# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/70bc2ca3-2e36-4897-970a-01f62ce5c44e/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 Sn3BrF5 / P2_1/c (14) / materials id 23452](https://mdr.nims.go.jp/datasets/1fbe816b-02f9-487e-a564-726bbaf73baf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  60</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  36</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </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 F Br Sn   1.0     4.1265237499999996    0.0000000000000000    0.0140292500000000     0.0000000000000000   12.5473651000000004    0.0000000000000000    -4.1042969500000002    0.0000000000000000   12.5807094700000004 F Br Sn  20   4  12Direct   0.8545374999999999  0.6587326499999999  0.3416982300000000   0.1454625000000000  0.1587326500000000  0.1583017700000000   0.1454625000000000  0.3412673500000000  0.6583017700000000   0.8545374999999999  0.8412673500000000  0.8416982300000000   0.3767814700000000  0.9862213500000000  0.3792658500000000   0.6232185299999999  0.4862213500000000  0.1207341500000000   0.6232185299999999  0.0137786500000000  0.6207341500000000   0.3767814700000000  0.5137786500000000  0.8792658500000000   0.0567120000000000  0.6189887100000000  0.0157851200000000   0.9432880000000000  0.1189887100000000  0.4842148800000000   0.9432880000000000  0.3810112900000000  0.9842148800000000   0.0567120000000000  0.8810112900000000  0.5157851200000000   0.4106717100000000  0.7755245300000000  0.4033401200000000   0.5893282900000000  0.2755245300000000  0.0966598800000000   0.5893282900000000  0.2244754700000000  0.5966598800000000   0.4106717100000000  0.7244754700000000  0.9033401200000000   0.2471356800000000  0.9028531800000000  0.7258406900000001   0.7528643200000000  0.4028531800000000  0.7741593099999999   0.7528643200000000  0.0971468200000000  0.2741593100000000   0.2471356800000000  0.5971468200000001  0.2258406900000000   0.1258420200000000  0.8796005600000000  0.1202964600000000   0.8741579800000000  0.3796005600000000  0.3797035400000000   0.8741579800000000  0.1203994400000000  0.8797035400000000   0.1258420200000000  0.6203994400000000  0.6202964600000000   0.9380937700000000  0.8749922000000000  0.3446698400000000   0.0619062300000000  0.3749922000000000  0.1553301600000000   0.0619062300000000  0.1250078000000000  0.6553301600000000   0.9380937700000000  0.6250078000000000  0.8446698400000000   0.5658638400000000  0.6574097999999999  0.1284683800000000   0.4341361600000000  0.1574098000000000  0.3715316200000000   0.4341361600000000  0.3425902000000000  0.8715316200000001   0.5658638400000000  0.8425902000000001  0.6284683799999999   0.4277240700000000  0.5997771800000000  0.4013094200000000   0.5722759300000000  0.0997771800000000  0.0986905800000000   0.5722759300000000  0.4002228200000000  0.5986905800000000   0.4277240700000000  0.9002228200000000  0.9013094200000000vasp-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     5     2     2 0.000 0.000 0.000