# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c51b03bf-2501-4982-be81-9f61d2287a04/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 Sm3InSe6 / Pnnm (58) / materials id 21562](https://mdr.nims.go.jp/datasets/278aee06-64d1-4faa-8e9b-5fc5bacc13c3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 = 310.974300     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 Se In Sm   1.0    14.0199983499999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   17.3396681400000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.0349624200000003 Se In Sm  24   4  12Direct   0.9756844000000000  0.6043806000000000  0.5000000000000000   0.0243156000000000  0.3956194000000000  0.5000000000000000   0.4756844000000000  0.8956194000000000  0.0000000000000000   0.5243156000000000  0.1043806000000000  0.0000000000000000   0.0941145400000000  0.9120943500000001  0.5000000000000000   0.9058854600000000  0.0879056500000000  0.5000000000000000   0.5941145400000001  0.5879056499999999  0.0000000000000000   0.4058854600000000  0.4120943500000000  0.0000000000000000   0.3069022000000000  0.0200271700000000  0.5000000000000000   0.6930978000000000  0.9799728300000000  0.5000000000000000   0.8069022000000000  0.4799728300000000  0.0000000000000000   0.1930978000000000  0.5200271700000000  0.0000000000000000   0.3176318200000000  0.7857119299999999  0.5000000000000000   0.6823681800000000  0.2142880700000000  0.5000000000000000   0.8176318200000000  0.7142880700000001  0.0000000000000000   0.1823681800000000  0.2857119300000000  0.0000000000000000   0.1125658300000000  0.7490068800000000  0.0000000000000000   0.8874341700000000  0.2509931200000000  0.0000000000000000   0.6125658300000000  0.7509931200000000  0.5000000000000000   0.3874341700000000  0.2490068800000000  0.5000000000000000   0.1124347600000000  0.1168051800000000  0.0000000000000000   0.8875652400000000  0.8831948200000000  0.0000000000000000   0.6124347600000000  0.3831948200000000  0.5000000000000000   0.3875652400000000  0.6168051800000001  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7489118000000000  0.6048211299999999  0.5000000000000000   0.2510882000000000  0.3951788700000000  0.5000000000000000   0.2489118000000000  0.8951788700000000  0.0000000000000000   0.7510882000000000  0.1048211300000000  0.0000000000000000   0.9583868100000000  0.7751957300000000  0.5000000000000000   0.0416131900000000  0.2248042700000000  0.5000000000000000   0.4583868100000000  0.7248042699999999  0.0000000000000000   0.5416131900000001  0.2751957300000000  0.0000000000000000   0.1870308200000000  0.6457079700000000  0.5000000000000000   0.8129691800000001  0.3542920300000000  0.5000000000000000   0.6870308199999999  0.8542920300000000  0.0000000000000000   0.3129691800000000  0.1457079700000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 310.974300     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