# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8128adbc-5b29-4785-868f-1f97049ee2dd/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 TiSn6F16 / C2/c (15) / materials id 505113](https://mdr.nims.go.jp/datasets/4081edfa-d9f1-400a-b7c0-bd990478c4bc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>   4</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  64</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 Sn Ti F   1.0    17.9084087600000004    0.0000000000000000    0.0910670700000000     0.0000000000000000    7.5006385499999997    0.0000000000000000    -0.1297846500000000    0.0000000000000000   11.0416161899999992 Sn Ti F  24   4  64Direct   0.2044579000000000  0.0920184000000000  0.1764515300000000   0.2955421000000000  0.5920183999999999  0.3235484700000000   0.2955421000000000  0.4079816000000000  0.8235484700000000   0.2044579000000000  0.9079816000000001  0.6764515300000000   0.1502005300000000  0.3776593400000000  0.5389889000000000   0.3497994700000000  0.8776593400000000  0.9610111000000000   0.3497994700000000  0.1223406600000000  0.4610111000000000   0.1502005300000000  0.6223406600000000  0.0389889000000000   0.0707920800000000  0.8149124000000000  0.3954796300000000   0.4292079200000000  0.3149124000000000  0.1045203700000000   0.4292079200000000  0.6850876000000000  0.6045203699999999   0.0707920800000000  0.1850876000000000  0.8954796300000000   0.7044579000000000  0.5920183999999999  0.1764515300000000   0.7955421000000000  0.0920184000000000  0.3235484700000000   0.7955421000000000  0.9079816000000001  0.8235484700000000   0.7044579000000000  0.4079816000000000  0.6764515300000000   0.6502005300000000  0.8776593400000000  0.5389889000000000   0.8497994700000000  0.3776593400000000  0.9610111000000000   0.8497994700000000  0.6223406600000000  0.4610111000000000   0.6502005300000000  0.1223406600000000  0.0389889000000000   0.5707920799999999  0.3149124000000000  0.3954796300000000   0.9292079200000000  0.8149124000000000  0.1045203700000000   0.9292079200000000  0.1850876000000000  0.6045203699999999   0.5707920799999999  0.6850876000000000  0.8954796300000000   0.0000000000000000  0.3345518800000000  0.2500000000000000   0.0000000000000000  0.6654481200000000  0.7500000000000000   0.5000000000000000  0.8345518800000000  0.2500000000000000   0.5000000000000000  0.1654481200000000  0.7500000000000000   0.1477328800000000  0.8521480200000000  0.2468116200000000   0.3522671200000000  0.3521480200000000  0.2531883800000000   0.3522671200000000  0.6478519800000000  0.7531883800000000   0.1477328800000000  0.1478519800000000  0.7468116200000000   0.2409054400000000  0.3566022600000000  0.4079097400000000   0.2590945600000000  0.8566022600000001  0.0920902600000000   0.2590945600000000  0.1433977400000000  0.5920902600000000   0.2409054400000000  0.6433977399999999  0.9079097400000000   0.1638880600000000  0.6523398700000000  0.4556270100000000   0.3361119400000000  0.1523398700000000  0.0443729900000000   0.3361119400000000  0.8476601300000000  0.5443729899999998   0.1638880600000000  0.3476601300000000  0.9556270100000001   0.2223802600000000  0.4992687700000000  0.6633346500000000   0.2776197400000000  0.9992687700000000  0.8366653500000000   0.2776197400000000  0.0007312300000000  0.3366653500000000   0.2223802600000000  0.5007312300000000  0.1633346500000000   0.3718616300000000  0.5070044700000000  0.4855677100000000   0.1281383700000000  0.0070044700000000  0.0144322900000000   0.1281383700000000  0.9929955300000000  0.5144322900000000   0.3718616300000000  0.4929955300000000  0.9855677100000000   0.0689700000000000  0.5138554200000001  0.2922609600000000   0.4310300000000000  0.0138554200000000  0.2077390400000000   0.4310300000000000  0.9861445800000000  0.7077390400000000   0.0689700000000000  0.4861445800000000  0.7922609600000000   0.4306826300000000  0.3397440200000000  0.7042364100000000   0.0693173700000000  0.8397440200000000  0.7957635900000000   0.0693173700000000  0.1602559800000000  0.2957635900000000   0.4306826300000000  0.6602559800000001  0.2042364100000000   0.0389892400000000  0.6574189300000000  0.5918035500000001   0.4610107600000000  0.1574189300000000  0.9081964500000000   0.4610107600000000  0.8425810700000000  0.4081964500000000   0.0389892400000000  0.3425810700000000  0.0918035500000000   0.6477328800000000  0.3521480200000000  0.2468116200000000   0.8522671200000000  0.8521480200000000  0.2531883800000000   0.8522671200000000  0.1478519800000000  0.7531883800000000   0.6477328800000000  0.6478519800000000  0.7468116200000000   0.7409054400000000  0.8566022600000001  0.4079097400000000   0.7590945600000000  0.3566022600000000  0.0920902600000000   0.7590945600000000  0.6433977399999999  0.5920902600000000   0.7409054400000000  0.1433977400000000  0.9079097400000000   0.6638880600000000  0.1523398700000000  0.4556270100000000   0.8361119400000000  0.6523398700000000  0.0443729900000000   0.8361119400000000  0.3476601300000000  0.5443729899999998   0.6638880600000000  0.8476601300000000  0.9556270100000001   0.7223802600000000  0.9992687700000000  0.6633346500000000   0.7776197400000000  0.4992687700000000  0.8366653500000000   0.7776197400000000  0.5007312300000000  0.3366653500000000   0.7223802600000000  0.0007312300000000  0.1633346500000000   0.8718616299999999  0.0070044700000000  0.4855677100000000   0.6281383700000001  0.5070044700000000  0.0144322900000000   0.6281383700000001  0.4929955300000000  0.5144322900000000   0.8718616299999999  0.9929955300000000  0.9855677100000000   0.5689700000000000  0.0138554200000000  0.2922609600000000   0.9310300000000000  0.5138554200000001  0.2077390400000000   0.9310300000000000  0.4861445800000000  0.7077390400000000   0.5689700000000000  0.9861445800000000  0.7922609600000000   0.9306826300000000  0.8397440200000000  0.7042364100000000   0.5693173700000000  0.3397440200000000  0.7957635900000000   0.5693173700000000  0.6602559800000001  0.2957635900000000   0.9306826300000000  0.1602559800000000  0.2042364100000000   0.5389892400000000  0.1574189300000000  0.5918035500000001   0.9610107600000000  0.6574189300000000  0.9081964500000000   0.9610107600000000  0.3425810700000000  0.4081964500000000   0.5389892400000000  0.8425810700000000  0.0918035500000000vasp-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