# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ad870337-35c5-4e21-aba0-7c92ca7be8b2/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 Ba6Y2Ti4O17 / P6_3/mmc (194) / materials id 16663](https://mdr.nims.go.jp/datasets/9b9efd79-2032-463e-a306-9c7b7d377c71)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  34</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>   4</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  12</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 O Ti Y Ba   1.0     5.9084730700000003    0.0000000000000000    0.0000000000000000    -2.9542365300000002    5.1168877699999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   29.6653080799999991 O Ti Y Ba  34   8   4  12Direct   0.0347321300000000  0.5173660600000001  0.2500000000000000   0.5173660600000001  0.4826339400000000  0.7500000000000000   0.5173660600000001  0.0347321300000000  0.7500000000000000   0.4826339400000000  0.9652678700000000  0.2500000000000000   0.4826339400000000  0.5173660600000001  0.2500000000000000   0.9652678700000000  0.4826339400000000  0.7500000000000000   0.8248833900000000  0.6497667700000000  0.6697659100000000   0.8248833900000000  0.1751166100000000  0.6697659100000000   0.3502332300000000  0.1751166100000000  0.6697659100000000   0.6497667700000000  0.8248833900000000  0.1697659100000000   0.1751166100000000  0.3502332300000000  0.3302340900000000   0.1751166100000000  0.3502332300000000  0.1697659100000000   0.1751166100000000  0.8248833900000000  0.1697659100000000   0.3502332300000000  0.1751166100000000  0.8302340900000000   0.8248833900000000  0.1751166100000000  0.8302340900000000   0.1751166100000000  0.8248833900000000  0.3302340900000000   0.6497667700000000  0.8248833900000000  0.3302340900000000   0.8248833900000000  0.6497667700000000  0.8302340900000000   0.1673122100000000  0.3346244100000000  0.5773992700000000   0.1673122100000000  0.8326877900000000  0.5773992700000000   0.6653755900000000  0.8326877900000000  0.5773992700000000   0.3346244100000000  0.1673122100000000  0.0773992700000000   0.8326877900000000  0.6653755900000000  0.4226007300000000   0.8326877900000000  0.6653755900000000  0.0773992700000000   0.3333333300000000  0.6666666700000000  0.0051563400000000   0.6666666700000000  0.3333333300000000  0.5051563400000000   0.6666666700000000  0.3333333300000000  0.9948436600000000   0.3333333300000000  0.6666666700000000  0.4948436600000000   0.1673122100000000  0.3346244100000000  0.9226007300000000   0.3346244100000000  0.1673122100000000  0.4226007300000000   0.8326877900000000  0.1673122100000000  0.4226007300000000   0.1673122100000000  0.8326877900000000  0.9226007300000000   0.6653755900000000  0.8326877900000000  0.9226007300000000   0.8326877900000000  0.1673122100000000  0.0773992700000000   0.6666666700000000  0.3333333300000000  0.7040212000000000   0.3333333300000000  0.6666666700000000  0.2040212000000000   0.3333333300000000  0.6666666700000000  0.2959788000000000   0.6666666700000000  0.3333333300000000  0.7959788000000000   0.6666666700000000  0.3333333300000000  0.4456120200000000   0.6666666700000000  0.3333333300000000  0.0543879800000000   0.3333333300000000  0.6666666700000000  0.9456120200000000   0.3333333300000000  0.6666666700000000  0.5543879800000000   0.0000000000000000  0.0000000000000000  0.3731991400000000   0.0000000000000000  0.0000000000000000  0.1268008600000000   0.0000000000000000  0.0000000000000000  0.6268008600000000   0.0000000000000000  0.0000000000000000  0.8731991400000000   0.6666666700000000  0.3333333300000000  0.1840681700000000   0.3333333300000000  0.6666666700000000  0.8159318300000000   0.6666666700000000  0.3333333300000000  0.5901877500000000   0.3333333300000000  0.6666666700000000  0.0901877500000000   0.3333333300000000  0.6666666700000000  0.4098122500000000   0.6666666700000000  0.3333333300000000  0.9098122500000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.6840681700000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.3159318300000000vasp-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