# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/da13e1b5-3d6c-4a90-a372-7e278e8135cc/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 CdGe(BiO3)2 / Pbcn (60) / materials id 555027](https://mdr.nims.go.jp/datasets/e48f7da1-13a7-4cd8-a6e9-fb97ee82ee20)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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/POSCAR-unitcell Cd Ge Bi O   1.0    10.5027524499999991    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.0716580600000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6198509000000003 Cd Ge Bi O   4   4   8  24Direct   0.0000000000000000  0.3887040200000000  0.2500000000000000   0.0000000000000000  0.6112959800000000  0.7500000000000000   0.5000000000000000  0.1112959800000000  0.7500000000000000   0.5000000000000000  0.8887040200000000  0.2500000000000000   0.0000000000000000  0.8486422300000001  0.2500000000000000   0.5000000000000000  0.6513577699999999  0.7500000000000000   0.0000000000000000  0.1513577700000000  0.7500000000000000   0.5000000000000000  0.3486422300000000  0.2500000000000000   0.7418588300000000  0.6123533800000001  0.2126383700000000   0.2581411700000000  0.3876466200000000  0.7873616300000000   0.7418588300000000  0.3876466200000000  0.7126383700000001   0.7581411700000000  0.1123533800000000  0.2126383700000000   0.2581411700000000  0.6123533800000001  0.2873616300000000   0.2418588300000000  0.8876466199999999  0.7873616300000000   0.2418588300000000  0.1123533800000000  0.2873616300000000   0.7581411700000000  0.8876466199999999  0.7126383700000001   0.1221027100000000  0.9470908800000000  0.1231557900000000   0.0782366500000000  0.2498431500000000  0.9664151600000001   0.8537701400000000  0.4704892500000000  0.0099587500000000   0.9217633500000000  0.7501568500000000  0.0335848400000000   0.1221027100000000  0.0529091200000000  0.6231557900000000   0.3537701400000000  0.0295107500000000  0.9900412500000000   0.6462298600000000  0.0295107500000000  0.5099587500000000   0.3537701400000000  0.9704892500000000  0.4900412500000000   0.6221027100000001  0.5529091200000000  0.8768442100000000   0.8778972899999999  0.9470908800000000  0.3768442100000000   0.9217633500000000  0.2498431500000000  0.5335848399999998   0.1462298600000000  0.5295107500000000  0.9900412500000000   0.0782366500000000  0.7501568500000000  0.4664151600000000   0.1462298600000000  0.4704892500000000  0.4900412500000000   0.8778972899999999  0.0529091200000000  0.8768442100000000   0.4217633500000000  0.2501568500000000  0.4664151600000000   0.5782366500000000  0.2501568500000000  0.0335848400000000   0.6462298600000000  0.9704892500000000  0.0099587500000000   0.8537701400000000  0.5295107500000000  0.5099587500000000   0.6221027100000001  0.4470908800000000  0.3768442100000000   0.3778972900000000  0.4470908800000000  0.1231557900000000   0.4217633500000000  0.7498431500000000  0.9664151600000001   0.3778972900000000  0.5529091200000000  0.6231557900000000   0.5782366500000000  0.7498431500000000  0.5335848399999998vasp-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     4 0.000 0.000 0.000