# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d787d194-6247-4f6f-8c06-df6abcad233f/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 Ba3Y4O9 / R3 (146) / materials id 15751](https://mdr.nims.go.jp/datasets/975f0ec4-cd69-4ea8-90a6-2330135d0436)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  27</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>   9</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 Y Ba   1.0     6.0636275800000003    0.0000004200000000    0.0000000000000000    -3.0318141500000002    5.2512553100000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   25.3252562400000016 O Y Ba  27  12   9Direct   0.6549530000000000  0.7728373900000001  0.3092813900000000   0.2271626100000000  0.8821156000000000  0.3092813900000000   0.1178844000000000  0.3450470000000000  0.3092813900000000   0.6824152100000000  0.7751965600000000  0.1969110400000000   0.2248034400000000  0.9072186500000000  0.1969110400000000   0.0927813500000000  0.3175847900000000  0.1969110400000000   0.7722958000000000  0.1038419800000000  0.0851496200000000   0.3315461500000000  0.2277042000000000  0.0851496200000000   0.8961580200000000  0.6684538500000000  0.0851496200000000   0.3216196700000000  0.1061707200000000  0.6426147200000000   0.8938292800000001  0.2154489300000000  0.6426147200000000   0.7845510700000000  0.6783803300000000  0.6426147200000000   0.3490818700000000  0.1085298900000000  0.5302443700000000   0.8914701100000000  0.2405519800000000  0.5302443700000000   0.7594480200000000  0.6509181300000000  0.5302443700000000   0.4389624700000000  0.4371753100000000  0.4184829500000000   0.9982128200000000  0.5610375300000000  0.4184829500000000   0.5628246900000000  0.0017871800000000  0.4184829500000000   0.9882863300000000  0.4395040600000000  0.9759480600000000   0.5604959400000000  0.5487822700000000  0.9759480600000000   0.4512177300000000  0.0117136700000000  0.9759480600000000   0.0157485400000000  0.4418632300000000  0.8635777000000000   0.5581367699999999  0.5738853100000000  0.8635777000000000   0.4261146900000000  0.9842514600000000  0.8635777000000000   0.1056291400000000  0.7705086400000000  0.7518162800000000   0.6648794900000000  0.8943708600000000  0.7518162800000000   0.2294913600000000  0.3351205100000000  0.7518162800000000   0.6666666700000000  0.3333333300000000  0.0340470800000000   0.0000000000000000  0.0000000000000000  0.2616916900000000   0.0000000000000000  0.0000000000000000  0.1369462200000000   0.3333333300000000  0.6666666700000000  0.2418609800000000   0.3333333300000000  0.6666666700000000  0.3673804100000000   0.6666666700000000  0.3333333300000000  0.5950250200000000   0.6666666700000000  0.3333333300000000  0.4702795600000000   0.0000000000000000  0.0000000000000000  0.5751943200000000   0.0000000000000000  0.0000000000000000  0.7007137500000000   0.3333333300000000  0.6666666700000000  0.9283583600000000   0.3333333300000000  0.6666666700000000  0.8036128900000000   0.6666666700000000  0.3333333300000000  0.9085276500000000   0.3333333300000000  0.6666666700000000  0.0786286700000000   0.6666666700000000  0.3333333300000000  0.1686396300000000   0.0000000000000000  0.0000000000000000  0.0011594900000000   0.0000000000000000  0.0000000000000000  0.4119620000000000   0.3333333300000000  0.6666666700000000  0.5019729600000000   0.6666666700000000  0.3333333300000000  0.3344928200000000   0.6666666700000000  0.3333333300000000  0.7452953400000000   0.0000000000000000  0.0000000000000000  0.8353062900000000   0.3333333300000000  0.6666666700000000  0.6678261599999999vasp-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