# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/773ddd54-2a4b-41a2-bdf2-24b11a0431a3/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 Rb4PbBr6 / R-3c (167) / materials id 28564](https://mdr.nims.go.jp/datasets/6c18cf54-ae12-4278-9b81-6625c78af7d4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   6</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 309.185500     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 Br Rb Pb   1.0    13.2244784800000001    0.0000000000000000    0.0000000000000000    -6.6122392400000001   11.4527343100000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.4474320700000014 Br Rb Pb  36  24   6Direct   0.3000828500000000  0.4677805000000000  0.2725283100000000   0.1676976600000000  0.6999171500000000  0.2725283100000000   0.5322195000000001  0.8323023400000000  0.2725283100000000   0.4677805000000000  0.3000828500000000  0.2274716900000000   0.8323023400000000  0.5322195000000001  0.2274716900000000   0.6999171500000000  0.1676976600000000  0.2274716900000000   0.3665838200000000  0.8655528400000000  0.0608050200000000   0.4989690100000000  0.6334161800000000  0.0608050200000000   0.1344471600000000  0.5010309900000001  0.0608050200000000   0.1988861700000000  0.0332504900000000  0.1058616500000000   0.9667495100000000  0.1656356700000000  0.1058616500000000   0.8343643300000000  0.8011138300000000  0.1058616500000000   0.9667495100000000  0.8011138300000000  0.6058616500000000   0.8343643300000000  0.0332504900000000  0.6058616500000000   0.1988861700000000  0.1656356700000000  0.6058616500000000   0.1344471600000000  0.6334161800000000  0.5608050200000000   0.4989690100000000  0.8655528400000000  0.5608050200000000   0.3665838200000000  0.5010309900000001  0.5608050200000000   0.0332504900000000  0.1988861700000000  0.3941383500000000   0.1656356700000000  0.9667495100000000  0.3941383500000000   0.8011138300000000  0.8343643300000000  0.3941383500000000   0.8655528400000000  0.3665838200000000  0.4391949800000000   0.6334161800000000  0.4989690100000000  0.4391949800000000   0.5010309900000001  0.1344471600000000  0.4391949800000000   0.6334161800000000  0.1344471600000000  0.9391949800000000   0.5010309900000001  0.3665838200000000  0.9391949800000000   0.8655528400000000  0.4989690100000000  0.9391949800000000   0.8011138300000000  0.9667495100000000  0.8941383500000000   0.1656356700000000  0.1988861700000000  0.8941383500000000   0.0332504900000000  0.8343643300000000  0.8941383500000000   0.6999171500000000  0.5322195000000001  0.7274716900000000   0.8323023400000000  0.3000828500000000  0.7274716900000000   0.4677805000000000  0.1676976600000000  0.7274716900000000   0.5322195000000001  0.6999171500000000  0.7725283100000000   0.3000828500000000  0.8323023400000000  0.7725283100000000   0.1676976600000000  0.4677805000000000  0.7725283100000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.0479048800000000  0.7145715400000000  0.0833333300000000   0.6666666700000000  0.9520951200000000  0.0833333300000000   0.2854284600000000  0.3333333300000000  0.0833333300000000   0.6187617900000000  0.6187617900000000  0.2500000000000000   0.0000000000000000  0.3812382100000000  0.2500000000000000   0.3812382100000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.7145715400000000  0.0479048800000000  0.4166666700000000   0.3333333300000000  0.2854284600000000  0.4166666700000000   0.9520951200000000  0.6666666700000000  0.4166666700000000   0.2854284600000000  0.9520951200000000  0.5833333300000000   0.6666666700000000  0.7145715400000000  0.5833333300000000   0.0479048800000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.3812382100000000  0.3812382100000000  0.7500000000000000   0.0000000000000000  0.6187617900000000  0.7500000000000000   0.6187617900000000  0.0000000000000000  0.7500000000000000   0.9520951200000000  0.2854284600000000  0.9166666700000000   0.3333333300000000  0.0479048800000000  0.9166666700000000   0.7145715400000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 309.185500     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