# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6258c5f1-f66c-4f7e-98cb-342826b47d44/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 Rb3SbO3 / P2_13 (198) / materials id 768232](https://mdr.nims.go.jp/datasets/0a95a7af-0928-4d18-983b-d331c3b0ae79)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  12</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 Sb O   1.0     8.7607230600000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.7607230600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.7607230600000001 Rb Sb O  12   4  12Direct   0.0218530200000000  0.0218530200000000  0.0218530200000000   0.2153641500000000  0.2846358500000000  0.7153641500000000   0.2199025000000000  0.7199025000000000  0.7800975000000000   0.2800975000000000  0.2800975000000000  0.2800975000000000   0.2846358500000000  0.7153641500000000  0.2153641500000000   0.4781469800000000  0.9781469800000000  0.5218530200000000   0.5218530200000000  0.4781469800000000  0.9781469800000000   0.7153641500000000  0.2153641500000000  0.2846358500000000   0.7199025000000000  0.7800975000000000  0.2199025000000000   0.7800975000000000  0.2199025000000000  0.7199025000000000   0.7846358500000000  0.7846358500000000  0.7846358500000000   0.9781469800000000  0.5218530200000000  0.4781469800000000   0.0092381500000000  0.9907618500000001  0.4907618500000000   0.4907618500000000  0.0092381500000000  0.9907618500000001   0.5092381499999998  0.5092381499999998  0.5092381499999998   0.9907618500000001  0.4907618500000000  0.0092381500000000   0.0055316800000000  0.2100355600000000  0.4485329200000000   0.0514670800000000  0.9944683200000000  0.7100355600000000   0.2100355600000000  0.4485329200000000  0.0055316800000000   0.2899644400000000  0.5514670800000000  0.5055316800000000   0.4485329200000000  0.0055316800000000  0.2100355600000000   0.4944683200000000  0.7899644400000000  0.9485329200000000   0.5055316800000000  0.2899644400000000  0.5514670800000000   0.5514670800000000  0.5055316800000000  0.2899644400000000   0.7100355600000000  0.0514670800000000  0.9944683200000000   0.7899644400000000  0.9485329200000000  0.4944683200000000   0.9485329200000000  0.4944683200000000  0.7899644400000000   0.9944683200000000  0.7100355600000000  0.0514670800000000vasp-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     2 0.000 0.000 0.000