# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0b3b16bf-63fb-4d81-a199-6549f85f04fe/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 Sr(SmSe2)2 / I-42d (122) / materials id 38152](https://mdr.nims.go.jp/datasets/60c9f2e0-2582-4deb-97ca-8d34bb7739b3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 298.158900     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.158900     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Se Sm Sr   1.0     8.8492344299999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8492344299999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.8280346600000001 Se Sm Sr  16   8   4Direct   0.1713476600000000  0.9228290900000000  0.6926024700000000   0.9228290900000000  0.6713476600000000  0.9426024700000000   0.0771709100000000  0.1713476600000000  0.3073975300000000   0.5771709100000000  0.8286523400000000  0.4426024700000000   0.9228290900000000  0.8286523400000000  0.3073975300000000   0.8286523400000000  0.0771709100000000  0.6926024700000000   0.3286523400000000  0.9228290900000000  0.0573975300000000   0.1713476600000000  0.5771709100000000  0.5573975300000000   0.6713476600000000  0.4228290900000000  0.1926024700000000   0.4228290900000000  0.1713476600000000  0.4426024700000000   0.5771709100000000  0.6713476600000000  0.8073975300000000   0.0771709100000000  0.3286523400000000  0.9426024700000000   0.4228290900000000  0.3286523400000000  0.8073975300000000   0.3286523400000000  0.5771709100000000  0.1926024700000000   0.8286523400000000  0.4228290900000000  0.5573975300000000   0.6713476600000000  0.0771709100000000  0.0573975300000000   0.7500000000000000  0.1266129700000000  0.3750000000000000   0.8733870300000000  0.7500000000000000  0.6250000000000000   0.2500000000000000  0.8733870300000000  0.3750000000000000   0.6266129700000000  0.7500000000000000  0.1250000000000000   0.2500000000000000  0.6266129700000000  0.8750000000000000   0.3733870300000000  0.2500000000000000  0.1250000000000000   0.7500000000000000  0.3733870300000000  0.8750000000000000   0.1266129700000000  0.2500000000000000  0.6250000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.158900     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