# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/eda6d721-d903-4fae-b675-673069067ab1/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 Y2TiO5 / Pnma (62) / materials id 17559](https://mdr.nims.go.jp/datasets/a4545a4e-d476-479b-b654-4f4b9742e316)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  60</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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 Ti Y   1.0    10.2943800499999991    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.6646360699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1915849900000008 O Ti Y  20   4   8Direct   0.7634209700000000  0.2500000000000000  0.3839866800000000   0.2365790300000000  0.7500000000000000  0.6160133200000000   0.2634209700000000  0.2500000000000000  0.1160133200000000   0.7365790300000000  0.7500000000000000  0.8839866800000000   0.0049593600000000  0.2500000000000000  0.6543975700000000   0.9950406400000000  0.7500000000000000  0.3456024300000000   0.5049593600000000  0.2500000000000000  0.8456024300000000   0.4950406400000000  0.7500000000000000  0.1543975700000000   0.7557223200000001  0.2500000000000000  0.7294163000000000   0.2442776800000000  0.7500000000000000  0.2705837000000000   0.2557223200000000  0.2500000000000000  0.7705837000000000   0.7442776799999999  0.7500000000000000  0.2294163000000000   0.5059962900000000  0.7500000000000000  0.6048662200000000   0.4940037100000000  0.2500000000000000  0.3951337800000000   0.0059962900000000  0.7500000000000000  0.8951337800000000   0.9940037100000000  0.2500000000000000  0.1048662200000000   0.7753088200000000  0.7500000000000000  0.5439690800000000   0.2246911800000000  0.2500000000000000  0.4560309200000000   0.2753088200000000  0.7500000000000000  0.9560309200000000   0.7246911800000000  0.2500000000000000  0.0439690800000000   0.6732963700000000  0.2500000000000000  0.8812257700000000   0.3267036300000000  0.7500000000000000  0.1187742300000000   0.1732963700000000  0.2500000000000000  0.6187742300000000   0.8267036300000000  0.7500000000000000  0.3812257700000000   0.6358510700000000  0.2500000000000000  0.5563985499999999   0.3641489300000000  0.7500000000000000  0.4436014500000000   0.1358510700000000  0.2500000000000000  0.9436014500000000   0.8641489300000000  0.7500000000000000  0.0563985500000000   0.6161134699999999  0.2500000000000000  0.2239290000000000   0.3838865300000000  0.7500000000000000  0.7760710000000000   0.1161134700000000  0.2500000000000000  0.2760710000000000   0.8838865300000001  0.7500000000000000  0.7239290000000000vasp-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     5     2 0.000 0.000 0.000