# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0e17532f-a9cb-4206-b6ef-f918c8dccd5f/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 Na6Sn2B4SO16 / Fd-3 (203) / materials id 780239](https://mdr.nims.go.jp/datasets/1e3db237-c7e9-4e46-9ae6-a535bf6c3013)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  32</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 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> 128</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 Sn B S O   1.0    14.0859927700000007    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.0859927700000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.0859927700000007 Na Sn B S O  48  16  32   8 128Direct   0.7140131900000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.9640131900000000   0.5000000000000000  0.7140131900000000  0.0000000000000000   0.5000000000000000  0.7859868100000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0359868100000000   0.4640131900000000  0.7500000000000000  0.7500000000000000   0.7859868100000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2140131900000000   0.7500000000000000  0.4640131900000000  0.7500000000000000   0.7500000000000000  0.5359868100000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2859868100000000   0.5359868100000000  0.7500000000000000  0.2500000000000000   0.7140131900000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.4640131900000000   0.5000000000000000  0.2140131900000000  0.5000000000000000   0.5000000000000000  0.2859868100000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.5359868100000000   0.4640131900000000  0.2500000000000000  0.2500000000000000   0.7859868100000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7140131900000000   0.7500000000000000  0.9640131900000000  0.2500000000000000   0.7500000000000000  0.0359868100000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7859868100000000   0.5359868100000000  0.2500000000000000  0.7500000000000000   0.2140131900000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.4640131900000000   0.0000000000000000  0.7140131900000000  0.5000000000000000   0.0000000000000000  0.7859868100000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.5359868100000000   0.9640131900000000  0.7500000000000000  0.2500000000000000   0.2859868100000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7140131900000000   0.2500000000000000  0.4640131900000000  0.2500000000000000   0.2500000000000000  0.5359868100000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7859868100000000   0.0359868100000000  0.7500000000000000  0.7500000000000000   0.2140131900000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.9640131900000000   0.0000000000000000  0.2140131900000000  0.0000000000000000   0.0000000000000000  0.2859868100000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0359868100000000   0.9640131900000000  0.2500000000000000  0.7500000000000000   0.2859868100000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2140131900000000   0.2500000000000000  0.9640131900000000  0.7500000000000000   0.2500000000000000  0.0359868100000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2859868100000000   0.0359868100000000  0.2500000000000000  0.2500000000000000   0.1250000000000000  0.3750000000000000  0.8750000000000000   0.8750000000000000  0.6250000000000000  0.8750000000000000   0.8750000000000000  0.3750000000000000  0.1250000000000000   0.1250000000000000  0.6250000000000000  0.1250000000000000   0.1250000000000000  0.8750000000000000  0.3750000000000000   0.8750000000000000  0.1250000000000000  0.3750000000000000   0.8750000000000000  0.8750000000000000  0.6250000000000000   0.1250000000000000  0.1250000000000000  0.6250000000000000   0.6250000000000000  0.3750000000000000  0.3750000000000000   0.3750000000000000  0.6250000000000000  0.3750000000000000   0.3750000000000000  0.3750000000000000  0.6250000000000000   0.6250000000000000  0.6250000000000000  0.6250000000000000   0.6250000000000000  0.8750000000000000  0.8750000000000000   0.3750000000000000  0.1250000000000000  0.8750000000000000   0.3750000000000000  0.8750000000000000  0.1250000000000000   0.6250000000000000  0.1250000000000000  0.1250000000000000   0.9094602899999999  0.5905397100000001  0.0905397100000000   0.9094602899999999  0.4094602900000000  0.9094602899999999   0.0905397100000000  0.4094602900000000  0.0905397100000000   0.5905397100000001  0.5905397100000001  0.4094602900000000   0.6594602899999999  0.6594602899999999  0.8405397100000001   0.3405397100000000  0.8405397100000001  0.3405397100000000   0.1594602900000000  0.8405397100000001  0.1594602900000000   0.3405397100000000  0.6594602899999999  0.1594602900000000   