# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/97c17810-bb69-4981-8b8b-5c7769260644/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 Li2B2Se5 / C2/c (15) / materials id 30100](https://mdr.nims.go.jp/datasets/0caf264b-005f-4705-8daa-3e969a512b17)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     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>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  60</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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 B Se   1.0    10.6132453800000004    0.0000000000000000    0.0105352500000000     0.0000000000000000    5.2427458900000001    0.0000000000000000     4.2640738899999997    0.0000000000000000   11.6643918200000005 Li B Se   8   8  20Direct   0.3714167600000000  0.4839694100000000  0.4334706500000000   0.6285832400000000  0.4839694100000000  0.0665293500000000   0.6285832400000000  0.5160305900000000  0.5665293499999999   0.3714167600000000  0.5160305900000000  0.9334706500000000   0.8714167600000000  0.9839694100000000  0.4334706500000000   0.1285832400000000  0.9839694100000000  0.0665293500000000   0.1285832400000000  0.0160305900000000  0.5665293499999999   0.8714167600000000  0.0160305900000000  0.9334706500000000   0.3598267300000000  0.9480228600000000  0.2066907600000000   0.1401732700000000  0.4480228600000000  0.2933092400000000   0.6401732700000000  0.0519771400000000  0.7933092400000000   0.8598267300000000  0.5519771400000000  0.7066907600000000   0.8598267300000000  0.4480228600000000  0.2066907600000000   0.6401732700000000  0.9480228600000000  0.2933092400000000   0.1401732700000000  0.5519771400000000  0.7933092400000000   0.3598267300000000  0.0519771400000000  0.7066907600000000   0.5000000000000000  0.2582607800000000  0.7500000000000000   0.5000000000000000  0.7417392199999999  0.2500000000000000   0.2525933600000000  0.1756376000000000  0.3409010800000000   0.2474066400000000  0.6756375999999999  0.1590989200000000   0.7474066400000000  0.8243624000000001  0.6590989199999999   0.7525933600000000  0.3243624000000000  0.8409010800000000   0.4346769400000000  0.1689850000000000  0.0606635700000000   0.0653230600000000  0.6689849999999999  0.4393364300000000   0.5653230600000000  0.8310150000000001  0.9393364300000000   0.9346769400000000  0.3310150000000000  0.5606635700000000   0.0000000000000000  0.7582607800000000  0.7500000000000000   0.0000000000000000  0.2417392200000000  0.2500000000000000   0.7525933600000000  0.6756375999999999  0.3409010800000000   0.7474066400000000  0.1756376000000000  0.1590989200000000   0.2474066400000000  0.3243624000000000  0.6590989199999999   0.2525933600000000  0.8243624000000001  0.8409010800000000   0.9346769400000000  0.6689849999999999  0.0606635700000000   0.5653230600000000  0.1689850000000000  0.4393364300000000   0.0653230600000000  0.3310150000000000  0.9393364300000000   0.4346769400000000  0.8310150000000001  0.5606635700000000vasp-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     4     2 0.000 0.000 0.000