# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b6c4ff7b-21c1-4496-ad1b-22ec39c5c6c6/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 Na8Si6SnO18 / R-3m (166) / materials id 560597](https://mdr.nims.go.jp/datasets/27b4f549-833b-471e-8924-11abb393de68)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  18</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   3</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  54</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Na Si Sn O   1.0    10.2359396500000006    0.0000000000000000    0.0000000000000000    -5.1179698199999999    8.8645837600000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.2689929899999992 Na Si Sn O  24  18   3  54Direct   0.6666666700000000  0.8333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.9104030200000000   0.3333333300000000  0.6666666700000000  0.4229303200000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.1666666700000000  0.3333333300000000  0.8333333300000000   0.8333333300000000  0.1666666700000000  0.1666666700000000   0.3333333300000000  0.1666666700000000  0.1666666700000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.3333333300000000  0.1666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.2437363500000000   0.0000000000000000  0.0000000000000000  0.7562636500000000   0.1666666700000000  0.3333333300000000  0.3333333300000000   0.8333333300000000  0.6666666700000000  0.1666666700000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.1666666700000000  0.8333333300000000  0.3333333300000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.5770696799999999   0.6666666700000000  0.3333333300000000  0.0895969800000000   0.8333333300000000  0.6666666700000000  0.6666666700000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.1666666700000000  0.8333333300000000  0.8333333300000000   0.6666666700000000  0.8333333300000000  0.8333333300000000   0.8333333300000000  0.1666666700000000  0.6666666700000000   0.4856089000000000  0.5143911000000000  0.2361130800000000   0.0287821900000000  0.5143911000000000  0.2361130800000000   0.6378844699999999  0.8189422399999999  0.0972202600000000   0.1810577600000000  0.8189422399999999  0.0972202600000000   0.1810577600000000  0.3621155300000000  0.0972202600000000   0.4856089000000000  0.9712178100000000  0.2361130800000000   0.1522755700000000  0.8477244300000000  0.5694464100000001   0.6954488599999999  0.8477244300000000  0.5694464100000001   0.3045511400000000  0.1522755700000000  0.4305535900000000   0.8477244300000000  0.1522755700000000  0.4305535900000000   0.8477244300000000  0.6954488599999999  0.4305535900000000   0.1522755700000000  0.3045511400000000  0.5694464100000001   0.8189422399999999  0.1810577600000000  0.9027797399999999   0.3621155300000000  0.1810577600000000  0.9027797399999999   0.9712178100000000  0.4856089000000000  0.7638869200000000   0.5143911000000000  0.4856089000000000  0.7638869200000000   0.5143911000000000  0.0287821900000000  0.7638869200000000   0.8189422399999999  0.6378844699999999  0.9027797399999999   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.5775729199999999  0.1551458400000000  0.2338028200000000   0.3333333300000000  0.4085535400000000  0.1666666700000000   0.4457412500000000  0.8914825100000000  0.3431850500000000   0.3333333300000000  0.9247797900000000  0.1666666700000000   0.2209254200000000  0.7790745800000000  0.9901482800000000   0.0752202100000000  0.4085535400000000  0.1666666700000000   0.5914464600000000  0.6666666700000000  0.1666666700000000   0.8448541600000000  0.4224270800000000  0.2338028200000000   0.0890937500000000  0.1781874900000000  0.0995305200000000   0.8218125100000000  0.9109062500000000  0.0995305200000000   0.5581491800000000  0.7790745800000000  0.9901482800000000   0.0890937500000000  0.9109062500000000  0.0995305200000000   0.5914464600000000  0.9247797900000000  0.1666666700000000   0.2209254200000000  0.4418508200000000  0.9901482800000000   0.1085174900000000  0.5542587500000000  0.3431850500000000   0.5775729199999999  0.4224270800000000  0.2338028200000000   0.0752202100000000  0.6666666700000000  0.1666666700000000   0.4457412500000000  0.5542587500000000  0.3431850500000000   0.2442395800000000  0.4884791800000000  0.5671361500000001   0.0000000000000000  0.7418868800000000  0.5000000000000000   0.1124079200000000  0.2248158400000000  0.6765183800000000   0.0000000000000000  0.2581131200000000  0.5000000000000000   0.8875920800000000  0.1124079200000000  0.3234816200000000   0.7418868800000000  0.7418868800000000  0.5000000000000000   0.2581131200000000  0.0000000000000000  0.5000000000000000   0.5115208200000000  0.7557604200000000  0.5671361500000001   0.7557604200000000  0.5115208200000000  0.4328638500000000   0.4884791800000000  0.2442395800000000  0.4328638500000000   0.2248158400000000  0.1124079200000000  0.3234816200000000   0.7557604200000000  0.2442395800000000  0.4328638500000000   0.2581131200000000  0.2581131200000000  0.5000000000000000   0.8875920800000000  0.7751841600000000  0.3234816200000000   0.7751841600000000  0.8875920800000000  0.6765183800000000   0.2442395800000000  0.7557604200000000  0.5671361500000001   0.7418868800000000  0.0000000000000000  0.5000000000000000   0.1124079200000000  0.8875920800000000  0.6765183800000000   0.9109062500000000  0.8218125100000000  0.9004694800000000   0.6666666700000000  0.0752202100000000  0.8333333300000000   0.7790745800000000  0.5581491800000000  0.0098517200000000   0.6666666700000000  0.5914464600000000  0.8333333300000000   0.5542587500000000  0.4457412500000000  0.6568149500000000   0.4085535400000000  0.0752202100000000  0.8333333300000000   0.9247797900000000  0.3333333300000000  0.8333333300000000   0.1781874900000000  0.0890937500000000  0.9004694800000000   0.4224270800000000  0.8448541600000000  0.7661971800000000   0.1551458400000000  0.5775729199999999  0.7661971800000000   0.8914825100000000  0.4457412500000000  0.6568149500000000   0.4224270800000000  0.5775729199999999  0.7661971800000000   0.9247797900000000  0.5914464600000000  0.8333333300000000   0.5542587500000000  0.1085174900000000  0.6568149500000000   0.4418508200000000  0.2209254200000000  0.0098517200000000   0.9109062500000000  0.0890937500000000  0.9004694800000000   0.4085535400000000  0.3333333300000000  0.8333333300000000   0.7790745800000000  0.2209254200000000  0.0098517200000000vasp-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     1 0.000 0.000 0.000