# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d153e862-1b15-4684-bcbf-0dd6d782d9d3/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 Rb3ZnBr5 / Pnma (62) / materials id 505001](https://mdr.nims.go.jp/datasets/1a3ec894-890a-4585-9219-2c6a25547182)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 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>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  80</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 359.739900     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 Rb Zn Br   1.0     8.9789450599999991    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4575614899999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.3700717600000001 Rb Zn Br  12   4  20Direct   0.4156739200000000  0.2500000000000000  0.5484223600000000   0.9156739200000000  0.2500000000000000  0.9515776400000000   0.5843260800000001  0.7500000000000000  0.4515776400000000   0.0843260800000000  0.7500000000000000  0.0484223600000000   0.4137645200000000  0.0186843200000000  0.8291926000000001   0.9137645200000000  0.4813156800000000  0.6708073999999999   0.5862354800000000  0.5186843200000000  0.1708074000000000   0.0862354800000000  0.9813156800000000  0.3291926000000000   0.5862354800000000  0.9813156800000000  0.1708074000000000   0.0862354800000000  0.5186843200000000  0.3291926000000000   0.4137645200000000  0.4813156800000000  0.8291926000000001   0.9137645200000000  0.0186843200000000  0.6708073999999999   0.3108825900000000  0.2500000000000000  0.1083883600000000   0.8108825900000000  0.2500000000000000  0.3916116400000000   0.6891174099999999  0.7500000000000000  0.8916116400000000   0.1891174100000000  0.7500000000000000  0.6083883600000000   0.3673084900000000  0.2500000000000000  0.2829703700000000   0.8673084900000000  0.2500000000000000  0.2170296300000000   0.6326915100000000  0.7500000000000000  0.7170296300000000   0.1326915100000000  0.7500000000000000  0.7829703700000000   0.0376654300000000  0.2500000000000000  0.4885969600000000   0.5376654300000000  0.2500000000000000  0.0114030400000000   0.9623345700000000  0.7500000000000000  0.5114030400000000   0.4623345700000000  0.7500000000000000  0.9885969600000000   0.1662370600000000  0.2500000000000000  0.7628046400000000   0.6662370600000000  0.2500000000000000  0.7371953600000001   0.8337629400000000  0.7500000000000000  0.2371953600000000   0.3337629400000000  0.7500000000000000  0.2628046400000000   0.1855985700000000  0.0568729000000000  0.0638090500000000   0.6855985700000000  0.4431271000000000  0.4361909500000000   0.8144014300000000  0.5568729000000000  0.9361909500000000   0.3144014300000000  0.9431271000000000  0.5638090499999999   0.8144014300000000  0.9431271000000000  0.9361909500000000   0.3144014300000000  0.5568729000000000  0.5638090499999999   0.1855985700000000  0.4431271000000000  0.0638090500000000   0.6855985700000000  0.0568729000000000  0.4361909500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 359.739900     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     1 0.000 0.000 0.000