# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6910b718-7eb9-4873-bf37-d8901b9627d3/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 Sm3InS6 / Pnnm (58) / materials id 21604](https://mdr.nims.go.jp/datasets/49369d14-96bf-4969-b009-74c27c907e6e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     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>  12</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  36</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </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 In Sm   1.0    13.4795638499999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.4943007299999991    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.8793150600000001 S In Sm  24   4  12Direct   0.9768321599999999  0.1041601300000000  0.0000000000000000   0.0231678400000000  0.8958398700000000  0.0000000000000000   0.4768321600000000  0.3958398700000000  0.5000000000000000   0.5231678400000002  0.6041601300000000  0.5000000000000000   0.6916302500000000  0.4799189300000000  0.0000000000000000   0.3083697500000000  0.5200810700000000  0.0000000000000000   0.1916302500000000  0.0200810700000000  0.5000000000000000   0.8083697500000000  0.9799189300000000  0.5000000000000000   0.8870817100000000  0.3842613000000000  0.5000000000000000   0.1129182900000000  0.6157387000000001  0.5000000000000000   0.3870817100000000  0.1157387000000000  0.0000000000000000   0.6129182900000000  0.8842613000000000  0.0000000000000000   0.6111321700000000  0.2519879100000000  0.0000000000000000   0.3888678300000000  0.7480120900000000  0.0000000000000000   0.1111321700000000  0.2480120900000000  0.5000000000000000   0.8888678300000000  0.7519879100000000  0.5000000000000000   0.9057231700000000  0.5857620600000000  0.0000000000000000   0.0942768300000000  0.4142379400000000  0.0000000000000000   0.4057231700000000  0.9142379400000000  0.5000000000000000   0.5942768300000000  0.0857620600000000  0.5000000000000000   0.6819191200000000  0.7136747200000000  0.0000000000000000   0.3180808800000000  0.2863252800000000  0.0000000000000000   0.1819191200000000  0.7863252800000000  0.5000000000000000   0.8180808800000000  0.2136747200000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6880082900000000  0.3536495400000000  0.5000000000000000   0.3119917100000000  0.6463504600000001  0.5000000000000000   0.1880082900000000  0.1463504600000000  0.0000000000000000   0.8119917100000000  0.8536495400000000  0.0000000000000000   0.7483736400000001  0.1054330500000000  0.0000000000000000   0.2516263600000000  0.8945669500000000  0.0000000000000000   0.2483736400000000  0.3945669500000000  0.5000000000000000   0.7516263599999999  0.6054330500000000  0.5000000000000000   0.9582957800000000  0.2764252000000000  0.0000000000000000   0.0417042200000000  0.7235748000000000  0.0000000000000000   0.4582957800000000  0.2235748000000000  0.5000000000000000   0.5417042200000000  0.7764252000000000  0.5000000000000000vasp-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     1     5 0.000 0.000 0.000