# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ae66c29b-5eda-4641-b5aa-5896eeccf171/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 HoBrO / R-3m (166) / materials id 755565](https://mdr.nims.go.jp/datasets/c83168b4-59e6-4fd2-ab81-0ef14f9831bf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_3 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>  24</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 Ho Br O   1.0     3.7723787000000000    0.0000000000000000    0.0000000000000000    -1.8861893500000000    3.2669757900000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   30.2140912899999989 Ho Br O   6   6   6Direct   0.0000000000000000  0.0000000000000000  0.1203306000000000   0.6666666700000000  0.3333333300000000  0.2130027300000000   0.6666666700000000  0.3333333300000000  0.4536639300000000   0.3333333300000000  0.6666666700000000  0.5463360700000000   0.3333333300000000  0.6666666700000000  0.7869972700000000   0.0000000000000000  0.0000000000000000  0.8796694000000000   0.3333333300000000  0.6666666700000000  0.0573186400000000   0.3333333300000000  0.6666666700000000  0.2760147000000000   0.0000000000000000  0.0000000000000000  0.3906519700000000   0.0000000000000000  0.0000000000000000  0.6093480300000000   0.6666666700000000  0.3333333300000000  0.7239853000000001   0.6666666700000000  0.3333333300000000  0.9426813600000000   0.6666666700000000  0.3333333300000000  0.1387998400000000   0.0000000000000000  0.0000000000000000  0.1945335000000000   0.3333333300000000  0.6666666700000000  0.4721331700000000   0.6666666700000000  0.3333333300000000  0.5278668300000000   0.0000000000000000  0.0000000000000000  0.8054665000000000   0.3333333300000000  0.6666666700000000  0.8612001600000000vasp-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     6     6     1 0.000 0.000 0.000