# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f374e023-bab2-43a0-863f-0c9144aeae4c/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 K2TeBr6 / P2_1/c (14) / materials id 22963](https://mdr.nims.go.jp/datasets/b739cc82-f4bd-4da1-8796-28f6360e0f8c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  96</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 281.170500     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 = 281.170500     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 K Br Te   1.0     7.4314827799999996    0.0000000000000000    0.0162961000000000     0.0000000000000000    7.7323110200000000    0.0000000000000000    -7.3639788700000004    0.0000000000000000   10.5340064000000009 K Br Te   4  12   2Direct   0.7291787500000000  0.9299360200000000  0.2485818300000000   0.2708212500000000  0.4299360200000000  0.2514181700000000   0.2708212500000000  0.0700639800000000  0.7514181700000000   0.7291787500000000  0.5700639800000000  0.7485818300000000   0.1786615600000000  0.4945747200000000  0.7517685000000001   0.8213384400000000  0.5054252800000000  0.2482315000000000   0.3354475600000000  0.1989322800000000  0.0402422400000000   0.1786615600000000  0.0054252800000000  0.2517685000000000   0.6645524400000000  0.8010677200000000  0.9597577600000000   0.3354475600000000  0.3010677200000000  0.5402422400000000   0.2311181700000000  0.7089635700000000  0.0325282000000000   0.7688818300000000  0.2089635700000000  0.4674718000000000   0.7688818300000000  0.2910364300000000  0.9674718000000000   0.2311181700000000  0.7910364300000000  0.5325282000000000   0.6645524400000000  0.6989322800000000  0.4597577600000000   0.8213384400000000  0.9945747200000000  0.7482314999999999   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 281.170500     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     2     2 0.000 0.000 0.000