# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/52d00fb1-9921-43c1-9a3a-ede6f9a6ac2b/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 Ba7Sc6Al2O19 / P6_3/mmc (194) / materials id 559325](https://mdr.nims.go.jp/datasets/7b00a0f9-8dba-4bfa-aa57-53a66e52aa91)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  14</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>   4</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  38</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 = 520.000000     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 Sc Al O   1.0     5.7817895899999998    0.0000000000000000    0.0000000000000000    -2.8908947899999999    5.0071766599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   35.2888603999999972 Ba Sc Al O  14  12   4  38Direct   0.0000000000000000  0.0000000000000000  0.0532326400000000   0.6666666700000000  0.3333333300000000  0.8933316600000000   0.6666666700000000  0.3333333300000000  0.3279278400000000   0.0000000000000000  0.0000000000000000  0.9467673599999999   0.0000000000000000  0.0000000000000000  0.4467673600000000   0.3333333300000000  0.6666666700000000  0.3933316600000000   0.6666666700000000  0.3333333300000000  0.1720721600000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.6066683399999999   0.3333333300000000  0.6666666700000000  0.1066683400000000   0.0000000000000000  0.0000000000000000  0.5532326400000001   0.3333333300000000  0.6666666700000000  0.8279278400000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.6720721599999999   0.0000000000000000  0.0000000000000000  0.8518522400000000   0.6666666700000000  0.3333333300000000  0.5050899200000001   0.3333333300000000  0.6666666700000000  0.4949100800000000   0.3333333300000000  0.6666666700000000  0.9213846100000000   0.6666666700000000  0.3333333300000000  0.9949100800000000   0.6666666700000000  0.3333333300000000  0.4213846100000000   0.3333333300000000  0.6666666700000000  0.0050899200000000   0.3333333300000000  0.6666666700000000  0.5786153900000000   0.0000000000000000  0.0000000000000000  0.3518522400000000   0.0000000000000000  0.0000000000000000  0.1481477600000000   0.6666666700000000  0.3333333300000000  0.0786153900000000   0.0000000000000000  0.0000000000000000  0.6481477600000001   0.6666666700000000  0.3333333300000000  0.7990526000000000   0.3333333300000000  0.6666666700000000  0.2990526000000000   0.6666666700000000  0.3333333300000000  0.7009474000000000   0.3333333300000000  0.6666666700000000  0.2009474000000000   0.1659736300000000  0.3319472700000000  0.8879029200000000   0.8325814300000001  0.1674185700000000  0.6846713700000000   0.1674185700000000  0.3348371500000000  0.1846713700000000   0.8340263700000000  0.1659736300000000  0.1120970800000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.4953395300000000  0.9906790400000000  0.5380281400000000   0.8340263700000000  0.6680527300000000  0.3879029200000000   0.8325814300000001  0.6651628500000000  0.8153286300000000   0.5046604700000000  0.0093209600000000  0.0380281400000000   0.8325814300000001  0.1674185700000000  0.8153286300000000   0.3348371500000000  0.1674185700000000  0.8153286300000000   0.4953395300000000  0.5046604700000000  0.9619718600000000   0.6651628500000000  0.8325814300000001  0.3153286300000000   0.3319472700000000  0.1659736300000000  0.3879029200000000   0.5046604700000000  0.0093209600000000  0.4619718600000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.1659736300000000  0.8340263700000000  0.8879029200000000   0.3348371500000000  0.1674185700000000  0.6846713700000000   0.0093209600000000  0.5046604700000000  0.9619718600000000   0.6680527300000000  0.8340263700000000  0.8879029200000000   0.8340263700000000  0.1659736300000000  0.3879029200000000   0.0093209600000000  0.5046604700000000  0.5380281400000000   0.8325814300000001  0.6651628500000000  0.6846713700000000   0.1674185700000000  0.3348371500000000  0.3153286300000000   0.6651628500000000  0.8325814300000001  0.1846713700000000   0.8340263700000000  0.6680527300000000  0.1120970800000000   0.4953395300000000  0.9906790400000000  0.9619718600000000   0.1659736300000000  0.8340263700000000  0.6120970800000001   0.1674185700000000  0.8325814300000001  0.3153286300000000   0.4953395300000000  0.5046604700000000  0.5380281400000000   0.6680527300000000  0.8340263700000000  0.6120970800000001   0.9906790400000000  0.4953395300000000  0.4619718600000000   0.3319472700000000  0.1659736300000000  0.1120970800000000   0.5046604700000000  0.4953395300000000  0.4619718600000000   0.9906790400000000  0.4953395300000000  0.0380281400000000   0.5046604700000000  0.4953395300000000  0.0380281400000000   0.1674185700000000  0.8325814300000001  0.1846713700000000   0.1659736300000000  0.3319472700000000  0.6120970800000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     4     4     1 0.000 0.000 0.000