# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a2d03bd4-fedf-45da-a84c-09c88715dc9a/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 Er3GaS6 / Cmc2_1 (36) / materials id 7290](https://mdr.nims.go.jp/datasets/d38621fb-ad36-40d0-bcd3-73734631466e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  24</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 = 367.498300     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 S Ga Er   1.0    10.4766305400000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.9725778199999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.3281737800000002 S Ga Er  24   4  12Direct   0.0000000000000000  0.5387897200000000  0.9378351900000000   0.0000000000000000  0.4612102800000000  0.4378351900000000   0.0000000000000000  0.2806071600000000  0.9337254600000000   0.0000000000000000  0.7193928400000000  0.4337254600000000   0.1626388200000000  0.0326831700000000  0.9559259700000000   0.8373611800000000  0.9673168300000000  0.4559259700000000   0.8373611800000000  0.0326831700000000  0.9559259700000000   0.1626388200000000  0.9673168300000000  0.4559259700000000   0.8320364300000000  0.2325589100000000  0.4726638000000000   0.1679635700000000  0.7674410899999999  0.9726638000000000   0.1679635700000000  0.2325589100000000  0.4726638000000000   0.8320364300000000  0.7674410899999999  0.9726638000000000   0.5000000000000000  0.0387897200000000  0.9378351900000000   0.5000000000000000  0.9612102800000000  0.4378351900000000   0.5000000000000000  0.7806071600000000  0.9337254600000000   0.5000000000000000  0.2193928400000000  0.4337254600000000   0.6626388200000000  0.5326831700000000  0.9559259700000000   0.3373611800000000  0.4673168300000000  0.4559259700000000   0.3373611800000000  0.5326831700000000  0.9559259700000000   0.6626388200000000  0.4673168300000000  0.4559259700000000   0.3320364300000000  0.7325589100000001  0.4726638000000000   0.6679635700000000  0.2674410900000000  0.9726638000000000   0.6679635700000000  0.7325589100000001  0.4726638000000000   0.3320364300000000  0.2674410900000000  0.9726638000000000   0.0000000000000000  0.2980252100000000  0.2885812700000000   0.0000000000000000  0.7019747900000000  0.7885812700000000   0.5000000000000000  0.7980252100000000  0.2885812700000000   0.5000000000000000  0.2019747900000000  0.7885812700000000   0.0000000000000000  0.0971318800000000  0.6598382800000000   0.0000000000000000  0.9028681199999999  0.1598382800000000   0.6840434100000000  0.9015688500000000  0.7551201300000000   0.3159565900000000  0.0984311500000000  0.2551201300000000   0.3159565900000000  0.9015688500000000  0.7551201300000000   0.6840434100000000  0.0984311500000000  0.2551201300000000   0.5000000000000000  0.5971318800000001  0.6598382800000000   0.5000000000000000  0.4028681200000000  0.1598382800000000   0.1840434100000000  0.4015688500000000  0.7551201300000000   0.8159565900000000  0.5984311500000000  0.2551201300000000   0.8159565900000000  0.4015688500000000  0.7551201300000000   0.1840434100000000  0.5984311500000000  0.2551201300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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     3 0.000 0.000 0.000