# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/40ffe885-9541-4dbe-b85e-8ef0f49f8183/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 TaBi4BrO8 / Pbcn (60) / materials id 554207](https://mdr.nims.go.jp/datasets/6b6173e1-2fd6-4404-ad82-fe6fba17ff81)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  32</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>   8</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  64</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 Ta Bi Br O   1.0     5.4831428600000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.5235783100000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   29.0934759199999995 Ta Bi Br O   4  16   4  32Direct   0.5000000000000000  0.5207332300000000  0.2500000000000000   0.5000000000000000  0.4792667700000000  0.7500000000000000   0.0000000000000000  0.0207332300000000  0.2500000000000000   0.0000000000000000  0.9792667700000000  0.7500000000000000   0.5197376600000000  0.0459473000000000  0.6586139000000000   0.9914602600000000  0.0061136000000000  0.9296446700000001   0.0197376600000000  0.4540527000000000  0.3413861000000000   0.5197376600000000  0.9540527000000000  0.1586139000000000   0.0197376600000000  0.5459473000000000  0.8413861000000000   0.0085397400000000  0.0061136000000000  0.5703553299999999   0.4914602600000000  0.4938864000000000  0.0703553300000000   0.4802623400000000  0.0459473000000000  0.8413861000000000   0.5085397400000000  0.5061136000000002  0.9296446700000001   0.9802623400000000  0.5459473000000000  0.6586139000000000   0.0085397400000000  0.9938863999999999  0.0703553300000000   0.4802623400000000  0.9540527000000000  0.3413861000000000   0.9802623400000000  0.4540527000000000  0.1586139000000000   0.5085397400000000  0.4938864000000000  0.4296446700000000   0.4914602600000000  0.5061136000000002  0.5703553299999999   0.9914602600000000  0.9938863999999999  0.4296446700000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2527643100000000  0.2554551200000000  0.6090223000000000   0.9038773800000000  0.9298929499999999  0.6850208099999999   0.7491400200000000  0.7476351299999999  0.6069323799999999   0.7456288799999999  0.2015148300000000  0.7649576000000000   0.2472356900000000  0.7554551200000000  0.6090223000000000   0.5961226200000000  0.4298929500000000  0.6850208099999999   0.7527643100000000  0.2445448800000000  0.3909777000000000   0.7491400200000000  0.2523648700000000  0.1069323800000000   0.0961226200000000  0.9298929499999999  0.8149791900000000   0.7508599800000000  0.2476351300000000  0.6069323799999999   0.7543711200000001  0.7015148300000000  0.7649576000000000   0.2543711200000000  0.2015148300000000  0.7350424000000000   0.2456288800000000  0.7015148300000000  0.7350424000000000   0.7472356900000000  0.2554551200000000  0.8909777000000000   0.7456288799999999  0.7984851700000000  0.2649576000000000   0.7508599800000000  0.7523648700000000  0.1069323800000000   0.2491400200000000  0.7523648700000000  0.3930676200000000   0.2472356900000000  0.2445448800000000  0.1090223000000000   0.2543711200000000  0.7984851700000000  0.2350424000000000   0.4038773800000000  0.5701070500000001  0.3149791900000000   0.4038773800000000  0.4298929500000000  0.8149791900000000   0.0961226200000000  0.0701070500000000  0.3149791900000000   0.2491400200000000  0.2476351300000000  0.8930676200000001   0.5961226200000000  0.5701070500000001  0.1850208100000000   0.2527643100000000  0.7445448800000001  0.1090223000000000   0.9038773800000000  0.0701070500000000  0.1850208100000000   0.2456288800000000  0.2984851700000000  0.2350424000000000   0.7527643100000000  0.7554551200000000  0.8909777000000000   0.2508599800000000  0.2523648700000000  0.3930676200000000   0.7472356900000000  0.7445448800000001  0.3909777000000000   0.2508599800000000  0.7476351299999999  0.8930676200000001   0.7543711200000001  0.2984851700000000  0.2649576000000000vasp-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     4     4     1 0.000 0.000 0.000