# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d525d16e-cf92-44db-87ef-0fbcbc7ae5f2/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 RbTiAsO5 / Pna2_1 (33) / materials id 6394](https://mdr.nims.go.jp/datasets/6230f3cf-72a4-4c1f-9cdf-c7f55cd7b8f8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</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>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  16</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 As Rb   1.0    13.2876644400000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.6980733600000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.7685153899999992 O Ti As Rb  40   8   8   8Direct   0.2435688600000000  0.4629162300000000  0.0890056300000000   0.7564311400000000  0.5370837700000000  0.5890056299999999   0.7435688600000000  0.0370837700000000  0.0890056300000000   0.2564311400000000  0.9629162300000000  0.5890056299999999   0.2416773200000000  0.5423693199999999  0.8437977000000000   0.7583226800000000  0.4576306800000000  0.3437977000000000   0.7416773200000000  0.9576306800000000  0.8437977000000000   0.2583226800000000  0.0423693200000000  0.3437977000000000   0.3935211800000000  0.7075281900000000  0.9990841000000000   0.6064788200000000  0.2924718100000000  0.4990841000000000   0.8935211800000000  0.7924718100000000  0.9990841000000000   0.1064788200000000  0.2075281900000000  0.4990841000000000   0.3915728200000000  0.3048489400000000  0.9305326300000000   0.6084271800000001  0.6951510599999999  0.4305326300000000   0.8915728200000000  0.1951510600000000  0.9305326300000000   0.8994859200000000  0.1798368500000000  0.2423043600000000   0.1084271800000000  0.8048489400000001  0.4305326300000000   0.7174961600000000  0.9353534700000000  0.5894689300000000   0.7825038400000000  0.4353534700000000  0.0894689300000000   0.2174961600000000  0.5646465300000000  0.5894689300000000   0.2170976500000000  0.4481693300000000  0.3403301900000000   0.7829023500000000  0.5518306700000000  0.8403301900000000   0.7170976499999999  0.0518306700000000  0.3403301900000000   0.2829023500000000  0.9481693300000000  0.8403301900000000   0.4867421400000000  0.9945885000000000  0.8364264400000000   0.5132578600000000  0.0054115000000000  0.3364264400000000   0.9867421400000000  0.5054115000000000  0.8364264400000000   0.0132578600000000  0.4945885000000000  0.3364264400000000   0.5100355300000000  0.9647312200000000  0.5854099800000000   0.4899644700000000  0.0352687800000000  0.0854099800000000   0.0100355300000000  0.5352687800000000  0.5854099800000000   0.9899644700000000  0.4647312200000000  0.0854099800000000   0.3949289000000000  0.6884622200000000  0.6975609700000001   0.6050711000000000  0.3115377800000000  0.1975609700000000   0.8949289000000000  0.8115377800000000  0.6975609700000001   0.1050711000000000  0.1884622200000000  0.1975609700000000   0.6005140800000000  0.6798368500000000  0.7423043600000000   0.3994859200000000  0.3201631500000000  0.2423043600000000   0.1005140800000000  0.8201631500000000  0.7423043600000000   0.2825038400000000  0.0646465300000000  0.0894689300000000   0.1275738800000000  0.5044629300000000  0.4731643800000000   0.3724261200000000  0.0044629300000000  0.9731643800000001   0.6275738799999999  0.9955370700000000  0.4731643800000000   0.8724261200000000  0.4955370700000000  0.9731643800000001   0.2468131200000000  0.7633071700000000  0.7241514400000000   0.7531868800000000  0.2366928300000000  0.2241514400000000   0.7468131200000000  0.7366928300000000  0.7241514400000000   0.2531868800000000  0.2633071700000000  0.2241514400000000   0.3210465000000000  0.5069338500000000  0.9667262000000000   0.5007580300000001  0.1679147700000000  0.2191997500000000   0.9992419700000000  0.6679147700000000  0.7191997500000000   0.0007580300000000  0.3320852300000000  0.2191997500000000   0.4992419700000000  0.8320852300000000  0.7191997500000000   0.1789535000000000  0.0069338500000000  0.4667262000000000   0.8210465000000000  0.9930661500000000  0.9667262000000000   0.6789535000000000  0.4930661500000000  0.4667262000000000   0.3892507400000000  0.6922127600000000  0.4072544900000000   0.6107492600000000  0.3077872400000000  0.9072544900000000   0.8892507400000000  0.8077872400000000  0.4072544900000000   0.1107492600000000  0.1922127600000000  0.9072544900000000   0.1196738500000000  0.7813599900000000  0.1558828200000000   0.8803261500000000  0.2186400100000000  0.6558828200000000   0.6196738500000001  0.7186400100000000  0.1558828200000000   0.3803261500000000  0.2813599900000000  0.6558828200000000vasp-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     1     3     2 0.000 0.000 0.000