# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/02719420-0aac-46a1-8243-9893a1f9f835/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 / Cmc2_1 (36) / materials id 23446](https://mdr.nims.go.jp/datasets/b46ca42e-4509-4f57-869f-66d2f86bc1fb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  32</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    15.6305208899999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.5013261399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3440990499999996 O Ge Bi  20   4   8Direct   0.7513344200000001  0.5060520900000001  0.5378548599999999   0.7486655799999999  0.9939479100000000  0.0378548600000000   0.7513344200000001  0.4939479100000000  0.0378548600000000   0.7486655799999999  0.0060520900000000  0.5378548599999999   0.9023310800000000  0.8259354800000001  0.3516336300000000   0.5976689200000000  0.6740645199999999  0.8516336300000000   0.5000000000000000  0.9035538200000000  0.4697595700000000   0.5000000000000000  0.0964461800000000  0.9697595700000000   0.5976689200000000  0.3259354800000000  0.3516336300000000   0.9023310800000000  0.1740645200000000  0.8516336300000000   0.2513344200000000  0.0060520900000000  0.5378548599999999   0.2486655800000000  0.4939479100000000  0.0378548600000000   0.2513344200000000  0.9939479100000000  0.0378548600000000   0.2486655800000000  0.5060520900000001  0.5378548599999999   0.4023310800000000  0.3259354800000000  0.3516336300000000   0.0976689200000000  0.1740645200000000  0.8516336300000000   0.0000000000000000  0.4035538200000000  0.4697595700000000   0.0000000000000000  0.5964461800000000  0.9697595700000000   0.0976689200000000  0.8259354800000001  0.3516336300000000   0.4023310800000000  0.6740645199999999  0.8516336300000000   0.5000000000000000  0.1861159400000000  0.2953588200000000   0.5000000000000000  0.8138840600000000  0.7953588200000000   0.0000000000000000  0.6861159400000000  0.2953588200000000   0.0000000000000000  0.3138840600000000  0.7953588200000000   0.8318604800000000  0.7760382600000000  0.7722373000000000   0.6681395200000000  0.7239617400000000  0.2722373000000000   0.8318604800000000  0.2239617400000000  0.2722373000000000   0.6681395200000000  0.2760382600000000  0.7722373000000000   0.3318604800000000  0.2760382600000000  0.7722373000000000   0.1681395200000000  0.2239617400000000  0.2722373000000000   0.3318604800000000  0.7239617400000000  0.2722373000000000   0.1681395200000000  0.7760382600000000  0.7722373000000000vasp-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     1     4     4 0.000 0.000 0.000