# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/91427215-5c64-4e51-9320-feca38060d02/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 Rb3LuO3 / P2_1/c (14) / materials id 772821](https://mdr.nims.go.jp/datasets/f72b9326-18de-47dd-93f9-e75831bf2179)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </c></rc>    <rc><c>  48</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 Rb Lu O   1.0     7.6890029899999996    0.0000000000000000    0.0242611400000000     0.0000000000000000    7.2600777399999998    0.0000000000000000    -0.8383930000000001    0.0000000000000000   11.5561331099999993 Rb Lu O  12   4  12Direct   0.6429628000000001  0.6619109700000000  0.0773252900000000   0.0647077900000000  0.3766159800000000  0.1578201400000000   0.6233587899999999  0.1913925000000000  0.1901325400000000   0.3766412100000000  0.6913925000000001  0.3098674600000000   0.9352922100000000  0.8766159800000000  0.3421798600000000   0.3570372000000000  0.1619109700000000  0.4226747100000000   0.6429628000000001  0.8380890300000000  0.5773252900000000   0.0647077900000000  0.1233840200000000  0.6578201400000000   0.6233587899999999  0.3086075000000000  0.6901325400000000   0.3766412100000000  0.8086075000000000  0.8098674600000000   0.9352922100000000  0.6233840200000000  0.8421798600000000   0.3570372000000000  0.3380890300000000  0.9226747100000000   0.1572995000000000  0.9107504700000000  0.0693004500000000   0.8427005000000000  0.4107504700000000  0.4306995500000000   0.1572995000000000  0.5892495300000000  0.5693004500000001   0.8427005000000000  0.0892495300000000  0.9306995500000000   0.2522440300000000  0.6490285400000000  0.0481767100000000   0.8869635500000000  0.9493402300000000  0.0901499200000000   0.2972288100000000  0.0513640100000000  0.1963025000000000   0.7027711900000000  0.5513640100000000  0.3036975000000000   0.1130364500000000  0.4493402300000000  0.4098500800000000   0.7477559700000000  0.1490285400000000  0.4518232900000000   0.2522440300000000  0.8509714600000000  0.5481767100000000   0.8869635500000000  0.5506597700000000  0.5901499200000000   0.2972288100000000  0.4486359900000000  0.6963025000000000   0.7027711900000000  0.9486359900000000  0.8036975000000000   0.1130364500000000  0.0506597700000000  0.9098500800000000   0.7477559700000000  0.3509714600000000  0.9518232900000000vasp-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     3     3     2 0.000 0.000 0.000