# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ff44864c-772a-4d8d-9c84-e4f45707858e/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 Ho(ClO4)3 / P6_3/m (176) / materials id 770426](https://mdr.nims.go.jp/datasets/9ee817da-3d7d-4a5e-8157-7af41d003c8d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_3 06Sep2000                </c></rc>    <rc><c>  12</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </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/POSCAR-unitcell Ho Cl O   1.0     9.2369333200000003   -0.0000000200000000    0.0000000000000000    -4.6184666600000002    7.9994189300000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5604346299999996 Ho Cl O   2   6  24Direct   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.2949432700000000  0.3894774700000000  0.2500000000000000   0.6105225300000000  0.9054657900000000  0.2500000000000000   0.0945342100000000  0.7050567300000000  0.2500000000000000   0.9054657900000000  0.2949432700000000  0.7500000000000000   0.3894774700000000  0.0945342100000000  0.7500000000000000   0.7050567300000000  0.6105225300000000  0.7500000000000000   0.1927910600000000  0.2139431200000000  0.2500000000000000   0.5270751600000000  0.5546808100000000  0.7500000000000000   0.2578798000000000  0.4605418300000000  0.0387176200000000   0.2578798000000000  0.4605418300000000  0.4612823800000000   0.0276056700000000  0.4729248400000000  0.7500000000000000   0.5394581700000001  0.7973379700000001  0.4612823800000000   0.5394581700000001  0.7973379700000001  0.0387176200000000   0.7860568800000001  0.9788479500000000  0.2500000000000000   0.2026620300000000  0.7421202000000000  0.0387176200000000   0.2026620300000000  0.7421202000000000  0.4612823800000000   0.9788479500000000  0.1927910600000000  0.7500000000000000   0.5546808100000000  0.0276056700000000  0.2500000000000000   0.4453191900000000  0.9723943300000000  0.7500000000000000   0.0211520500000000  0.8072089400000000  0.2500000000000000   0.7973379700000001  0.2578798000000000  0.5387176200000000   0.7973379700000001  0.2578798000000000  0.9612823800000000   0.2139431200000000  0.0211520500000000  0.7500000000000000   0.4605418300000000  0.2026620300000000  0.9612823800000000   0.4605418300000000  0.2026620300000000  0.5387176200000000   0.9723943300000000  0.5270751600000000  0.2500000000000000   0.7421202000000000  0.5394581700000001  0.9612823800000000   0.7421202000000000  0.5394581700000001  0.5387176200000000   0.4729248400000000  0.4453191900000000  0.2500000000000000   0.8072089400000000  0.7860568800000001  0.7500000000000000vasp-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     2     4 0.000 0.000 0.000