# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d0accb4b-94d0-489c-b7a5-08e7279f5a6c/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 La2Hf2O7 / Fd-3m (227) / materials id 12533](https://mdr.nims.go.jp/datasets/f6e152f5-dc63-478e-a86c-2f1af2911f79)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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>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 O La Hf   1.0    10.6857956600000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6857956600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6857956600000001 O La Hf  56  16  16Direct   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.9558075600000000   0.0000000000000000  0.0000000000000000  0.2058075600000000   0.9558075600000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.0441924400000000  0.2500000000000000   0.7500000000000000  0.9558075600000000  0.2500000000000000   0.0441924400000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.5441924400000000   0.0000000000000000  0.2941924400000000  0.5000000000000000   0.5000000000000000  0.2058075600000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  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ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000