# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/762cf460-5bce-44b0-b9a9-a114473c2ab3/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 Rb2In4O7 / P-31m (162) / materials id 27563](https://mdr.nims.go.jp/datasets/943c01ec-5826-4cc6-aef5-d81cf017c5c6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  32</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </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/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     5.6585137200000002    0.0000000000000000    0.0000000000000000    -2.8292568600000001    4.9004166199999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3472461100000004 Rb In O   2   4   7Direct   0.3333333300000000  0.6666666700000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7230560200000000   0.6666666700000000  0.3333333300000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2769439800000000   0.3333333300000000  0.6666666700000000  0.5000000000000000   0.3589912300000000  0.0000000000000000  0.6663324900000001   0.6410087700000000  0.6410087700000000  0.6663324900000001   0.3589912300000000  0.3589912300000000  0.3336675100000000   0.0000000000000000  0.6410087700000000  0.3336675100000000   0.0000000000000000  0.3589912300000000  0.6663324900000001   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6410087700000000  0.0000000000000000  0.3336675100000000vasp-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     4     4     3 0.000 0.000 0.000