# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/936a6c85-ad9f-4978-a168-4134419b93ae/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 Rb2Ti6O13 / C2/m (12) / materials id 540784](https://mdr.nims.go.jp/datasets/9ee29d1d-e265-4b04-b528-cb8c639655eb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  36</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  78</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/POSCAR-unitcell Rb Ti O   1.0    15.9590913299999997    0.0000000000000000    0.0749824800000000     0.0000000000000000    3.8144093600000000    0.0000000000000000    -1.6791052000000000    0.0000000000000000    8.9448772400000003 Rb Ti O   4  12  26Direct   0.4543536900000000  0.0000000000000000  0.2486185900000000   0.0456463100000000  0.5000000000000000  0.7513814100000000   0.9543536900000000  0.5000000000000000  0.2486185900000000   0.5456463100000000  0.0000000000000000  0.7513814100000000   0.1145786800000000  0.0000000000000000  0.0955521300000000   0.3854213200000000  0.5000000000000000  0.9044478700000000   0.1744933700000000  0.0000000000000000  0.4372520400000000   0.3255066300000000  0.5000000000000000  0.5627479600000000   0.2347155800000000  0.0000000000000000  0.7793746900000000   0.2652844200000000  0.5000000000000000  0.2206253100000000   0.6145786799999999  0.5000000000000000  0.0955521300000000   0.8854213200000000  0.0000000000000000  0.9044478700000000   0.6744933700000000  0.5000000000000000  0.4372520400000000   0.8255066300000000  0.0000000000000000  0.5627479600000000   0.7347155800000000  0.5000000000000000  0.7793746900000000   0.7652844200000000  0.0000000000000000  0.2206253100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2380197300000000  0.0000000000000000  0.2392401100000000   0.2619802700000000  0.5000000000000000  0.7607598900000000   0.0818341100000000  0.0000000000000000  0.2904224000000000   0.4181658900000000  0.5000000000000000  0.7095776000000000   0.2966233700000000  0.0000000000000000  0.5720004200000000   0.2033766300000000  0.5000000000000000  0.4279995800000000   0.1395578500000000  0.0000000000000000  0.6165506100000000   0.3604421500000000  0.5000000000000000  0.3834493900000000   0.3591632500000000  0.0000000000000000  0.8893683100000001   0.1408367500000000  0.5000000000000000  0.1106316900000000   0.1703723200000000  0.0000000000000000  0.9186533600000000   0.3296276800000000  0.5000000000000000  0.0813466400000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7380197300000000  0.5000000000000000  0.2392401100000000   0.7619802700000000  0.0000000000000000  0.7607598900000000   0.5818341100000000  0.5000000000000000  0.2904224000000000   0.9181658900000000  0.0000000000000000  0.7095776000000000   0.7966233700000001  0.5000000000000000  0.5720004200000000   0.7033766299999999  0.0000000000000000  0.4279995800000000   0.6395578500000000  0.5000000000000000  0.6165506100000000   0.8604421500000000  0.0000000000000000  0.3834493900000000   0.8591632499999999  0.5000000000000000  0.8893683100000001   0.6408367500000001  0.0000000000000000  0.1106316900000000   0.6703723200000000  0.5000000000000000  0.9186533600000000   0.8296276800000000  0.0000000000000000  0.0813466400000000vasp-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     5     2 0.000 0.000 0.000