# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6e8f568a-356f-4364-8359-0457359445e0/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 Ba3LiTi5Nb3O21 / Cmc2_1 (36) / materials id 766208](https://mdr.nims.go.jp/datasets/798a4677-17e3-46ca-ab95-687b4a4c1f2b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</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>  20</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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>  84</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 Ti Nb O   1.0    15.8368229700000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.0814766599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.5711209999999998 Ba Li Ti Nb O  12   4  20  12  84Direct   0.2966667400000000  0.6980480000000000  0.7522434000000000   0.2033332600000000  0.8019520000000000  0.2522434000000000   0.2033332600000000  0.1980480000000000  0.7522434000000000   0.2966667400000000  0.3019520000000000  0.2522434000000000   0.0000000000000000  0.4009134200000000  0.2536160000000000   0.0000000000000000  0.5990865800000000  0.7536160000000001   0.7966667400000000  0.1980480000000000  0.7522434000000000   0.7033332600000000  0.3019520000000000  0.2522434000000000   0.7033332600000000  0.6980480000000000  0.7522434000000000   0.7966667400000000  0.8019520000000000  0.2522434000000000   0.5000000000000000  0.9009134200000000  0.2536160000000000   0.5000000000000000  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0.8424369500000000  0.3224327300000000  0.1004296000000000   0.8463746500000000  0.3244469700000000  0.3964770400000000   0.6020308200000000  0.4027790200000000  0.7478298900000000   0.5989519999999999  0.4029335700000000  0.4264170700000000   0.6069349200000000  0.3918900300000000  0.0733643300000000   0.9158002800000000  0.3940573300000000  0.8952817100000000   0.9178219500000000  0.4011746500000000  0.6015156200000000   0.7426031000000000  0.4301007200000000  0.8909730500000000   0.7406453700000000  0.4266963500000000  0.5973402100000000   0.7406453700000000  0.5733036499999999  0.0973402100000000   0.7426031000000000  0.5698992800000000  0.3909730500000000   0.9158002800000000  0.6059426700000000  0.3952817100000000   0.9178219500000000  0.5988253500000000  0.1015156200000000   0.5989519999999999  0.5970664299999999  0.9264170700000000   0.6069349200000000  0.6081099700000000  0.5733643300000000   0.6020308200000000  0.5972209800000000  0.2478298900000000   0.8463746500000000  0.6755530300000000  0.8964770399999999   0.8424369500000000  0.6775672699999999  0.6004296000000000   0.5000000000000000  0.6856064200000000  0.4212819400000000   0.0000000000000000  0.2078830500000000  0.0749442100000000   0.0000000000000000  0.1895822700000000  0.7506656700000001   0.6575630500000000  0.8224327300000001  0.1004296000000000   0.6536253500000000  0.8244469700000000  0.3964770400000000   0.8979691800000000  0.9027790200000000  0.7478298900000000   0.9010480000000000  0.9029335700000000  0.4264170700000000   0.8930650800000000  0.8918900300000000  0.0733643300000000   0.5841997200000000  0.8940573300000000  0.8952817100000000   0.5821780500000000  0.9011746500000000  0.6015156200000000   0.7593546300000000  0.9266963500000001  0.5973402100000000   0.7573969000000000  0.9301007200000000  0.8909730500000000   0.7573969000000000  0.0698992800000000  0.3909730500000000   0.7593546300000000  0.0733036500000000  0.0973402100000000   0.5841997200000000  0.1059426700000000  0.3952817100000000   0.5821780500000000  0.0988253500000000  0.1015156200000000   0.6575630500000000  0.1775672700000000  0.6004296000000000   0.6536253500000000  0.1755530300000000  0.8964770399999999   0.0000000000000000  0.8104177299999999  0.2506656700000000   0.0000000000000000  0.7921169500000000  0.5749442100000000   0.5000000000000000  0.3143935800000000  0.9212819400000000vasp-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     2     2 0.000 0.000 0.000