# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e13a02b4-25b1-44d5-80c3-e2fb37b8c2bc/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 Ba(HO)2 / P2_1/c (14) / materials id 627016](https://mdr.nims.go.jp/datasets/75f2c36d-fee6-44d2-bdea-d496820fbabf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     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>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  32</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 H O   1.0     6.7022444400000003    0.0000000000000000   -0.1060668300000000     0.0000000000000000    7.7614643000000001    0.0000000000000000    -5.7660449600000003    0.0000000000000000    9.3329991299999993 Ba H O   8  16  16Direct   0.6412824900000000  0.1477547800000000  0.8947419800000000   0.6412824900000000  0.3522452200000000  0.3947419800000000   0.3587175100000000  0.8522452200000000  0.1052580200000000   0.3587175100000000  0.6477547800000000  0.6052580200000000   0.0357624200000000  0.0500912000000000  0.3167109100000000   0.0357624200000000  0.4499088000000000  0.8167109100000001   0.9642375800000000  0.9499088000000000  0.6832890899999999   0.9642375800000000  0.5500912000000000  0.1832890900000000   0.4328157500000000  0.0484996400000000  0.6192034700000000   0.4328157500000000  0.4515003600000000  0.1192034700000000   0.5671842499999999  0.9515003600000000  0.3807965300000000   0.5671842499999999  0.5484996400000000  0.8807965300000000   0.8047788499999999  0.8508003800000000  0.0171688100000000   0.8047788499999999  0.6491996200000000  0.5171688100000000   0.1952211500000000  0.1491996200000000  0.9828311900000000   0.1952211500000000  0.3508003800000000  0.4828311900000000   0.8165837100000000  0.7180366000000000  0.8824202500000000   0.8165837100000000  0.7819634000000000  0.3824202500000000   0.1834162900000000  0.2819634000000000  0.1175797500000000   0.1834162900000000  0.2180366000000000  0.6175797500000000   0.4711327300000000  0.7366441100000001  0.4135252300000000   0.4711327300000000  0.7633558900000000  0.9135252300000000   0.5288672700000000  0.2633558900000000  0.5864747699999999   0.5288672700000000  0.2366441100000000  0.0864747700000000   0.2953699700000000  0.9994149000000000  0.6190831200000000   0.2953699700000000  0.5005851000000000  0.1190831200000000   0.7046300300000000  0.0005851000000000  0.3809168800000000   0.7046300300000000  0.4994149000000000  0.8809168800000000   0.7335574499999999  0.8612152300000000  0.0780707800000000   0.7335574499999999  0.6387847700000000  0.5780707800000000   0.2664425500000000  0.1387847700000000  0.9219292200000000   0.2664425500000000  0.3612152300000000  0.4219292200000000   0.8856373000000000  0.8355207700000000  0.8956865300000000   0.8856373000000000  0.6644792300000000  0.3956865300000000   0.1143627000000000  0.1644792300000000  0.1043134700000000   0.1143627000000000  0.3355207700000000  0.6043134700000000   0.3232143700000000  0.7998083000000000  0.3438663900000000   0.3232143700000000  0.7001917000000000  0.8438663900000000   0.6767856300000000  0.2001917000000000  0.6561336099999999   0.6767856300000000  0.2998083000000000  0.1561336100000000vasp-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     2 0.000 0.000 0.000