# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/120e12cf-bc83-4b35-b5fb-f986516ff24f/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 KBS2 / R-3c (167) / materials id 15012](https://mdr.nims.go.jp/datasets/7ed077cc-0e79-4c77-b37e-fd6a49e2ae72)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     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>  72</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  36</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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 S K   1.0    15.5852569499999998    0.0000000000000000    0.0000000000000000    -7.7926284700000004   13.4972284400000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4513614700000002 B S K  18  36  18Direct   0.5515763000000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.5515763000000000  0.9166666700000000   0.1150903700000000  0.1150903700000000  0.2500000000000000   0.1150903700000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.7817570300000000  0.4166666700000000   0.5515763000000000  0.2182429700000000  0.0833333300000000   0.2182429700000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.8849096300000000  0.2500000000000000   0.7817570300000000  0.4484237000000000  0.5833333300000000   0.7817570300000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.1150903700000000  0.7500000000000000   0.2182429700000000  0.5515763000000000  0.4166666700000000   0.8849096300000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.2182429700000000  0.5833333300000000   0.4484237000000000  0.7817570300000000  0.9166666700000000   0.4484237000000000  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.4484237000000000  0.0833333300000000   0.8849096300000000  0.8849096300000000  0.7500000000000000   0.1194784500000000  0.1194784500000000  0.7500000000000000   0.3333333300000000  0.5471882200000000  0.4166666700000000   0.5471882200000000  0.3333333300000000  0.0833333300000000   0.5471882200000000  0.2138548900000000  0.5833333300000000   0.3333333300000000  0.7861451100000000  0.9166666700000000   0.1194784500000000  0.0000000000000000  0.2500000000000000   0.4378830400000000  0.1045497000000000  0.0833333300000000   0.3333333300000000  0.8954503000000000  0.4166666700000000   0.2287836300000000  0.0000000000000000  0.7500000000000000   0.2287836300000000  0.2287836300000000  0.2500000000000000   0.3333333300000000  0.4378830400000000  0.9166666700000000   0.4378830400000000  0.3333333300000000  0.5833333300000000   0.7861451100000000  0.4528117800000000  0.0833333300000000   0.0000000000000000  0.8805215500000000  0.7500000000000000   0.2138548900000000  0.6666666700000000  0.4166666700000000   0.2138548900000000  0.5471882200000000  0.9166666700000000   0.0000000000000000  0.1194784500000000  0.2500000000000000   0.7861451100000000  0.3333333300000000  0.5833333300000000   0.1045497000000000  0.4378830400000000  0.4166666700000000   0.0000000000000000  0.2287836300000000  0.7500000000000000   0.8954503000000000  0.3333333300000000  0.0833333300000000   0.8954503000000000  0.5621169600000000  0.5833333300000000   0.0000000000000000  0.7712163700000000  0.2500000000000000   0.1045497000000000  0.6666666700000000  0.9166666700000000   0.4528117800000000  0.7861451100000000  0.4166666700000000   0.6666666700000000  0.2138548900000000  0.0833333300000000   0.8805215500000000  0.0000000000000000  0.7500000000000000   0.8805215500000000  0.8805215500000000  0.2500000000000000   0.6666666700000000  0.4528117800000000  0.5833333300000000   0.4528117800000000  0.6666666700000000  0.9166666700000000   0.7712163700000000  0.7712163700000000  0.7500000000000000   0.6666666700000000  0.5621169600000000  0.0833333300000000   0.5621169600000000  0.6666666700000000  0.4166666700000000   0.5621169600000000  0.8954503000000000  0.9166666700000000   0.6666666700000000  0.1045497000000000  0.5833333300000000   0.7712163700000000  0.0000000000000000  0.2500000000000000   0.2147163600000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.2147163600000000  0.9166666700000000   0.4519503100000000  0.4519503100000000  0.2500000000000000   0.4519503100000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.1186169800000000  0.4166666700000000   0.2147163600000000  0.8813830200000000  0.0833333300000000   0.8813830200000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.5480496900000000  0.2500000000000000   0.1186169800000000  0.7852836400000001  0.5833333300000000   0.1186169800000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.4519503100000000  0.7500000000000000   0.8813830200000000  0.2147163600000000  0.4166666700000000   0.5480496900000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.8813830200000000  0.5833333300000000   0.7852836400000001  0.1186169800000000  0.9166666700000000   0.7852836400000001  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.7852836400000001  0.0833333300000000   0.5480496900000000  0.5480496900000000  0.7500000000000000vasp-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     1     1     2 0.000 0.000 0.000