# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/69243b88-b96c-446a-9251-50b075970213/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 NaSmSiO4 / I4/m (87) / materials id 17357](https://mdr.nims.go.jp/datasets/2fa04456-8116-425d-985b-8442f556977d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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>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 O Na Si Sm   1.0    11.7822423700000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.7822423700000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3350115100000002 O Na Si Sm  32   8   8   8Direct   0.1933548700000000  0.2309562600000000  0.5000000000000000   0.7309562600000000  0.3066451300000000  0.0000000000000000   0.2690437400000000  0.6933548700000001  0.0000000000000000   0.8066451299999999  0.7690437400000000  0.5000000000000000   0.1210944200000000  0.3963670700000000  0.0000000000000000   0.8963670700000000  0.3789055800000000  0.5000000000000000   0.1036329300000000  0.6210944199999999  0.5000000000000000   0.8789055800000000  0.6036329300000001  0.0000000000000000   0.3065704200000000  0.4605075700000000  0.7418782400000000   0.9605075700000000  0.1934295800000000  0.2418782400000000   0.0394924300000000  0.8065704200000000  0.2418782400000000   0.6934295800000000  0.5394924300000000  0.7418782400000000   0.3065704200000000  0.4605075700000000  0.2581217600000000   0.9605075700000000  0.1934295800000000  0.7581217600000000   0.0394924300000000  0.8065704200000000  0.7581217600000000   0.6934295800000000  0.5394924300000000  0.2581217600000000   0.6933548700000001  0.7309562600000000  0.0000000000000000   0.2309562600000000  0.8066451299999999  0.5000000000000000   0.7690437400000000  0.1933548700000000  0.5000000000000000   0.3066451300000000  0.2690437400000000  0.0000000000000000   0.6210944199999999  0.8963670700000000  0.5000000000000000   0.3963670700000000  0.8789055800000000  0.0000000000000000   0.6036329300000001  0.1210944200000000  0.0000000000000000   0.3789055800000000  0.1036329300000000  0.5000000000000000   0.8065704200000000  0.9605075700000000  0.2418782400000000   0.4605075700000000  0.6934295800000000  0.7418782400000000   0.5394924300000000  0.3065704200000000  0.7418782400000000   0.1934295800000000  0.0394924300000000  0.2418782400000000   0.8065704200000000  0.9605075700000000  0.7581217600000000   0.4605075700000000  0.6934295800000000  0.2581217600000000   0.5394924300000000  0.3065704200000000  0.2581217600000000   0.1934295800000000  0.0394924300000000  0.7581217600000000   0.8927539700000000  0.5862650899999999  0.5000000000000000   0.9137349100000000  0.3927539700000000  0.0000000000000000   0.0862650900000000  0.6072460300000000  0.0000000000000000   0.1072460300000000  0.4137349100000000  0.5000000000000000   0.3927539700000000  0.0862650900000000  0.0000000000000000   0.4137349100000000  0.8927539700000000  0.5000000000000000   0.5862650899999999  0.1072460300000000  0.5000000000000000   0.6072460300000000  0.9137349100000000  0.0000000000000000   0.9024777200000000  0.2380954000000000  0.5000000000000000   0.0975222800000000  0.7619046000000000  0.5000000000000000   0.7380954000000000  0.5975222800000000  0.0000000000000000   0.2619046000000000  0.4024777200000000  0.0000000000000000   0.4024777200000000  0.7380954000000000  0.0000000000000000   0.5975222800000000  0.2619046000000000  0.0000000000000000   0.2380954000000000  0.0975222800000000  0.5000000000000000   0.7619046000000000  0.9024777200000000  0.5000000000000000   0.8778510000000000  0.8089137200000001  0.0000000000000000   0.6910862799999999  0.3778510000000000  0.5000000000000000   0.1221490000000000  0.1910862800000000  0.0000000000000000   0.3089137200000000  0.6221490000000001  0.5000000000000000   0.3778510000000000  0.3089137200000000  0.5000000000000000   0.1910862800000000  0.8778510000000000  0.0000000000000000   0.6221490000000001  0.6910862799999999  0.5000000000000000   0.8089137200000001  0.1221490000000000  0.0000000000000000vasp-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