# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0fd3b5e9-9083-49ae-abc2-1e25cde9bb21/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 Ba(YTe2)2 / Pnma (62) / materials id 17872](https://mdr.nims.go.jp/datasets/80842ed2-7fef-422a-b940-4cf1b3719bde)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  64</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  16</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 = 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Y Te Ba   1.0    13.5951357200000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.4173478199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.0289250999999986 Y Te Ba   8  16   4Direct   0.0622152700000000  0.7500000000000000  0.1089953500000000   0.9377847300000000  0.2500000000000000  0.8910046500000000   0.5622152700000000  0.7500000000000000  0.3910046500000000   0.4377847300000000  0.2500000000000000  0.6089953500000000   0.9210589100000000  0.2500000000000000  0.4036283700000000   0.0789410900000000  0.7500000000000000  0.5963716299999999   0.4210589100000000  0.2500000000000000  0.0963716300000000   0.5789410900000000  0.7500000000000000  0.9036283700000000   0.5248128000000001  0.2500000000000000  0.7836589500000000   0.4751872000000000  0.7500000000000000  0.2163410500000000   0.0248128000000000  0.2500000000000000  0.7163410500000000   0.9751872000000000  0.7500000000000000  0.2836589500000000   0.9111093800000000  0.2500000000000000  0.0780730700000000   0.0888906200000000  0.7500000000000000  0.9219269300000000   0.4111093800000000  0.2500000000000000  0.4219269300000000   0.5888906199999999  0.7500000000000000  0.5780730700000001   0.7070584799999999  0.2500000000000000  0.3372531000000000   0.2929415200000000  0.7500000000000000  0.6627469000000000   0.2070584800000000  0.2500000000000000  0.1627469000000000   0.7929415200000001  0.7500000000000000  0.8372531000000000   0.6299362700000000  0.2500000000000000  0.0275472900000000   0.3700637300000000  0.7500000000000000  0.9724527100000000   0.1299362700000000  0.2500000000000000  0.4724527100000000   0.8700637300000000  0.7500000000000000  0.5275472900000000   0.7410697700000000  0.7500000000000000  0.1687726000000000   0.2589302300000000  0.2500000000000000  0.8312273999999999   0.2410697700000000  0.7500000000000000  0.3312274000000000   0.7589302300000000  0.2500000000000000  0.6687726000000001vasp-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     1     4     1 0.000 0.000 0.000