# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/af3f8451-6a5d-4368-a4b6-06001c489006/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 BaLi(B3O5)3 / R-3c (167) / materials id 558890](https://mdr.nims.go.jp/datasets/28a0df03-9d8f-477c-a153-b3f7d4820d97)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   6</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  54</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  90</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 Ba Li B O   1.0    10.9985106300000002    0.0000000000000000    0.0000000000000000    -5.4992552999999997    9.5249896100000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.1412774699999986 Ba Li B O   6   6  54  90Direct   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.3333333300000000  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0.3991212700000000  0.0807287100000000  0.8057592099999999   0.8935445500000000  0.4490294100000000  0.7066418700000000   0.1064554500000000  0.5554848700000000  0.7933581300000000   0.5509705899999999  0.4445151300000000  0.7066418700000000   0.0149407800000000  0.7473953799999999  0.9724258800000000   0.4942488800000000  0.1609155400000000  0.0833333300000000   0.8390844600000000  0.5057511200000000  0.5833333300000000   0.5554848700000000  0.1064554500000000  0.7066418700000000   0.2526046200000000  0.2675454000000000  0.9724258800000000   0.8843039200000000  0.7731221200000000  0.8733085300000000   0.8888182099999999  0.1156960800000000  0.8733085300000000   0.7778484600000000  0.5602112200000000  0.9600248000000000   0.8390844600000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.5057511200000000  0.0833333300000000   0.6517258900000000  0.0657879300000000  0.8609074600000000   0.4490294100000000  0.8935445500000000  0.7933581300000000   0.0807287100000000  0.3991212700000000  0.6942407900000001   0.6816074400000001  0.6008787300000000  0.8057592099999999   0.7823627500000000  0.2221515400000000  0.9600248000000000   0.9192712900000000  0.3183925600000000  0.8057592099999999   0.6666666700000000  0.1609155400000000  0.5833333300000000   0.7324546000000001  0.9850592200000000  0.9724258800000000   0.6008787300000000  0.6816074400000001  0.6942407900000001   0.9342120700000001  0.5859379600000000  0.8609074600000000   0.4942488800000000  0.3333333300000000  0.5833333300000000   0.4397887800000000  0.2176372500000000  0.9600248000000000   0.4445151300000000  0.5509705899999999  0.7933581300000000   0.4140620400000000  0.3482741100000000  0.8609074600000000   0.2268778800000000  0.1111817900000000  0.8733085300000000   0.3183925600000000  0.9192712900000000  0.6942407900000001vasp-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     1 0.000 0.000 0.000