# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/074188ff-151d-4bb5-8dad-353807a3c1b6/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 BaBe2(BO3)2 / Fddd (70) / materials id 555070](https://mdr.nims.go.jp/datasets/2d207dc5-808e-4de6-81c6-b9b8cc6ea7b0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  48</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 Be B O   1.0     6.2777048500000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.7124463399999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.0316740800000002 Ba Be B O   8  16  16  48Direct   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.9077861100000000   0.7500000000000000  0.7500000000000000  0.8422138900000000   0.7500000000000000  0.7500000000000000  0.6577861100000000   0.5000000000000000  0.0000000000000000  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0.7258101900000000  0.9109406300000000   0.7927854200000000  0.0241898100000000  0.6609406300000000   0.5000000000000000  0.9022139800000000  0.0000000000000000   0.7500000000000000  0.8477860200000000  0.7500000000000000   0.0427854200000000  0.7741898100000000  0.0890593700000000   0.4572145800000000  0.7258101900000000  0.0890593700000000   0.7500000000000000  0.6522139800000000  0.7500000000000000   0.2927854200000000  0.9758101900000000  0.8390593700000000   0.5000000000000000  0.5977860200000000  0.5000000000000000   0.7072145800000000  0.5241898100000000  0.3390593700000000   0.9572145800000000  0.2741898100000000  0.4109406300000000   0.2072145800000000  0.4758101900000000  0.1609406300000000   0.5427854200000000  0.2258101900000000  0.4109406300000000   0.7927854200000000  0.5241898100000000  0.1609406300000000   0.5000000000000000  0.4022139800000000  0.5000000000000000   0.7500000000000000  0.3477860200000000  0.2500000000000000   0.0427854200000000  0.2741898100000000  0.5890593700000000   0.4572145800000000  0.2258101900000000  0.5890593700000000   0.7500000000000000  0.1522139800000000  0.2500000000000000   0.2927854200000000  0.4758101900000000  0.3390593700000000   0.0000000000000000  0.0977860200000000  0.5000000000000000   0.2072145800000000  0.0241898100000000  0.3390593700000000   0.4572145800000000  0.7741898100000000  0.4109406300000000   0.7072145800000000  0.9758101900000000  0.1609406300000000   0.0427854200000000  0.7258101900000000  0.4109406300000000   0.2927854200000000  0.0241898100000000  0.1609406300000000   0.0000000000000000  0.9022139800000000  0.5000000000000000   0.2500000000000000  0.8477860200000000  0.2500000000000000   0.5427854200000000  0.7741898100000000  0.5890593700000000   0.9572145800000000  0.7258101900000000  0.5890593700000000   0.2500000000000000  0.6522139800000000  0.2500000000000000   0.7927854200000000  0.9758101900000000  0.3390593700000000   0.0000000000000000  0.5977860200000000  0.0000000000000000   0.2072145800000000  0.5241898100000000  0.8390593700000000   0.4572145800000000  0.2741898100000000  0.9109406300000000   0.7072145800000000  0.4758101900000000  0.6609406300000000   0.0427854200000000  0.2258101900000000  0.9109406300000000   0.2927854200000000  0.5241898100000000  0.6609406300000000   0.0000000000000000  0.4022139800000000  0.0000000000000000   0.2500000000000000  0.3477860200000000  0.7500000000000000   0.5427854200000000  0.2741898100000000  0.0890593700000000   0.9572145800000000  0.2258101900000000  0.0890593700000000   0.2500000000000000  0.1522139800000000  0.7500000000000000   0.7927854200000000  0.4758101900000000  0.8390593700000000vasp-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