# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e6c230f7-d7ca-4300-825c-03addc816d75/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 Rb2TiO3 / Cmce (64) / materials id 5403](https://mdr.nims.go.jp/datasets/e5587a6c-21cd-426d-8d07-58f07bcdc8e1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  32</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 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 Ti Rb   1.0     6.0094502399999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.9415653099999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.3397953099999995 O Ti Rb  24   8  16Direct   0.7500000000000000  0.7755429400000000  0.7500000000000000   0.2500000000000000  0.7244570600000000  0.2500000000000000   0.7500000000000000  0.7244570600000000  0.2500000000000000   0.2500000000000000  0.7755429400000000  0.7500000000000000   0.0000000000000000  0.6006016300000000  0.8630145100000000   0.5000000000000000  0.8993983700000000  0.1369854900000000   0.0000000000000000  0.8993983700000000  0.3630145100000000   0.5000000000000000  0.8316631700000000  0.5622876999999999   0.0000000000000000  0.8316631700000000  0.9377123000000001   0.5000000000000000  0.6683368300000000  0.0622877000000000   0.0000000000000000  0.6683368300000000  0.4377123000000000   0.5000000000000000  0.6006016300000000  0.6369854900000000   0.2500000000000000  0.2755429400000000  0.7500000000000000   0.7500000000000000  0.2244570600000000  0.2500000000000000   0.2500000000000000  0.2244570600000000  0.2500000000000000   0.7500000000000000  0.2755429400000000  0.7500000000000000   0.5000000000000000  0.1006016300000000  0.8630145100000000   0.0000000000000000  0.3993983700000000  0.1369854900000000   0.5000000000000000  0.3993983700000000  0.3630145100000000   0.0000000000000000  0.3316631700000000  0.5622876999999999   0.5000000000000000  0.3316631700000000  0.9377123000000001   0.0000000000000000  0.1683368300000000  0.0622877000000000   0.5000000000000000  0.1683368300000000  0.4377123000000000   0.0000000000000000  0.1006016300000000  0.6369854900000000   0.5000000000000000  0.7445609900000000  0.6699342600000000   0.5000000000000000  0.7554390100000000  0.1699342600000000   0.0000000000000000  0.7554390100000000  0.3300657400000000   0.0000000000000000  0.7445609900000000  0.8300657400000000   0.0000000000000000  0.2445609900000000  0.6699342600000000   0.0000000000000000  0.2554390100000000  0.1699342600000000   0.5000000000000000  0.2554390100000000  0.3300657400000000   0.5000000000000000  0.2445609900000000  0.8300657400000000   0.0000000000000000  0.6325170900000000  0.0741334100000000   0.5000000000000000  0.6325170900000000  0.4258665900000000   0.0000000000000000  0.8674829100000000  0.5741334100000000   0.5000000000000000  0.8674829100000000  0.9258665900000000   0.0000000000000000  0.5577088299999999  0.6370281099999999   0.5000000000000000  0.9422911700000000  0.3629718900000000   0.0000000000000000  0.9422911700000000  0.1370281100000000   0.5000000000000000  0.5577088299999999  0.8629718900000000   0.5000000000000000  0.1325170900000000  0.0741334100000000   0.0000000000000000  0.1325170900000000  0.4258665900000000   0.5000000000000000  0.3674829100000000  0.5741334100000000   0.0000000000000000  0.3674829100000000  0.9258665900000000   0.5000000000000000  0.0577088300000000  0.6370281099999999   0.0000000000000000  0.4422911700000000  0.3629718900000000   0.5000000000000000  0.4422911700000000  0.1370281100000000   0.0000000000000000  0.0577088300000000  0.8629718900000000vasp-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     2     1 0.000 0.000 0.000