# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fdc87739-9164-436e-8bd5-e949d92b41d7/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 BaCaAlF7 / P2/c (13) / materials id 18065](https://mdr.nims.go.jp/datasets/1372ea3b-af80-4d07-838f-e44035c44035)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</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>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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 F Al Ca Ba   1.0     5.3366814600000003    0.0000000000000000   -0.0070178100000000     0.0000000000000000    5.3591664300000001    0.0000000000000000    -4.5737150399999997    0.0000000000000000   18.7499036299999986 F Al Ca Ba  28   4   4   4Direct   0.3408720200000000  0.9532240600000000  0.0652596600000000   0.6591279800000001  0.9532240600000000  0.4347403400000000   0.6591279800000001  0.0467759400000000  0.9347403400000001   0.3408720200000000  0.0467759400000000  0.5652596599999999   0.8432342100000000  0.9699079500000000  0.8244133100000000   0.1567657900000000  0.9699079500000000  0.6755866900000000   0.1567657900000000  0.0300920500000000  0.1755866900000000   0.8432342100000000  0.0300920500000000  0.3244133100000000   0.9974568700000001  0.7175631000000000  0.9401439000000000   0.0025431300000000  0.7175631000000000  0.5598561000000000   0.0025431300000000  0.2824369000000000  0.0598561000000000   0.9974568700000001  0.2824369000000000  0.4401439000000000   0.5351287100000000  0.4091956500000000  0.4362819500000000   0.4648712900000000  0.4091956500000000  0.0637180500000000   0.4648712900000000  0.5908043500000000  0.5637180500000001   0.5351287100000000  0.5908043500000000  0.9362819500000000   0.3826015400000000  0.1390554800000000  0.3182493500000000   0.6173984600000000  0.1390554800000000  0.1817506500000000   0.6173984600000000  0.8609445200000000  0.6817506500000000   0.3826015400000000  0.8609445200000000  0.8182493500000000   0.2594394100000000  0.5130863600000000  0.6740049299999999   0.7405605900000001  0.5130863600000000  0.8259950700000001   0.7405605900000001  0.4869136400000000  0.3259950700000000   0.2594394100000000  0.4869136400000000  0.1740049300000000   0.2259406600000000  0.6378876099999999  0.3076496700000000   0.7740593400000000  0.6378876099999999  0.1923503300000000   0.7740593400000000  0.3621123900000000  0.6923503300000000   0.2259406600000000  0.3621123900000000  0.8076496700000000   0.6814026600000000  0.7733832300000000  0.8805018500000000   0.3185973400000000  0.7733832300000000  0.6194981500000001   0.6814026600000000  0.2266167700000000  0.3805018500000000   0.3185973400000000  0.2266167700000000  0.1194981500000000   0.0000000000000000  0.6764729000000000  0.7500000000000000   0.5000000000000000  0.2049366000000000  0.7500000000000000   0.0000000000000000  0.3235271000000000  0.2500000000000000   0.5000000000000000  0.7950634000000000  0.2500000000000000   0.8181166400000000  0.2392702500000000  0.5673577000000001   0.1818833600000000  0.2392702500000000  0.9326423000000000   0.1818833600000000  0.7607297500000000  0.4326423000000000   0.8181166400000000  0.7607297500000000  0.0673577000000000vasp-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     4     4     1 0.000 0.000 0.000