# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fe1f3d42-23c8-46ba-983d-6689268aae4a/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 BaB2H2O5 / P2/c (13) / materials id 757727](https://mdr.nims.go.jp/datasets/123cc010-e00b-45cf-9da6-7440f1bba1a0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  60</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 B H O   1.0     6.9682001700000002    0.0000000000000000   -0.0091814600000000     0.0000000000000000    7.1895345800000001    0.0000000000000000    -0.2190200800000000    0.0000000000000000   11.7314879300000001 Ba B H O   6  12  12  30Direct   0.0000000000000000  0.6189575199999999  0.7500000000000000   0.0000000000000000  0.3810424800000000  0.2500000000000000   0.3144193000000000  0.2228580900000000  0.5521106800000000   0.3144193000000000  0.7771419100000000  0.0521106800000000   0.6855807000000000  0.2228580900000000  0.9478893200000000   0.6855807000000000  0.7771419100000000  0.4478893200000000   0.0000000000000000  0.1391561900000000  0.7500000000000000   0.0000000000000000  0.8608438100000000  0.2500000000000000   0.1781119400000000  0.2340606600000000  0.9368449599999999   0.1781119400000000  0.7659393400000000  0.4368449600000000   0.3357465700000000  0.9939378800000001  0.8013689300000000   0.3357465700000000  0.0060621200000000  0.3013689300000000   0.5000000000000000  0.6829756600000000  0.7500000000000000   0.5000000000000000  0.3170243400000000  0.2500000000000000   0.6642534300000000  0.9939378800000001  0.6986310700000000   0.6642534300000000  0.0060621200000000  0.1986310700000000   0.8218880600000000  0.2340606600000000  0.5631550400000001   0.8218880600000000  0.7659393400000000  0.0631550400000000   0.1200196100000000  0.8843305800000000  0.6000311500000000   0.1200196100000000  0.1156694200000000  0.1000311500000000   0.3745072900000000  0.4434209600000000  0.8857420100000000   0.3745072900000000  0.5565790400000000  0.3857420100000000   0.3596607600000000  0.6052807800000000  0.5980019999999999   0.3596607600000000  0.3947192200000000  0.0980020000000000   0.6403392400000000  0.6052807800000000  0.9019980000000000   0.6403392400000000  0.3947192200000000  0.4019980000000000   0.6254927100000001  0.4434209600000000  0.6142579900000000   0.6254927100000001  0.5565790400000000  0.1142579900000000   0.8799803900000001  0.8843305800000000  0.8999688500000000   0.8799803900000001  0.1156694200000000  0.3999688500000000   0.0382966000000000  0.2665604900000000  0.8463134300000000   0.0382966000000000  0.7334395100000000  0.3463134300000000   0.0743279100000000  0.7851256900000000  0.5463540700000000   0.0743279100000000  0.2148743100000000  0.0463540700000000   0.1649968200000000  0.0174481800000000  0.7248611500000000   0.1649968200000000  0.9825518200000000  0.2248611500000000   0.2968926700000000  0.4109300000000000  0.9527317199999999   0.3023299900000000  0.0758788800000000  0.9160060200000000   0.2968926700000000  0.5890700000000000  0.4527317200000000   0.3023299900000000  0.9241211200000000  0.4160060200000000   0.3720765600000000  0.7932695200000000  0.8199998800000000   0.3891403700000000  0.5504314400000000  0.6742938700000001   0.3720765600000000  0.2067304800000000  0.3199998800000000   0.3891403700000000  0.4495685600000000  0.1742938700000000   0.5000000000000000  0.0872126000000000  0.7500000000000000   0.5000000000000000  0.9127874000000000  0.2500000000000000   0.6108596300000000  0.5504314400000000  0.8257061300000000   0.6279234400000000  0.7932695200000000  0.6800001200000000   0.6108596300000000  0.4495685600000000  0.3257061300000000   0.6279234400000000  0.2067304800000000  0.1800001200000000   0.6976700100000000  0.0758788800000000  0.5839939800000000   0.7031073299999999  0.4109300000000000  0.5472682800000002   0.6976700100000000  0.9241211200000000  0.0839939800000000   0.7031073299999999  0.5890700000000000  0.0472682800000000   0.8350031800000000  0.0174481800000000  0.7751388500000000   0.8350031800000000  0.9825518200000000  0.2751388500000000   0.9256720899999999  0.7851256900000000  0.9536459300000000   0.9256720899999999  0.2148743100000000  0.4536459300000000   0.9617034000000000  0.2665604900000000  0.6536865700000001   0.9617034000000000  0.7334395100000000  0.1536865700000000vasp-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