# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/780c5a34-5e17-4380-8417-95021238e101/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 Sr3SiO5 / I4/mcm (140) / materials id 979932](https://mdr.nims.go.jp/datasets/fcacc1cb-3246-4beb-b26d-b51f614c3aea)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 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>  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 Sr Si O   1.0     6.8329994400000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.8329994400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8025749999999992 Sr Si O  12   4  20Direct   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.3188357100000000  0.8188357100000000  0.5000000000000000   0.6811642900000000  0.1811642900000000  0.5000000000000000   0.8188357100000000  0.6811642900000000  0.5000000000000000   0.1811642900000000  0.3188357100000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.8188357100000000  0.3188357100000000  0.0000000000000000   0.1811642900000000  0.6811642900000000  0.0000000000000000   0.3188357100000000  0.1811642900000000  0.0000000000000000   0.6811642900000000  0.8188357100000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3655175200000000  0.1344824800000000  0.6571408700000000   0.6344824800000000  0.8655175200000000  0.6571408700000000   0.8655175200000000  0.3655175200000000  0.3428591300000000   0.1344824800000000  0.6344824800000000  0.3428591300000000   0.3655175200000000  0.1344824800000000  0.3428591300000000   0.6344824800000000  0.8655175200000000  0.3428591300000000   0.1344824800000000  0.6344824800000000  0.6571408700000000   0.8655175200000000  0.3655175200000000  0.6571408700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.8655175200000000  0.6344824800000000  0.1571408700000000   0.1344824800000000  0.3655175200000000  0.1571408700000000   0.3655175200000000  0.8655175200000000  0.8428591300000000   0.6344824800000000  0.1344824800000000  0.8428591300000000   0.8655175200000000  0.6344824800000000  0.8428591300000000   0.1344824800000000  0.3655175200000000  0.8428591300000000   0.6344824800000000  0.1344824800000000  0.1571408700000000   0.3655175200000000  0.8655175200000000  0.1571408700000000vasp-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     3     3     2 0.000 0.000 0.000