# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e86916ee-ffe3-4340-a018-4159d7de0638/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 Li2HfO3 / C2/m (12) / materials id 756597](https://mdr.nims.go.jp/datasets/d04c38ed-43a4-4d25-8361-26f6ee612e19)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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>  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 = 648.744200     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 = 648.744200     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 Li Hf O   1.0     5.3434222000000000    0.0000000000000000   -0.0103553400000000     0.0000000000000000    9.1884834400000006    0.0000000000000000    -1.8106725500000000    0.0000000000000000    4.8685517400000000 Li Hf O   8   4  12Direct   0.0000000000000000  0.8452578100000000  0.0000000000000000   0.5000000000000000  0.6547421900000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.3452578100000000  0.0000000000000000   0.0000000000000000  0.1547421900000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.8321706600000001  0.5000000000000000   0.0000000000000000  0.6678293399999999  0.5000000000000000   0.0000000000000000  0.3321706600000000  0.5000000000000000   0.5000000000000000  0.1678293400000000  0.5000000000000000   0.7449543199999999  0.8248069400000000  0.2672670900000000   0.7550456800000001  0.6751930600000000  0.7327329100000000   0.7449543199999999  0.1751930600000000  0.2672670900000000   0.7268904300000000  0.0000000000000000  0.7395462400000000   0.7550456800000001  0.3248069400000000  0.7327329100000000   0.7731095700000000  0.5000000000000000  0.2604537600000000   0.2449543200000000  0.3248069400000000  0.2672670900000000   0.2550456800000000  0.1751930600000000  0.7327329100000000   0.2449543200000000  0.6751930600000000  0.2672670900000000   0.2268904300000000  0.5000000000000000  0.7395462400000000   0.2550456800000000  0.8248069400000000  0.7327329100000000   0.2731095700000000  0.0000000000000000  0.2604537600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     4     2     4 0.000 0.000 0.000