# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e09583a9-b7f6-47ca-8b1d-316a637461d8/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 Ba5P3BrO12 / P6_3/m (176) / materials id 561125](https://mdr.nims.go.jp/datasets/ac545071-62a6-465b-9bac-1b48056a5b50)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   4</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  48</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/POSCAR-unitcell Ba P Br O   1.0    10.3446018199999994    0.0000000000000000    0.0000000000000000    -5.1723009099999997    8.9586879699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.6592021499999996 Ba P Br O  10   6   2  24Direct   0.6666666700000000  0.3333333300000000  0.5014491599999999   0.0144534300000000  0.2658326400000000  0.2500000000000000   0.2658326400000000  0.2513792100000000  0.7500000000000000   0.7341673600000000  0.7486207899999999  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.0014491600000000   0.9855465700000000  0.7341673600000000  0.7500000000000000   0.7486207899999999  0.0144534300000000  0.7500000000000000   0.2513792100000000  0.9855465700000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.4985508400000000   0.6666666700000000  0.3333333300000000  0.9985508400000001   0.6306678800000001  0.0390032600000000  0.2500000000000000   0.3693321200000000  0.9609967400000000  0.7500000000000000   0.5916646200000000  0.6306678800000001  0.7500000000000000   0.0390032600000000  0.4083353800000000  0.7500000000000000   0.9609967400000000  0.5916646200000000  0.2500000000000000   0.4083353800000000  0.3693321200000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3588337700000000  0.2685530400000000  0.0850080900000000   0.6563875299999999  0.5233522900000001  0.7500000000000000   0.3436124700000000  0.4766477100000000  0.2500000000000000   0.5825644000000000  0.4611321700000000  0.2500000000000000   0.7314469600000000  0.0902807300000000  0.4149919100000000   0.3588337700000000  0.2685530400000000  0.4149919100000000   0.5388678300000000  0.1214322200000000  0.2500000000000000   0.2685530400000000  0.9097192700000000  0.9149919100000000   0.5233522900000001  0.8669647500000000  0.2500000000000000   0.0902807300000000  0.3588337700000000  0.5850080900000000   0.2685530400000000  0.9097192700000000  0.5850080900000000   0.1330352500000000  0.6563875299999999  0.2500000000000000   0.9097192700000000  0.6411662300000001  0.4149919100000000   0.8785677800000000  0.4174356000000000  0.2500000000000000   0.1214322200000000  0.5825644000000000  0.7500000000000000   0.6411662300000001  0.7314469600000000  0.9149919100000000   0.4174356000000000  0.5388678300000000  0.7500000000000000   0.0902807300000000  0.3588337700000000  0.9149919100000000   0.4611321700000000  0.8785677800000000  0.7500000000000000   0.6411662300000001  0.7314469600000000  0.5850080900000000   0.8669647500000000  0.3436124700000000  0.7500000000000000   0.7314469600000000  0.0902807300000000  0.0850080900000000   0.4766477100000000  0.1330352500000000  0.7500000000000000   0.9097192700000000  0.6411662300000001  0.0850080900000000vasp-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     2     3 0.000 0.000 0.000