# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d4a3667f-c4e4-4bd2-828a-6a5d7d17ebaf/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 Er2Hf2O7 / Fd-3m (227) / materials id 557890](https://mdr.nims.go.jp/datasets/062918a6-c577-4bf8-afef-a2f5bfdb127d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <rc><c>  56</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 Er Hf O   1.0    10.3263758200000009    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3263758200000009    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3263758200000009 Er Hf O  16  16  56Direct   0.3750000000000000  0.6250000000000000  0.3750000000000000   0.6250000000000000  0.3750000000000000  0.3750000000000000   0.3750000000000000  0.3750000000000000  0.6250000000000000   0.6250000000000000  0.6250000000000000  0.6250000000000000   0.3750000000000000  0.1250000000000000  0.8750000000000000   0.6250000000000000  0.8750000000000000  0.8750000000000000   0.3750000000000000  0.8750000000000000  0.1250000000000000   0.6250000000000000  0.1250000000000000  0.1250000000000000   0.8750000000000000  0.6250000000000000  0.8750000000000000   0.1250000000000000  0.3750000000000000  0.8750000000000000   0.8750000000000000  0.3750000000000000  0.1250000000000000   0.1250000000000000  0.6250000000000000  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0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2158066000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.0341934000000000  0.7500000000000000   0.0341934000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2841934000000000   0.7500000000000000  0.2500000000000000  0.5341933999999999   0.7500000000000000  0.9658066000000000  0.2500000000000000   0.5000000000000000  0.2841934000000000  0.0000000000000000   0.7841934000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.9658066000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2158066000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7158066000000001   0.4658066000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7158066000000001  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.5341933999999999  0.7500000000000000   0.5341933999999999  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2841934000000000   0.2500000000000000  0.7500000000000000  0.5341933999999999   0.2500000000000000  0.4658066000000000  0.2500000000000000   0.0000000000000000  0.7841934000000000  0.0000000000000000   0.2841934000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.9658066000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7158066000000001  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7158066000000001   0.9658066000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7158066000000001  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.0341934000000000  0.2500000000000000   0.5341933999999999  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7841934000000000   0.2500000000000000  0.2500000000000000  0.0341934000000000   0.2500000000000000  0.9658066000000000  0.7500000000000000   0.0000000000000000  0.2841934000000000  0.5000000000000000   0.2841934000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.4658066000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2158066000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2158066000000000   0.9658066000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  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     2 0.000 0.000 0.000