# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/13f260b9-be3b-4aed-87bb-0c60ee545103/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 Ba4LiNb3O12 / Pnma (62) / materials id 774715](https://mdr.nims.go.jp/datasets/cb474910-4c0c-4d05-8721-af77d7f3839d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   4</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>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 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 Ba Li Nb O   1.0    19.0862813899999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.8042294099999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.0769800499999995 Ba Li Nb O  16   4  12  48Direct   0.6326886300000000  0.7500000000000000  0.0728118200000000   0.2513408100000000  0.7500000000000000  0.0841274200000000   0.5011072600000002  0.7500000000000000  0.7518256600000000   0.8612863500000000  0.7500000000000000  0.0937043400000000   0.0011072600000000  0.7500000000000000  0.7481743400000000   0.7513408100000000  0.7500000000000000  0.4158725800000000   0.3612863500000000  0.7500000000000000  0.4062956600000000   0.1326886300000000  0.7500000000000000  0.4271881800000000   0.6387136500000000  0.2500000000000000  0.5937043399999999   0.2486591900000000  0.2500000000000000  0.5841274200000000   0.7486591899999999  0.2500000000000000  0.9158725800000000   0.3673113700000000  0.2500000000000000 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0.5636309800000000  0.2500000000000000  0.9133674600000000   0.9357861500000000  0.2500000000000000  0.9194907000000000   0.1907808500000000  0.2500000000000000  0.2514511900000000   0.4357861500000000  0.2500000000000000  0.5805093000000000   0.8804950000000000  0.7500000000000000  0.5856038800000001   0.4989972800000000  0.7500000000000000  0.2487768700000000   0.9989972800000000  0.7500000000000000  0.2512231300000000   0.1214250700000000  0.7500000000000000  0.9260230000000000   0.3804950000000000  0.7500000000000000  0.9143961200000000   0.6214250700000000  0.7500000000000000  0.5739770000000000   0.7585857200000000  0.7500000000000000  0.9110404599999999   0.2585857200000000  0.7500000000000000  0.5889595400000001   0.2571138400000000  0.9919378300000000  0.8299649000000000   0.7571138400000000  0.9919378300000000  0.6700351000000000   0.1190693600000000  0.9972673900000000  0.1675118400000000   0.3784032000000000  0.9901241900000000  0.1605505600000000   0.6190693600000000  0.9972673900000000  0.3324881600000000   0.8784031999999999  0.9901241900000000  0.3394494400000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3809306400000000  0.0027326100000000  0.6675118400000000   0.1215968000000000  0.0098758100000000  0.6605505600000000   0.6215968000000001  0.0098758100000000  0.8394494400000000   0.8809306400000000  0.0027326100000000  0.8324881600000000   0.2428861600000000  0.0080621700000000  0.3299649000000000   0.7428861600000001  0.0080621700000000  0.1700351000000000   0.8785749300000000  0.2500000000000000  0.0739770000000000   0.5010027200000000  0.2500000000000000  0.7512231300000000   0.0010027200000000  0.2500000000000000  0.7487768699999999   0.6195050000000000  0.2500000000000000  0.0856038800000000   0.3785749300000000  0.2500000000000000  0.4260230000000000   0.1195050000000000  0.2500000000000000  0.4143961200000000   0.2414142800000000  0.2500000000000000  0.0889595400000000   0.7414142800000000  0.2500000000000000  0.4110404600000000   0.2428861600000000  0.4919378300000000  0.3299649000000000   0.7428861600000001  0.4919378300000000  0.1700351000000000   0.3809306400000000  0.4972673900000000  0.6675118400000000   0.1215968000000000  0.4901241900000000  0.6605505600000000   0.8809306400000000  0.4972673900000000  0.8324881600000000   0.6215968000000001  0.4901241900000000  0.8394494400000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.1190693600000000  0.5027326100000000  0.1675118400000000   0.3784032000000000  0.5098758100000000  0.1605505600000000   0.6190693600000000  0.5027326100000000  0.3324881600000000   0.8784031999999999  0.5098758100000000  0.3394494400000000   0.2571138400000000  0.5080621700000000  0.8299649000000000   0.7571138400000000  0.5080621700000000  0.6700351000000000vasp-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     1     3     2 0.000 0.000 0.000