# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dcf0bd19-eed9-453f-bd13-23113d66467d/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 Dy(BiO2)3 / R-3 (148) / materials id 769364](https://mdr.nims.go.jp/datasets/910685a7-3413-44a1-8ed1-ad99f1d0ecee)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </c></rc>    <rc><c>  18</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </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 Dy Bi O   1.0    10.0535406900000002    0.0000000000000000    0.0000000000000000    -5.0267703399999997    8.7066216399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.3193546099999995 Dy Bi O   6  18  36Direct   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  0.1666666700000000   0.2635629100000000  0.2222025600000000  0.2926279900000000   0.7777974400000001  0.0413603500000000  0.2926279900000000   0.0413603500000000  0.2635629100000000  0.7073720100000001   0.9586396500000000  0.7364370900000000  0.2926279900000000   0.2222025600000000  0.9586396500000000  0.7073720100000001   0.7364370900000000  0.7777974400000001  0.7073720100000001   0.9302295700000001  0.5555358900000000  0.6259613200000000   0.4444641100000000  0.3746936800000000  0.6259613200000000   0.7080270200000001  0.5968962400000000  0.0407053500000000   0.6253063200000000  0.0697704300000000  0.6259613200000000   0.8888692200000000  0.2919729800000000  0.0407053500000000   0.4031037600000000  0.1111307800000000  0.0407053500000000   0.5968962400000000  0.8888692200000000  0.9592946500000000   0.1111307800000000  0.7080270200000001  0.9592946500000000   0.3746936800000000  0.9302295700000001  0.3740386800000000   0.2919729800000000  0.4031037600000000  0.9592946500000000   0.5555358900000000  0.6253063200000000  0.3740386800000000   0.0697704300000000  0.4444641100000000  0.3740386800000000   0.1274390700000000  0.4922735500000000  0.5634200700000001   0.4922735500000000  0.3648344800000000  0.4365799300000000   0.0279860500000000  0.1832432700000000  0.3716355300000000   0.6351655199999999  0.1274390700000000  0.4365799300000000   0.1552572300000000  0.9720139500000000  0.3716355300000000   0.1832432700000000  0.1552572300000000  0.6283644700000000   0.8167567300000000  0.8447427700000000  0.3716355300000000   0.8447427700000000  0.0279860500000000  0.6283644700000000   0.3648344800000000  0.8725609300000000  0.5634200700000001   0.9720139500000000  0.8167567300000000  0.6283644700000000   0.5077264500000001  0.6351655199999999  0.5634200700000001   0.8725609300000000  0.5077264500000001  0.4365799300000000   0.7941057300000001  0.8256068900000000  0.8967534100000000   0.1589402200000000  0.6981678099999999  0.7699132600000000   0.6946527200000000  0.5165766000000001  0.7049688599999999   0.3018321900000000  0.4607724000000000  0.7699132600000000   0.8219238900000000  0.3053472800000000  0.7049688599999999   0.8499099400000000  0.4885905600000000  0.9616978000000000   0.4834234000000000  0.1780761100000000  0.7049688599999999   0.5114094400000000  0.3613193900000000  0.9616978000000000   0.0315011400000000  0.2058942700000000  0.8967534100000000   0.6386806100000000  0.1500900600000000  0.9616978000000000   0.1743931100000000  0.9684988600000000  0.8967534100000000   0.5392276000000000  0.8410597800000000  0.7699132600000000   0.4607724000000000  0.1589402200000000  0.2300867400000000   0.8256068900000000  0.0315011400000000  0.1032465900000000   0.3613193900000000  0.8499099400000000  0.0383022000000000   0.9684988600000000  0.7941057300000001  0.1032465900000000   0.4885905600000000  0.6386806100000000  0.0383022000000000   0.5165766000000001  0.8219238900000000  0.2950311400000000   0.1500900600000000  0.5114094400000000  0.0383022000000000   0.1780761100000000  0.6946527200000000  0.2950311400000000   0.6981678099999999  0.5392276000000000  0.2300867400000000   0.3053472800000000  0.4834234000000000  0.2950311400000000   0.8410597800000000  0.3018321900000000  0.2300867400000000   0.2058942700000000  0.1743931100000000  0.1032465900000000vasp-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     2     2     2 0.000 0.000 0.000