# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b49061b6-74c6-40b8-82a1-525968cfee19/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 RbLaNb2O7 / Imma (74) / materials id 553965](https://mdr.nims.go.jp/datasets/2ef4735d-d94b-4ebc-9b15-857e848be596)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  56</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 La Nb O   1.0    22.1585872600000009    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.4948269900000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5481047200000004 Rb La Nb O   4   4   8  28Direct   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.7500000000000000  0.2360502300000000   0.5000000000000000  0.2500000000000000  0.7639497700000000   0.0000000000000000  0.2500000000000000  0.7360502300000000   0.0000000000000000  0.7500000000000000  0.2639497700000000   0.3978919700000000  0.7500000000000000  0.7445535100000000   0.3978919700000000  0.2500000000000000  0.2554464900000000   0.6021080300000000  0.2500000000000000  0.2554464900000000   0.6021080300000000  0.7500000000000000  0.7445535100000000   0.8978919700000000  0.2500000000000000  0.2445535100000000   0.8978919700000000  0.7500000000000000  0.7554464900000000   0.1021080300000000  0.7500000000000000  0.7554464900000000   0.1021080300000000  0.2500000000000000  0.2445535100000000   0.5726263600000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.8166932400000000   0.6821254299999999  0.7500000000000000  0.6935472499999999   0.4273736400000000  0.0000000000000000  0.5000000000000000   0.3178745700000000  0.7500000000000000  0.6935472499999999   0.4058307600000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2500000000000000  0.1833067600000000   0.4058307600000000  0.5000000000000000  0.0000000000000000   0.6821254299999999  0.2500000000000000  0.3064527500000000   0.5941692400000000  0.5000000000000000  0.0000000000000000   0.5726263600000000  0.5000000000000000  0.5000000000000000   0.3178745700000000  0.2500000000000000  0.3064527500000000   0.5941692400000000  0.0000000000000000  0.0000000000000000   0.4273736400000000  0.5000000000000000  0.5000000000000000   0.0726263600000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.3166932400000000   0.1821254300000000  0.2500000000000000  0.1935472500000000   0.9273736400000000  0.5000000000000000  0.0000000000000000   0.8178745700000000  0.2500000000000000  0.1935472500000000   0.9058307600000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.7500000000000000  0.6833067600000000   0.9058307600000000  0.0000000000000000  0.5000000000000000   0.1821254300000000  0.7500000000000000  0.8064527500000001   0.0941692400000000  0.0000000000000000  0.5000000000000000   0.0726263600000000  0.0000000000000000  0.0000000000000000   0.8178745700000000  0.7500000000000000  0.8064527500000001   0.0941692400000000  0.5000000000000000  0.5000000000000000   0.9273736400000000  0.0000000000000000  0.0000000000000000vasp-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     4     4 0.000 0.000 0.000