# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8b4ae2d1-23a2-438c-a598-72445f373da2/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 Li3BiO4 / I-43m (217) / materials id 769004](https://mdr.nims.go.jp/datasets/1ca344f2-39d7-4320-9877-2e49fa4e0c09)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   8</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  32</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 = 648.744200     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 Li Bi O   1.0     8.6981698400000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6981698400000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6981698400000003 Li Bi O  24   8  32Direct   0.8816781499999999  0.1183218500000000  0.4013980800000000   0.8816781499999999  0.4013980800000000  0.1183218500000000   0.0986019200000000  0.3816781500000000  0.3816781500000000   0.1183218500000000  0.5986019200000000  0.1183218500000000   0.1183218500000000  0.1183218500000000  0.5986019200000000   0.1183218500000000  0.8816781499999999  0.4013980800000000   0.1183218500000000  0.4013980800000000  0.8816781499999999   0.3816781500000000  0.3816781500000000  0.0986019200000000   0.3816781500000000  0.0986019200000000  0.3816781500000000   0.4013980800000000  0.8816781499999999  0.1183218500000000   0.4013980800000000  0.1183218500000000  0.8816781499999999   0.5986019200000000  0.1183218500000000  0.1183218500000000   0.3816781500000000  0.6183218500000001  0.9013980800000000   0.3816781500000000  0.9013980800000000  0.6183218500000001   0.5986019200000000  0.8816781499999999  0.8816781499999999   0.6183218500000001  0.0986019200000000  0.6183218500000001   0.6183218500000001  0.6183218500000001  0.0986019200000000   0.6183218500000001  0.3816781500000000  0.9013980800000000   0.6183218500000001  0.9013980800000000  0.3816781500000000   0.8816781499999999  0.8816781499999999  0.5986019200000000   0.8816781499999999  0.5986019200000000  0.8816781499999999   0.9013980800000000  0.3816781500000000  0.6183218500000001   0.9013980800000000  0.6183218500000001  0.3816781500000000   0.0986019200000000  0.6183218500000001  0.6183218500000001   0.6407829400000000  0.3592170600000000  0.3592170600000000   0.1407829400000000  0.1407829400000000  0.1407829400000000   0.3592170600000000  0.6407829400000000  0.3592170600000000   0.3592170600000000  0.3592170600000000  0.6407829400000000   0.1407829400000000  0.8592170600000000  0.8592170600000000   0.6407829400000000  0.6407829400000000  0.6407829400000000   0.8592170600000000  0.1407829400000000  0.8592170600000000   0.8592170600000000  0.8592170600000000  0.1407829400000000   0.8735647500000000  0.3778098400000000  0.3778098400000000   0.8778098400000000  0.1221901600000000  0.6264352500000000   0.8778098400000000  0.6264352500000000  0.1221901600000000   0.8841588800000000  0.1158411200000000  0.1158411200000000   0.1158411200000000  0.8841588800000000  0.1158411200000000   0.1158411200000000  0.1158411200000000  0.8841588800000000   0.1221901600000000  0.8778098400000000  0.6264352500000000   0.1221901600000000  0.3735647500000000  0.1221901600000000   0.1221901600000000  0.6264352500000000  0.8778098400000000   0.1221901600000000  0.1221901600000000  0.3735647500000000   0.3735647500000000  0.1221901600000000  0.1221901600000000   0.3778098400000000  0.8735647500000000  0.3778098400000000   0.3778098400000000  0.3778098400000000  0.8735647500000000   0.3841588800000000  0.3841588800000000  0.3841588800000000   0.6264352500000000  0.8778098400000000  0.1221901600000000   0.6264352500000000  0.1221901600000000  0.8778098400000000   0.3735647500000000  0.8778098400000000  0.8778098400000000   0.3778098400000000  0.6221901599999999  0.1264352500000000   0.3778098400000000  0.1264352500000000  0.6221901599999999   0.3841588800000000  0.6158411200000000  0.6158411200000000   0.6158411200000000  0.3841588800000000  0.6158411200000000   0.6158411200000000  0.6158411200000000  0.3841588800000000   0.6221901599999999  0.3778098400000000  0.1264352500000000   0.6221901599999999  0.8735647500000000  0.6221901599999999   0.6221901599999999  0.1264352500000000  0.3778098400000000   0.6221901599999999  0.6221901599999999  0.8735647500000000   0.8735647500000000  0.6221901599999999  0.6221901599999999   0.8778098400000000  0.3735647500000000  0.8778098400000000   0.8778098400000000  0.8778098400000000  0.3735647500000000   0.8841588800000000  0.8841588800000000  0.8841588800000000   0.1264352500000000  0.3778098400000000  0.6221901599999999   0.1264352500000000  0.6221901599999999  0.3778098400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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