# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/59818e3a-3721-4f44-a1f9-47571377c224/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 Ho2O3 / C2/m (12) / materials id 558336](https://mdr.nims.go.jp/datasets/14ed8218-9148-4a30-9c80-fd3d8051c9e7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     6     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_3 06Sep2000                </c></rc>    <rc><c>  54</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 O   1.0    13.7485363300000003    0.0000000000000000    0.0306238100000000     0.0000000000000000    3.4462756600000000    0.0000000000000000    -1.5045580999999999    0.0000000000000000    8.3652086000000008 Ho O  12  18Direct   0.0329505400000000  0.0000000000000000  0.8130455700000000   0.1905471200000000  0.5000000000000000  0.1371370600000000   0.3649036000000000  0.0000000000000000  0.5132698400000000   0.3094528800000000  0.0000000000000000  0.8628629400000000   0.1350964000000000  0.5000000000000000  0.4867301600000000   0.4670494600000000  0.5000000000000000  0.1869544300000000   0.5329505400000000  0.5000000000000000  0.8130455700000000   0.6905471200000000  0.0000000000000000  0.1371370600000000   0.8649036000000000  0.5000000000000000  0.5132698400000000   0.8094528800000000  0.5000000000000000  0.8628629400000000   0.6350964000000000  0.0000000000000000  0.4867301600000000   0.9670494600000000  0.0000000000000000  0.1869544300000000   0.1748316900000000  0.0000000000000000  0.9700475700000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.3251683100000000  0.5000000000000000  0.0299524300000000   0.3718219300000000  0.5000000000000000  0.7172783300000001   0.2061886500000000  0.0000000000000000  0.6237556000000000   0.2938113500000000  0.5000000000000000  0.3762444000000000   0.1281780700000000  0.0000000000000000  0.2827216700000000   0.0285112700000000  0.5000000000000000  0.6562239900000000   0.4714887300000000  0.0000000000000000  0.3437760100000000   0.6748316900000000  0.5000000000000000  0.9700475700000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.8251683100000000  0.0000000000000000  0.0299524300000000   0.8718219300000000  0.0000000000000000  0.7172783300000001   0.7061886500000000  0.5000000000000000  0.6237556000000000   0.7938113500000000  0.0000000000000000  0.3762444000000000   0.6281780699999999  0.5000000000000000  0.2827216700000000   0.5285112700000000  0.0000000000000000  0.6562239900000000   0.9714887300000000  0.5000000000000000  0.3437760100000000vasp-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     1     6     2 0.000 0.000 0.000