# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/472cabab-b03e-4c28-8aca-e44ccab0af6f/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 SbSe6IF6 / P2/c (13) / materials id 559000](https://mdr.nims.go.jp/datasets/482452c7-f6e7-4e9d-b806-adfcb2066a7e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     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>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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>  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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Sb Se I F   1.0     9.4213227899999996    0.0000000000000000    0.0639408100000000     0.0000000000000000    6.8674200799999996    0.0000000000000000    -5.8474229700000002    0.0000000000000000   10.0375290499999998 Sb Se I F   2  12   2  12Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6623272200000000  0.2431812200000000  0.6097933099999999   0.3376727800000000  0.7568187800000000  0.3902066900000000   0.4407377100000000  0.7643585800000000  0.8837534400000000   0.5592622899999999  0.2356414200000000  0.1162465600000000   0.7580250800000000  0.5693308600000000  0.6154770600000000   0.3376727800000000  0.2431812200000000  0.8902066900000000   0.2419749200000000  0.4306691400000000  0.3845229400000000   0.4407377100000000  0.2356414200000000  0.3837534400000000   0.5592622899999999  0.7643585800000000  0.6162465600000000   0.6623272200000000  0.7568187800000000  0.1097933100000000   0.7580250800000000  0.4306691400000000  0.1154770600000000   0.2419749200000000  0.5693308600000000  0.8845229400000000   0.5000000000000000  0.2634216900000000  0.7500000000000000   0.5000000000000000  0.7365783100000001  0.2500000000000000   0.7941749100000000  0.8760265100000000  0.8876162400000001   0.0684449400000000  0.2244521400000000  0.6122496500000000   0.0684449400000000  0.7755478600000000  0.1122496500000000   0.9122103400000000  0.1068284100000000  0.1030381000000000   0.2058250900000000  0.1239734900000000  0.1123837600000000   0.9315550600000000  0.7755478600000000  0.3877503500000000   0.7941749100000000  0.1239734900000000  0.3876162400000000   0.0877896600000000  0.8931715900000000  0.8969619000000000   0.9122103400000000  0.8931715900000000  0.6030381000000000   0.2058250900000000  0.8760265100000000  0.6123837599999999   0.0877896600000000  0.1068284100000000  0.3969619000000000   0.9315550600000000  0.2244521400000000  0.8877503500000000vasp-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     3     2 0.000 0.000 0.000