# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3816eef9-4080-4305-bf7f-1cd9b5a4ca65/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 LiBiO2 / Ibam (72) / materials id 28253](https://mdr.nims.go.jp/datasets/2ca27ead-4879-4449-ba53-17c468822de1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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 Bi O Li   1.0     5.2712364799999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   18.0983321000000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.6765014799999998 Bi O Li   8  16   8Direct   0.7450855100000000  0.5876288100000000  0.5000000000000000   0.7549144900000000  0.9123711900000000  0.0000000000000000   0.2450855100000000  0.9123711900000000  0.5000000000000000   0.2549144900000000  0.5876288100000000  0.0000000000000000   0.2450855100000000  0.0876288100000000  0.0000000000000000   0.2549144900000000  0.4123711900000000  0.5000000000000000   0.7450855100000000  0.4123711900000000  0.0000000000000000   0.7549144900000000  0.0876288100000000  0.5000000000000000   0.7517688400000000  0.7017494500000000  0.5000000000000000   0.7482311600000000  0.7982505500000000  0.0000000000000000   0.2517688400000000  0.7982505500000000  0.5000000000000000   0.2482311600000000  0.7017494500000000  0.0000000000000000   0.3401306700000000  0.5788298500000000  0.5000000000000000   0.1598693300000000  0.9211701500000000  0.0000000000000000   0.8401306700000000  0.9211701500000000  0.5000000000000000   0.6598693300000000  0.5788298500000000  0.0000000000000000   0.2517688400000000  0.2017494500000000  0.0000000000000000   0.2482311600000000  0.2982505500000000  0.5000000000000000   0.7517688400000000  0.2982505500000000  0.0000000000000000   0.7482311600000000  0.2017494500000000  0.5000000000000000   0.8401306700000000  0.0788298500000000  0.0000000000000000   0.6598693300000000  0.4211701500000000  0.5000000000000000   0.3401306700000000  0.4211701500000000  0.0000000000000000   0.1598693300000000  0.0788298500000000  0.5000000000000000   0.5000000000000000  0.7491004400000000  0.2500000000000000   0.0000000000000000  0.7508995600000000  0.7500000000000000   0.0000000000000000  0.7508995600000000  0.2500000000000000   0.5000000000000000  0.7491004400000000  0.7500000000000000   0.0000000000000000  0.2491004400000000  0.7500000000000000   0.5000000000000000  0.2508995600000000  0.2500000000000000   0.5000000000000000  0.2508995600000000  0.7500000000000000   0.0000000000000000  0.2491004400000000  0.2500000000000000vasp-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     4     1     4 0.000 0.000 0.000