# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dfe2a035-a2ce-4163-b3ac-8f5ac069a308/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 Sr5Al2F16 / Ccce (68) / materials id 29978](https://mdr.nims.go.jp/datasets/0872eba4-6516-4572-b616-8da8efbb3366)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </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>  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 F Al Sr   1.0    12.4469342399999991    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4551362200000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.0580730700000007 F Al Sr  64   8  20Direct   0.6684758500000000  0.3521708900000000  0.2126660800000000   0.8315241500000000  0.1478291100000000  0.2126660800000000   0.8315241500000000  0.8521708900000000  0.7873339200000000   0.6684758500000000  0.6478291100000000  0.7873339200000000   0.8315241500000000  0.6478291100000000  0.2873339200000000   0.6684758500000000  0.8521708900000000  0.2873339200000000   0.6684758500000000  0.1478291100000000  0.7126660800000000   0.8315241500000000  0.3521708900000000  0.7126660800000000   0.1658718900000000  0.5481564500000000  0.1213854800000000   0.8341281100000000  0.4518435500000000  0.1213854800000000   0.8341281100000000  0.5481564500000000  0.8786145200000000   0.1658718900000000  0.4518435500000000  0.8786145200000000   0.3341281100000000  0.4518435500000000  0.3786145200000000   0.6658718900000000  0.5481564500000000  0.3786145200000000   0.8347987500000000  0.3351642100000000  0.5280663999999999   0.6652012500000000  0.1648357900000000  0.5280663999999999   0.6652012500000000  0.8351642100000000  0.4719336000000000   0.8347987500000000  0.6648357899999999  0.4719336000000000   0.6652012500000000  0.6648357899999999  0.9719336000000000   0.8347987500000000  0.8351642100000000  0.9719336000000000   0.8347987500000000  0.1648357900000000  0.0280664000000000   0.6652012500000000  0.3351642100000000  0.0280664000000000   0.0522056300000000  0.3100070300000000  0.6465255500000000   0.9477943700000000  0.6899929700000000  0.6465255500000000   0.9477943700000000  0.3100070300000000  0.3534744500000000   0.0522056300000000  0.6899929700000000  0.3534744500000000   0.4477943700000000  0.6899929700000000  0.8534744500000000   0.5522056300000000  0.3100070300000000  0.8534744500000000   0.5522056300000000  0.6899929700000000  0.1465255500000000   0.4477943700000000  0.3100070300000000  0.1465255500000000   0.3341281100000000  0.5481564500000000  0.6213854800000000   0.6658718900000000  0.4518435500000000  0.6213854800000000   0.1684758500000000  0.8521708900000000  0.2126660800000000   0.3315241500000000  0.6478291100000000  0.2126660800000000   0.3315241500000000  0.3521708900000000  0.7873339200000000   0.1684758500000000  0.1478291100000000  0.7873339200000000   0.3315241500000000  0.1478291100000000  0.2873339200000000   0.1684758500000000  0.3521708900000000  0.2873339200000000   0.1684758500000000  0.6478291100000000  0.7126660800000000   0.3315241500000000  0.8521708900000000  0.7126660800000000   0.6658718900000000  0.0481564500000000  0.1213854800000000   0.3341281100000000  0.9518435500000000  0.1213854800000000   0.3341281100000000  0.0481564500000000  0.8786145200000000   0.6658718900000000  0.9518435500000000  0.8786145200000000   0.8341281100000000  0.9518435500000000  0.3786145200000000   0.1658718900000000  0.0481564500000000  0.3786145200000000   0.3347987500000000  0.8351642100000000  0.5280663999999999   0.1652012500000000  0.6648357899999999  0.5280663999999999   0.1652012500000000  0.3351642100000000  0.4719336000000000   0.3347987500000000  0.1648357900000000  0.4719336000000000   0.1652012500000000  0.1648357900000000  0.9719336000000000   0.3347987500000000  0.3351642100000000  0.9719336000000000   0.3347987500000000  0.6648357899999999  0.0280664000000000   0.1652012500000000  0.8351642100000000  0.0280664000000000   0.5522056300000000  0.8100070300000000  0.6465255500000000   0.4477943700000000  0.1899929700000000  0.6465255500000000   0.4477943700000000  0.8100070300000000  0.3534744500000000   0.5522056300000000  0.1899929700000000  0.3534744500000000   0.9477943700000000  0.1899929700000000  0.8534744500000000   0.0522056300000000  0.8100070300000000  0.8534744500000000   0.0522056300000000  0.1899929700000000  0.1465255500000000   0.9477943700000000  0.8100070300000000  0.1465255500000000   0.8341281100000000  0.0481564500000000  0.6213854800000000   0.1658718900000000  0.9518435500000000  0.6213854800000000   0.7500000000000000  0.2500000000000000  0.1208876400000000   0.7500000000000000  0.7500000000000000  0.8791123600000000   0.7500000000000000  0.7500000000000000  0.3791123600000000   0.7500000000000000  0.2500000000000000  0.6208876400000001   0.2500000000000000  0.7500000000000000  0.1208876400000000   0.2500000000000000  0.2500000000000000  0.8791123600000000   0.2500000000000000  0.2500000000000000  0.3791123600000000   0.2500000000000000  0.7500000000000000  0.6208876400000001   0.0000000000000000  0.5000000000000000  0.2170341600000000   0.0000000000000000  0.5000000000000000  0.7829658400000000   0.5000000000000000  0.5000000000000000  0.2829658400000000   0.5000000000000000  0.5000000000000000  0.7170341600000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.1282222900000000   0.7500000000000000  0.2500000000000000  0.8717777100000000   0.7500000000000000  0.2500000000000000  0.3717777100000000   0.7500000000000000  0.7500000000000000  0.6282222900000001   0.5000000000000000  0.0000000000000000  0.2170341600000000   0.5000000000000000  0.0000000000000000  0.7829658400000000   0.0000000000000000  0.0000000000000000  0.2829658400000000   0.0000000000000000  0.0000000000000000  0.7170341600000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.1282222900000000   0.2500000000000000  0.7500000000000000  0.8717777100000000   0.2500000000000000  0.7500000000000000  0.3717777100000000   0.2500000000000000  0.2500000000000000  0.6282222900000001vasp-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     3     1 0.000 0.000 0.000