# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bef3b13f-86fb-4c2a-8b8d-952f6b645d30/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 SrTiSi2O7 / Cmcm (63) / materials id 559208](https://mdr.nims.go.jp/datasets/d14795c6-1eab-4243-b81d-8e21a486835b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  56</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 Sr Ti Si O   1.0     5.3558868600000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.4319287299999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.0864276700000000 Sr Ti Si O   4   4   8  28Direct   0.0000000000000000  0.6977178399999999  0.7500000000000000   0.5000000000000000  0.8022821600000000  0.2500000000000000   0.5000000000000000  0.1977178400000000  0.7500000000000000   0.0000000000000000  0.3022821600000000  0.2500000000000000   0.0000000000000000  0.6093393700000000  0.2500000000000000   0.5000000000000000  0.8906606300000000  0.7500000000000000   0.5000000000000000  0.1093393700000000  0.2500000000000000   0.0000000000000000  0.3906606300000000  0.7500000000000000   0.0000000000000000  0.8901208600000000  0.0245230400000000   0.0000000000000000  0.8901208600000000  0.4754769600000000   0.5000000000000000  0.6098791400000000  0.5245230400000001   0.5000000000000000  0.6098791400000000  0.9754769599999999   0.5000000000000000  0.3901208600000000  0.0245230400000000   0.5000000000000000  0.3901208600000000  0.4754769600000000   0.0000000000000000  0.1098791400000000  0.5245230400000001   0.0000000000000000  0.1098791400000000  0.9754769599999999   0.5000000000000000  0.6409330100000000  0.7500000000000000   0.5000000000000000  0.9929607300000000  0.2500000000000000   0.2483888300000000  0.6550516399999999  0.4372035400000000   0.2483888300000000  0.6550516399999999  0.0627964600000000   0.7483888300000000  0.8449483600000001  0.5627964599999999   0.0000000000000000  0.8590669900000000  0.2500000000000000   0.2516111700000000  0.8449483600000001  0.5627964599999999   0.7516111700000000  0.6550516399999999  0.4372035400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2516111700000000  0.8449483600000001  0.9372035400000001   0.7516111700000000  0.6550516399999999  0.0627964600000000   0.0000000000000000  0.5070392699999999  0.7500000000000000   0.7483888300000000  0.8449483600000001  0.9372035400000001   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.1409330100000000  0.7500000000000000   0.0000000000000000  0.4929607300000000  0.2500000000000000   0.7483888300000000  0.1550516400000000  0.4372035400000000   0.7483888300000000  0.1550516400000000  0.0627964600000000   0.2483888300000000  0.3449483600000000  0.5627964599999999   0.5000000000000000  0.3590669900000000  0.2500000000000000   0.7516111700000000  0.3449483600000000  0.5627964599999999   0.2516111700000000  0.1550516400000000  0.4372035400000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7516111700000000  0.3449483600000000  0.9372035400000001   0.2516111700000000  0.1550516400000000  0.0627964600000000   0.5000000000000000  0.0070392700000000  0.7500000000000000   0.2483888300000000  0.3449483600000000  0.9372035400000001   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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     3 0.000 0.000 0.000