# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f54b0d55-0853-4ae9-824f-53942ba3d7dd/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 Rb2ZrO3 / Cmc2_1 (36) / materials id 756156](https://mdr.nims.go.jp/datasets/cb70630e-0f91-43ff-bd52-5ff18f8d9285)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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 Zr O   1.0    10.7791678199999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3735641000000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8787298300000002 Rb Zr O   8   4  12Direct   0.8373798800000000  0.6432460099999999  0.2551001500000000   0.8373798800000000  0.3567539900000000  0.7551001500000000   0.1626201200000000  0.3567539900000000  0.7551001500000000   0.1626201200000000  0.6432460099999999  0.2551001500000000   0.3373798800000000  0.1432460100000000  0.2551001500000000   0.3373798800000000  0.8567539900000000  0.7551001500000000   0.6626201199999999  0.8567539900000000  0.7551001500000000   0.6626201199999999  0.1432460100000000  0.2551001500000000   0.0000000000000000  0.9125845400000000  0.7366303199999999   0.0000000000000000  0.0874154600000000  0.2366303200000000   0.5000000000000000  0.4125845400000000  0.7366303199999999   0.5000000000000000  0.5874154600000000  0.2366303200000000   0.6241378000000000  0.5088342200000000  0.4927856400000000   0.6241378000000000  0.4911657800000000  0.9927856400000000   0.0000000000000000  0.6541739300000000  0.7075981200000000   0.0000000000000000  0.3458260700000000  0.2075981200000000   0.3758622000000000  0.4911657800000000  0.9927856400000000   0.3758622000000000  0.5088342200000000  0.4927856400000000   0.1241378000000000  0.0088342200000000  0.4927856400000000   0.1241378000000000  0.9911657800000000  0.9927856400000000   0.5000000000000000  0.1541739300000000  0.7075981200000000   0.5000000000000000  0.8458260700000000  0.2075981200000000   0.8758622000000000  0.9911657800000000  0.9927856400000000   0.8758622000000000  0.0088342200000000  0.4927856400000000vasp-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     3     3 0.000 0.000 0.000