# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/81d0bd32-a3ab-4380-93dc-cc9de0178675/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 Ba3(BrO)2 / Pnma (62) / materials id 771161](https://mdr.nims.go.jp/datasets/3237e25c-e24b-4a85-ab61-a97b4f9e73f8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  32</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 Ba Br O   1.0    12.8505003500000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.2788932199999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.7166186099999994 Ba Br O  12   8   8Direct   0.0396315100000000  0.2500000000000000  0.1986444400000000   0.0808892700000000  0.2500000000000000  0.5545813100000000   0.2059911600000000  0.7500000000000000  0.3484029900000000   0.2940088400000000  0.2500000000000000  0.8484029900000000   0.4191107300000000  0.7500000000000000  0.0545813100000000   0.4603684900000000  0.7500000000000000  0.6986444400000000   0.5396315100000000  0.2500000000000000  0.3013555600000000   0.5808892700000000  0.2500000000000000  0.9454186900000000   0.7059911600000000  0.7500000000000000  0.1515970100000000   0.7940088400000000  0.2500000000000000  0.6515970099999999   0.9191107300000000  0.7500000000000000  0.4454186900000000   0.9603684900000000  0.7500000000000000  0.8013555600000000   0.1370371100000000  0.7500000000000000  0.0429074600000000   0.2009470900000000  0.7500000000000000  0.6699370600000000   0.2990529100000000  0.2500000000000000  0.1699370600000000   0.3629628900000000  0.2500000000000000  0.5429074600000000   0.6370371100000001  0.7500000000000000  0.4570925400000000   0.7009470900000000  0.7500000000000000  0.8300629400000000   0.7990529100000000  0.2500000000000000  0.3300629400000000   0.8629628900000000  0.2500000000000000  0.9570925400000000   0.0668895300000000  0.9987727000000000  0.3678792400000000   0.0668895300000000  0.5012273000000000  0.3678792400000000   0.4331104700000000  0.0012273000000000  0.8678792399999999   0.4331104700000000  0.4987727000000000  0.8678792399999999   0.5668895300000000  0.9987727000000000  0.1321207600000000   0.5668895300000000  0.5012273000000000  0.1321207600000000   0.9331104700000000  0.4987727000000000  0.6321207600000001   0.9331104700000000  0.0012273000000000  0.6321207600000001vasp-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     2     3     2 0.000 0.000 0.000