# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8924fccf-7c52-44d0-927c-68ea92e582d6/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 Sm3Si2S8Br / C2/c (15) / materials id 555527](https://mdr.nims.go.jp/datasets/980a8d08-ba7a-4b5e-ab4f-800c3da95e87)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 Sm Si S Br   1.0    15.3802582099999992    0.0000000000000000    0.0709301200000000     0.0000000000000000    7.5579192400000004    0.0000000000000000    -1.5201634900000001    0.0000000000000000   10.6009035199999992 Sm Si S Br  12   8  32   4Direct   0.1979001100000000  0.1228195900000000  0.1835928300000000   0.5000000000000000  0.1151267000000000  0.2500000000000000   0.5000000000000000  0.8848733000000000  0.7500000000000000   0.3020998900000000  0.3771804100000000  0.8164071700000000   0.1979001100000000  0.8771804100000000  0.6835928300000000   0.3020998900000000  0.6228195900000000  0.3164071700000000   0.6979001100000000  0.6228195900000000  0.1835928300000000   0.0000000000000000  0.6151267000000000  0.2500000000000000   0.0000000000000000  0.3848733000000000  0.7500000000000000   0.8020998900000000  0.8771804100000000  0.8164071700000000   0.6979001100000000  0.3771804100000000  0.6835928300000000   0.8020998900000000  0.1228195900000000  0.3164071700000000   0.3404926800000000  0.9654125200000000  0.9719300300000000   0.1595073200000000  0.4654125200000000  0.5280699700000000   0.3404926800000000  0.0345874800000000  0.4719300300000000   0.1595073200000000  0.5345874800000000  0.0280699700000000   0.8404926800000000  0.4654125200000000  0.9719300300000000   0.6595073200000000  0.9654125200000000  0.5280699700000000   0.8404926800000000  0.5345874800000000  0.4719300300000000   0.6595073200000000  0.0345874800000000  0.0280699700000000   0.0642211700000000  0.3380550600000000  0.0448043600000000   0.1466635000000000  0.5966904900000001  0.8337938300000001   0.2865676000000000  0.4279153100000000  0.0856364500000000   0.2865676000000000  0.5720846900000001  0.5856364500000000   0.3548004300000000  0.2537905900000000  0.3541884500000000   0.2134324000000000  0.9279153099999999  0.4143635500000000   0.1466635000000000  0.4033095100000000  0.3337938300000000   0.3548004300000000  0.7462094100000001  0.8541884500000000   0.3533365000000000  0.0966904900000000  0.6662061699999999   0.4357788300000000  0.8380550600000000  0.4551956400000000   0.3533365000000000  0.9033095100000000  0.1662061700000000   0.2134324000000000  0.0720846900000000  0.9143635500000000   0.1451995700000000  0.7537905900000000  0.1458115500000000   0.4357788300000000  0.1619449400000000  0.9551956400000000   0.0642211700000000  0.6619449399999999  0.5448043600000000   0.1451995700000000  0.2462094100000000  0.6458115500000000   0.5642211699999999  0.8380550600000000  0.0448043600000000   0.6466635000000001  0.0966904900000000  0.8337938300000001   0.7865676000000000  0.9279153099999999  0.0856364500000000   0.7865676000000000  0.0720846900000000  0.5856364500000000   0.8548004300000001  0.7537905900000000  0.3541884500000000   0.7134324000000001  0.4279153100000000  0.4143635500000000   0.6466635000000001  0.9033095100000000  0.3337938300000000   0.8548004300000001  0.2462094100000000  0.8541884500000000   0.8533364999999999  0.5966904900000001  0.6662061699999999   0.9357788300000001  0.3380550600000000  0.4551956400000000   0.8533364999999999  0.4033095100000000  0.1662061700000000   0.7134324000000001  0.5720846900000001  0.9143635500000000   0.6451995699999999  0.2537905900000000  0.1458115500000000   0.9357788300000001  0.6619449399999999  0.9551956400000000   0.5642211699999999  0.1619449400000000  0.5448043600000000   0.6451995699999999  0.7462094100000001  0.6458115500000000   0.5000000000000000  0.5071894600000000  0.2500000000000000   0.5000000000000000  0.4928105400000000  0.7500000000000000   0.0000000000000000  0.0071894600000000  0.2500000000000000   0.0000000000000000  0.9928105400000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     3     2 0.000 0.000 0.000