# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0f36b745-3776-4d01-98a7-414cc15e5465/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 Rb3Os2Br9 / P6_3/mmc (194) / materials id 30167](https://mdr.nims.go.jp/datasets/3e0889ec-d865-458c-8920-925b924d1df6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</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>  16</c><c>Os</c><c>    190.20000000</c><c>     14.00000000</c><c>  PAW_PBE Os_pv 20Jan2003               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 296.428600     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 = 296.428600     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 Br Rb Os   1.0     7.3803065800000001    0.0000000000000000   -0.0000000000000000    -3.6901532900000000    6.3915329900000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.0598477899999992 Br Rb Os  18   6   4Direct   0.4994698900000000  0.5005301099999999  0.7500000000000000   0.5005301099999999  0.0010602200000000  0.2500000000000000   0.9989397800000001  0.4994698900000000  0.2500000000000000   0.0010602200000000  0.5005301099999999  0.7500000000000000   0.4994698900000000  0.9989397800000001  0.7500000000000000   0.5005301099999999  0.4994698900000000  0.2500000000000000   0.8246743599999999  0.6493487300000000  0.0948702600000000   0.8246743599999999  0.1753256400000000  0.0948702600000000   0.3506512700000000  0.1753256400000000  0.0948702600000000   0.6493487300000000  0.8246743599999999  0.5948702600000000   0.8246743599999999  0.1753256400000000  0.4051297400000000   0.1753256400000000  0.3506512700000000  0.9051297400000000   0.6493487300000000  0.8246743599999999  0.9051297400000000   0.3506512700000000  0.1753256400000000  0.4051297400000000   0.8246743599999999  0.6493487300000000  0.4051297400000000   0.1753256400000000  0.8246743599999999  0.5948702600000000   0.1753256400000000  0.3506512700000000  0.5948702600000000   0.1753256400000000  0.8246743599999999  0.9051297400000000   0.3333333300000000  0.6666666700000000  0.4355490400000000   0.6666666700000000  0.3333333300000000  0.9355490399999999   0.6666666700000000  0.3333333300000000  0.5644509600000001   0.3333333300000000  0.6666666700000000  0.0644509600000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.1754609100000000   0.3333333300000000  0.6666666700000000  0.6754609100000000   0.3333333300000000  0.6666666700000000  0.8245390900000000   0.6666666700000000  0.3333333300000000  0.3245390900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 296.428600     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     3     3     1 0.000 0.000 0.000