0.9094602899999999  0.0905397100000000  0.5905397100000001   0.9094602899999999  0.9094602899999999  0.4094602900000000   0.0905397100000000  0.9094602899999999  0.5905397100000001   0.5905397100000001  0.0905397100000000  0.9094602899999999   0.6594602899999999  0.1594602900000000  0.3405397100000000   0.3405397100000000  0.3405397100000000  0.8405397100000001   0.1594602900000000  0.3405397100000000  0.6594602899999999   0.3405397100000000  0.1594602900000000  0.6594602899999999   0.4094602900000000  0.5905397100000001  0.5905397100000001   0.4094602900000000  0.4094602900000000  0.4094602900000000   0.5905397100000001  0.4094602900000000  0.5905397100000001   0.0905397100000000  0.5905397100000001  0.9094602899999999   0.1594602900000000  0.6594602899999999  0.3405397100000000   0.8405397100000001  0.8405397100000001  0.8405397100000001   0.6594602899999999  0.8405397100000001  0.6594602899999999   0.8405397100000001  0.6594602899999999  0.6594602899999999   0.4094602900000000  0.0905397100000000  0.0905397100000000   0.4094602900000000  0.9094602899999999  0.9094602899999999   0.5905397100000001  0.9094602899999999  0.0905397100000000   0.0905397100000000  0.0905397100000000  0.4094602900000000   0.1594602900000000  0.1594602900000000  0.8405397100000001   0.8405397100000001  0.3405397100000000  0.3405397100000000   0.6594602899999999  0.3405397100000000  0.1594602900000000   0.8405397100000001  0.1594602900000000  0.1594602900000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2326712300000000  0.8538796900000000  0.0954960500000000   0.2673287700000000  0.6461203099999999  0.0954960500000000   0.8454960499999999  0.5173287700000000  0.1038796900000000   0.8961203100000000  0.6545039500000001  0.0173287700000000   0.4388185100000000  0.4388185100000000  0.0611814900000000   0.3961203100000000  0.8454960499999999  0.9826712300000000   0.8454960499999999  0.4826712300000000  0.8961203100000000   0.5611814900000001  0.5611814900000001  0.0611814900000000   0.4388185100000000  0.5611814900000001  0.9388185100000001   0.1545039500000000  0.4826712300000000  0.1038796900000000   0.6038796900000001  0.8454960499999999  0.0173287700000000   0.5611814900000001  0.4388185100000000  0.9388185100000001   0.6038796900000001  0.6545039500000001  0.4826712300000000   0.9826712300000000  0.3961203100000000  0.8454960499999999   0.5173287700000000  0.6038796900000001  0.3454960500000000   0.5954960499999999  0.7326712300000000  0.8538796900000000   0.6545039500000001  0.5173287700000000  0.3961203100000000   0.7326712300000000  0.6461203099999999  0.9045039500000001   0.2673287700000000  0.8538796900000000  0.4045039500000000   0.6461203099999999  0.5954960499999999  0.7673287700000000   0.6888185099999999  0.8111814900000001  0.3111814900000000   0.6461203099999999  0.4045039500000000  0.2326712300000000   0.0954960500000000  0.7673287700000000  0.1461203100000000   0.6888185099999999  0.6888185099999999  0.1888185100000000   0.8111814900000001  0.6888185099999999  0.3111814900000000   0.4045039500000000  0.7673287700000000  0.3538796900000000   0.8538796900000000  0.4045039500000000  0.2673287700000000   0.8111814900000001  0.8111814900000001  0.1888185100000000   0.3538796900000000  0.5954960499999999  0.2326712300000000   0.4045039500000000  0.7326712300000000  0.1461203100000000   0.9826712300000000  0.6038796900000001  0.1545039500000000   0.0173287700000000  0.3961203100000000  0.1545039500000000   0.2326712300000000  0.3538796900000000  0.5954960499999999   0.2673287700000000  0.1461203100000000  0.5954960499999999   0.8454960499999999  0.0173287700000000  0.6038796900000001   0.8961203100000000  0.1545039500000000  0.5173287700000000   0.4388185100000000  0.9388185100000001  0.5611814900000001   0.3961203100000000  0.3454960500000000  0.4826712300000000   0.8454960499999999  0.9826712300000000  0.3961203100000000   0.5611814900000001  0.0611814900000000  0.5611814900000001   0.4388185100000000  0.0611814900000000  0.4388185100000000   0.1545039500000000  0.9826712300000000  0.6038796900000001   0.6038796900000001  0.3454960500000000  0.5173287700000000   0.5611814900000001  0.9388185100000001  0.4388185100000000   0.6038796900000001  0.1545039500000000  0.9826712300000000   0.9826712300000000  0.8961203100000000  0.3454960500000000   0.5173287700000000  0.1038796900000000  0.8454960499999999   0.5954960499999999  0.2326712300000000  0.3538796900000000   0.6545039500000001  0.0173287700000000  0.8961203100000000   0.7326712300000000  0.1461203100000000  0.4045039500000000   0.2673287700000000  0.3538796900000000  0.9045039500000001   0.6461203099999999  0.0954960500000000  0.2673287700000000   0.6888185099999999  