# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/452d841d-489c-4cc1-bbcf-ff138efeeb95/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 Sm3CuSnS7 / P6_3 (173) / materials id 558042](https://mdr.nims.go.jp/datasets/8c15a9ff-c20c-41b1-83c7-fe09b7da7d0e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>   4</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  28</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 = 479.242400     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 Sm Cu Sn S   1.0     9.9224059100000002   -0.0000001000000000    0.0000000000000000    -4.9612028600000002    8.5930556399999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9294800900000002 Sm Cu Sn S   6   2   2  14Direct   0.3570993500000000  0.1371987200000000  0.7574833599999999   0.8628012800000000  0.2199006300000000  0.7574833599999999   0.6429006500000001  0.8628012800000000  0.2574833600000000   0.2199006300000000  0.3570993500000000  0.2574833600000000   0.7800993700000000  0.6429006500000001  0.7574833599999999   0.1371987200000000  0.7800993700000000  0.2574833600000000   0.0000000000000000  0.0000000000000000  0.2053340700000000   0.0000000000000000  0.0000000000000000  0.7053340699999999   0.3333333300000000  0.6666666700000000  0.8301635600000000   0.6666666700000000  0.3333333300000000  0.3301635600000000   0.4296187600000000  0.9165032800000000  0.0062439600000000   0.2572058200000000  0.1015723700000000  0.2219862200000000   0.5131154700000000  0.4296187600000000  0.5062439599999999   0.1015723700000000  0.8443665499999999  0.7219862200000000   0.8984276300000000  0.1556334500000000  0.2219862200000000   0.4868845300000000  0.5703812400000000  0.0062439600000000   0.0834967200000000  0.5131154700000000  0.0062439600000000   0.9165032800000000  0.4868845300000000  0.5062439599999999   0.3333333300000000  0.6666666700000000  0.4336617000000000   0.7427941800000000  0.8984276300000000  0.7219862200000000   0.6666666700000000  0.3333333300000000  0.9336617000000000   0.8443665499999999  0.7427941800000000  0.2219862200000000   0.1556334500000000  0.2572058200000000  0.7219862200000000   0.5703812400000000  0.0834967200000000  0.5062439599999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     3 0.000 0.000 0.000