# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/df2ce130-b227-441d-98d4-8e1eb7ebdd46/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 Ba3Y(BO2)9 / P6_3/m (176) / materials id 559066](https://mdr.nims.go.jp/datasets/05865aa4-8212-40b0-beb7-242bc615ac36)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     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>   2</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  18</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  36</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 Y B O   1.0     7.2084041699999997    0.0000000300000000    0.0000000000000000    -3.6042021100000001    6.2426611200000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.7314477500000010 Ba Y B O   6   2  18  36Direct   0.6666666700000000  0.3333333300000000  0.3699558900000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.6300441100000000   0.3333333300000000  0.6666666700000000  0.8699558900000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.1300441100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7158322100000001  0.1642591300000000  0.9166259200000000   0.1642591300000000  0.4484269200000000  0.4166259200000000   0.8357408700000000  0.5515730800000000  0.5833740800000000   0.2841677900000000  0.8357408700000000  0.0833740800000000   0.4945459000000000  0.1154945200000000  0.7500000000000000   0.8845054800000000  0.3790513900000000  0.7500000000000000   0.4484269200000000  0.2841677900000000  0.9166259200000000   0.4484269200000000  0.2841677900000000  0.5833740800000000   0.5515730800000000  0.7158322100000001  0.0833740800000000   0.1642591300000000  0.4484269200000000  0.0833740800000000   0.5515730800000000  0.7158322100000001  0.4166259200000000   0.2841677900000000  0.8357408700000000  0.4166259200000000   0.5054541000000000  0.8845054800000000  0.2500000000000000   0.6209486100000000  0.5054541000000000  0.7500000000000000   0.7158322100000001  0.1642591300000000  0.5833740800000000   0.8357408700000000  0.5515730800000000  0.9166259200000000   0.3790513900000000  0.4945459000000000  0.2500000000000000   0.1154945200000000  0.6209486100000000  0.2500000000000000   0.7554030400000000  0.0025572900000000  0.5831607400000001   0.1220480200000000  0.6193407799999999  0.4174733700000000   0.1220480200000000  0.6193407799999999  0.0825266300000000   0.2471542500000000  0.2445969600000000  0.5831607400000001   0.9974427100000000  0.7528457500000000  0.9168392600000000   0.0025572900000000  0.2471542500000000  0.4168392600000000   0.0837495600000000  0.4147873300000000  0.7500000000000000   0.7528457500000000  0.7554030400000000  0.0831607400000000   0.4972927600000000  0.8779519800000000  0.4174733700000000   0.5433408500000000  0.7100831900000000  0.2500000000000000   0.8779519800000000  0.3806592200000000  0.9174733700000000   0.6689622500000000  0.0837495600000000  0.2500000000000000   0.9974427100000000  0.7528457500000000  0.5831607400000001   0.5852126700000000  0.6689622500000000  0.7500000000000000   0.0025572900000000  0.2471542500000000  0.0831607400000000   0.6193407799999999  0.4972927600000000  0.9174733700000000   0.5027072400000000  0.1220480200000000  0.9174733700000000   0.7528457500000000  0.7554030400000000  0.4168392600000000   0.1667423500000000  0.4566591500000000  0.2500000000000000   0.2899168100000000  0.8332576500000000  0.2500000000000000   0.2445969600000000  0.9974427100000000  0.0831607400000000   0.4147873300000000  0.3310377500000000  0.2500000000000000   0.5027072400000000  0.1220480200000000  0.5825266300000000   0.6193407799999999  0.4972927600000000  0.5825266300000000   0.4566591500000000  0.2899168100000000  0.7500000000000000   0.8779519800000000  0.3806592200000000  0.5825266300000000   0.9162504400000000  0.5852126700000000  0.2500000000000000   0.2445969600000000  0.9974427100000000  0.4168392600000000   0.3806592200000000  0.5027072400000000  0.4174733700000000   0.8332576500000000  0.5433408500000000  0.7500000000000000   0.7100831900000000  0.1667423500000000  0.7500000000000000   0.4972927600000000  0.8779519800000000  0.0825266300000000   0.2471542500000000  0.2445969600000000  0.9168392600000000   0.3310377500000000  0.9162504400000000  0.7500000000000000   0.3806592200000000  0.5027072400000000  0.0825266300000000   0.7554030400000000  0.0025572900000000  0.9168392600000000vasp-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     3     3     1 0.000 0.000 0.000