# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e61177f7-787c-4aa2-a134-d5ef68e85e4d/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 La2HfO5 / Pnma (62) / materials id 771121](https://mdr.nims.go.jp/datasets/4e1c9f7b-3188-4b14-a1d7-ef7f0f5ca4cc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <rc><c>  60</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 La Hf O   1.0     7.6635153899999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.8691724800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.3408682399999989 La Hf O   8   4  20Direct   0.8840394900000000  0.7500000000000000  0.0831695700000000   0.8669375600000000  0.7500000000000000  0.7438375500000001   0.6330624400000000  0.2500000000000000  0.2438375500000000   0.6159605100000001  0.2500000000000000  0.5831695700000000   0.3840394900000000  0.7500000000000000  0.4168304300000000   0.3669375600000000  0.7500000000000000  0.7561624500000000   0.1330624400000000  0.2500000000000000  0.2561624500000000   0.1159605100000000  0.2500000000000000  0.9168304300000000   0.8783701600000000  0.7500000000000000  0.4296058300000000   0.6216298400000000  0.2500000000000000  0.9296058300000000   0.3783701600000000  0.7500000000000000  0.0703941700000000   0.1216298400000000  0.2500000000000000  0.5703941699999999   0.8922760199999999  0.2500000000000000  0.1728142000000000   0.9084341900000000  0.2500000000000000  0.4672876000000000   0.9126603900000000  0.2500000000000000  0.6518308900000001   0.8498910500000000  0.2500000000000000  0.9982407500000000   0.7132488000000000  0.7500000000000000  0.3324664700000000   0.7867512000000000  0.2500000000000000  0.8324664700000000   0.6501089500000000  0.7500000000000000  0.4982407500000000   0.5873396100000000  0.7500000000000000  0.1518308900000000   0.5915658100000001  0.7500000000000000  0.9672876000000000   0.6077239800000001  0.7500000000000000  0.6728141999999999   0.3922760200000000  0.2500000000000000  0.3271858000000000   0.4084341900000000  0.2500000000000000  0.0327124000000000   0.4126603900000000  0.2500000000000000  0.8481691099999999   0.3498910500000000  0.2500000000000000  0.5017592500000000   0.2132488000000000  0.7500000000000000  0.1675335300000000   0.2867512000000000  0.2500000000000000  0.6675335300000000   0.1501089500000000  0.7500000000000000  0.0017592500000000   0.0873396100000000  0.7500000000000000  0.3481691100000000   0.0915658100000000  0.7500000000000000  0.5327124000000000   0.1077239800000000  0.7500000000000000  0.8271858000000000vasp-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     3     5     1 0.000 0.000 0.000