# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b9e74326-b9a7-4672-a058-87212994940b/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 Sr4Sn2Se9 / Pbam (55) / materials id 570983](https://mdr.nims.go.jp/datasets/38438cc7-75e9-4dcb-b415-1b007898049c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 313.407900     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 Sr Sn Se   1.0    11.9113592700000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.9416824199999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5695993900000005 Sr Sn Se  16   8  36Direct   0.1126082100000000  0.6722228100000001  0.7473604800000000   0.2544119900000000  0.9265625600000000  0.2476803900000000   0.6126082100000000  0.8277771899999999  0.7473604800000000   0.1126082100000000  0.6722228100000001  0.2526395200000000   0.8873917900000000  0.3277771900000000  0.2526395200000000   0.6126082100000000  0.8277771899999999  0.2526395200000000   0.7544119900000000  0.5734374400000000  0.2476803900000000   0.2544119900000000  0.9265625600000000  0.7523196100000000   0.3873917900000000  0.1722228100000000  0.7473604800000000   0.3873917900000000  0.1722228100000000  0.2526395200000000   0.2455880100000000  0.4265625600000000  0.2476803900000000   0.7544119900000000  0.5734374400000000  0.7523196100000000   0.2455880100000000  0.4265625600000000  0.7523196100000000   0.7455880100000001  0.0734374400000000  0.7523196100000000   0.7455880100000001  0.0734374400000000  0.2476803900000000   0.8873917900000000  0.3277771900000000  0.7473604800000000   0.9135828800000000  0.8253229800000000  0.5000000000000000   0.0864171200000000  0.1746770200000000  0.5000000000000000   0.5864171200000000  0.3253229800000000  0.5000000000000000   0.4135828800000000  0.6746770200000001  0.5000000000000000   0.9500322400000000  0.8925725300000000  0.0000000000000000   0.4500322400000000  0.6074274700000000  0.0000000000000000   0.5499677600000000  0.3925725300000000  0.0000000000000000   0.0499677600000000  0.1074274700000000  0.0000000000000000   0.7432739300000000  0.4333374600000000  0.5000000000000000   0.7567260700000000  0.9333374600000000  0.5000000000000000   0.1288336100000000  0.2467500700000000  0.7606670200000000   0.1288336100000000  0.2467500700000000  0.2393329800000000   0.1370524600000000  0.8120694900000001  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2289467900000000   0.5000000000000000  0.5000000000000000  0.2289467900000000   0.0000000000000000  0.0000000000000000  0.7710532100000000   0.4628518200000000  0.9285471800000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7710532100000000   0.2412556000000000  0.5716758100000000  0.0000000000000000   0.3629475400000000  0.3120694900000000  0.0000000000000000   0.5371481800000000  0.0714528200000000  0.0000000000000000   0.5412979700000000  0.0699439000000000  0.5000000000000000   0.2587444000000000  0.0716758100000000  0.0000000000000000   0.6282867700000000  0.6811311500000000  0.5000000000000000   0.8711663900000000  0.7532499300000000  0.2393329800000000   0.8629475400000000  0.1879305100000000  0.0000000000000000   0.1282867700000000  0.8188688500000000  0.5000000000000000   0.3711663900000000  0.7467500700000000  0.2393329800000000   0.6288336100000000  0.2532499300000000  0.7606670200000000   0.2567260700000000  0.5666625400000000  0.5000000000000000   0.7412556000000000  0.9283241900000000  0.0000000000000000   0.9587020300000000  0.5699438999999999  0.5000000000000000   0.2432739300000000  0.0666625400000000  0.5000000000000000   0.8717132300000000  0.1811311500000000  0.5000000000000000   0.8711663900000000  0.7532499300000000  0.7606670200000000   0.0412979700000000  0.4300561000000000  0.5000000000000000   0.4587020300000000  0.9300561000000001  0.5000000000000000   0.3711663900000000  0.7467500700000000  0.7606670200000000   0.7587444000000000  0.4283241900000000  0.0000000000000000   0.3717132300000000  0.3188688500000000  0.5000000000000000   0.0371481800000000  0.4285471800000000  0.0000000000000000   0.6370524600000000  0.6879305099999999  0.0000000000000000   0.9628518200000000  0.5714528200000000  0.0000000000000000   0.6288336100000000  0.2532499300000000  0.2393329800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 313.407900     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     1     2 0.000 0.000 0.000