# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c80d2b91-90b2-4270-932a-7c778dc240fb/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 Ti(SiO3)2 / Pbca (61) / materials id 766596](https://mdr.nims.go.jp/datasets/e81f0521-aac1-4589-ac97-51c35ae80b51)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  32</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  96</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 Ti Si O   1.0     5.3028520500000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   18.0620395999999985    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.7594253999999996 Ti Si O   8  16  48Direct   0.6068284500000001  0.6260758900000001  0.6418640600000001   0.1068284500000000  0.6260758900000001  0.8581359400000000   0.1068284500000000  0.8739241100000000  0.3581359400000000   0.6068284500000001  0.8739241100000000  0.1418640600000000   0.3931715500000000  0.1260758900000000  0.8581359400000000   0.8931715500000000  0.1260758900000000  0.6418640600000001   0.3931715500000000  0.3739241100000000  0.3581359400000000   0.8931715500000000  0.3739241100000000  0.1418640600000000   0.7073502100000000  0.5235343600000000  0.3336741100000000   0.2073502100000000  0.5235343600000000  0.1663258900000000   0.4418761000000000  0.7252910600000000  0.3344522400000000   0.9418761000000000  0.7252910600000000  0.1655477600000000   0.4418761000000000  0.7747089400000000  0.8344522400000001   0.9418761000000000  0.7747089400000000  0.6655477599999999   0.7073502100000000  0.9764656400000000  0.8336741100000000   0.2073502100000000  0.9764656400000000  0.6663258900000000   0.7926497900000000  0.0235343600000000  0.3336741100000000   0.2926497900000000  0.0235343600000000  0.1663258900000000   0.0581239000000000  0.2252910600000000  0.3344522400000000   0.5581239000000000  0.2252910600000000  0.1655477600000000   0.0581239000000000  0.2747089400000000  0.8344522400000001   0.5581239000000000  0.2747089400000000  0.6655477599999999   0.7926497900000000  0.4764656400000000  0.8336741100000000   0.2926497900000000  0.4764656400000000  0.6663258900000000   0.9563213000000000  0.5547404700000000  0.2493430400000000   0.4563213000000000  0.5547404700000000  0.2506569600000000   0.7961874200000000  0.5677680100000000  0.8173324200000001   0.2961874200000000  0.5677680100000000  0.6826675799999999   0.7119182100000000  0.5547689499999999  0.5083829700000000   0.2119182100000000  0.5547689499999999  0.9916170300000000   0.4246424000000000  0.6832054000000001  0.8215919100000000   0.9246424000000000  0.6832054000000001  0.6784080900000000   0.9818668300000000  0.6945557600000001  0.9921100400000000   0.4818668300000000  0.6945557600000001  0.5078899600000000   0.6775223699999999  0.6951548200000000  0.2340355300000000   0.1775223700000000  0.6951548200000000  0.2659644700000000   0.1775223700000000  0.8048451800000000  0.7659644700000000   0.6775223699999999  0.8048451800000000  0.7340355300000000   0.9818668300000000  0.8054442400000000  0.4921100400000000   0.4818668300000000  0.8054442400000000  0.0078899600000000   0.4246424000000000  0.8167946000000000  0.3215919100000000   0.9246424000000000  0.8167946000000000  0.1784080900000000   0.7119182100000000  0.9452310500000000  0.0083829700000000   0.2119182100000000  0.9452310500000000  0.4916170300000000   0.7961874200000000  0.9322319900000000  0.3173324200000000   0.2961874200000000  0.9322319900000000  0.1826675800000000   0.4563213000000000  0.9452595300000000  0.7506569600000000   0.9563213000000000  0.9452595300000000  0.7493430400000001   0.0436787000000000  0.0547404700000000  0.2506569600000000   0.5436787000000001  0.0547404700000000  0.2493430400000000   0.7038125800000000  0.0677680100000000  0.8173324200000001   0.2038125800000000  0.0677680100000000  0.6826675799999999   0.7880817900000000  0.0547689500000000  0.5083829700000000   0.2880817900000000  0.0547689500000000  0.9916170300000000   0.0753576000000000  0.1832054000000000  0.8215919100000000   0.5753576000000000  0.1832054000000000  0.6784080900000000   0.5181331700000000  0.1945557600000000  0.9921100400000000   0.0181331700000000  0.1945557600000000  0.5078899600000000   0.3224776300000000  0.1951548200000000  0.2659644700000000   0.8224776300000000  0.1951548200000000  0.2340355300000000   0.3224776300000000  0.3048451800000000  0.7659644700000000   0.8224776300000000  0.3048451800000000  0.7340355300000000   0.5181331700000000  0.3054442400000000  0.4921100400000000   0.0181331700000000  0.3054442400000000  0.0078899600000000   0.0753576000000000  0.3167946000000000  0.3215919100000000   0.5753576000000000  0.3167946000000000  0.1784080900000000   0.7880817900000000  0.4452310500000000  0.0083829700000000   0.2880817900000000  0.4452310500000000  0.4916170300000000   0.7038125800000000  0.4322319900000000  0.3173324200000000   0.2038125800000000  0.4322319900000000  0.1826675800000000   0.0436787000000000  0.4452595300000000  0.7506569600000000   0.5436787000000001  0.4452595300000000  0.7493430400000001vasp-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     4     1     2 0.000 0.000 0.000