# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9ca2406a-a505-46cb-918a-60eed15cd917/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 Bi3BrO4 / Pnna (52) / materials id 29447](https://mdr.nims.go.jp/datasets/3b586970-1810-4038-94d8-fe5e64201774)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 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/POSCAR-unitcell O Br Bi   1.0     5.5627681999999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   18.3698657999999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5627653099999996 O Br Bi  16   4  12Direct   0.9999847300000000  0.4197511900000000  0.0000031900000000   0.5000152700000000  0.5802488100000001  0.0000031900000000   0.9999847300000000  0.0802488100000000  0.4999968100000000   0.5000152700000000  0.9197511899999999  0.4999968100000000   0.0000152700000000  0.5802488100000001  0.9999968100000000   0.4999847300000000  0.4197511900000000  0.9999968100000000   0.0000152700000000  0.9197511899999999  0.5000031899999999   0.4999847300000000  0.0802488100000000  0.5000031899999999   0.9999825400000000  0.4197489700000000  0.4999982900000000   0.4999825400000000  0.0802510300000000  0.9999982900000000   0.9999825400000000  0.0802510300000000  0.0000017100000000   0.5000174600000000  0.9197489700000000  0.0000017100000000   0.0000174600000000  0.5802510300000000  0.5000017100000000   0.4999825400000000  0.4197489700000000  0.5000017100000000   0.0000174600000000  0.9197489700000000  0.9999982900000000   0.5000174600000000  0.5802510300000000  0.4999982900000000   0.7500130300000000  0.2500000000000000  0.7500000000000000   0.2499869700000000  0.7500000000000000  0.2500000000000000   0.7499869699999999  0.7500000000000000  0.7500000000000000   0.2500130300000000  0.2500000000000000  0.2500000000000000   0.2500226200000000  0.6394944100000000  0.7500049300000000   0.7500226200000000  0.6394944100000000  0.2499950700000000   0.7499773800000000  0.1394944100000000  0.2500049300000000   0.7500226200000000  0.8605055900000000  0.2500049300000000   0.7499773800000000  0.3605055900000000  0.2499950700000000   0.2499773800000000  0.3605055900000000  0.7500049300000000   0.2500226200000000  0.8605055900000000  0.7499950700000000   0.2499773800000000  0.1394944100000000  0.7499950700000000   0.7500000000000000  0.5000000000000000  0.7499899400000001   0.7500000000000000  0.0000000000000000  0.7500100600000000   0.2500000000000000  0.5000000000000000  0.2500100600000000   0.2500000000000000  0.0000000000000000  0.2499899400000000vasp-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     3     1     3 0.000 0.000 0.000