# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/baecd530-4cf6-4cfc-830a-c27055c9d3a6/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 Ba5Er8Zn4O21 / I4/m (87) / materials id 6416](https://mdr.nims.go.jp/datasets/14535427-3343-4ec0-b62a-f8dfe1f90b90)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  42</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  10</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>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </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 O Zn Ba Er   1.0    13.5951827099999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.5951827099999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6430765400000000 O Zn Ba Er  42   8  10  16Direct   0.1483868500000000  0.7423865300000000  0.7513362299999999   0.2423865300000000  0.3516131500000000  0.2513362300000000   0.7576134700000000  0.6483868500000001  0.2513362300000000   0.8516131500000000  0.2576134700000000  0.7513362299999999   0.8516131500000000  0.2576134700000000  0.2486637700000000   0.7576134700000000  0.6483868500000001  0.7486637700000001   0.2423865300000000  0.3516131500000000  0.7486637700000001   0.1483868500000000  0.7423865300000000  0.2486637700000000   0.3228883600000000  0.5485816100000001  0.7507202500000000   0.0485816100000000  0.1771116400000000  0.2507202500000000   0.9514183899999999  0.8228883600000000  0.2507202500000000   0.6771116400000000  0.4514183900000000  0.7507202500000000   0.6771116400000000  0.4514183900000000  0.2492797500000000   0.9514183899999999  0.8228883600000000  0.7492797500000000   0.0485816100000000  0.1771116400000000  0.7492797500000000   0.3228883600000000  0.5485816100000001  0.2492797500000000   0.1290960800000000  0.5391891000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.8709039199999999  0.4608109000000000  0.5000000000000000   0.9608109000000000  0.6290960800000001  0.0000000000000000   0.0391891000000000  0.3709039200000000  0.0000000000000000   0.6483868500000001  0.2423865300000000  0.2513362300000000   0.7423865300000000  0.8516131500000000  0.7513362299999999   0.2576134700000000  0.1483868500000000  0.7513362299999999   0.3516131500000000  0.7576134700000000  0.2513362300000000   0.3516131500000000  0.7576134700000000  0.7486637700000001   0.2576134700000000  0.1483868500000000  0.2486637700000000   0.7423865300000000  0.8516131500000000  0.2486637700000000   0.6483868500000001  0.2423865300000000  0.7486637700000001   0.8228883600000000  0.0485816100000000  0.2507202500000000   0.5485816100000001  0.6771116400000000  0.7507202500000000   0.4514183900000000  0.3228883600000000  0.7507202500000000   0.1771116400000000  0.9514183899999999  0.2507202500000000   0.1771116400000000  0.9514183899999999  0.7492797500000000   0.4514183900000000  0.3228883600000000  0.2492797500000000   0.5485816100000001  0.6771116400000000  0.2492797500000000   0.8228883600000000  0.0485816100000000  0.7492797500000000   0.6290960800000001  0.0391891000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3709039200000000  0.9608109000000000  0.0000000000000000   0.4608109000000000  0.1290960800000000  0.5000000000000000   0.5391891000000000  0.8709039199999999  0.5000000000000000   0.0404279000000000  0.7503121500000001  0.0000000000000000   0.2503121500000000  0.4595721000000000  0.5000000000000000   0.7496878499999999  0.5404279000000001  0.5000000000000000   0.9595721000000000  0.2496878500000000  0.0000000000000000   0.5404279000000001  0.2503121500000000  0.5000000000000000   0.7503121500000001  0.9595721000000000  0.0000000000000000   0.2496878500000000  0.0404279000000000  0.0000000000000000   0.4595721000000000  0.7496878499999999  0.5000000000000000   0.0363247900000000  0.3599359400000000  0.5000000000000000   0.8599359400000000  0.4636752100000000  0.0000000000000000   0.1400640600000000  0.5363247900000000  0.0000000000000000   0.9636752100000000  0.6400640600000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5363247900000000  0.8599359400000000  0.0000000000000000   0.3599359400000000  0.9636752100000000  0.5000000000000000   0.6400640600000000  0.0363247900000000  0.5000000000000000   0.4636752100000000  0.1400640600000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.9120070400000000  0.1424687000000000  0.5000000000000000   0.6424687000000000  0.5879929600000000  0.0000000000000000   0.3575313000000000  0.4120070400000000  0.0000000000000000   0.0879929600000000  0.8575313000000000  0.5000000000000000   0.7472766800000000  0.3319938100000000  0.5000000000000000   0.8319938099999999  0.7527233200000000  0.0000000000000000   0.1680061900000000  0.2472766800000000  0.0000000000000000   0.2527233200000000  0.6680061900000001  0.5000000000000000   0.4120070400000000  0.6424687000000000  0.0000000000000000   0.1424687000000000  0.0879929600000000  0.5000000000000000   0.8575313000000000  0.9120070400000000  0.5000000000000000   0.5879929600000000  0.3575313000000000  0.0000000000000000   0.2472766800000000  0.8319938099999999  0.0000000000000000   0.3319938100000000  0.2527233200000000  0.5000000000000000   0.6680061900000001  0.7472766800000000  0.5000000000000000   0.7527233200000000  0.1680061900000000  0.0000000000000000vasp-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     1     3 0.000 0.000 0.000