# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e48300b0-e7d4-41c3-929e-e3ccccb5569b/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 GaBiO3 / Pcca (54) / materials id 558285](https://mdr.nims.go.jp/datasets/30705435-d03d-4d6b-bee2-5617607be08e)

## 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>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </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/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 Ga Bi O   1.0     5.4196513900000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.1555012199999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.8689754500000006 Ga Bi O   4   4  12Direct   0.2500000000000000  0.5000000000000000  0.1415419400000000   0.2500000000000000  0.5000000000000000  0.6415419400000000   0.7500000000000000  0.5000000000000000  0.3584580600000000   0.7500000000000000  0.5000000000000000  0.8584580600000000   0.7500000000000000  0.0000000000000000  0.6142071499999999   0.2500000000000000  0.0000000000000000  0.3857928500000000   0.7500000000000000  0.0000000000000000  0.1142071500000000   0.2500000000000000  0.0000000000000000  0.8857928500000000   0.5936470200000000  0.2314359800000000  0.4470402600000000   0.4063529800000000  0.7685640200000000  0.5529597399999999   0.0936470200000000  0.7685640200000000  0.0529597400000000   0.9063529800000000  0.2314359800000000  0.9470402600000000   0.4063529800000000  0.2314359800000000  0.0529597400000000   0.5000000000000000  0.6460254599999999  0.2500000000000000   0.0000000000000000  0.6460254599999999  0.7500000000000000   0.0936470200000000  0.2314359800000000  0.5529597399999999   0.9063529800000000  0.7685640200000000  0.4470402600000000   0.0000000000000000  0.3539745400000000  0.2500000000000000   0.5936470200000000  0.7685640200000000  0.9470402600000000   0.5000000000000000  0.3539745400000000  0.7500000000000000vasp-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