# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/68782121-4784-4889-9f64-ab84972ad1a9/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 ErInO3 / P6_3cm (185) / materials id 772217](https://mdr.nims.go.jp/datasets/99035ace-2a50-4d6e-9246-f383ab204c25)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>  24</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  72</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Er In O   1.0     6.2266322699999996    0.0000000000000000    0.0000000000000000    -3.1133161299999998    5.3924217199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.1717777500000004 Er In O   6   6  18Direct   0.6666666700000000  0.3333333300000000  0.2296089200000000   0.0000000000000000  0.0000000000000000  0.2659922500000000   0.0000000000000000  0.0000000000000000  0.7659922500000000   0.6666666700000000  0.3333333300000000  0.7296089200000000   0.3333333300000000  0.6666666700000000  0.7296089200000000   0.3333333300000000  0.6666666700000000  0.2296089200000000   0.3334307200000000  0.0000000000000000  0.4957165400000000   0.6665692800000000  0.0000000000000000  0.9957165400000000   0.0000000000000000  0.3334307200000000  0.4957165400000000   0.0000000000000000  0.6665692800000000  0.9957165400000000   0.3334307200000000  0.3334307200000000  0.9957165400000000   0.6665692800000000  0.6665692800000000  0.4957165400000000   0.3038544300000000  0.0000000000000000  0.6687761700000000   0.3651380700000000  0.0000000000000000  0.3249902100000000   0.6348619300000000  0.0000000000000000  0.8249902099999999   0.6961455700000000  0.0000000000000000  0.1687761700000000   0.6666666700000000  0.3333333300000000  0.0289675000000000   0.0000000000000000  0.0000000000000000  0.4596651600000000   0.0000000000000000  0.0000000000000000  0.9596651600000000   0.6666666700000000  0.3333333300000000  0.5289675000000000   0.0000000000000000  0.3038544300000000  0.6687761700000000   0.0000000000000000  0.3651380700000000  0.3249902100000000   0.3038544300000000  0.3038544300000000  0.1687761700000000   0.0000000000000000  0.6348619300000000  0.8249902099999999   0.0000000000000000  0.6961455700000000  0.1687761700000000   0.3651380700000000  0.3651380700000000  0.8249902099999999   0.3333333300000000  0.6666666700000000  0.5289675000000000   0.3333333300000000  0.6666666700000000  0.0289675000000000   0.6348619300000000  0.6348619300000000  0.3249902100000000   0.6961455700000000  0.6961455700000000  0.6687761700000000vasp-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     4     4     2 0.000 0.000 0.000