# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/657fc6df-fd69-439d-9477-a302bc040688/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 Sm3Si6N11 / P4bm (100) / materials id 16995](https://mdr.nims.go.jp/datasets/0193806d-6923-443d-b42d-46a1e56061dd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  66</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  36</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  18</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 = 520.000000     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 N Si Sm   1.0     9.9931561999999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9931561999999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.8499190099999998 N Si Sm  22  12   6Direct   0.0000000000000000  0.5000000000000000  0.0767816900000000   0.5000000000000000  0.0000000000000000  0.0767816900000000   0.8471978900000000  0.3471978900000000  0.6956717800000001   0.6528021100000000  0.8471978900000000  0.6956717800000001   0.3471978900000000  0.1528021100000000  0.6956717800000001   0.1528021100000000  0.6528021100000000  0.6956717800000001   0.5778285500000000  0.7252799500000000  0.1765016800000000   0.4221714500000000  0.2747200500000000  0.1765016800000000   0.7252799500000000  0.4221714500000000  0.1765016800000000   0.2747200500000000  0.5778285500000000  0.1765016800000000   0.7747200500000000  0.9221714500000000  0.1765016800000000   0.0778285500000000  0.7747200500000000  0.1765016800000000   0.9221714500000000  0.2252799500000000  0.1765016800000000   0.2252799500000000  0.0778285500000000  0.1765016800000000   0.6808526400000000  0.5795534200000000  0.6507087899999999   0.3191473600000000  0.4204465800000000  0.6507087899999999   0.5795534200000000  0.3191473600000000  0.6507087899999999   0.4204465800000000  0.6808526400000000  0.6507087899999999   0.0795534200000000  0.1808526400000000  0.6507087899999999   0.8191473600000000  0.0795534200000000  0.6507087899999999   0.1808526400000000  0.9204465800000000  0.6507087899999999   0.9204465800000000  0.8191473600000000  0.6507087899999999   0.8816524700000000  0.3816524700000000  0.0435649900000000   0.6183475300000000  0.8816524700000000  0.0435649900000000   0.3816524700000000  0.1183475300000000  0.0435649900000000   0.1183475300000000  0.6183475300000000  0.0435649900000000   0.5795873800000000  0.7084231400000001  0.5321140000000000   0.4204126200000000  0.2915768600000000  0.5321140000000000   0.7084231400000001  0.4204126200000000  0.5321140000000000   0.2915768600000000  0.5795873800000000  0.5321140000000000   0.7915768599999999  0.9204126200000000  0.5321140000000000   0.0795873800000000  0.7915768599999999  0.5321140000000000   0.9204126200000000  0.2084231400000000  0.5321140000000000   0.2084231400000000  0.0795873800000000  0.5321140000000000   0.5000000000000000  0.5000000000000000  0.9811449000000000   0.0000000000000000  0.0000000000000000  0.9811449000000000   0.3176901600000000  0.8176901599999999  0.9974209800000000   0.1823098400000000  0.3176901600000000  0.9974209800000000   0.8176901599999999  0.6823098400000001  0.9974209800000000   0.6823098400000001  0.1823098400000000  0.9974209800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     4 0.000 0.000 0.000