# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1d8de66a-d710-4536-aad8-f6544bd0c651/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 GeBi2O5 / Pnma (62) / materials id 23553](https://mdr.nims.go.jp/datasets/2d0b85aa-b81a-42b2-8116-522a321a66b4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  60</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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 Ge Bi   1.0    11.0420408699999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9350452300000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8585271700000003 O Ge Bi  20   4   8Direct   0.2478405200000000  0.7500000000000000  0.8663587900000000   0.7521594800000000  0.2500000000000000  0.1336412100000000   0.2521594800000000  0.2500000000000000  0.3663587900000000   0.7478405200000000  0.7500000000000000  0.6336412100000000   0.4402330600000000  0.7500000000000000  0.3114097700000000   0.5597669400000000  0.2500000000000000  0.6885902300000000   0.0597669400000000  0.2500000000000000  0.8114097700000000   0.9402330600000000  0.7500000000000000  0.1885902300000000   0.2519944100000000  0.7500000000000000  0.5213886900000000   0.7480055900000000  0.2500000000000000  0.4786113100000000   0.2480055900000000  0.2500000000000000  0.0213886900000000   0.7519944100000000  0.7500000000000000  0.9786113100000000   0.3133504000000000  0.2500000000000000  0.7324466600000000   0.6866496000000000  0.7500000000000000  0.2675533400000000   0.1866496000000000  0.7500000000000000  0.2324466600000000   0.8133504000000000  0.2500000000000000  0.7675533400000000   0.9989618300000001  0.7500000000000000  0.6000178600000000   0.0010381700000000  0.2500000000000000  0.3999821400000000   0.5010381699999999  0.2500000000000000  0.1000178600000000   0.4989618300000000  0.7500000000000000  0.8999821400000000   0.2101855900000000  0.2500000000000000  0.8609543100000000   0.7898144100000000  0.7500000000000000  0.1390456900000000   0.2898144100000000  0.7500000000000000  0.3609543100000000   0.7101855900000000  0.2500000000000000  0.6390456900000000   0.3619027800000000  0.7500000000000000  0.0538128300000000   0.6380972200000000  0.2500000000000000  0.9461871700000000   0.1380972200000000  0.2500000000000000  0.5538128300000000   0.8619027800000000  0.7500000000000000  0.4461871700000000   0.9232921100000000  0.7500000000000000  0.7851175300000000   0.0767078900000000  0.2500000000000000  0.2148824700000000   0.5767078900000000  0.2500000000000000  0.2851175300000000   0.4232921100000000  0.7500000000000000  0.7148824700000000vasp-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     5     2 0.000 0.000 0.000