# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/52de0753-0375-4681-bde0-8c38c8332fe8/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 SbI(ClF3)2 / Cmce (64) / materials id 560789](https://mdr.nims.go.jp/datasets/c2c60c91-783e-40f0-9d97-0e7d3228a411)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  48</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 Sb I Cl F   1.0    10.5872297300000007    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.0665247600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.0382751500000005 Sb I Cl F   8   8  16  48Direct   0.5000000000000000  0.7932298200000000  0.9409181800000000   0.5000000000000000  0.7067701800000000  0.4409181800000000   0.5000000000000000  0.2932298200000000  0.5590818200000001   0.5000000000000000  0.2067701800000000  0.0590818200000000   0.0000000000000000  0.2932298200000000  0.9409181800000000   0.0000000000000000  0.2067701800000000  0.4409181800000000   0.0000000000000000  0.7932298200000000  0.5590818200000001   0.0000000000000000  0.7067701800000000  0.0590818200000000   0.2500000000000000  0.0918106200000000  0.7500000000000000   0.7500000000000000  0.9081893800000000  0.2500000000000000   0.7500000000000000  0.0918106200000000  0.7500000000000000   0.2500000000000000  0.9081893800000000  0.2500000000000000   0.7500000000000000  0.5918106200000000  0.7500000000000000   0.2500000000000000  0.4081893800000000  0.2500000000000000   0.2500000000000000  0.5918106200000000  0.7500000000000000   0.7500000000000000  0.4081893800000000  0.2500000000000000   0.1617743000000000  0.9665965800000000  0.8607703900000000   0.6617743000000000  0.9665965800000000  0.6392296100000000   0.8382257000000000  0.0334034200000000  0.1392296100000000   0.1617743000000000  0.0334034200000000  0.1392296100000000   0.3382257000000000  0.0334034200000000  0.3607703900000000   0.6617743000000000  0.0334034200000000  0.3607703900000000   0.3382257000000000  0.9665965800000000  0.6392296100000000   0.8382257000000000  0.9665965800000000  0.8607703900000000   0.6617743000000000  0.4665965800000000  0.8607703900000000   0.1617743000000000  0.4665965800000000  0.6392296100000000   0.3382257000000000  0.5334034200000000  0.1392296100000000   0.6617743000000000  0.5334034200000000  0.1392296100000000   0.8382257000000000  0.5334034200000000  0.3607703900000000   0.1617743000000000  0.5334034200000000  0.3607703900000000   0.8382257000000000  0.4665965800000000  0.6392296100000000   0.3382257000000000  0.4665965800000000  0.8607703900000000   0.3729982800000000  0.7613333200000000  0.3454349400000000   0.5000000000000000  0.5712499200000001  0.3677149500000000   0.5000000000000000  0.4287500800000000  0.6322850500000000   0.3729982800000000  0.2613333200000000  0.1545650600000000   0.3702494700000000  0.6586408600000000  0.5303206899999999   0.5000000000000000  0.3494470300000000  0.9966438500000000   0.5000000000000000  0.9287500800000000  0.8677149500000000   0.5000000000000000  0.0712499200000000  0.1322850500000000   0.6270017200000000  0.7613333200000000  0.3454349400000000   0.3702494700000000  0.3413591400000000  0.4696793100000000   0.3729982800000000  0.7386666800000000  0.8454349400000000   0.6297505299999999  0.3413591400000000  0.4696793100000000   0.3702494700000000  0.1586408600000000  0.9696793100000000   0.5000000000000000  0.1505529700000000  0.4966438500000000   0.6270017200000000  0.7386666800000000  0.8454349400000000   0.3729982800000000  0.2386666800000000  0.6545650599999999   0.6297505299999999  0.1586408600000000  0.9696793100000000   0.6270017200000000  0.2386666800000000  0.6545650599999999   0.6270017200000000  0.2613333200000000  0.1545650600000000   0.5000000000000000  0.6505529700000000  0.0033561500000000   0.6297505299999999  0.6586408600000000  0.5303206899999999   0.6297505299999999  0.8413591400000000  0.0303206900000000   0.3702494700000000  0.8413591400000000  0.0303206900000000   0.5000000000000000  0.8494470300000000  0.5033561500000000   0.8729982800000000  0.2613333200000000  0.3454349400000000   0.0000000000000000  0.0712499200000000  0.3677149500000000   0.0000000000000000  0.9287500800000000  0.6322850500000000   0.8729982800000000  0.7613333200000000  0.1545650600000000   0.8702494700000000  0.1586408600000000  0.5303206899999999   0.0000000000000000  0.8494470300000000  0.9966438500000000   0.0000000000000000  0.4287500800000000  0.8677149500000000   0.0000000000000000  0.5712499200000001  0.1322850500000000   0.1270017200000000  0.2613333200000000  0.3454349400000000   0.8702494700000000  0.8413591400000000  0.4696793100000000   0.8729982800000000  0.2386666800000000  0.8454349400000000   0.1297505300000000  0.8413591400000000  0.4696793100000000   0.8702494700000000  0.6586408600000000  0.9696793100000000   0.0000000000000000  0.6505529700000000  0.4966438500000000   0.1270017200000000  0.2386666800000000  0.8454349400000000   0.8729982800000000  0.7386666800000000  0.6545650599999999   0.1297505300000000  0.6586408600000000  0.9696793100000000   0.1270017200000000  0.7386666800000000  0.6545650599999999   0.1270017200000000  0.7613333200000000  0.1545650600000000   0.0000000000000000  0.1505529700000000  0.0033561500000000   0.1297505300000000  0.1586408600000000  0.5303206899999999   0.1297505300000000  0.3413591400000000  0.0303206900000000   0.8702494700000000  0.3413591400000000  0.0303206900000000   0.0000000000000000  0.3494470300000000  0.5033561500000000vasp-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     2 0.000 0.000 0.000