# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cea07531-5a29-47a3-9c79-f468248707e4/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 Rb3NaTiO4 / P2_1/c (14) / materials id 560476](https://mdr.nims.go.jp/datasets/df43bdfb-6d5a-4704-ac83-4bc1ce0873ac)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     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>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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>  64</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 Na Ti O   1.0    10.7361858899999998    0.0000000000000000    0.0065317600000000     0.0000000000000000    6.4255096800000002    0.0000000000000000    -4.1762800799999997    0.0000000000000000   10.0227328700000005 Rb Na Ti O  12   4   4  16Direct   0.4620894800000000  0.3451972400000000  0.3305446800000000   0.1807226700000000  0.8774875000000000  0.6053406600000000   0.9563512700000000  0.6132787600000000  0.3105511500000000   0.9563512700000000  0.8867212400000000  0.8105511500000000   0.4620894800000000  0.1548027600000000  0.8305446800000000   0.0436487300000000  0.3867212400000000  0.6894488500000000   0.8192773300000000  0.1225125000000000  0.3946593400000000   0.5379105199999998  0.8451972400000000  0.1694553200000000   0.8192773300000000  0.3774875000000000  0.8946593400000000   0.1807226700000000  0.6225125000000000  0.1053406600000000   0.5379105199999998  0.6548027599999999  0.6694553200000000   0.0436487300000000  0.1132787600000000  0.1894488500000000   0.6269550900000000  0.3869456600000000  0.1082777000000000   0.3730449100000000  0.6130543399999999  0.8917223000000000   0.6269550900000000  0.1130543400000000  0.6082776999999999   0.3730449100000000  0.8869456600000000  0.3917223000000000   0.7413317300000000  0.6358214900000000  0.4854360200000000   0.2586682700000000  0.3641785100000000  0.5145639799999999   0.2586682700000000  0.1358214900000000  0.0145639800000000   0.7413317300000000  0.8641785100000000  0.9854360200000000   0.2926623600000000  0.0204846200000000  0.1782244400000000   0.7073376400000000  0.5204846200000000  0.3217755600000000   0.9104460200000000  0.7507240700000000  0.0448694900000000   0.6130704000000000  0.8403293900000000  0.4615704500000000   0.0895539800000000  0.2492759300000000  0.9551305100000000   0.2660598300000000  0.5722704400000000  0.4006386800000000   0.3869296000000000  0.3403293900000000  0.0384295500000000   0.7073376400000000  0.9795153800000000  0.8217755600000000   0.0895539800000000  0.2507240700000000  0.4551305100000000   0.2660598300000000  0.9277295600000000  0.9006386800000000   0.6130704000000000  0.6596706100000000  0.9615704500000000   0.3869296000000000  0.1596706100000000  0.5384295500000000   0.7339401700000000  0.4277295600000000  0.5993613200000000   0.9104460200000000  0.7492759300000000  0.5448694900000000   0.2926623600000000  0.4795153800000000  0.6782244399999999   0.7339401700000000  0.0722704400000000  0.0993613200000000vasp-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     3     2 0.000 0.000 0.000