# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ed06cc99-7a06-4ed9-be28-d2fc8edc62d2/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 Y2HfO5 / C2/c (15) / materials id 753917](https://mdr.nims.go.jp/datasets/d1db1001-9e26-4ac5-b3c4-966eb677c94b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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>  80</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 Y Hf O   1.0    11.7233998400000008    0.0000000000000000   -0.0340872400000000     0.0000000000000000    5.4452355800000003    0.0000000000000000    -3.0184173400000001    0.0000000000000000    6.9534982100000002 Y Hf O   8   4  20Direct   0.6394597100000000  0.9936525200000000  0.7522135800000000   0.6394597100000000  0.0063474800000000  0.2522135800000000   0.8605402900000000  0.4936525200000000  0.7477864200000000   0.8605402900000000  0.5063474800000001  0.2477864200000000   0.1394597100000000  0.4936525200000000  0.7522135800000000   0.1394597100000000  0.5063474800000001  0.2522135800000000   0.3605402900000000  0.9936525200000000  0.7477864200000000   0.3605402900000000  0.0063474800000000  0.2477864200000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5740570000000000  0.1732835300000000  0.9566280200000000   0.5740570000000000  0.8267164700000000  0.4566280200000000   0.6740279300000001  0.3463756200000000  0.6463759600000001   0.8259720699999999  0.8463756200000000  0.8536240400000000   0.6740279300000001  0.6536243800000000  0.1463759600000000   0.8259720699999999  0.1536243800000000  0.3536240400000000   0.9259430000000000  0.6732835300000000  0.5433719800000000   0.0000000000000000  0.1773034200000000  0.7500000000000000   0.9259430000000000  0.3267164700000000  0.0433719800000000   0.0000000000000000  0.8226965800000000  0.2500000000000000   0.0740570000000000  0.6732835300000000  0.9566280200000000   0.0740570000000000  0.3267164700000000  0.4566280200000000   0.1740279300000000  0.8463756200000000  0.6463759600000001   0.3259720700000000  0.3463756200000000  0.8536240400000000   0.1740279300000000  0.1536243800000000  0.1463759600000000   0.3259720700000000  0.6536243800000000  0.3536240400000000   0.4259430000000000  0.1732835300000000  0.5433719800000000   0.5000000000000000  0.6773034200000000  0.7500000000000000   0.4259430000000000  0.8267164700000000  0.0433719800000000   0.5000000000000000  0.3226965800000000  0.2500000000000000vasp-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     4     3 0.000 0.000 0.000