# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d41060fd-9b8b-4d33-8192-ba79cde99a60/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 Ba2YI7 / P2_1/c (14) / materials id 776442](https://mdr.nims.go.jp/datasets/a8ad558c-8c33-4979-8174-43953c6efd30)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 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>   8</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  56</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 263.413800     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 I   1.0     7.7079243399999999    0.0000000000000000   -0.0029407500000000     0.0000000000000000   17.4102968400000009    0.0000000000000000    -0.1232207100000000    0.0000000000000000   11.8387320099999993 Ba Y I   8   4  28Direct   0.7657776700000000  0.7789448500000000  0.5445655700000001   0.7686617700000000  0.4415444600000000  0.6775605499999999   0.2313382300000000  0.9415444600000000  0.8224394500000000   0.2342223300000000  0.2789448500000000  0.9554344299999999   0.7657776700000000  0.7210551500000000  0.0445655700000000   0.7686617700000000  0.0584555400000000  0.1775605500000000   0.2313382300000000  0.5584555400000000  0.3224394500000000   0.2342223300000000  0.2210551500000000  0.4554344300000000   0.7204334200000000  0.1291288700000000  0.7219774200000000   0.2795665800000000  0.6291288700000000  0.7780225800000000   0.7204334200000000  0.3708711300000000  0.2219774200000000   0.2795665800000000  0.8708711300000000  0.2780225800000000   0.1978223800000000  0.8594887300000000  0.5286216900000000   0.5043428700000000  0.6030409400000001  0.5664713400000000   0.0096213400000000  0.6057000299999999  0.5785441400000000   0.3724711100000000  0.0690309200000000  0.6190364500000001   0.9954824900000000  0.2607098400000000  0.7020366700000000   0.4997189300000000  0.2769865100000000  0.7098557200000000   0.8025159200000000  0.9585524800000000  0.7124991700000001   0.1974840800000000  0.4585524800000000  0.7875008300000000   0.5002810700000000  0.7769865100000000  0.7901442800000000   0.0045175100000000  0.7607098400000000  0.7979633300000000   0.6275288900000000  0.5690309200000000  0.8809635500000000   0.9903786600000000  0.1057000300000000  0.9214558600000000   0.4956571300000000  0.1030409400000000  0.9335286600000000   0.8021776200000000  0.3594887300000000  0.9713783100000000   0.1978223800000000  0.6405112700000000  0.0286216900000000   0.5043428700000000  0.8969590600000000  0.0664713400000000   0.0096213400000000  0.8942999700000001  0.0785441400000000   0.3724711100000000  0.4309690800000000  0.1190364500000000   0.9954824900000000  0.2392901600000000  0.2020366700000000   0.4997189300000000  0.2230134900000000  0.2098557200000000   0.8025159200000000  0.5414475200000000  0.2124991700000000   0.1974840800000000  0.0414475200000000  0.2875008300000000   0.5002810700000000  0.7230134900000000  0.2901442800000000   0.0045175100000000  0.7392901599999999  0.2979633300000000   0.6275288900000000  0.9309690800000000  0.3809635500000000   0.9903786600000000  0.3942999700000000  0.4214558600000000   0.4956571300000000  0.3969590600000000  0.4335286600000000   0.8021776200000000  0.1405112700000000  0.4713783100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 263.413800     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     3     1     2 0.000 0.000 0.000