# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2618f000-c7f6-44fd-bd24-67f941a03fbb/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 NaBS2 / R-3c (167) / materials id 15011](https://mdr.nims.go.jp/datasets/ded23833-f350-4e8e-a52e-286f4e26dcff)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  36</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  72</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 Na S   1.0    15.0320414000000007    0.0000000000000000    0.0000000000000000    -7.5160207000000003   13.0181297199999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3266812899999998 B Na S  18  18  36Direct   0.7849353700000000  0.4516020300000000  0.5833333300000000   0.7849353700000000  0.3333333300000000  0.0833333300000000   0.2150646300000000  0.5483979700000000  0.4166666700000000   0.0000000000000000  0.8817313000000000  0.2500000000000000   0.2150646300000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.1182687000000000  0.7500000000000000   0.4516020300000000  0.7849353700000000  0.9166666700000000   0.4516020300000000  0.6666666700000000  0.4166666700000000   0.8817313000000000  0.8817313000000000  0.7500000000000000   0.6666666700000000  0.2150646300000000  0.5833333300000000   0.8817313000000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.4516020300000000  0.0833333300000000   0.1182687000000000  0.1182687000000000  0.2500000000000000   0.1182687000000000  0.0000000000000000  0.7500000000000000   0.5483979700000000  0.2150646300000000  0.0833333300000000   0.3333333300000000  0.5483979700000000  0.9166666700000000   0.5483979700000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.7849353700000000  0.4166666700000000   0.8708195200000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.5374861900000000  0.2500000000000000   0.8708195200000000  0.2041528600000000  0.4166666700000000   0.1291804800000000  0.3333333300000000  0.0833333300000000   0.1291804800000000  0.7958471400000000  0.5833333300000000   0.0000000000000000  0.4625138100000000  0.7500000000000000   0.5374861900000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.8708195200000000  0.5833333300000000   0.5374861900000000  0.5374861900000000  0.7500000000000000   0.7958471400000000  0.6666666700000000  0.4166666700000000   0.7958471400000000  0.1291804800000000  0.9166666700000000   0.6666666700000000  0.7958471400000000  0.0833333300000000   0.2041528600000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.2041528600000000  0.9166666700000000   0.2041528600000000  0.8708195200000000  0.0833333300000000   0.4625138100000000  0.0000000000000000  0.7500000000000000   0.4625138100000000  0.4625138100000000  0.2500000000000000   0.3333333300000000  0.1291804800000000  0.4166666700000000   0.2094389200000000  0.5427722500000001  0.9166666700000000   0.9027429700000000  0.3333333300000000  0.0833333300000000   0.0972570300000000  0.4305903600000000  0.4166666700000000   0.0000000000000000  0.7639236899999999  0.2500000000000000   0.0972570300000000  0.6666666700000000  0.9166666700000000   0.9027429700000000  0.5694096399999999  0.5833333300000000   0.7905610800000000  0.3333333300000000  0.5833333300000000   0.0000000000000000  0.1238944100000000  0.2500000000000000   0.7905610800000000  0.4572277500000000  0.0833333300000000   0.2094389200000000  0.6666666700000000  0.4166666700000000   0.0000000000000000  0.8761055900000000  0.7500000000000000   0.0000000000000000  0.2360763100000000  0.7500000000000000   0.8761055900000000  0.8761055900000000  0.2500000000000000   0.5694096399999999  0.6666666700000000  0.4166666700000000   0.7639236899999999  0.7639236899999999  0.7500000000000000   0.6666666700000000  0.0972570300000000  0.5833333300000000   0.7639236899999999  0.0000000000000000  0.2500000000000000   0.5694096399999999  0.9027429700000000  0.9166666700000000   0.4572277500000000  0.6666666700000000  0.9166666700000000   0.6666666700000000  0.4572277500000000  0.5833333300000000   0.4572277500000000  0.7905610800000000  0.4166666700000000   0.8761055900000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.2094389200000000  0.0833333300000000   0.6666666700000000  0.5694096399999999  0.0833333300000000   0.5427722500000001  0.2094389200000000  0.5833333300000000   0.2360763100000000  0.0000000000000000  0.7500000000000000   0.4305903600000000  0.0972570300000000  0.0833333300000000   0.3333333300000000  0.4305903600000000  0.9166666700000000   0.4305903600000000  0.3333333300000000  0.5833333300000000   0.2360763100000000  0.2360763100000000  0.2500000000000000   0.1238944100000000  0.0000000000000000  0.2500000000000000   0.3333333300000000  0.7905610800000000  0.9166666700000000   0.1238944100000000  0.1238944100000000  0.7500000000000000   0.5427722500000001  0.3333333300000000  0.0833333300000000   0.3333333300000000  0.5427722500000001  0.4166666700000000   0.3333333300000000  0.9027429700000000  0.4166666700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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     2     3 0.000 0.000 0.000