# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9870ffff-2b4e-431c-a232-8cbd45b601d2/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 Ba2BN2Cl / I4_132 (214) / materials id 568923](https://mdr.nims.go.jp/datasets/eb36e931-c2d3-4e28-91ec-2966665c1c6c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>  48</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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 Ba B N Cl   1.0    14.6498676299999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.6498676299999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.6498676299999993 Ba B N Cl  48  24  48  24Direct   0.0000000000000000  0.2500000000000000  0.8419282900000000   0.2818941900000000  0.2181058100000000  0.7818941900000000   0.0000000000000000  0.2500000000000000  0.4080717100000000   0.7500000000000000  0.9080717100000000  0.5000000000000000   0.7818941900000000  0.2818941900000000  0.2181058100000000   0.5318941900000000  0.4681058100000000  0.9681058100000000   0.5000000000000000  0.2500000000000000  0.5919282900000000   0.5000000000000000  0.2500000000000000  0.1580717100000000   0.5919282900000000  0.5000000000000000  0.2500000000000000   0.2181058100000000  0.2181058100000000  0.2181058100000000   0.6580717100000000  0.0000000000000000  0.7500000000000000   0.9080717100000000  0.5000000000000000  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0.7664978300000000  0.5164978300000000   0.9835021700000000  0.6250000000000000  0.2664978300000000vasp-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     1 0.000 0.000 0.000