# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/efcfdd40-e8b8-4d73-8b25-c23fc961cf21/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 Er2SiSeO4 / Pbcm (57) / materials id 17633](https://mdr.nims.go.jp/datasets/3cf7c670-689c-4cfb-9617-b73480e625d6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </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 Se Er   1.0     5.9256968600000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.8291529400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6241622600000003 O Si Se Er  16   4   4   8Direct   0.2782407000000000  0.4341807900000000  0.0330178500000000   0.2782407000000000  0.0658192100000000  0.9669821500000000   0.7217593000000000  0.9341807900000000  0.4669821500000000   0.7217593000000000  0.5658192100000000  0.5330178500000000   0.7217593000000000  0.5658192100000000  0.9669821500000000   0.7217593000000000  0.9341807900000000  0.0330178500000000   0.2782407000000000  0.0658192100000000  0.5330178500000000   0.2782407000000000  0.4341807900000000  0.4669821500000000   0.0585627400000000  0.7427736700000001  0.1223715000000000   0.0585627400000000  0.7427736700000001  0.3776285000000000   0.9414372600000001  0.2427736700000000  0.3776285000000000   0.9414372600000001  0.2572263300000000  0.6223715000000001   0.9414372600000001  0.2572263300000000  0.8776285000000000   0.9414372600000001  0.2427736700000000  0.1223715000000000   0.0585627400000000  0.7572263299999999  0.6223715000000001   0.0585627400000000  0.7572263299999999  0.8776285000000000   0.1119151300000000  0.2500000000000000  0.0000000000000000   0.8880848700000000  0.7500000000000000  0.0000000000000000   0.8880848700000000  0.7500000000000000  0.5000000000000000   0.1119151300000000  0.2500000000000000  0.5000000000000000   0.5797781100000000  0.8744840700000001  0.7500000000000000   0.5797781100000000  0.6255159299999999  0.2500000000000000   0.4202218900000000  0.3744840700000000  0.7500000000000000   0.4202218900000000  0.1255159300000000  0.2500000000000000   0.6069324000000000  0.2500000000000000  0.5000000000000000   0.6069324000000000  0.2500000000000000  0.0000000000000000   0.3930676000000000  0.7500000000000000  0.5000000000000000   0.3930676000000000  0.7500000000000000  0.0000000000000000   0.8676114400000000  0.5267731600000001  0.7500000000000000   0.8676114400000000  0.9732268400000000  0.2500000000000000   0.1323885600000000  0.0267731600000000  0.7500000000000000   0.1323885600000000  0.4732268400000000  0.2500000000000000vasp-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