# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c4f6f27a-da1b-4387-a10b-bd5281a4c1aa/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 InBiO3 / Pna2_1 (33) / materials id 556892](https://mdr.nims.go.jp/datasets/da064b64-a2fb-4576-9eea-61260bca6eb2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </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 In Bi O   1.0     5.9677271100000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.6380226899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2914941700000000 In Bi O   4   4  12Direct   0.4980486500000000  0.5005155700000000  0.5158033600000000   0.5019513500000000  0.4994844300000000  0.0158033600000000   0.0019513500000000  0.0005155700000000  0.0158033600000000   0.9980486500000000  0.9994844300000000  0.5158033600000000   0.9411138800000000  0.5012661199999999  0.7897333500000000   0.4411138800000000  0.9987338800000000  0.7897333500000000   0.5588861199999999  0.0012661200000000  0.2897333500000000   0.0588861200000000  0.4987338800000000  0.2897333500000000   0.7897833599999999  0.3015698500000000  0.4351555100000000   0.4488619500000000  0.6156272000000000  0.2584004700000000   0.5511380500000000  0.3843728000000000  0.7584004700000000   0.1600270300000000  0.6582756000000001  0.5306073100000002   0.3399729700000000  0.1582756000000000  0.0306073100000000   0.6600270300000000  0.8417244000000000  0.5306073100000002   0.8399729700000000  0.3417244000000000  0.0306073100000000   0.0511380500000000  0.1156272000000000  0.7584004700000000   0.2102166400000000  0.6984301500000001  0.9351555100000000   0.2897833600000000  0.1984301500000000  0.4351555100000000   0.9488619500000000  0.8843728000000000  0.2584004700000000   0.7102166400000001  0.8015698500000000  0.9351555100000000vasp-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     4     2 0.000 0.000 0.000