# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b4e0ad4a-f416-420a-95ce-e8baf0735157/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 YClO / R-3m (166) / materials id 552120](https://mdr.nims.go.jp/datasets/85ac9643-2ba0-4e87-82bc-0ae71f0eda86)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  24</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 Cl Y O   1.0     3.7651126499999998    0.0000000000000000    0.0000000000000000    -1.8825563300000001    3.2606831999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   28.8478483700000012 Cl Y O   6   6   6Direct   0.0000000000000000  0.0000000000000000  0.8914016900000000   0.3333333300000000  0.6666666700000000  0.7752649800000000   0.6666666700000000  0.3333333300000000  0.2247350200000000   0.0000000000000000  0.0000000000000000  0.1085983100000000   0.3333333300000000  0.6666666700000000  0.5580683600000000   0.6666666700000000  0.3333333300000000  0.4419316400000000   0.0000000000000000  0.0000000000000000  0.7157590400000000   0.3333333300000000  0.6666666700000000  0.9509076200000000   0.6666666700000000  0.3333333300000000  0.0490923800000000   0.0000000000000000  0.0000000000000000  0.2842409600000000   0.3333333300000000  0.6666666700000000  0.3824257100000000   0.6666666700000000  0.3333333300000000  0.6175742900000001   0.6666666700000000  0.3333333300000000  0.6958656700000000   0.6666666700000000  0.3333333300000000  0.9708010000000000   0.3333333300000000  0.6666666700000000  0.0291990000000000   0.3333333300000000  0.6666666700000000  0.3041343300000000   0.0000000000000000  0.0000000000000000  0.3625323400000000   0.0000000000000000  0.0000000000000000  0.6374676600000000vasp-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     6     6     1 0.000 0.000 0.000