# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/11348d2c-53c6-48a9-b17d-e6dc397dcd6f/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 CrBr3 / R-3 (148) / materials id 27734](https://mdr.nims.go.jp/datasets/9b1dcac4-aa1c-47c0-b0da-f7167755851f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cr</c><c>     51.99600000</c><c>     12.00000000</c><c>  PAW_PBE Cr_pv 02Aug2007               </c></rc>    <rc><c>  72</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 = 345.385300     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 Cr Br   1.0     6.2230591400000002   -0.0000014800000000    0.0000000000000000    -3.1115282899999999    5.3893280499999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.1180404599999996 Cr Br   6  18Direct   0.6666666700000000  0.3333333300000000  0.0000514300000000   0.6666666700000000  0.3333333300000000  0.6666152400000001   0.3333333300000000  0.6666666700000000  0.3333847600000000   0.3333333300000000  0.6666666700000000  0.9999485700000000   0.0000000000000000  0.0000000000000000  0.6667180900000000   0.0000000000000000  0.0000000000000000  0.3332819100000000   0.3621071100000000  0.9997682300000000  0.9232130800000000   0.0002317700000000  0.3623388700000000  0.9232130800000000   0.6376611300000000  0.6378928900000000  0.9232130800000000   0.3331015700000000  0.3043277900000000  0.7434535900000000   0.6956722100000000  0.0287737700000000  0.7434535900000000   0.9712262300000000  0.6668984300000000  0.7434535900000000   0.0287737700000000  0.3331015700000000  0.2565464100000000   0.6668984300000000  0.6956722100000000  0.2565464100000000   0.3043277900000000  0.9712262300000000  0.2565464100000000   0.9997682300000000  0.6376611300000000  0.0767869200000000   0.3623388700000000  0.3621071100000000  0.0767869200000000   0.6378928900000000  0.0002317700000000  0.0767869200000000   0.6954404400000000  0.6664349000000001  0.5898797400000000   0.3335651000000000  0.0290055400000000  0.5898797400000000   0.9709944600000000  0.3045595600000000  0.5898797400000000   0.6664349000000001  0.9709944600000000  0.4101202600000000   0.0290055400000000  0.6954404400000000  0.4101202600000000   0.3045595600000000  0.3335651000000000  0.4101202600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 345.385300     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     4     4     1 0.000 0.000 0.000