# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b847cc44-aa1a-439d-a0f4-e98b5185a99b/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 Ba3Hf2O7 / I4/mmm (139) / materials id 754128](https://mdr.nims.go.jp/datasets/bf6adfef-b975-4c7b-aae7-a9c7549e90a3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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/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 Ba Hf O   1.0     4.1512525699999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.1512525699999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   21.7267401999999983 Ba Hf O   6   4  14Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.8142511200000000   0.0000000000000000  0.0000000000000000  0.6857488800000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.3142511200000000   0.5000000000000000  0.5000000000000000  0.1857488800000000   0.5000000000000000  0.5000000000000000  0.5966674000000001   0.0000000000000000  0.0000000000000000  0.9033326000000000   0.0000000000000000  0.0000000000000000  0.0966674000000000   0.5000000000000000  0.5000000000000000  0.4033326000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.9043658500000000   0.0000000000000000  0.5000000000000000  0.5956341500000000   0.5000000000000000  0.5000000000000000  0.6919183600000001   0.0000000000000000  0.0000000000000000  0.8080816399999999   0.5000000000000000  0.0000000000000000  0.9043658500000000   0.5000000000000000  0.0000000000000000  0.5956341500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.4043658500000000   0.5000000000000000  0.0000000000000000  0.0956341500000000   0.0000000000000000  0.0000000000000000  0.1919183600000000   0.5000000000000000  0.5000000000000000  0.3080816400000000   0.0000000000000000  0.5000000000000000  0.4043658500000000   0.0000000000000000  0.5000000000000000  0.0956341500000000vasp-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     1 0.000 0.000 0.000