# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b2d97529-4e25-4fe3-8557-228f81f8b7f2/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 Yb4Br6O / P6_3mc (186) / materials id 850213](https://mdr.nims.go.jp/datasets/1b642085-4cde-48b2-84bd-2fac77e73236)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Yb</c><c>    173.04000000</c><c>      8.00000000</c><c>  PAW_PBE Yb_2 06Sep2000                </c></rc>    <rc><c>  24</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>   4</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Yb Br O   1.0     9.2017178200000007    0.0000000000000000    0.0000000000000000    -4.6008589100000004    7.9689213900000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.0005376200000002 Yb Br O   8  12   2Direct   0.2028553100000000  0.7971446900000000  0.9967691100000000   0.3333333300000000  0.6666666700000000  0.5889562300000000   0.5942893899999999  0.7971446900000000  0.9967691100000000   0.2028553100000000  0.4057106100000000  0.9967691100000000   0.7971446900000000  0.5942893899999999  0.4967691100000000   0.6666666700000000  0.3333333300000000  0.0889562300000000   0.4057106100000000  0.2028553100000000  0.4967691100000000   0.7971446900000000  0.2028553100000000  0.4967691100000000   0.1363673000000000  0.8636327000000000  0.6157496800000000   0.4647702000000000  0.9295404100000000  0.2950749400000000   0.7272654100000000  0.8636327000000000  0.6157496800000000   0.0704595900000000  0.5352298000000000  0.2950749400000000   0.4647702000000000  0.5352298000000000  0.2950749400000000   0.8636327000000000  0.7272654100000000  0.1157496800000000   0.1363673000000000  0.2727345900000000  0.6157496800000000   0.5352298000000000  0.4647702000000000  0.7950749400000000   0.2727345900000000  0.1363673000000000  0.1157496800000000   0.9295404100000000  0.4647702000000000  0.7950749400000000   0.5352298000000000  0.0704595900000000  0.7950749400000000   0.8636327000000000  0.1363673000000000  0.1157496800000000   0.3333333300000000  0.6666666700000000  0.8989465500000000   0.6666666700000000  0.3333333300000000  0.3989465500000000vasp-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     2     2     3 0.000 0.000 0.000