# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/102536dd-f922-45af-9321-1a512cacb09a/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 ZnSiO3 / C2/c (15) / materials id 562182](https://mdr.nims.go.jp/datasets/90c01481-4397-44a0-9b2c-0d6addf9aac4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </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>  48</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 Zn Si O   1.0     9.8079133400000007    0.0000000000000000    0.0364241200000000     0.0000000000000000    9.2376543400000006    0.0000000000000000    -2.0047463500000000    0.0000000000000000    4.9293886899999997 Zn Si O   8   8  24Direct   0.5000000000000000  0.3910148100000000  0.2500000000000000   0.5000000000000000  0.7315050500000000  0.2500000000000000   0.5000000000000000  0.2684949500000000  0.7500000000000000   0.5000000000000000  0.6089851900000001  0.7500000000000000   0.0000000000000000  0.8910148100000000  0.2500000000000000   0.0000000000000000  0.2315050500000000  0.2500000000000000   0.0000000000000000  0.7684949500000000  0.7500000000000000   0.0000000000000000  0.1089851900000000  0.7500000000000000   0.6964492200000000  0.9158003900000000  0.7323085000000000   0.3035507800000000  0.0841996100000000  0.2676915000000000   0.6964492200000000  0.0841996100000000  0.2323085000000000   0.3035507800000000  0.9158003900000000  0.7676915000000000   0.1964492200000000  0.4158003900000000  0.7323085000000000   0.8035507800000000  0.5841996100000000  0.2676915000000000   0.1964492200000000  0.5841996100000000  0.2323085000000000   0.8035507800000000  0.4158003900000000  0.7676915000000000   0.6431207999999999  0.0271882800000000  0.4726716600000000   0.6431207999999999  0.9728117200000000  0.9726716600000000   0.3568792000000000  0.0271882800000000  0.0273283400000000   0.3799980500000000  0.7600093000000000  0.8759737000000000   0.3799980500000000  0.2399907000000000  0.3759737000000000   0.1228026200000000  0.9150920100000000  0.6434345100000001   0.1228026200000000  0.0849079900000000  0.1434345100000000   0.3568792000000000  0.9728117200000000  0.5273283400000000   0.6200019500000000  0.2399907000000000  0.1240263000000000   0.6200019500000000  0.7600093000000000  0.6240262999999999   0.8771973800000000  0.0849079900000000  0.3565654900000000   0.8771973800000000  0.9150920100000000  0.8565654900000000   0.1431208000000000  0.5271882800000001  0.4726716600000000   0.1431208000000000  0.4728117200000000  0.9726716600000000   0.8568792000000001  0.5271882800000001  0.0273283400000000   0.8799980500000000  0.2600093000000000  0.8759737000000000   0.8799980500000000  0.7399907000000000  0.3759737000000000   0.6228026200000000  0.4150920100000000  0.6434345100000001   0.6228026200000000  0.5849079900000000  0.1434345100000000   0.8568792000000001  0.4728117200000000  0.5273283400000000   0.1200019500000000  0.7399907000000000  0.1240263000000000   0.1200019500000000  0.2600093000000000  0.6240262999999999   0.3771973800000000  0.5849079900000000  0.3565654900000000   0.3771973800000000  0.4150920100000000  0.8565654900000000vasp-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