# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1a5505a1-3853-4c5b-a9b2-368ccfe2d389/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 RbDy(SO4)2 / Pnna (52) / materials id 18109](https://mdr.nims.go.jp/datasets/6408486a-a533-48f6-9fe8-650e7a281c80)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_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 S Rb Dy   1.0     9.4342980599999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.1956521799999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2905315899999996 O S Rb Dy  32   8   4   4Direct   0.8466261200000000  0.1006408800000000  0.0140665600000000   0.6533738800000000  0.8993591200000000  0.0140665600000000   0.8466261200000000  0.3993591200000000  0.4859334400000000   0.6533738800000000  0.6006408800000000  0.4859334400000000   0.1533738800000000  0.8993591200000000  0.9859334400000000   0.3466261200000000  0.1006408800000000  0.9859334400000000   0.1533738800000000  0.6006408800000000  0.5140665600000001   0.3466261200000000  0.3993591200000000  0.5140665600000001   0.8423410300000000  0.1438648300000000  0.5630112899999999   0.6576589700000000  0.8561351699999999  0.5630112899999999   0.8423410300000000  0.3561351700000000  0.9369887100000001   0.6576589700000000  0.6438648300000001  0.9369887100000001   0.1576589700000000  0.8561351699999999  0.4369887100000000   0.3423410300000000  0.1438648300000000  0.4369887100000000   0.1576589700000000  0.6438648300000001  0.0630112900000000   0.3423410300000000  0.3561351700000000  0.0630112900000000   0.5660634900000000  0.3886964800000000  0.2825640200000000   0.9339365100000000  0.6113035200000000  0.2825640200000000   0.5660634900000000  0.1113035200000000  0.2174359800000000   0.9339365100000000  0.8886964800000000  0.2174359800000000   0.4339365100000000  0.6113035200000000  0.7174359800000000   0.0660634900000000  0.3886964800000000  0.7174359800000000   0.4339365100000000  0.8886964800000000  0.7825640200000000   0.0660634900000000  0.1113035200000000  0.7825640200000000   0.3983191500000000  0.5243100500000000  0.1858209500000000   0.1016808500000000  0.4756899500000000  0.1858209500000000   0.3983191500000000  0.9756899500000000  0.3141790500000000   0.1016808500000000  0.0243100500000000  0.3141790500000000   0.6016808499999999  0.4756899500000000  0.8141790500000000   0.8983191500000000  0.5243100500000000  0.8141790500000000   0.6016808499999999  0.0243100500000000  0.6858209500000000   0.8983191500000000  0.9756899500000000  0.6858209500000000   0.9138349700000000  0.0834736600000000  0.7644662600000001   0.5861650300000000  0.9165263400000000  0.7644662600000001   0.9138349700000000  0.4165263400000000  0.7355337399999999   0.5861650300000000  0.5834736600000000  0.7355337399999999   0.0861650300000000  0.9165263400000000  0.2355337400000000   0.4138349700000000  0.0834736600000000  0.2355337400000000   0.0861650300000000  0.5834736600000000  0.2644662600000000   0.4138349700000000  0.4165263400000000  0.2644662600000000   0.0772952400000000  0.2500000000000000  0.2500000000000000   0.4227047600000000  0.7500000000000000  0.2500000000000000   0.9227047600000000  0.7500000000000000  0.7500000000000000   0.5772952400000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.5000000000000000  0.1714995900000000   0.7500000000000000  0.0000000000000000  0.3285004100000000   0.2500000000000000  0.5000000000000000  0.8285004100000000   0.2500000000000000  0.0000000000000000  0.6714995900000000vasp-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     1     4 0.000 0.000 0.000