# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4ab15eb5-de8a-424b-a318-20bf9cffe427/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 Ga(Bi3O5)4 / I23 (197) / materials id 28632](https://mdr.nims.go.jp/datasets/eeae65af-884d-4e65-939a-df0885ba7a6c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   2</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  24</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 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 O Ga Bi   1.0    10.0280996800000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.0280996800000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.0280996800000004 O Ga Bi  40   2  24Direct   0.5124328600000000  0.8683661700000000  0.2580663700000000   0.4875671400000000  0.1316338300000000  0.2580663700000000   0.9875671400000000  0.3683661700000000  0.2419336300000000   0.0124328600000000  0.6316338300000000  0.2419336300000000   0.1076652900000000  0.1076652900000000  0.8923347100000000   0.3923347100000000  0.3923347100000000  0.3923347100000000   0.3923347100000000  0.6076652900000000  0.6076652900000000   0.1076652900000000  0.8923347100000000  0.1076652900000000   0.3082395500000000  0.3082395500000000  0.6917604500000001   0.1917604500000000  0.1917604500000000  0.1917604500000000   0.1917604500000000  0.8082395500000000  0.8082395500000000   0.3082395500000000  0.6917604500000001  0.3082395500000000   0.2419336300000000  0.9875671400000000  0.3683661700000000   0.8683661700000000  0.2580663700000000  0.5124328600000000   0.6316338300000000  0.2419336300000000  0.0124328600000000   0.1316338300000000  0.2580663700000000  0.4875671400000000   0.3683661700000000  0.2419336300000000  0.9875671400000000   0.2419336300000000  0.0124328600000000  0.6316338300000000   0.2580663700000000  0.4875671400000000  0.1316338300000000   0.2580663700000000  0.5124328600000000  0.8683661700000000   0.0124328600000000  0.3683661700000000  0.7580663700000000   0.9875671400000000  0.6316338300000000  0.7580663700000000   0.4875671400000000  0.8683661700000000  0.7419336300000000   0.5124328600000000  0.1316338300000000  0.7419336300000000   0.6076652900000000  0.6076652900000000  0.3923347100000000   0.8923347100000000  0.8923347100000000  0.8923347100000000   0.8923347100000000  0.1076652900000000  0.1076652900000000   0.6076652900000000  0.3923347100000000  0.6076652900000000   0.8082395500000000  0.8082395500000000  0.1917604500000000   0.6917604500000001  0.6917604500000001  0.6917604500000001   0.6917604500000001  0.3082395500000000  0.3082395500000000   0.8082395500000000  0.1917604500000000  0.8082395500000000   0.7419336300000000  0.4875671400000000  0.8683661700000000   0.3683661700000000  0.7580663700000000  0.0124328600000000   0.1316338300000000  0.7419336300000000  0.5124328600000000   0.6316338300000000  0.7580663700000000  0.9875671400000000   0.8683661700000000  0.7419336300000000  0.4875671400000000   0.7419336300000000  0.5124328600000000  0.1316338300000000   0.7580663700000000  0.9875671400000000  0.6316338300000000   0.7580663700000000  0.0124328600000000  0.3683661700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6822520999999999  0.9914690300000000  0.1733894400000000   0.3177479000000000  0.0085309700000000  0.1733894400000000   0.8177479000000000  0.4914690300000000  0.3266105600000000   0.1822521000000000  0.5085309700000000  0.3266105600000000   0.4914690300000000  0.3266105600000000  0.8177479000000000   0.0085309700000000  0.1733894400000000  0.3177479000000000   0.5085309700000000  0.3266105600000000  0.1822521000000000   0.9914690300000000  0.1733894400000000  0.6822520999999999   0.3266105600000000  0.1822521000000000  0.5085309700000000   0.1733894400000000  0.3177479000000000  0.0085309700000000   0.1733894400000000  0.6822520999999999  0.9914690300000000   0.3266105600000000  0.8177479000000000  0.4914690300000000   0.1822521000000000  0.4914690300000000  0.6733894400000000   0.8177479000000000  0.5085309700000000  0.6733894400000000   0.3177479000000000  0.9914690300000000  0.8266105600000000   0.6822520999999999  0.0085309700000000  0.8266105600000000   0.9914690300000000  0.8266105600000000  0.3177479000000000   0.5085309700000000  0.6733894400000000  0.8177479000000000   0.0085309700000000  0.8266105600000000  0.6822520999999999   0.4914690300000000  0.6733894400000000  0.1822521000000000   0.8266105600000000  0.6822520999999999  0.0085309700000000   0.6733894400000000  0.8177479000000000  0.5085309700000000   0.6733894400000000  0.1822521000000000  0.4914690300000000   0.8266105600000000  0.3177479000000000  0.9914690300000000vasp-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     2     2     2 0.000 0.000 0.000