# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ae683874-a91f-4d4a-9f5d-6b31deeb9f11/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 Rb2GaSb2 / Pnma (62) / materials id 29371](https://mdr.nims.go.jp/datasets/8aea3a8d-a70e-42f3-86a8-5b76d5f9faa8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <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>  32</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 367.498300     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 Ga Rb Sb   1.0    15.1634621799999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.7497125400000009    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3465305799999996 Ga Rb Sb   8  16  16Direct   0.6798622100000000  0.7500000000000000  0.7183207500000000   0.8201377900000000  0.2500000000000000  0.2183207500000000   0.1798622100000000  0.7500000000000000  0.7816792500000000   0.9054384000000000  0.7500000000000000  0.9040420800000000   0.5945616000000000  0.2500000000000000  0.4040420800000000   0.0945616000000000  0.2500000000000000  0.0959579200000000   0.4054384000000000  0.7500000000000000  0.5959579200000000   0.3201377900000000  0.2500000000000000  0.2816792500000000   0.4840268500000000  0.9685412100000000  0.2267009700000000   0.7330825700000000  0.9662951600000000  0.3996524000000000   0.2330825700000000  0.5337048400000000  0.1003476000000000   0.7669174300000000  0.0337048400000000  0.8996524000000000   0.2330825700000000  0.9662951600000000  0.1003476000000000   0.2669174300000000  0.0337048400000000  0.6003476000000000   0.7669174300000000  0.4662951600000000  0.8996524000000000   0.7330825700000000  0.5337048400000000  0.3996524000000000   0.0159731500000000  0.0314587900000000  0.7267009700000000   0.5159731500000000  0.4685412100000000  0.7732990300000000   0.9840268500000000  0.5314587900000001  0.2732990300000000   0.5159731500000000  0.0314587900000000  0.7732990300000000   0.0159731500000000  0.4685412100000000  0.7267009700000000   0.4840268500000000  0.5314587900000001  0.2267009700000000   0.2669174300000000  0.4662951600000000  0.6003476000000000   0.9840268500000000  0.9685412100000000  0.2732990300000000   0.7982598500000000  0.7500000000000000  0.1175509700000000   0.7017401500000000  0.2500000000000000  0.6175509699999999   0.2017401500000000  0.2500000000000000  0.8824490300000000   0.2982598500000000  0.7500000000000000  0.3824490300000000   0.6295446200000000  0.7500000000000000  0.9838768700000000   0.8704553800000000  0.2500000000000000  0.4838768700000000   0.3704553800000000  0.2500000000000000  0.0161231300000000   0.1295446200000000  0.7500000000000000  0.5161231300000000   0.8491505400000000  0.7500000000000000  0.6440445299999999   0.6508494600000000  0.2500000000000000  0.1440445300000000   0.1508494600000000  0.2500000000000000  0.3559554700000000   0.3491505400000000  0.7500000000000000  0.8559554700000001   0.0665362800000000  0.7500000000000000  0.9922574800000000   0.4334637200000000  0.2500000000000000  0.4922574800000000   0.9334637200000000  0.2500000000000000  0.0077425200000000   0.5665362800000000  0.7500000000000000  0.5077425200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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     1     2     2 0.000 0.000 0.000