# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/562ff809-ec20-4d1e-a8a8-189cc860a721/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 Ti(Bi3O5)4 / I23 (197) / materials id 23494](https://mdr.nims.go.jp/datasets/49a705fe-a20a-4d30-996b-caed1c5aa00c)

## 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>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 Ti Bi   1.0    10.1178177300000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1178177300000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1178177300000005 O Ti Bi  40   2  24Direct   0.1044252400000000  0.1044252400000000  0.1044252400000000   0.3955747600000000  0.6044252400000000  0.3955747600000000   0.6044252400000000  0.3955747600000000  0.3955747600000000   0.3955747600000000  0.3955747600000000  0.6044252400000000   0.3050051300000000  0.3050051300000000  0.3050051300000000   0.1949948700000000  0.8050051300000001  0.1949948700000000   0.8050051300000001  0.1949948700000000  0.1949948700000000   0.1949948700000000  0.1949948700000000  0.8050051300000001   0.0098251500000000  0.2447614700000000  0.3688687600000000   0.5098251499999999  0.2552385300000000  0.1311312400000000   0.9901748500000001  0.2447614700000000  0.6311312400000000   0.6311312400000000  0.9901748500000001  0.2447614700000000   0.2552385300000000  0.1311312400000000  0.5098251499999999   0.4901748500000000  0.2552385300000000  0.8688687600000000   0.8688687600000000  0.4901748500000000  0.2552385300000000   0.2552385300000000  0.8688687600000000  0.4901748500000000   0.1311312400000000  0.5098251499999999  0.2552385300000000   0.2447614700000000  0.3688687600000000  0.0098251500000000   0.3688687600000000  0.0098251500000000  0.2447614700000000   0.2447614700000000  0.6311312400000000  0.9901748500000001   0.6044252400000000  0.6044252400000000  0.6044252400000000   0.8955747600000000  0.1044252400000000  0.8955747600000000   0.1044252400000000  0.8955747600000000  0.8955747600000000   0.8955747600000000  0.8955747600000000  0.1044252400000000   0.8050051300000001  0.8050051300000001  0.8050051300000001   0.6949948699999999  0.3050051300000000  0.6949948699999999   0.3050051300000000  0.6949948699999999  0.6949948699999999   0.6949948699999999  0.6949948699999999  0.3050051300000000   0.5098251499999999  0.7447614700000000  0.8688687600000000   0.0098251500000000  0.7552385300000000  0.6311312400000000   0.4901748500000000  0.7447614700000000  0.1311312400000000   0.1311312400000000  0.4901748500000000  0.7447614700000000   0.7552385300000000  0.6311312400000000  0.0098251500000000   0.9901748500000001  0.7552385300000000  0.3688687600000000   0.3688687600000000  0.9901748500000001  0.7552385300000000   0.7552385300000000  0.3688687600000000  0.9901748500000001   0.6311312400000000  0.0098251500000000  0.7552385300000000   0.7447614700000000  0.8688687600000000  0.5098251499999999   0.8688687600000000  0.5098251499999999  0.7447614700000000   0.7447614700000000  0.1311312400000000  0.4901748500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.4862226000000000  0.1799522900000000  0.3243041800000000   0.9862225999999999  0.3200477100000000  0.1756958200000000   0.0137774000000000  0.6799522900000000  0.1756958200000000   0.1756958200000000  0.0137774000000000  0.6799522900000000   0.3200477100000000  0.1756958200000000  0.9862225999999999   0.6799522900000000  0.1756958200000000  0.0137774000000000   0.3243041800000000  0.4862226000000000  0.1799522900000000   0.1799522900000000  0.3243041800000000  0.4862226000000000   0.1756958200000000  0.9862225999999999  0.3200477100000000   0.8200477100000000  0.3243041800000000  0.5137774000000002   0.3243041800000000  0.5137774000000002  0.8200477100000000   0.5137774000000002  0.8200477100000000  0.3243041800000000   0.9862225999999999  0.6799522900000000  0.8243041799999999   0.4862226000000000  0.8200477100000000  0.6756958200000001   0.5137774000000002  0.1799522900000000  0.6756958200000001   0.6756958200000001  0.5137774000000002  0.1799522900000000   0.8200477100000000  0.6756958200000001  0.4862226000000000   0.1799522900000000  0.6756958200000001  0.5137774000000002   0.8243041799999999  0.9862225999999999  0.6799522900000000   0.6799522900000000  0.8243041799999999  0.9862225999999999   0.6756958200000001  0.4862226000000000  0.8200477100000000   0.3200477100000000  0.8243041799999999  0.0137774000000000   0.8243041799999999  0.0137774000000000  0.3200477100000000   0.0137774000000000  0.3200477100000000  0.8243041799999999vasp-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