# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/be16f745-e604-4a7a-9544-7c66d8c78996/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 Sn5Sb2S9 / Pbca (61) / materials id 29267](https://mdr.nims.go.jp/datasets/6cbe8eed-1b43-49c9-b117-8ceefc7a47ad)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  40</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 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 S Sn Sb   1.0    11.1908756000000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.2431990899999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.3060989299999992 S Sn Sb  36  20   8Direct   0.0670900900000000  0.5582109700000000  0.2892235100000000   0.4329099100000000  0.4417890300000000  0.7892235100000000   0.9329099100000000  0.0582109700000000  0.2107764900000000   0.5670900900000000  0.9417890300000000  0.7107764900000000   0.9329099100000000  0.4417890300000000  0.7107764900000000   0.5670900900000000  0.5582109700000000  0.2107764900000000   0.0670900900000000  0.9417890300000000  0.7892235100000000   0.4329099100000000  0.0582109700000000  0.2892235100000000   0.4431961000000000  0.7886006999999999  0.4445529600000000   0.0568039000000000  0.2113993000000000  0.9445529600000000   0.5568039000000000  0.2886007000000000  0.0554470400000000   0.9431961000000000  0.7113993000000001  0.5554470400000000   0.5568039000000000  0.2113993000000000  0.5554470400000000   0.9431961000000000  0.7886006999999999  0.0554470400000000   0.4431961000000000  0.7113993000000001  0.9445529600000000   0.1756464500000000  0.8334069700000000  0.3255737300000000   0.0568039000000000  0.2886007000000000  0.4445529600000000   0.2846348200000000  0.0566826100000000  0.5573323400000000   0.7846348200000000  0.4433173900000000  0.4426676600000000   0.7153651800000000  0.5566826100000000  0.9426676600000000   0.7846348200000000  0.0566826100000000  0.9426676600000000   0.7153651800000000  0.9433173900000000  0.4426676600000000   0.2153651800000000  0.5566826100000000  0.5573323400000000   0.2846348200000000  0.4433173900000000  0.0573323400000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3243535500000000  0.3334069700000000  0.3255737300000000   0.1756464500000000  0.6665930300000000  0.8255737300000000   0.6756464500000000  0.8334069700000000  0.1744262700000000   0.8243535500000000  0.1665930300000000  0.6744262700000000   0.6756464500000000  0.6665930300000000  0.6744262700000000   0.8243535500000000  0.3334069700000000  0.1744262700000000   0.3243535500000000  0.1665930300000000  0.8255737300000000   0.2153651800000000  0.9433173900000000  0.0573323400000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.4339777000000000  0.8399804300000000  0.1937393700000000   0.0660223000000000  0.1600195700000000  0.6937393700000001   0.5660223000000000  0.3399804300000000  0.3062606300000000   0.9339777000000000  0.6600195700000000  0.8062606300000000   0.5660223000000000  0.1600195700000000  0.8062606300000000   0.9339777000000000  0.8399804300000000  0.3062606300000000   0.4339777000000000  0.6600195700000000  0.6937393700000001   0.0660223000000000  0.3399804300000000  0.1937393700000000   0.1537798900000000  0.6915390400000000  0.0670192200000000   0.3462201100000000  0.3084609600000000  0.5670192199999999   0.8462201100000000  0.1915390400000000  0.4329807800000000   0.6537798900000000  0.8084609600000000  0.9329807800000000   0.8462201100000000  0.3084609600000000  0.9329807800000000   0.6537798900000000  0.6915390400000000  0.4329807800000000   0.1537798900000000  0.8084609600000000  0.5670192199999999   0.3462201100000000  0.1915390400000000  0.0670192200000000   0.3021796600000000  0.5546779100000000  0.3548089800000000   0.1978203400000000  0.4453220900000000  0.8548089800000001   0.6978203400000000  0.0546779100000000  0.1451910200000000   0.8021796600000000  0.9453220900000000  0.6451910199999999   0.6978203400000000  0.4453220900000000  0.6451910199999999   0.8021796600000000  0.5546779100000000  0.1451910200000000   0.3021796600000000  0.9453220900000000  0.8548089800000001   0.1978203400000000  0.0546779100000000  0.3548089800000000vasp-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     2     2     2 0.000 0.000 0.000