# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c16c5645-9a67-4e73-8f18-0d94368db7a8/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 Rb2Na3InO4 / Pnnm (58) / materials id 504851](https://mdr.nims.go.jp/datasets/4057b3f9-19c4-4fd0-9434-90858bdcd4bd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </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>    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</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 In Rb Na O   1.0     9.6366452200000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.7872292099999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4568808200000003 In Rb Na O   4   8  12  16Direct   0.7763217800000000  0.8724325100000000  0.5000000000000000   0.2236782200000000  0.1275674900000000  0.5000000000000000   0.2763217800000000  0.6275674900000000  0.0000000000000000   0.7236782200000000  0.3724325100000000  0.0000000000000000   0.2317800200000000  0.2580428800000000  0.0000000000000000   0.7682199800000000  0.7419571200000000  0.0000000000000000   0.7317800200000000  0.2419571200000000  0.5000000000000000   0.2682199800000000  0.7580428800000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7456273300000000   0.5000000000000000  0.0000000000000000  0.7543726700000000   0.0000000000000000  0.5000000000000000  0.2543726700000000   0.5000000000000000  0.0000000000000000  0.2456273300000000   0.4817302100000000  0.3528464500000000  0.7523195499999999   0.5182697900000000  0.6471535500000001  0.7523195499999999   0.9817302100000000  0.1471535500000000  0.7476804500000001   0.0182697900000000  0.8528464500000000  0.7476804500000001   0.5182697900000000  0.6471535500000001  0.2476804500000000   0.4817302100000000  0.3528464500000000  0.2476804500000000   0.0182697900000000  0.8528464500000000  0.2523195500000000   0.9817302100000000  0.1471535500000000  0.2523195500000000   0.2354083600000000  0.9179786500000000  0.0000000000000000   0.7645916400000000  0.0820213500000000  0.0000000000000000   0.7354083600000000  0.5820213500000000  0.5000000000000000   0.2645916400000000  0.4179786500000000  0.5000000000000000   0.5818112200000001  0.7754766100000000  0.5000000000000000   0.4181887800000000  0.2245233900000000  0.5000000000000000   0.0818112200000000  0.7245233900000000  0.0000000000000000   0.9181887800000000  0.2754766100000000  0.0000000000000000   0.3069063300000000  0.5177530100000001  0.7651833000000000   0.6930936700000000  0.4822469900000000  0.7651833000000000   0.8069063300000000  0.9822469900000000  0.7348167000000000   0.1930936700000000  0.0177530100000000  0.7348167000000000   0.6930936700000000  0.4822469900000000  0.2348167000000000   0.3069063300000000  0.5177530100000001  0.2348167000000000   0.1930936700000000  0.0177530100000000  0.2651833000000000   0.8069063300000000  0.9822469900000000  0.2651833000000000   0.4364601900000000  0.7749589400000000  0.0000000000000000   0.5635398100000000  0.2250410600000000  0.0000000000000000   0.9364601900000000  0.7250410600000000  0.5000000000000000   0.0635398100000000  0.2749589400000000  0.5000000000000000vasp-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     2     3 0.000 0.000 0.000