000  0.7500000000000000   0.3210615900000000  0.8361397900000000  0.7500000000000000   0.8361397900000000  0.5150782000000000  0.2500000000000000   0.4849218000000000  0.3210615900000000  0.2500000000000000   0.5150782000000000  0.6789384100000000  0.7500000000000000   0.1638602100000000  0.4849218000000000  0.7500000000000000   0.0926937000000000  0.7492428799999999  0.4338239200000000   0.5966172700000000  0.1257569200000000  0.7500000000000000   0.5291396600000000  0.4033827300000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.6316131800000000  0.6003808700000000  0.7500000000000000   0.9687676900000000  0.3683868200000000  0.7500000000000000   0.6003808700000000  0.9687676900000000  0.2500000000000000   0.3683868200000000  0.3996191300000000  0.2500000000000000   0.0312323100000000  0.6316131800000000  0.2500000000000000   0.3996191300000000  0.0312323100000000  0.7500000000000000   0.7506426500000000  0.9904713200000000  0.7500000000000000   0.0095286800000000  0.7601713300000000  0.7500000000000000   0.7601713300000000  0.7506426500000000  0.2500000000000000   0.9904713200000000  0.2398286700000000  0.2500000000000000   0.2493573500000000  0.0095286800000000  0.2500000000000000   0.2398286700000000  0.2493573500000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.5006226300000001   0.6666666700000000  0.3333333300000000  0.0006226300000000   0.6666666700000000  0.3333333300000000  0.4993773700000000   0.3333333300000000  0.6666666700000000  0.9993773700000000vasp-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     3 0.000 0.000 0.000