# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1243cce5-ff8a-447d-b88f-97ba540868fb/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 RbBS2 / R-3c (167) / materials id 15013](https://mdr.nims.go.jp/datasets/9395dbe1-f660-40ed-9a66-b2be397fd9ef)

## 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>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 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 S Rb   1.0    15.8885906699999992    0.0000000000000000    0.0000000000000000    -7.9442953400000000   13.7599231500000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9346629100000001 B S Rb  18  36  18Direct   0.5536242400000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.5536242400000000  0.9166666700000000   0.1130424300000000  0.1130424300000000  0.2500000000000000   0.1130424300000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.7797090900000000  0.4166666700000000   0.5536242400000000  0.2202909100000000  0.0833333300000000   0.2202909100000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.8869575700000000  0.2500000000000000   0.7797090900000000  0.4463757600000000  0.5833333300000000   0.7797090900000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.1130424300000000  0.7500000000000000   0.2202909100000000  0.5536242400000000  0.4166666700000000   0.8869575700000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.2202909100000000  0.5833333300000000   0.4463757600000000  0.7797090900000000  0.9166666700000000   0.4463757600000000  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.4463757600000000  0.0833333300000000   0.8869575700000000  0.8869575700000000  0.7500000000000000   0.1172093900000000  0.1172093900000000  0.7500000000000000   0.3333333300000000  0.5494572799999999  0.4166666700000000   0.5494572799999999  0.3333333300000000  0.0833333300000000   0.5494572799999999  0.2161239400000000  0.5833333300000000   0.3333333300000000  0.7838760600000000  0.9166666700000000   0.1172093900000000  0.0000000000000000  0.2500000000000000   0.4420438100000000  0.1087104800000000  0.0833333300000000   0.3333333300000000  0.8912895199999999  0.4166666700000000   0.2246228600000000  0.0000000000000000  0.7500000000000000   0.2246228600000000  0.2246228600000000  0.2500000000000000   0.3333333300000000  0.4420438100000000  0.9166666700000000   0.4420438100000000  0.3333333300000000  0.5833333300000000   0.7838760600000000  0.4505427200000000  0.0833333300000000   0.0000000000000000  0.8827906100000000  0.7500000000000000   0.2161239400000000  0.6666666700000000  0.4166666700000000   0.2161239400000000  0.5494572799999999  0.9166666700000000   0.0000000000000000  0.1172093900000000  0.2500000000000000   0.7838760600000000  0.3333333300000000  0.5833333300000000   0.1087104800000000  0.4420438100000000  0.4166666700000000   0.0000000000000000  0.2246228600000000  0.7500000000000000   0.8912895199999999  0.3333333300000000  0.0833333300000000   0.8912895199999999  0.5579561900000001  0.5833333300000000   0.0000000000000000  0.7753771400000000  0.2500000000000000   0.1087104800000000  0.6666666700000000  0.9166666700000000   0.4505427200000000  0.7838760600000000  0.4166666700000000   0.6666666700000000  0.2161239400000000  0.0833333300000000   0.8827906100000000  0.0000000000000000  0.7500000000000000   0.8827906100000000  0.8827906100000000  0.2500000000000000   0.6666666700000000  0.4505427200000000  0.5833333300000000   0.4505427200000000  0.6666666700000000  0.9166666700000000   0.7753771400000000  0.7753771400000000  0.7500000000000000   0.6666666700000000  0.5579561900000001  0.0833333300000000   0.5579561900000001  0.6666666700000000  0.4166666700000000   0.5579561900000001  0.8912895199999999  0.9166666700000000   0.6666666700000000  0.1087104800000000  0.5833333300000000   0.7753771400000000  0.0000000000000000  0.2500000000000000   0.2181480800000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.2181480800000000  0.9166666700000000   0.4485185900000000  0.4485185900000000  0.2500000000000000   0.4485185900000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.1151852600000000  0.4166666700000000   0.2181480800000000  0.8848147400000000  0.0833333300000000   0.8848147400000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.5514814100000001  0.2500000000000000   0.1151852600000000  0.7818519200000000  0.5833333300000000   0.1151852600000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.4485185900000000  0.7500000000000000   0.8848147400000000  0.2181480800000000  0.4166666700000000   0.5514814100000001  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.8848147400000000  0.5833333300000000   0.7818519200000000  0.1151852600000000  0.9166666700000000   0.7818519200000000  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.7818519200000000  0.0833333300000000   0.5514814100000001  0.5514814100000001  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