# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a3b8d846-5c77-4d26-bde1-4584d1e7573b/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 BaUTiO6 / P2_1/c (14) / materials id 560110](https://mdr.nims.go.jp/datasets/ec62a69d-d1b1-4ed0-9b5e-83865d3cbd04)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     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>  16</c><c>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  96</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 U Ti O   1.0     6.4909604400000003    0.0000000000000000    0.0170109100000000     0.0000000000000000    8.5445737000000008    0.0000000000000000    -2.2641072699999998    0.0000000000000000    9.9222604600000004 Ba U Ti O   4   4   4  24Direct   0.5340672400000002  0.7667541700000000  0.8365461400000000   0.4659327600000000  0.2332458300000000  0.1634538600000000   0.4659327600000000  0.2667541700000000  0.6634538600000000   0.5340672400000002  0.7332458300000000  0.3365461400000000   0.0237638600000000  0.4824755100000000  0.8218481399999999   0.0237638600000000  0.0175244900000000  0.3218481400000000   0.9762361400000000  0.5175244900000000  0.1781518600000000   0.9762361400000000  0.9824755100000000  0.6781518600000001   0.1141361900000000  0.8484275400000000  0.0488258000000000   0.8858638100000000  0.3484275400000000  0.4511742000000000   0.8858638100000000  0.1515724600000000  0.9511742000000000   0.1141361900000000  0.6515724600000000  0.5488257999999999   0.7310542200000000  0.9901127700000000  0.2639238800000000   0.0727061400000000  0.4381339700000000  0.6129445600000001   0.6832790000000000  0.9595777900000000  0.6296577800000001   0.3167210000000000  0.4595777900000000  0.8703422199999999   0.0797741100000000  0.7158417800000000  0.7231719200000000   0.2689457800000000  0.0098872300000000  0.7360761200000000   0.9907154500000001  0.8503293199999999  0.4868635800000000   0.0092845500000000  0.3503293200000000  0.0131364200000000   0.0797741100000000  0.7841582200000000  0.2231719200000000   0.9272938600000000  0.9381339700000000  0.8870554400000000   0.0092845500000000  0.1496706800000000  0.5131364199999999   0.0727061400000000  0.0618660300000000  0.1129445600000000   0.6202788800000000  0.3374713200000000  0.4469855500000000   0.3167210000000000  0.0404222100000000  0.3703422200000000   0.6202788800000000  0.1625286800000000  0.9469855500000000   0.3797211200000000  0.6625286800000000  0.5530144500000000   0.3797211200000000  0.8374713200000000  0.0530144500000000   0.9907154500000001  0.6496706800000001  0.9868635800000000   0.9202258900000000  0.2841582200000000  0.2768280800000000   0.6832790000000000  0.5404222100000000  0.1296577800000000   0.9272938600000000  0.5618660300000000  0.3870554400000000   0.9202258900000000  0.2158417800000000  0.7768280800000000   0.2689457800000000  0.4901127700000000  0.2360761200000000   0.7310542200000000  0.5098872300000000  0.7639238800000000vasp-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     2     2 0.000 0.000 0.000