# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/709ae71c-960a-43ca-87e8-3097c35caf24/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 LiB3O5 / Pna2_1 (33) / materials id 3660](https://mdr.nims.go.jp/datasets/f069f0d9-5b77-450d-8877-d9008a330e4a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  48</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  80</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     8.3505116600000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3416578000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2304767800000000 Li B O   4  12  20Direct   0.4181440200000000  0.4320013000000000  0.0101234300000000   0.5818559800000001  0.5679987000000000  0.5101234299999999   0.9181440199999999  0.0679987000000000  0.0101234300000000   0.0818559800000000  0.9320013000000000  0.5101234299999999   0.5086573999999999  0.1648421400000000  0.6449322100000000   0.4913426000000000  0.8351578600000000  0.1449322100000000   0.0086574000000000  0.3351578600000000  0.6449322100000000   0.9913426000000000  0.6648421400000000  0.1449322100000000   0.6950954000000000  0.9409869500000000  0.4494127400000000   0.3049046000000000  0.0590130500000000  0.9494127400000000   0.1950954000000000  0.5590130500000000  0.4494127400000000   0.8049046000000000  0.4409869500000000  0.9494127400000000   0.6570956999999999  0.2475264200000000  0.2680704700000000   0.3429043000000000  0.7524735800000000  0.7680704700000001   0.1570957000000000  0.2524735800000000  0.2680704700000000   0.8429043000000001  0.7475264200000000  0.7680704700000001   0.5837521900000000  0.0016686600000000  0.6477868900000000   0.4162478100000000  0.9983313400000000  0.1477868900000000   0.0837521900000000  0.4983313400000000  0.6477868900000000   0.9162478100000000  0.5016686600000000  0.1477868900000000   0.3831732100000000  0.2075982000000000  0.8026976700000000   0.6168267900000000  0.7924017999999999  0.3026976700000000   0.8831732100000000  0.2924018000000000  0.8026976700000000   0.1168267900000000  0.7075982000000001  0.3026976700000000   0.5582628400000000  0.2989031600000000  0.4711866900000000   0.4417371600000000  0.7010968399999999  0.9711866900000000   0.0582628400000000  0.2010968400000000  0.4711866900000000   0.9417371600000000  0.7989031600000001  0.9711866900000000   0.7413845400000000  0.0887045400000000  0.2693477400000000   0.2586154600000000  0.9112954600000001  0.7693477399999999   0.2413845400000000  0.4112954600000000  0.2693477400000000   0.7586154600000000  0.5887045399999999  0.7693477399999999   0.6596044200000000  0.3727794700000000  0.0734422000000000   0.3403955800000000  0.6272205300000000  0.5734422000000000   0.1596044200000000  0.1272205300000000  0.0734422000000000   0.8403955800000000  0.8727794700000000  0.5734422000000000vasp-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     4 0.000 0.000 0.000