# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/87d89097-45e2-4476-8e8c-0cac22231f79/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 Bi3IO4 / Pnna (52) / materials id 772910](https://mdr.nims.go.jp/datasets/b9971c2b-1067-4d13-8ae7-c4e85c8754ad)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  16</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </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 Bi I O   1.0     5.6102835300000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   19.1066053400000015    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6102915600000003 Bi I O  12   4  16Direct   0.2500912500000000  0.8672363900000000  0.2499872000000000   0.2500912500000000  0.6327636100000000  0.2500128000000000   0.2500000000000000  0.0000000000000000  0.7499811100000000   0.2500000000000000  0.5000000000000000  0.7500188900000000   0.2499087500000000  0.3672363900000000  0.2500128000000000   0.2499087500000000  0.1327636100000000  0.2499872000000000   0.7500912500000000  0.6327636100000000  0.7499872000000001   0.7500912500000000  0.8672363900000000  0.7500128000000000   0.7500000000000000  0.0000000000000000  0.2500188900000000   0.7500000000000000  0.5000000000000000  0.2499811100000000   0.7499087500000000  0.1327636100000000  0.7500128000000000   0.7499087500000000  0.3672363900000000  0.7499872000000001   0.2500907700000000  0.7500000000000000  0.7500000000000000   0.2499092300000000  0.2500000000000000  0.7500000000000000   0.7500907700000000  0.7500000000000000  0.2500000000000000   0.7499092300000000  0.2500000000000000  0.2500000000000000   0.9999163599999999  0.4233694800000000  0.5000254900000001   0.9999163599999999  0.0766305200000000  0.9999745100000000   0.0000650800000000  0.9233598700000000  0.4999867500000000   0.0000650800000000  0.5766401299999999  0.0000132500000000   0.4999349200000000  0.4233598700000000  0.0000132500000000   0.4999349200000000  0.0766401300000000  0.4999867500000000   0.5000836400000002  0.5766305199999999  0.5000254900000001   0.5000836400000002  0.9233694800000000  0.9999745100000000   0.4999163600000000  0.0766305200000000  0.0000254900000000   0.4999163600000000  0.4233694800000000  0.4999745100000000   0.5000650800000002  0.9233598700000000  0.5000132500000001   0.5000650800000002  0.5766401299999999  0.9999867500000000   0.9999349199999999  0.0766401300000000  0.5000132500000001   0.9999349199999999  0.4233598700000000  0.9999867500000000   0.0000836400000000  0.9233694800000000  0.0000254900000000   0.0000836400000000  0.5766305199999999  0.4999745100000000vasp-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