# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ac77e112-bceb-4ad5-ab32-bea4d08be998/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 Er3GaO6 / Cmc2_1 (36) / materials id 31115](https://mdr.nims.go.jp/datasets/48f80a72-da5b-4fd4-b5b1-8bde6c4151c7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 = 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 Ga Er   1.0     8.6939197700000008    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8956260000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3319285199999999 O Ga Er  24   4  12Direct   0.5000000000000000  0.2834819400000000  0.8325218700000000   0.5000000000000000  0.7165180600000001  0.3325218700000000   0.5000000000000000  0.4631373400000000  0.3432713500000000   0.5000000000000000  0.5368626599999999  0.8432713500000000   0.6603214800000000  0.9828561500000000  0.2956783000000000   0.3396785200000000  0.0171438500000000  0.7956783000000001   0.3396785200000000  0.9828561500000000  0.2956783000000000   0.6603214800000000  0.0171438500000000  0.7956783000000001   0.3400429900000000  0.7644454100000000  0.8088131700000000   0.6599570100000001  0.2355545900000000  0.3088131700000000   0.6599570100000001  0.7644454100000000  0.8088131700000000   0.3400429900000000  0.2355545900000000  0.3088131700000000   0.0000000000000000  0.7834819399999999  0.8325218700000000   0.0000000000000000  0.2165180600000000  0.3325218700000000   0.0000000000000000  0.9631373400000000  0.3432713500000000   0.0000000000000000  0.0368626600000000  0.8432713500000000   0.1603214800000000  0.4828561500000000  0.2956783000000000   0.8396785200000000  0.5171438500000001  0.7956783000000001   0.8396785200000000  0.4828561500000000  0.2956783000000000   0.1603214800000000  0.5171438500000001  0.7956783000000001   0.8400429899999999  0.2644454100000000  0.8088131700000000   0.1599570100000000  0.7355545900000000  0.3088131700000000   0.1599570100000000  0.2644454100000000  0.8088131700000000   0.8400429899999999  0.7355545900000000  0.3088131700000000   0.5000000000000000  0.3068264800000000  0.4920100800000000   0.5000000000000000  0.6931735200000000  0.9920100800000000   0.0000000000000000  0.8068264800000000  0.4920100800000000   0.0000000000000000  0.1931735200000000  0.9920100800000000   0.5000000000000000  0.1017982500000000  0.0709809100000000   0.5000000000000000  0.8982017500000000  0.5709809100000001   0.8071913700000000  0.8951613100000000  0.0212264400000000   0.1928086300000000  0.1048386900000000  0.5212264400000000   0.1928086300000000  0.8951613100000000  0.0212264400000000   0.8071913700000000  0.1048386900000000  0.5212264400000000   0.0000000000000000  0.6017982500000000  0.0709809100000000   0.0000000000000000  0.3982017500000000  0.5709809100000001   0.3071913700000000  0.3951613100000000  0.0212264400000000   0.6928086300000000  0.6048386900000000  0.5212264400000000   0.6928086300000000  0.3951613100000000  0.0212264400000000   0.3071913700000000  0.6048386900000000  0.5212264400000000vasp-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