# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bad0fe7e-2713-44fd-8182-5a5a25f0858f/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 Zn4B6SeO12 / I-43m (217) / materials id 14921](https://mdr.nims.go.jp/datasets/db5904c6-e158-45fe-8e1c-0edba88352b6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  24</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>   2</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 B O Zn Se   1.0     7.6819599099999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.6819599099999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.6819599099999998 B O Zn Se  12  24   8   2Direct   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5722045700000000  0.1437302900000000  0.1437302900000000   0.9277954300000000  0.3562697100000000  0.6437302899999999   0.9277954300000000  0.6437302899999999  0.3562697100000000   0.3562697100000000  0.3562697100000000  0.0722045700000000   0.1437302900000000  0.8562697100000000  0.4277954300000000   0.1437302900000000  0.4277954300000000  0.8562697100000000   0.3562697100000000  0.0722045700000000  0.3562697100000000   0.1437302900000000  0.5722045700000000  0.1437302900000000   0.1437302900000000  0.1437302900000000  0.5722045700000000   0.8562697100000000  0.1437302900000000  0.4277954300000000   0.8562697100000000  0.4277954300000000  0.1437302900000000   0.0722045700000000  0.3562697100000000  0.3562697100000000   0.0722045700000000  0.6437302899999999  0.6437302899999999   0.4277954300000000  0.8562697100000000  0.1437302900000000   0.4277954300000000  0.1437302900000000  0.8562697100000000   0.8562697100000000  0.8562697100000000  0.5722045700000000   0.6437302899999999  0.3562697100000000  0.9277954300000000   0.6437302899999999  0.9277954300000000  0.3562697100000000   0.8562697100000000  0.5722045700000000  0.8562697100000000   0.6437302899999999  0.0722045700000000  0.6437302899999999   0.6437302899999999  0.6437302899999999  0.0722045700000000   0.3562697100000000  0.6437302899999999  0.9277954300000000   0.3562697100000000  0.9277954300000000  0.6437302899999999   0.5722045700000000  0.8562697100000000  0.8562697100000000   0.8231307700000000  0.1768692300000000  0.1768692300000000   0.1768692300000000  0.8231307700000000  0.1768692300000000   0.6768692300000000  0.6768692300000000  0.3231307700000000   0.3231307700000000  0.3231307700000000  0.3231307700000000   0.3231307700000000  0.6768692300000000  0.6768692300000000   0.6768692300000000  0.3231307700000000  0.6768692300000000   0.1768692300000000  0.1768692300000000  0.8231307700000000   0.8231307700000000  0.8231307700000000  0.8231307700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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     3 0.000 0.000 0.000