# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/152c731b-24d4-4a27-8e7b-900b0fdad72d/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 Rb3InO3 / P2_1/c (14) / materials id 761025](https://mdr.nims.go.jp/datasets/79f3c694-2d3b-4822-b7b3-ac5fc005bb18)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     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>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  48</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Rb In O   1.0     7.0483626900000003    0.0000000000000000   -0.0096677100000000     0.0000000000000000    6.9246420200000003    0.0000000000000000    -6.9421367800000002    0.0000000000000000   12.9726245400000000 Rb In O  12   4  12Direct   0.7122521300000000  0.4570070300000000  0.8974040700000000   0.2389495600000000  0.0370616300000000  0.1179171900000000   0.8878243400000000  0.4179803100000000  0.1856237100000000   0.1121756600000000  0.9179803100000000  0.3143762900000000   0.7610504400000000  0.5370616300000000  0.3820828100000000   0.2877478700000000  0.9570070300000000  0.6025959300000000   0.7122521300000000  0.0429929700000000  0.3974040700000000   0.2389495600000000  0.4629383700000000  0.6179171900000000   0.8878243400000000  0.0820196900000000  0.6856237100000000   0.1121756600000000  0.5820196900000000  0.8143762900000000   0.7610504400000000  0.9629383700000000  0.8820828100000000   0.2877478700000000  0.5429929700000000  0.1025959300000000   0.6675985500000000  0.8683564000000000  0.0845690900000000   0.3324014500000000  0.3683564000000000  0.4154309100000000   0.6675985500000000  0.6316436000000001  0.5845690900000000   0.3324014500000000  0.1316436000000000  0.9154309100000000   0.9156697000000000  0.7394386700000000  0.0715647100000000   0.6496494500000001  0.1637538000000000  0.0390729000000000   0.3348063800000000  0.2959722600000000  0.2808095600000000   0.6651936199999999  0.7959722600000000  0.2191904400000000   0.3503505500000000  0.6637538000000001  0.4609271000000000   0.0843303000000000  0.2394386700000000  0.4284352900000000   0.9156697000000000  0.7605613300000000  0.5715647100000000   0.6496494500000001  0.3362462000000000  0.5390729000000001   0.3348063800000000  0.2040277400000000  0.7808095600000000   0.6651936199999999  0.7040277400000000  0.7191904400000000   0.3503505500000000  0.8362461999999999  0.9609271000000000   0.0843303000000000  0.2605613300000000  0.9284352900000000vasp-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     3     3     2 0.000 0.000 0.000