# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bb26887b-39fa-4717-841a-d43be6e49669/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 / P4_2/mnm (136) / materials id 557738](https://mdr.nims.go.jp/datasets/f893c68e-a3e3-4c06-8dac-7d751a10d9ce)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  12</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  48</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     8.7161246600000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.7161246600000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.2586280299999997 Li Bi O  12   4  16Direct   0.1300829700000000  0.8699170300000000  0.5000000000000000   0.6300829700000000  0.6300829700000000  0.0000000000000000   0.8880011800000001  0.3959751700000000  0.0000000000000000   0.8959751700000000  0.6119988199999999  0.5000000000000000   0.8699170300000000  0.1300829700000000  0.5000000000000000   0.3880011800000000  0.1040248300000000  0.5000000000000000   0.3959751700000000  0.8880011800000001  0.0000000000000000   0.1119988200000000  0.6040248300000000  0.0000000000000000   0.6119988199999999  0.8959751700000000  0.5000000000000000   0.3699170300000000  0.3699170300000000  0.0000000000000000   0.6040248300000000  0.1119988200000000  0.0000000000000000   0.1040248300000000  0.3880011800000000  0.5000000000000000   0.6342255200000000  0.3657744800000000  0.5000000000000000   0.3657744800000000  0.6342255200000000  0.5000000000000000   0.8657744800000000  0.8657744800000000  0.0000000000000000   0.1342255200000000  0.1342255200000000  0.0000000000000000   0.1139352600000000  0.8860647400000000  0.0000000000000000   0.3860647400000000  0.3860647400000000  0.5000000000000000   0.1302143000000000  0.6216791800000000  0.5000000000000000   0.3783208200000000  0.8697857000000000  0.5000000000000000   0.8763362200000000  0.8763362200000000  0.5000000000000000   0.1236637800000000  0.1236637800000000  0.5000000000000000   0.6216791800000000  0.1302143000000000  0.5000000000000000   0.6139352600000000  0.6139352600000000  0.5000000000000000   0.8783208200000000  0.6302143000000000  0.0000000000000000   0.3697857000000000  0.1216791800000000  0.0000000000000000   0.6236637800000000  0.3763362200000000  0.0000000000000000   0.3763362200000000  0.6236637800000000  0.0000000000000000   0.6302143000000000  0.8783208200000000  0.0000000000000000   0.8697857000000000  0.3783208200000000  0.5000000000000000   0.8860647400000000  0.1139352600000000  0.0000000000000000   0.1216791800000000  0.3697857000000000  0.0000000000000000vasp-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     5 0.000 0.000 0.000