# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f8c9854e-f039-4f49-955a-5d7345e0eded/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 Ge3(BiO3)4 / I-43d (220) / materials id 23560](https://mdr.nims.go.jp/datasets/95605119-d1d4-4788-9a00-73bb0b6ee38b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>  16</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    10.4692591799999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4692591799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4692591799999999 O Ge Bi  48  12  16Direct   0.4266756100000000  0.3759981700000000  0.2093656700000000   0.7906343300000001  0.9266756100000000  0.1240018300000000   0.6240018300000000  0.2906343300000000  0.4266756100000000   0.9266756100000000  0.1240018300000000  0.7906343300000001   0.7093656699999999  0.0733243900000000  0.6240018300000000   0.3759981700000000  0.7906343300000001  0.0733243900000000   0.6766756100000000  0.4593656700000000  0.6259981700000000   0.3233243900000000  0.9593656699999999  0.8740018300000000   0.3233243900000000  0.0406343300000000  0.6259981700000000   0.6259981700000000  0.3233243900000000  0.0406343300000000   0.9593656699999999  0.8740018300000000  0.3233243900000000   0.5406343300000001  0.1259981700000000  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0.6240018300000000  0.7093656699999999   0.3740018300000000  0.1766756100000000  0.0406343300000000   0.0406343300000000  0.3740018300000000  0.1766756100000000   0.8740018300000000  0.3233243900000000  0.9593656699999999   0.6250000000000000  0.0000000000000000  0.7500000000000000   0.2500000000000000  0.1250000000000000  0.5000000000000000   0.2500000000000000  0.8750000000000000  0.0000000000000000   0.5000000000000000  0.7500000000000000  0.3750000000000000   0.5000000000000000  0.2500000000000000  0.1250000000000000   0.8750000000000000  0.0000000000000000  0.2500000000000000   0.1250000000000000  0.5000000000000000  0.2500000000000000   0.7500000000000000  0.6250000000000000  0.0000000000000000   0.7500000000000000  0.3750000000000000  0.5000000000000000   0.0000000000000000  0.2500000000000000  0.8750000000000000   0.0000000000000000  0.7500000000000000  0.6250000000000000   0.3750000000000000  0.5000000000000000  0.7500000000000000   0.9162867100000001  0.0837132900000000  0.5837132899999999   0.6662867100000001  0.6662867100000001  0.6662867100000001   0.3337132900000000  0.8337132899999999  0.6662867100000001   0.8337132899999999  0.6662867100000001  0.3337132900000000   0.5837132899999999  0.0837132900000000  0.4162867100000000   0.5837132899999999  0.9162867100000001  0.0837132900000000   0.4162867100000000  0.4162867100000000  0.4162867100000000   0.1662867100000000  0.8337132899999999  0.3337132900000000   0.4162867100000000  0.5837132899999999  0.0837132900000000   0.1662867100000000  0.1662867100000000  0.1662867100000000   0.8337132899999999  0.3337132900000000  0.1662867100000000   0.3337132900000000  0.1662867100000000  0.8337132899999999   0.0837132900000000  0.5837132899999999  0.9162867100000001   0.0837132900000000  0.4162867100000000  0.5837132899999999   0.9162867100000001  0.9162867100000001  0.9162867100000001   0.6662867100000001  0.3337132900000000  0.8337132899999999vasp-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