# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dc98f88b-e76e-4756-9c5e-ba5a13ef1438/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 / Cmcm (63) / materials id 752713](https://mdr.nims.go.jp/datasets/91f8fb26-90d1-4545-a6ce-e0263d11cf51)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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/POSCAR-unitcell Ho B O   1.0    11.2240887800000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.4743946899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.7790523199999999 Ho B O  12  12  36Direct   0.3299034600000000  0.5000000000000000  0.5000000000000000   0.3299034600000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.1700965400000000  0.0000000000000000  0.0000000000000000   0.1700965400000000  0.0000000000000000  0.5000000000000000   0.8299034600000000  0.0000000000000000  0.5000000000000000   0.8299034600000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.6700965400000001  0.5000000000000000  0.0000000000000000   0.6700965400000001  0.5000000000000000  0.5000000000000000   0.1211425300000000  0.2869529600000000  0.7500000000000000   0.1211425300000000  0.7130470400000000  0.2500000000000000   0.0000000000000000  0.0771297100000000  0.2500000000000000   0.0000000000000000  0.9228702900000000  0.7500000000000000   0.3788574700000000  0.7869529600000000  0.7500000000000000   0.3788574700000000  0.2130470400000000  0.2500000000000000   0.6211425300000000  0.7869529600000000  0.7500000000000000   0.6211425300000000  0.2130470400000000  0.2500000000000000   0.5000000000000000  0.5771297100000000  0.2500000000000000   0.5000000000000000  0.4228702900000000  0.7500000000000000   0.8788574700000000  0.2869529600000000  0.7500000000000000   0.8788574700000000  0.7130470400000000  0.2500000000000000   0.3900545700000000  0.5554846200000000  0.7500000000000000   0.3900545700000000  0.4445153800000000  0.2500000000000000   0.1758249800000000  0.3421027700000000  0.8932536900000000   0.1758249800000000  0.3421027700000000  0.6067463100000000   0.1758249800000000  0.6578972300000000  0.3932536900000000   0.1758249800000000  0.6578972300000000  0.1067463100000000   0.0000000000000000  0.1857928600000000  0.1049316000000000   0.0000000000000000  0.6151619400000000  0.2500000000000000   0.0000000000000000  0.1857928600000000  0.3950684000000000   0.0000000000000000  0.8142071399999999  0.6049316000000000   0.0000000000000000  0.8142071399999999  0.8950684000000000   0.0000000000000000  0.3848380600000000  0.7500000000000000   0.3241750200000000  0.8421027700000000  0.6067463100000000   0.3241750200000000  0.1578972300000000  0.1067463100000000   0.3241750200000000  0.8421027700000000  0.8932536900000000   0.3241750200000000  0.1578972300000000  0.3932536900000000   0.1099454300000000  0.0554846200000000  0.7500000000000000   0.1099454300000000  0.9445153800000000  0.2500000000000000   0.8900545700000000  0.0554846200000000  0.7500000000000000   0.8900545700000000  0.9445153800000000  0.2500000000000000   0.6758249800000000  0.8421027700000000  0.8932536900000000   0.6758249800000000  0.8421027700000000  0.6067463100000000   0.6758249800000000  0.1578972300000000  0.3932536900000000   0.6758249800000000  0.1578972300000000  0.1067463100000000   0.5000000000000000  0.6857928600000001  0.1049316000000000   0.5000000000000000  0.1151619400000000  0.2500000000000000   0.5000000000000000  0.6857928600000001  0.3950684000000000   0.5000000000000000  0.3142071400000000  0.6049316000000000   0.5000000000000000  0.3142071400000000  0.8950684000000000   0.5000000000000000  0.8848380600000000  0.7500000000000000   0.8241750200000000  0.3421027700000000  0.6067463100000000   0.8241750200000000  0.6578972300000000  0.1067463100000000   0.8241750200000000  0.3421027700000000  0.8932536900000000   0.8241750200000000  0.6578972300000000  0.3932536900000000   0.6099454300000000  0.5554846200000000  0.7500000000000000   0.6099454300000000  0.4445153800000000  0.2500000000000000vasp-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     3     2 0.000 0.000 0.000