# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/07e1c520-6e53-4c1f-ae60-645d0b7166a5/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 BiAsO4 / I4_1/a (88) / materials id 561068](https://mdr.nims.go.jp/datasets/e029daeb-317f-4ca2-9a83-d495decaf8b9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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/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 Bi As O   1.0     5.0890479199999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.0890479199999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.6169071499999994 Bi As O   4   4  16Direct   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2460456200000000  0.3575060400000000  0.6716459100000001   0.7539543800000000  0.1424939600000000  0.5783540899999999   0.8575060400000000  0.2539543800000000  0.8283540899999999   0.7539543800000000  0.6424939599999999  0.6716459100000001   0.8575060400000000  0.7539543800000000  0.4216459100000000   0.1424939600000000  0.7460456200000001  0.8283540899999999   0.2460456200000000  0.8575060400000000  0.5783540899999999   0.1424939600000000  0.2460456200000000  0.4216459100000000   0.7460456200000001  0.8575060400000000  0.1716459100000000   0.2539543800000000  0.6424939599999999  0.0783540900000000   0.3575060400000000  0.7539543800000000  0.3283540900000000   0.2539543800000000  0.1424939600000000  0.1716459100000000   0.3575060400000000  0.2539543800000000  0.9216459100000000   0.6424939599999999  0.2460456200000000  0.3283540900000000   0.7460456200000001  0.3575060400000000  0.0783540900000000   0.6424939599999999  0.7460456200000001  0.9216459100000000vasp-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     2 0.000 0.000 0.000