# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7d1728ee-454b-4fcf-88e7-cdb43d935fb6/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 Be3As2(H2O5)2 / C2/c (15) / materials id 24570](https://mdr.nims.go.jp/datasets/3a5313ef-ae1d-42e2-a3b0-bce7d22090ac)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  12</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 H Be O As   1.0    16.3768655000000010    0.0000000000000000    0.1098468200000000     0.0000000000000000    4.6492262699999998    0.0000000000000000    -0.7073108600000000    0.0000000000000000    9.8814110599999996 H Be O As  16  12  40   8Direct   0.4037273000000000  0.6821204900000000  0.3928116600000000   0.4340857000000000  0.5967459500000001  0.8059845100000000   0.0659143000000000  0.0967459500000000  0.6940154900000000   0.0659143000000000  0.9032540500000000  0.1940154900000000   0.4340857000000000  0.4032540500000000  0.3059845100000000   0.4037273000000000  0.3178795100000000  0.8928116600000000   0.0962727000000000  0.8178795100000000  0.6071883400000000   0.0962727000000000  0.1821204900000000  0.1071883400000000   0.9037273000000000  0.1821204900000000  0.3928116600000000   0.9340857000000000  0.0967459500000000  0.8059845100000000   0.5659143000000000  0.5967459500000001  0.6940154900000000   0.5659143000000000  0.4032540500000000  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0.0902175500000000  0.1540629100000000   0.0496447600000000  0.9097824500000000  0.6540629099999999   0.4503552400000000  0.4097824500000000  0.8459370900000001   0.4503552400000000  0.5902175500000000  0.3459370900000000   0.6643233399999999  0.0847407500000000  0.5602159500000000   0.6643233399999999  0.9152592500000000  0.0602159500000000   0.8356766600000000  0.4152592500000000  0.4397840500000000   0.8356766600000000  0.5847407499999999  0.9397840500000000   0.9397536300000000  0.4689366900000000  0.6660621600000001   0.8227833500000000  0.8963770300000000  0.5989201399999999   0.5602463700000000  0.0310633100000000  0.3339378400000000   0.9397536300000000  0.5310633100000000  0.1660621600000000   0.7766748300000000  0.3816489200000000  0.7001165000000000   0.7233251700000001  0.8816489199999999  0.7998835000000000   0.7233251700000001  0.1183510800000000  0.2998835000000000   0.7766748300000000  0.6183510800000001  0.2001165000000000   0.5602463700000000  0.9689366900000000  0.8339378400000000   0.6772166500000000  0.3963770300000000  0.9010798600000000   0.6772166500000000  0.6036229700000000  0.4010798600000000   0.8227833500000000  0.1036229700000000  0.0989201400000000   0.5496447600000001  0.5902175500000000  0.1540629100000000   0.5496447600000001  0.4097824500000000  0.6540629099999999   0.9503552400000000  0.9097824500000000  0.8459370900000001   0.9503552400000000  0.0902175500000000  0.3459370900000000   0.1538958000000000  0.4541152500000000  0.4013121900000000   0.1538958000000000  0.5458847499999999  0.9013121900000000   0.3461042000000000  0.0458847500000000  0.5986878099999999   0.3461042000000000  0.9541152500000000  0.0986878100000000   0.6538958000000000  0.9541152500000000  0.4013121900000000   0.6538958000000000  0.0458847500000000  0.9013121900000000   0.8461042000000000  0.5458847499999999  0.5986878099999999   0.8461042000000000  0.4541152500000000  0.0986878100000000vasp-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     1     4     2 0.000 0.000 0.000