# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f566e810-7699-4790-b956-a81a71a494bc/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 BiBr3 / C2/m (12) / materials id 568301](https://mdr.nims.go.jp/datasets/33b47f3f-c3ba-4480-957c-61caac007128)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  96</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 = 281.170500     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 = 281.170500     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 Bi Br   1.0     7.2217251200000003    0.0000000000000000    0.0924241000000000     0.0000000000000000   12.4758117599999991    0.0000000000000000    -2.3812708699999998    0.0000000000000000    6.5879772799999996 Bi Br   4  12Direct   0.5000000000000000  0.6666455400000000  0.0000000000000000   0.5000000000000000  0.3333544600000000  0.0000000000000000   0.0000000000000000  0.1666455400000000  0.0000000000000000   0.0000000000000000  0.8333544600000000  0.0000000000000000   0.2444223600000000  0.8240871900000000  0.7501441600000001   0.7555776400000001  0.8240871900000000  0.2498558400000000   0.2444223600000000  0.1759128100000000  0.7501441600000001   0.7555776400000001  0.1759128100000000  0.2498558400000000   0.7751573700000001  0.0000000000000000  0.7461962500000000   0.2248426300000000  0.0000000000000000  0.2538037500000000   0.7444223599999999  0.3240871900000000  0.7501441600000001   0.2555776400000000  0.3240871900000000  0.2498558400000000   0.7444223599999999  0.6759128100000000  0.7501441600000001   0.2555776400000000  0.6759128100000000  0.2498558400000000   0.2751573700000000  0.5000000000000000  0.7461962500000000   0.7248426299999999  0.5000000000000000  0.2538037500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 281.170500     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     2     3 0.000 0.000 0.000