# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ff5bebfd-d2c0-4f77-8e90-1efc2f827bf9/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 Ba3Y2F12 / P4/mbm (127) / materials id 752420](https://mdr.nims.go.jp/datasets/819c1ed5-9cb6-4215-a935-3db538f4207a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  48</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/POSCAR-unitcell Ba Y F   1.0     9.6004664700000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.6004664700000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7215587899999996 Ba Y F   6   4  24Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.1786894200000000  0.6786894200000000  0.5000000000000000   0.3213105800000000  0.1786894200000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.6786894200000000  0.8213105800000000  0.5000000000000000   0.8213105800000000  0.3213105800000000  0.5000000000000000   0.1337796900000000  0.3662203100000000  0.0000000000000000   0.3662203100000000  0.8662203100000000  0.0000000000000000   0.6337796900000000  0.1337796900000000  0.0000000000000000   0.8662203100000000  0.6337796900000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2333218500000000   0.0000000000000000  0.5000000000000000  0.7666781499999999   0.0603305900000000  0.2192579100000000  0.2624683900000000   0.0603305900000000  0.2192579100000000  0.7375316100000000   0.1991431400000000  0.6991431400000000  0.0000000000000000   0.2192579100000000  0.9396694100000000  0.2624683900000000   0.2192579100000000  0.9396694100000000  0.7375316100000000   0.2807420900000000  0.4396694100000000  0.2624683900000000   0.2807420900000000  0.4396694100000000  0.7375316100000000   0.3008568600000000  0.1991431400000000  0.0000000000000000   0.4396694100000000  0.7192579100000001  0.2624683900000000   0.4396694100000000  0.7192579100000001  0.7375316100000000   0.5000000000000000  0.0000000000000000  0.2333218500000000   0.5000000000000000  0.0000000000000000  0.7666781499999999   0.5603305900000000  0.2807420900000000  0.2624683900000000   0.5603305900000000  0.2807420900000000  0.7375316100000000   0.6991431400000000  0.8008568600000000  0.0000000000000000   0.7192579100000001  0.5603305900000000  0.2624683900000000   0.7192579100000001  0.5603305900000000  0.7375316100000000   0.7807420899999999  0.0603305900000000  0.2624683900000000   0.7807420899999999  0.0603305900000000  0.7375316100000000   0.8008568600000000  0.3008568600000000  0.0000000000000000   0.9396694100000000  0.7807420899999999  0.2624683900000000   0.9396694100000000  0.7807420899999999  0.7375316100000000vasp-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