# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dd12aa2e-d634-459c-80e4-85d2fb59d633/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 Na7SnS3(O4F)3 / P6_3mc (186) / materials id 554294](https://mdr.nims.go.jp/datasets/dc4b3ff3-3bb3-4af0-b6a0-139bb8291d6d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  12</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</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 Sn S O F   1.0    10.7722209800000002    0.0000000000000000    0.0000000000000000    -5.3861105100000000    9.3290170299999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.6476042299999998 Na Sn S O F  14   2   6  24   6Direct   0.8265926700000000  0.6531853500000000  0.5109169900000000   0.4691350600000000  0.9382701200000000  0.7272943100000000   0.5308649400000001  0.4691350600000000  0.2272943100000000   0.8265926700000000  0.1734073300000000  0.5109169900000000   0.1734073300000000  0.3468146500000000  0.0109169900000000   0.0617298800000000  0.5308649400000001  0.7272943100000000   0.5308649400000001  0.0617298800000000  0.2272943100000000   0.9382701200000000  0.4691350600000000  0.2272943100000000   0.3468146500000000  0.1734073300000000  0.5109169900000000   0.0000000000000000  0.0000000000000000  0.3039055200000000   0.1734073300000000  0.8265926700000000  0.0109169900000000   0.6531853500000000  0.8265926700000000  0.0109169900000000   0.4691350600000000  0.5308649400000001  0.7272943100000000   0.0000000000000000  0.0000000000000000  0.8039055200000000   0.6666666700000000  0.3333333300000000  0.7514795400000001   0.3333333300000000  0.6666666700000000  0.2514795400000000   0.8307224000000000  0.1692776000000000  0.9991094800000000   0.6614447800000001  0.8307224000000000  0.4991094800000000   0.1692776000000000  0.3385552200000000  0.4991094800000000   0.8307224000000000  0.6614447800000001  0.9991094800000000   0.3385552200000000  0.1692776000000000  0.9991094800000000   0.1692776000000000  0.8307224000000000  0.4991094800000000   0.9074933000000001  0.8149865800000000  0.0609657700000000   0.0925067000000000  0.1850134200000000  0.5609657699999999   0.2962503600000000  0.3672074300000000  0.3757600300000000   0.0709570800000000  0.3672074300000000  0.3757600300000000   0.0925067000000000  0.9074933000000001  0.5609657699999999   0.9290429200000000  0.6327925700000000  0.8757600300000000   0.4341577300000000  0.2170788500000000  0.1776635200000000   0.3672074300000000  0.2962503600000000  0.8757600300000000   0.2170788500000000  0.4341577300000000  0.6776635200000001   0.6327925700000000  0.9290429200000000  0.3757600300000000   0.7829211500000000  0.5658422700000000  0.1776635200000000   0.1850134200000000  0.0925067000000000  0.0609657700000000   0.7037496400000001  0.0709570800000000  0.8757600300000000   0.2170788500000000  0.7829211500000000  0.6776635200000001   0.6327925700000000  0.7037496400000001  0.3757600300000000   0.9290429200000000  0.2962503600000000  0.8757600300000000   0.5658422700000000  0.7829211500000000  0.6776635200000001   0.3672074300000000  0.0709570800000000  0.8757600300000000   0.9074933000000001  0.0925067000000000  0.0609657700000000   0.7037496400000001  0.6327925700000000  0.8757600300000000   0.2962503600000000  0.9290429200000000  0.3757600300000000   0.8149865800000000  0.9074933000000001  0.5609657699999999   0.7829211500000000  0.2170788500000000  0.1776635200000000   0.0709570800000000  0.7037496400000001  0.3757600300000000   0.4204554600000000  0.8409108800000000  0.0498348500000000   0.4204554600000000  0.5795445400000000  0.0498348500000000   0.5795445400000000  0.1590891200000000  0.5498348500000000   0.1590891200000000  0.5795445400000000  0.0498348500000000   0.5795445400000000  0.4204554600000000  0.5498348500000000   0.8409108800000000  0.4204554600000000  0.5498348500000000vasp-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     3 0.000 0.000 0.000