0.3111814900000000  0.8111814900000001   0.6461203099999999  0.9045039500000001  0.7326712300000000   0.0954960500000000  0.2673287700000000  0.6461203099999999   0.6888185099999999  0.1888185100000000  0.6888185099999999   0.8111814900000001  0.1888185100000000  0.8111814900000001   0.4045039500000000  0.2673287700000000  0.8538796900000000   0.8538796900000000  0.9045039500000001  0.7673287700000000   0.8111814900000001  0.3111814900000000  0.6888185099999999   0.3538796900000000  0.0954960500000000  0.7326712300000000   0.4045039500000000  0.2326712300000000  0.6461203099999999   0.9826712300000000  0.1038796900000000  0.6545039500000001   0.0173287700000000  0.8961203100000000  0.6545039500000001   0.7326712300000000  0.8538796900000000  0.5954960499999999   0.7673287700000000  0.6461203099999999  0.5954960499999999   0.3454960500000000  0.5173287700000000  0.6038796900000001   0.3961203100000000  0.6545039500000001  0.5173287700000000   0.9388185100000001  0.4388185100000000  0.5611814900000001   0.8961203100000000  0.8454960499999999  0.4826712300000000   0.3454960500000000  0.4826712300000000  0.3961203100000000   0.0611814900000000  0.5611814900000001  0.5611814900000001   0.9388185100000001  0.5611814900000001  0.4388185100000000   0.6545039500000001  0.4826712300000000  0.6038796900000001   0.1038796900000000  0.8454960499999999  0.5173287700000000   0.0611814900000000  0.4388185100000000  0.4388185100000000   0.1038796900000000  0.6545039500000001  0.9826712300000000   0.4826712300000000  0.3961203100000000  0.3454960500000000   0.0173287700000000  0.6038796900000001  0.8454960499999999   0.0954960500000000  0.7326712300000000  0.3538796900000000   0.1545039500000000  0.5173287700000000  0.8961203100000000   0.2326712300000000  0.6461203099999999  0.4045039500000000   0.7673287700000000  0.8538796900000000  0.9045039500000001   0.1461203100000000  0.5954960499999999  0.2673287700000000   0.1888185100000000  0.8111814900000001  0.8111814900000001   0.1461203100000000  0.4045039500000000  0.7326712300000000   0.5954960499999999  0.7673287700000000  0.6461203099999999   0.1888185100000000  0.6888185099999999  0.6888185099999999   0.3111814900000000  0.6888185099999999  0.8111814900000001   0.9045039500000001  0.7673287700000000  0.8538796900000000   0.3538796900000000  0.4045039500000000  0.7673287700000000   0.3111814900000000  0.8111814900000001  0.6888185099999999   0.8538796900000000  0.5954960499999999  0.7326712300000000   0.9045039500000001  0.7326712300000000  0.6461203099999999   0.4826712300000000  0.6038796900000001  0.6545039500000001   0.5173287700000000  0.3961203100000000  0.6545039500000001   0.7326712300000000  0.3538796900000000  0.0954960500000000   0.7673287700000000  0.1461203100000000  0.0954960500000000   0.3454960500000000  0.0173287700000000  0.1038796900000000   0.3961203100000000  0.1545039500000000  0.0173287700000000   0.9388185100000001  0.9388185100000001  0.0611814900000000   0.8961203100000000  0.3454960500000000  0.9826712300000000   0.3454960500000000  0.9826712300000000  0.8961203100000000   0.0611814900000000  0.0611814900000000  0.0611814900000000   0.9388185100000001  0.0611814900000000  0.9388185100000001   0.6545039500000001  0.9826712300000000  0.1038796900000000   0.1038796900000000  0.3454960500000000  0.0173287700000000   0.0611814900000000  0.9388185100000001  0.9388185100000001   0.1038796900000000  0.1545039500000000  0.4826712300000000   0.4826712300000000  0.8961203100000000  0.8454960499999999   0.0173287700000000  0.1038796900000000  0.3454960500000000   0.0954960500000000  0.2326712300000000  0.8538796900000000   0.1545039500000000  0.0173287700000000  0.3961203100000000   0.2326712300000000  0.1461203100000000  0.9045039500000001   0.7673287700000000  0.3538796900000000  0.4045039500000000   0.1461203100000000  0.0954960500000000  0.7673287700000000   0.1888185100000000  0.3111814900000000  0.3111814900000000   0.1461203100000000  0.9045039500000001  0.2326712300000000   0.5954960499999999  0.2673287700000000  0.1461203100000000   0.1888185100000000  0.1888185100000000  0.1888185100000000   0.3111814900000000  0.1888185100000000  0.3111814900000000   0.9045039500000001  0.2673287700000000  0.3538796900000000   0.3538796900000000  0.9045039500000001  0.2673287700000000   0.3111814900000000  0.3111814900000000  0.1888185100000000   0.8538796900000000  0.0954960500000000  0.2326712300000000   0.9045039500000001  0.2326712300000000  0.1461203100000000   0.4826712300000000  0.1038796900000000  0.1545039500000000   0.5173287700000000  0.8961203100000000  0.1545039500000000vasp-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     1     1 0.000 0.000 0.000