# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/015063ce-d7bb-41d6-9994-445e2c491d7e/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 Mg2BN2Cl / Pbca (61) / materials id 581639](https://mdr.nims.go.jp/datasets/8a91c923-6ac3-41fe-98ec-6894acd2290a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  32</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  16</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 = 525.107700     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 Mg B N Cl   1.0     6.5810126100000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.7929891599999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.5610190700000004 Mg B N Cl  16   8  16   8Direct   0.6995637299999999  0.4516277700000000  0.0570129400000000   0.9422054200000000  0.7495237500000000  0.8076579500000001   0.9422054200000000  0.7504762500000000  0.3076579500000000   0.4422054200000000  0.7495237500000000  0.6923420499999999   0.4422054200000000  0.7504762500000000  0.1923420500000000   0.1995637300000000  0.4516277700000000  0.4429870600000000   0.3004362700000000  0.9516277700000000  0.4429870600000000   0.5577945799999999  0.2504762500000000  0.3076579500000000   0.5577945799999999  0.2495237500000000  0.8076579500000001   0.3004362700000000  0.5483722300000000  0.9429870600000000   0.6995637299999999  0.0483722300000000  0.5570129400000000   0.8004362700000001  0.5483722300000000  0.5570129400000000   0.0577945800000000  0.2495237500000000  0.6923420499999999   0.0577945800000000  0.2504762500000000  0.1923420500000000   0.1995637300000000  0.0483722300000000  0.9429870600000000   0.8004362700000001  0.9516277700000000  0.0570129400000000   0.6428636599999999  0.5389919200000000  0.8011715100000000   0.6428636599999999  0.9610080800000000  0.3011715100000000   0.8571363400000001  0.4610080800000000  0.3011715100000000   0.3571363400000000  0.4610080800000000  0.1988284900000000   0.3571363400000000  0.0389919200000000  0.6988284900000000   0.1428636600000000  0.9610080800000000  0.1988284900000000   0.8571363400000001  0.0389919200000000  0.8011715100000000   0.1428636600000000  0.5389919200000000  0.6988284900000000   0.0692332400000000  0.4425970500000000  0.6220551200000000   0.9307667600000000  0.9425970500000000  0.8779448800000000   0.2937298500000000  0.1409310000000000  0.7741323099999999   0.7062701499999999  0.8590690000000000  0.2258676900000000   0.7062701499999999  0.6409309999999999  0.7258676900000001   0.5692332400000000  0.4425970500000000  0.8779448800000000   0.2937298500000000  0.3590690000000000  0.2741323100000000   0.9307667600000000  0.5574029500000000  0.3779448800000000   0.2062701500000000  0.6409309999999999  0.7741323099999999   0.4307667600000000  0.5574029500000000  0.1220551200000000   0.2062701500000000  0.8590690000000000  0.2741323100000000   0.7937298500000000  0.3590690000000000  0.2258676900000000   0.4307667600000000  0.9425970500000000  0.6220551200000000   0.7937298500000000  0.1409310000000000  0.7258676900000001   0.5692332400000000  0.0574029500000000  0.3779448800000000   0.0692332400000000  0.0574029500000000  0.1220551200000000   0.4385990700000000  0.6578705600000000  0.4583092300000000   0.0614009300000000  0.1578705600000000  0.4583092300000000   0.5614009300000000  0.1578705600000000  0.0416907700000000   0.4385990700000000  0.8421294400000000  0.9583092300000000   0.5614009300000000  0.3421294400000000  0.5416907700000000   0.0614009300000000  0.3421294400000000  0.9583092300000000   0.9385990700000000  0.8421294400000000  0.5416907700000000   0.9385990700000000  0.6578705600000000  0.0416907700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     2     2 0.000 0.000 0.000