# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2a9bc76d-788c-4384-9c57-17d74b3c47e3/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 / C2/c (15) / materials id 25301](https://mdr.nims.go.jp/datasets/5a1419a4-69cf-4289-ba57-50c626ff583e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 Si Ti   1.0     9.6390380600000007    0.0000000000000000    0.0143960500000000     0.0000000000000000    8.7434483000000007    0.0000000000000000    -1.8181554499999999    0.0000000000000000    5.0123562599999998 O Si Ti  24   8   4Direct   0.6154158900000000  0.4311826000000000  0.1321804100000000   0.6154158900000000  0.5688173999999999  0.6321804100000000   0.8596122200000000  0.2415471400000000  0.2722819100000000   0.8584591100000000  0.5091331500000000  0.0425108300000000   0.8596122200000000  0.7584528600000000  0.7722819100000000   0.8584591100000000  0.4908668500000000  0.5425108300000000   0.1415408900000000  0.5091331500000000  0.4574891700000000   0.1403877800000000  0.2415471400000000  0.2277180900000000   0.1415408900000000  0.4908668500000000  0.9574891700000000   0.1403877800000000  0.7584528600000000  0.7277180900000000   0.3845841100000000  0.4311826000000000  0.3678195900000000   0.3845841100000000  0.5688173999999999  0.8678195900000000   0.1154158900000000  0.9311826000000000  0.1321804100000000   0.1154158900000000  0.0688174000000000  0.6321804100000000   0.3596122200000000  0.7415471400000000  0.2722819100000000   0.3584591100000000  0.0091331500000000  0.0425108300000000   0.3596122200000000  0.2584528600000000  0.7722819100000000   0.3584591100000000  0.9908668500000000  0.5425108300000000   0.6415408899999999  0.0091331500000000  0.4574891700000000   0.6403877800000000  0.7415471400000000  0.2277180900000000   0.6415408899999999  0.9908668500000000  0.9574891700000000   0.6403877800000000  0.2584528600000000  0.7277180900000000   0.8845841100000000  0.9311826000000000  0.3678195900000000   0.8845841100000000  0.0688174000000000  0.8678195900000000   0.7975683200000000  0.4164791000000000  0.2474369100000000   0.7975683200000000  0.5835209000000000  0.7474369100000000   0.2024316800000000  0.4164791000000000  0.2525630900000000   0.2024316800000000  0.5835209000000000  0.7525630900000000   0.2975683200000000  0.9164791000000000  0.2474369100000000   0.2975683200000000  0.0835209000000000  0.7474369100000000   0.7024316800000000  0.9164791000000000  0.2525630900000000   0.7024316800000000  0.0835209000000000  0.7525630900000000   0.0000000000000000  0.1072134800000000  0.2500000000000000   0.0000000000000000  0.8927865200000000  0.7500000000000000   0.5000000000000000  0.6072134800000000  0.2500000000000000   0.5000000000000000  0.3927865200000000  0.7500000000000000vasp-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     2     4 0.000 0.000 0.000