# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1c9bab90-4dfb-40f3-a5ae-8115aab5294b/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 Na2SbSO4F3 / Cmce (64) / materials id 557006](https://mdr.nims.go.jp/datasets/c6038159-c4c0-4917-8cd7-4021e3e0d710)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>   8</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>   8</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Sb S O F   1.0    15.0063096500000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.1519767999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.0753708700000004 Na Sb S O F  16   8   8  32  24Direct   0.2500000000000000  0.2165363300000000  0.7500000000000000   0.3828713300000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.2834636700000000  0.2500000000000000   0.1171286700000000  0.5000000000000000  0.5000000000000000   0.3828713300000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.7834636699999999  0.2500000000000000   0.2500000000000000  0.7165363300000001  0.7500000000000000   0.1171286700000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.7165363300000001  0.7500000000000000   0.8828713300000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.7834636699999999  0.2500000000000000   0.6171286700000000  0.0000000000000000  0.5000000000000000   0.8828713300000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.2834636700000000  0.2500000000000000   0.7500000000000000  0.2165363300000000  0.7500000000000000   0.6171286700000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.1070693000000000  0.6671613800000000   0.0000000000000000  0.3929307000000000  0.1671613800000000   0.0000000000000000  0.8929307000000000  0.3328386200000000   0.0000000000000000  0.6070693000000000  0.8328386200000000   0.5000000000000000  0.6070693000000000  0.6671613800000000   0.5000000000000000  0.8929307000000000  0.1671613800000000   0.5000000000000000  0.3929307000000000  0.3328386200000000   0.5000000000000000  0.1070693000000000  0.8328386200000000   0.1812680200000000  0.5000000000000000  0.0000000000000000   0.1812680200000000  0.0000000000000000  0.5000000000000000   0.3187319800000000  0.0000000000000000  0.0000000000000000   0.3187319800000000  0.5000000000000000  0.5000000000000000   0.6812680200000000  0.0000000000000000  0.0000000000000000   0.6812680200000000  0.5000000000000000  0.5000000000000000   0.8187319800000000  0.5000000000000000  0.0000000000000000   0.8187319800000000  0.0000000000000000  0.5000000000000000   0.2379683900000000  0.0386007800000000  0.3937320300000000   0.2620316100000000  0.5386007800000000  0.3937320300000000   0.1221965800000000  0.8359023800000001  0.4738768800000000   0.3778034200000000  0.1640976200000000  0.9738768799999999   0.2379683900000000  0.4613992200000000  0.8937320300000000   0.2379683900000000  0.9613992200000000  0.6062679700000000   0.2620316100000000  0.9613992200000000  0.8937320300000000   0.2379683900000000  0.5386007800000000  0.1062679700000000   0.1221965800000000  0.6640976199999999  0.9738768799999999   0.3778034200000000  0.6640976199999999  0.5261231200000001   0.3778034200000000  0.3359023800000000  0.4738768800000000   0.2620316100000000  0.0386007800000000  0.1062679700000000   0.1221965800000000  0.3359023800000000  0.0261231200000000   0.3778034200000000  0.8359023800000001  0.0261231200000000   0.2620316100000000  0.4613992200000000  0.6062679700000000   0.1221965800000000  0.1640976200000000  0.5261231200000001   0.7379683900000000  0.5386007800000000  0.3937320300000000   0.7620316100000000  0.0386007800000000  0.3937320300000000   0.6221965800000000  0.3359023800000000  0.4738768800000000   0.8778034200000000  0.6640976199999999  0.9738768799999999   0.7379683900000000  0.9613992200000000  0.8937320300000000   0.7379683900000000  0.4613992200000000  0.6062679700000000   0.7620316100000000  0.4613992200000000  0.8937320300000000   0.7379683900000000  0.0386007800000000  0.1062679700000000   0.6221965800000000  0.1640976200000000  0.9738768799999999   0.8778034200000000  0.1640976200000000  0.5261231200000001   0.8778034200000000  0.8359023800000001  0.4738768800000000   0.7620316100000000  0.5386007800000000  0.1062679700000000   0.6221965800000000  0.8359023800000001  0.0261231200000000   0.8778034200000000  0.3359023800000000  0.0261231200000000   0.7620316100000000  0.9613992200000000  0.6062679700000000   0.6221965800000000  0.6640976199999999  0.5261231200000001   0.4066908300000000  0.3116525600000000  0.2152146200000000   0.0000000000000000  0.3787238500000000  0.6225727500000000   0.4066908300000000  0.6883474400000000  0.7847853800000000   0.0000000000000000  0.8787238500000000  0.8774272500000000   0.0933091700000000  0.3116525600000000  0.2847853800000000   0.0000000000000000  0.6212761500000000  0.3774272500000000   0.0933091700000000  0.8116525600000000  0.2152146200000000   0.4066908300000000  0.1883474400000000  0.7152146200000000   0.4066908300000000  0.8116525600000000  0.2847853800000000   0.0000000000000000  0.1212761500000000  0.1225727500000000   0.0933091700000000  0.1883474400000000  0.7847853800000000   0.0933091700000000  0.6883474400000000  0.7152146200000000   0.9066908300000001  0.8116525600000000  0.2152146200000000   0.5000000000000000  0.8787238500000000  0.6225727500000000   0.9066908300000001  0.1883474400000000  0.7847853800000000   0.5000000000000000  0.3787238500000000  0.8774272500000000   0.5933091699999999  0.8116525600000000  0.2847853800000000   0.5000000000000000  0.1212761500000000  0.3774272500000000   0.5933091699999999  0.3116525600000000  0.2152146200000000   0.9066908300000001  0.6883474400000000  0.7152146200000000   0.9066908300000001  0.3116525600000000  0.2847853800000000   0.5000000000000000  0.6212761500000000  0.1225727500000000   0.5933091699999999  0.6883474400000000  0.7847853800000000   0.5933091699999999  0.1883474400000000  0.7152146200000000vasp-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     1     3     2 0.000 0.000 0.000