# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/33ac85fd-307d-4c1e-bc8b-82e4b21625c3/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 Li4B2O5 / C2/c (15) / materials id 768884](https://mdr.nims.go.jp/datasets/2d58b4a6-5ef1-4bb5-94b2-813b04b2a91b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  40</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 B O   1.0     9.4174181299999997    0.0000000000000000   -0.0401493300000000     0.0000000000000000    7.0114120299999998    0.0000000000000000    -1.9297470699999999    0.0000000000000000    5.8445246199999996 Li B O  16   8  20Direct   0.6326922900000000  0.3001478300000000  0.2740952500000000   0.6371694900000000  0.9765792500000000  0.4929434600000000   0.6326922900000000  0.6998521700000000  0.7740952500000000   0.6371694900000000  0.0234207500000000  0.9929434600000000   0.3628305100000000  0.9765792500000000  0.0070565400000000   0.3673077100000000  0.3001478300000000  0.2259047500000000   0.3628305100000000  0.0234207500000000  0.5070565400000000   0.3673077100000000  0.6998521700000000  0.7259047500000000   0.1326922900000000  0.8001478300000000  0.2740952500000000   0.1371694900000000  0.4765792500000000  0.4929434600000000   0.1326922900000000  0.1998521700000000  0.7740952500000000   0.1371694900000000  0.5234207500000000  0.9929434600000000   0.8628305100000000  0.4765792500000000  0.0070565400000000   0.8673077100000000  0.8001478300000000  0.2259047500000000   0.8628305100000000  0.5234207500000000  0.5070565400000000   0.8673077100000000  0.1998521700000000  0.7259047500000000   0.5920354800000001  0.6462120900000000  0.1464031900000000   0.5920354800000001  0.3537879100000000  0.6464031900000000   0.4079645200000000  0.6462120900000000  0.3535968100000000   0.4079645200000000  0.3537879100000000  0.8535968100000000   0.0920354800000000  0.1462120900000000  0.1464031900000000   0.0920354800000000  0.8537879100000000  0.6464031900000000   0.9079645199999999  0.1462120900000000  0.3535968100000000   0.9079645199999999  0.8537879100000000  0.8535968100000000   0.7658126700000000  0.0784322200000000  0.3109339100000000   0.7658126700000000  0.9215677799999999  0.8109339100000000   0.5285905100000000  0.7959870800000000  0.0089992400000000   0.5000000000000000  0.5428272599999999  0.2500000000000000   0.5285905100000000  0.2040129200000000  0.5089992400000001   0.4714094900000000  0.7959870800000000  0.4910007600000000   0.5000000000000000  0.4571727400000000  0.7500000000000000   0.4714094900000000  0.2040129200000000  0.9910007600000000   0.2341873300000000  0.0784322200000000  0.1890660900000000   0.2341873300000000  0.9215677799999999  0.6890660900000001   0.2658126700000000  0.5784322200000001  0.3109339100000000   0.2658126700000000  0.4215677800000000  0.8109339100000000   0.0285905100000000  0.2959870800000000  0.0089992400000000   0.0000000000000000  0.0428272600000000  0.2500000000000000   0.0285905100000000  0.7040129200000000  0.5089992400000001   0.9714094900000000  0.2959870800000000  0.4910007600000000   0.0000000000000000  0.9571727400000000  0.7500000000000000   0.9714094900000000  0.7040129200000000  0.9910007600000000   0.7341873300000000  0.5784322200000001  0.1890660900000000   0.7341873300000000  0.4215677800000000  0.6890660900000001vasp-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     3     3 0.000 0.000 0.000