# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/70bbac29-1de2-4092-ac10-2c2185d49f58/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 Ba2B2O5 / P2_1/c (14) / materials id 771158](https://mdr.nims.go.jp/datasets/df7c6b3f-c6af-45f7-99cd-fafab35bf99e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  80</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 O   1.0     8.4169271200000004    0.0000000000000000   -0.0852507000000000     0.0000000000000000    5.5124976400000003    0.0000000000000000    -0.3112185600000000    0.0000000000000000   12.2679540700000000 Ba B O   8   8  20Direct   0.3840540400000000  0.9668797800000000  0.1337277500000000   0.8787570600000000  0.9216097800000000  0.1542497900000000   0.1212429400000000  0.4216097800000000  0.3457502100000000   0.6159459600000000  0.4668797800000000  0.3662722500000000   0.3840540400000000  0.5331202200000000  0.6337277500000000   0.8787570600000000  0.5783902200000000  0.6542497899999999   0.1212429400000000  0.0783902200000000  0.8457502100000001   0.6159459600000000  0.0331202200000000  0.8662722500000000   0.6606857300000000  0.4655834300000000  0.0785295200000000   0.1648118900000000  0.4384707700000000  0.0959314800000000   0.8351881100000000  0.9384707700000000  0.4040685200000000   0.3393142700000000  0.9655834300000000  0.4214704800000000   0.6606857300000000  0.0344165700000000  0.5785295200000000   0.1648118900000000  0.0615292300000000  0.5959314800000000   0.8351881100000000  0.5615292300000000  0.9040685200000000   0.3393142700000000  0.5344165700000000  0.9214704800000000   0.7442114900000000  0.6047240700000001  0.9984079500000000   0.6487615600000001  0.2196439800000000  0.0717911400000000   0.1103362600000000  0.2295268300000000  0.1424739000000000   0.1449714800000000  0.6603786700000001  0.1413976300000000   0.6054803799999999  0.6085490900000000  0.1601849900000000   0.3945196200000000  0.1085490900000000  0.3398150100000000   0.8550285200000000  0.1603786700000000  0.3586023700000000   0.8896637400000000  0.7295268300000000  0.3575261000000000   0.3512384400000000  0.7196439800000001  0.4282088600000000   0.7442114900000000  0.8952759299999999  0.4984079500000000   0.2557885100000000  0.1047240700000000  0.5015920500000000   0.6487615600000001  0.2803560200000000  0.5717911400000000   0.1103362600000000  0.2704731700000000  0.6424738999999999   0.1449714800000000  0.8396213299999999  0.6413976299999999   0.6054803799999999  0.8914509100000000  0.6601849900000001   0.3945196200000000  0.3914509100000000  0.8398150100000000   0.8550285200000000  0.3396213300000000  0.8586023700000001   0.8896637400000000  0.7704731700000000  0.8575261000000001   0.3512384400000000  0.7803560200000000  0.9282088600000000   0.2557885100000000  0.3952759300000000  0.0015920500000000vasp-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     2     4     2 0.000 0.000 0.000