# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/af301e2e-f6fd-48ff-8c19-87a16ef207e6/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 HoGaO3 / Pnma (62) / materials id 755416](https://mdr.nims.go.jp/datasets/7315afb0-b7c7-4b16-9566-0dcdcaa311ab)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  48</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 Ga O   1.0     5.5333486900000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.5103867299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2108436899999999 Ho Ga O   4   4  12Direct   0.0713416300000000  0.7500000000000000  0.5206246200000000   0.5713416300000000  0.7500000000000000  0.9793753800000000   0.4286583700000000  0.2500000000000000  0.0206246200000000   0.9286583700000000  0.2500000000000000  0.4793753800000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5381520400000002  0.2500000000000000  0.6127410900000000   0.8052984700000000  0.5572471500000000  0.6924626300000001   0.8052984700000000  0.9427528500000000  0.6924626300000001   0.3052984700000000  0.9427528500000000  0.8075373700000000   0.3052984700000000  0.5572471500000000  0.8075373700000000   0.0381520400000000  0.2500000000000000  0.8872589100000000   0.9618479599999999  0.7500000000000000  0.1127410900000000   0.6947015300000000  0.0572471500000000  0.1924626300000000   0.6947015300000000  0.4427528500000000  0.1924626300000000   0.1947015300000000  0.4427528500000000  0.3075373700000000   0.1947015300000000  0.0572471500000000  0.3075373700000000   0.4618479600000000  0.7500000000000000  0.3872589100000000vasp-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     4     3     4 0.000 0.000 0.000