# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/17e46323-b2f4-43e5-af12-bb48ec6864fd/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 PrBrO / R-3m (166) / materials id 756702](https://mdr.nims.go.jp/datasets/5156a1a3-f7c0-4aec-a5f0-94a88ae99a14)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>  24</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  24</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 Pr Br O   1.0     4.0082398799999996    0.0000000000000000    0.0000000000000000    -2.0041199399999998    3.4712375600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   30.8757867700000013 Pr Br O   6   6   6Direct   0.0000000000000000  0.0000000000000000  0.2148377200000000   0.6666666700000000  0.3333333300000000  0.1184956100000000   0.6666666700000000  0.3333333300000000  0.5481710500000000   0.3333333300000000  0.6666666700000000  0.4518289500000000   0.3333333300000000  0.6666666700000000  0.8815043900000000   0.0000000000000000  0.0000000000000000  0.7851622800000000   0.3333333300000000  0.6666666700000000  0.0553034200000000   0.3333333300000000  0.6666666700000000  0.2780299100000000   0.0000000000000000  0.0000000000000000  0.3886367600000000   0.0000000000000000  0.0000000000000000  0.6113632400000000   0.6666666700000000  0.3333333300000000  0.7219700900000000   0.6666666700000000  0.3333333300000000  0.9446965800000000   0.0000000000000000  0.0000000000000000  0.1381163600000000   0.6666666700000000  0.3333333300000000  0.1952169800000000   0.6666666700000000  0.3333333300000000  0.4714496900000000   0.3333333300000000  0.6666666700000000  0.5285503100000000   0.3333333300000000  0.6666666700000000  0.8047830200000000   0.0000000000000000  0.0000000000000000  0.8618836400000001vasp-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     6     6     1 0.000 0.000 0.000