# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c1707798-5a04-47e2-b4fc-52dc56ebc0b3/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(TmTe2)2 / Pnma (62) / materials id 18196](https://mdr.nims.go.jp/datasets/150d1353-1689-4521-9d68-0f10d13365ce)

## 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>  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>    <rc><c>  32</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 243.335300     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 = 243.335300     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 Te Ba Tm   1.0    13.5389593000000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.3767202999999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.8785771800000006 Te Ba Tm  16   4   8Direct   0.4744286100000000  0.2500000000000000  0.2839156000000000   0.5255713900000001  0.7500000000000000  0.7160844000000000   0.9744286100000000  0.2500000000000000  0.2160844000000000   0.0255713900000000  0.7500000000000000  0.7839156000000000   0.3719995500000000  0.2500000000000000  0.5272982700000000   0.6280004500000000  0.7500000000000000  0.4727017300000000   0.8719995500000000  0.2500000000000000  0.9727017300000000   0.1280004500000000  0.7500000000000000  0.0272982700000000   0.2934809500000000  0.2500000000000000  0.8408690700000000   0.7065190500000000  0.7500000000000000  0.1591309300000000   0.7934809500000000  0.2500000000000000  0.6591309300000000   0.2065190500000000  0.7500000000000000  0.3408690700000000   0.4114527100000000  0.7500000000000000  0.0769355200000000   0.5885472899999999  0.2500000000000000  0.9230644800000000   0.9114527100000001  0.7500000000000000  0.4230644800000000   0.0885472900000000  0.2500000000000000  0.5769355199999999   0.2591137300000000  0.7500000000000000  0.6693425100000000   0.7408862700000001  0.2500000000000000  0.3306574900000000   0.7591137299999999  0.7500000000000000  0.8306574900000000   0.2408862700000000  0.2500000000000000  0.1693425100000000   0.0791541800000000  0.2500000000000000  0.9037020500000000   0.9208458200000000  0.7500000000000000  0.0962979500000000   0.5791541800000000  0.2500000000000000  0.5962979500000001   0.4208458200000000  0.7500000000000000  0.4037020500000000   0.9392641500000000  0.7500000000000000  0.6094758700000000   0.0607358500000000  0.2500000000000000  0.3905241300000000   0.4392641500000000  0.7500000000000000  0.8905241300000000   0.5607358499999999  0.2500000000000000  0.1094758700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 243.335300     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