# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4b5bd293-46ea-46ce-9df9-0ff66a9964e7/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 HoHO2 / P2_1/m (11) / materials id 626173](https://mdr.nims.go.jp/datasets/4c95b47c-0d45-42c2-b0ea-3fbcd7dee746)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     6     4 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>  36</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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 H O   1.0     4.2543499000000002    0.0000000000000000    0.0443305800000000     0.0000000000000000    3.5788496099999998    0.0000000000000000    -1.9796350500000000    0.0000000000000000    5.5388102600000000 Ho H O   2   2   4Direct   0.3331708800000000  0.2500000000000000  0.6895754500000000   0.6668291200000001  0.7500000000000000  0.3104245500000000   0.9881926800000000  0.2500000000000000  0.0786095500000000   0.0118073200000000  0.7500000000000000  0.9213904500000000   0.7664395500000000  0.2500000000000000  0.5515694300000000   0.2335604500000000  0.7500000000000000  0.4484305700000000   0.7516121300000000  0.2500000000000000  0.0611710100000000   0.2483878700000000  0.7500000000000000  0.9388289900000000vasp-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     4 0.000 0.000 0.000