# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/91fe11bf-8943-4224-843b-b7d0e05571d7/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 Cs4PbBr6 / R-3c (167) / materials id 23436](https://mdr.nims.go.jp/datasets/42f9578b-2f52-4f61-961d-39393b5380b1)

## 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>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </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 Cs Pb   1.0    13.5756785999999998    0.0000000000000000    0.0000000000000000    -6.7878392999999999   11.7568825399999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.1355825999999993 Br Cs Pb  36  24   6Direct   0.5021135100000000  0.3625204500000000  0.4352625300000000   0.6374795500000000  0.1395930400000000  0.4352625300000000   0.8604069599999999  0.4978864900000000  0.4352625300000000   0.1645531600000000  0.1937402900000000  0.3980708100000000   0.8062597100000000  0.9708128800000000  0.3980708100000000   0.0291871200000000  0.8354468400000000  0.3980708100000000   0.4978864900000000  0.6374795500000000  0.5647374700000001   0.3625204500000000  0.8604069599999999  0.5647374700000001   0.1395930400000000  0.5021135100000000  0.5647374700000001   0.8354468400000000  0.8062597100000000  0.6019291900000000   0.9708128800000000  0.1645531600000000  0.6019291900000000   0.1937402900000000  0.0291871200000000  0.6019291900000000   0.1687801700000000  0.6958537900000000  0.7685958600000000   0.3041462100000000  0.4729263800000000  0.7685958600000000   0.5270736200000000  0.8312198300000000  0.7685958600000000   0.8312198300000000  0.5270736200000000  0.7314041400000000   0.4729263800000000  0.3041462100000000  0.7314041400000000   0.6958537900000000  0.1687801700000000  0.7314041400000000   0.1645531600000000  0.9708128800000000  0.8980708100000000   0.0291871200000000  0.1937402900000000  0.8980708100000000   0.8062597100000000  0.8354468400000000  0.8980708100000000   0.5021135100000000  0.1395930400000000  0.9352625300000000   0.6374795500000000  0.4978864900000000  0.9352625300000000   0.8604069599999999  0.3625204500000000  0.9352625300000000   0.8354468400000000  0.0291871200000000  0.1019291900000000   0.9708128800000000  0.8062597100000000  0.1019291900000000   0.1937402900000000  0.1645531600000000  0.1019291900000000   0.4978864900000000  0.8604069599999999  0.0647374700000000   0.1395930400000000  0.6374795500000000  0.0647374700000000   0.3625204500000000  0.5021135100000000  0.0647374700000000   0.8312198300000000  0.3041462100000000  0.2314041400000000   0.6958537900000000  0.5270736200000000  0.2314041400000000   0.4729263800000000  0.1687801700000000  0.2314041400000000   0.1687801700000000  0.4729263800000000  0.2685958600000000   0.3041462100000000  0.8312198300000000  0.2685958600000000   0.5270736200000000  0.6958537900000000  0.2685958600000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.9562702700000000  0.5833333300000000   0.0437297300000000  0.7103963900000000  0.5833333300000000   0.2896036100000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.0437297300000000  0.4166666700000000   0.9562702700000000  0.2896036100000000  0.4166666700000000   0.7103963900000000  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.3333333300000000  0.2896036100000000  0.9166666700000000   0.7103963900000000  0.0437297300000000  0.9166666700000000   0.9562702700000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.3770630600000000  0.7500000000000000   0.6229369400000000  0.6229369400000000  0.7500000000000000   0.3770630600000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.0000000000000000  0.6229369400000000  0.2500000000000000   0.3770630600000000  0.3770630600000000  0.2500000000000000   0.6229369400000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.7103963900000000  0.0833333300000000   0.2896036100000000  0.9562702700000000  0.0833333300000000   0.0437297300000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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