# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1155d050-e189-44f4-a850-b29b6c4213e7/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 Ge(Bi3O5)4 / I23 (197) / materials id 23352](https://mdr.nims.go.jp/datasets/74541cdb-ec63-45b4-8e0a-e6a57aade758)

## 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>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    10.0941634699999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.0941634699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.0941634699999998 O Ge Bi  40   2  24Direct   0.8982331000000000  0.1017669000000000  0.1017669000000000   0.3982331000000000  0.3982331000000000  0.3982331000000000   0.6017669000000000  0.6017669000000000  0.3982331000000000   0.1017669000000000  0.8982331000000000  0.1017669000000000   0.6973077500000000  0.3026922500000000  0.3026922500000000   0.1973077500000000  0.1973077500000000  0.1973077500000000   0.8026922500000000  0.8026922500000000  0.1973077500000000   0.3026922500000000  0.6973077500000000  0.3026922500000000   0.2557105600000000  0.5096112800000000  0.8685317900000000   0.2442894400000000  0.0096112800000000  0.6314682100000000   0.2557105600000000  0.4903887200000000  0.1314682100000000   0.0096112800000000  0.6314682100000000  0.2442894400000000   0.8685317900000000  0.2557105600000000  0.5096112800000000   0.2442894400000000  0.9903887200000000  0.3685317900000000   0.5096112800000000  0.8685317900000000  0.2557105600000000   0.1314682100000000  0.2557105600000000  0.4903887200000000   0.4903887200000000  0.1314682100000000  0.2557105600000000   0.6314682100000000  0.2442894400000000  0.0096112800000000   0.9903887200000000  0.3685317900000000  0.2442894400000000   0.3685317900000000  0.2442894400000000  0.9903887200000000   0.3982331000000000  0.6017669000000000  0.6017669000000000   0.8982331000000000  0.8982331000000000  0.8982331000000000   0.1017669000000000  0.1017669000000000  0.8982331000000000   0.6017669000000000  0.3982331000000000  0.6017669000000000   0.1973077500000000  0.8026922500000000  0.8026922500000000   0.6973077500000000  0.6973077500000000  0.6973077500000000   0.3026922500000000  0.3026922500000000  0.6973077500000000   0.8026922500000000  0.1973077500000000  0.8026922500000000   0.7557105600000000  0.0096112800000000  0.3685317900000000   0.7442894400000000  0.5096112800000000  0.1314682100000000   0.7557105600000000  0.9903887200000000  0.6314682100000000   0.5096112800000000  0.1314682100000000  0.7442894400000000   0.3685317900000000  0.7557105600000000  0.0096112800000000   0.7442894400000000  0.4903887200000000  0.8685317900000000   0.0096112800000000  0.3685317900000000  0.7557105600000000   0.6314682100000000  0.7557105600000000  0.9903887200000000   0.9903887200000000  0.6314682100000000  0.7557105600000000   0.1314682100000000  0.7442894400000000  0.5096112800000000   0.4903887200000000  0.8685317900000000  0.7442894400000000   0.8685317900000000  0.7442894400000000  0.4903887200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8200849500000000  0.4853101400000000  0.3250435900000000   0.6799150500000000  0.9853101399999999  0.1749564100000000   0.3200849500000000  0.0146898600000000  0.1749564100000000   0.9853101399999999  0.1749564100000000  0.6799150500000000   0.3250435900000000  0.8200849500000000  0.4853101400000000   0.3250435900000000  0.1799150500000000  0.5146898600000001   0.5146898600000001  0.3250435900000000  0.1799150500000000   0.1749564100000000  0.6799150500000000  0.9853101399999999   0.0146898600000000  0.1749564100000000  0.3200849500000000   0.1749564100000000  0.3200849500000000  0.0146898600000000   0.4853101400000000  0.3250435900000000  0.8200849500000000   0.1799150500000000  0.5146898600000001  0.3250435900000000   0.3200849500000000  0.9853101399999999  0.8250435899999999   0.1799150500000000  0.4853101400000000  0.6749564100000001   0.8200849500000000  0.5146898600000001  0.6749564100000001   0.4853101400000000  0.6749564100000001  0.1799150500000000   0.8250435899999999  0.3200849500000000  0.9853101399999999   0.8250435899999999  0.6799150500000000  0.0146898600000000   0.0146898600000000  0.8250435899999999  0.6799150500000000   0.6749564100000001  0.1799150500000000  0.4853101400000000   0.5146898600000001  0.6749564100000001  0.8200849500000000   0.6749564100000001  0.8200849500000000  0.5146898600000001   0.9853101399999999  0.8250435899999999  0.3200849500000000   0.6799150500000000  0.0146898600000000  0.8250435899999999vasp-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