# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0d5056ba-4ccc-4c2b-b133-f8fdc312cb3b/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 BaYF5 / C2/c (15) / materials id 752675](https://mdr.nims.go.jp/datasets/d9004088-4dbf-4573-93d3-c40664cf4b32)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  80</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ba Y F   1.0     4.4076044999999997    0.0000000000000000    0.0011056500000000     0.0000000000000000   16.1062542899999990    0.0000000000000000    -0.2784682500000000    0.0000000000000000    5.8359779400000003 Ba Y F   4   4  20Direct   0.0000000000000000  0.6725805100000000  0.7500000000000000   0.5000000000000000  0.8274194900000000  0.2500000000000000   0.5000000000000000  0.1725805100000000  0.7500000000000000   0.0000000000000000  0.3274194900000000  0.2500000000000000   0.0000000000000000  0.9263437999999999  0.7500000000000000   0.5000000000000000  0.5736562000000001  0.2500000000000000   0.5000000000000000  0.4263438000000000  0.7500000000000000   0.0000000000000000  0.0736562000000000  0.2500000000000000   0.7261547800000000  0.5346881400000000  0.5934555500000001   0.2261547800000000  0.9653118600000000  0.0934555500000000   0.5120260500000000  0.6837122000000000  0.0117027500000000   0.5000000000000000  0.8825611200000000  0.7500000000000000   0.4879739500000000  0.6837122000000000  0.4882972500000000   0.0120260500000000  0.8162878000000000  0.5117027500000000   0.0000000000000000  0.6174388800000000  0.2500000000000000   0.9879739500000000  0.8162878000000000  0.9882972500000000   0.2738452200000000  0.5346881400000000  0.9065444499999999   0.7738452200000000  0.9653118600000000  0.4065444500000000   0.2261547800000000  0.0346881400000000  0.5934555500000001   0.7261547800000000  0.4653118600000000  0.0934555500000000   0.0120260500000000  0.1837122000000000  0.0117027500000000   0.0000000000000000  0.3825611200000000  0.7500000000000000   0.9879739500000000  0.1837122000000000  0.4882972500000000   0.5120260500000000  0.3162878000000000  0.5117027500000000   0.5000000000000000  0.1174388800000000  0.2500000000000000   0.4879739500000000  0.3162878000000000  0.9882972500000000   0.7738452200000000  0.0346881400000000  0.9065444499999999   0.2738452200000000  0.4653118600000000  0.4065444500000000vasp-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     1     3 0.000 0.000 0.000