# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c0a93ab7-57c4-430a-8a25-5e36b3477716/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 HoBO3 / R-3c (167) / materials id 754409](https://mdr.nims.go.jp/datasets/9882bc15-2b82-40a7-ac02-415ae9eea622)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     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>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  72</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 B O   1.0     4.9495313300000001    0.0000000000000000    0.0000000000000000    -2.4747656700000000    4.2864198699999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.3642629399999997 Ho B O   6   6  18Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3869874500000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.2796792200000000  0.2500000000000000   0.7203207800000000  0.7203207800000000  0.2500000000000000   0.9463458800000000  0.6130125500000000  0.0833333300000000   0.6666666700000000  0.0536541200000000  0.0833333300000000   0.2796792200000000  0.0000000000000000  0.2500000000000000   0.0536541200000000  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.6130125500000000  0.5833333300000000   0.3869874500000000  0.0536541200000000  0.5833333300000000   0.6130125500000000  0.9463458800000000  0.4166666700000000   0.3333333300000000  0.3869874500000000  0.4166666700000000   0.9463458800000000  0.3333333300000000  0.5833333300000000   0.7203207800000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.9463458800000000  0.9166666700000000   0.0536541200000000  0.3869874500000000  0.9166666700000000   0.2796792200000000  0.2796792200000000  0.7500000000000000   0.0000000000000000  0.7203207800000000  0.7500000000000000   0.6130125500000000  0.6666666700000000  0.9166666700000000vasp-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     5     5     1 0.000 0.000 0.000