# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bddd541a-055c-481a-a6ba-cee9778b92b6/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 AsI3 / R-3 (148) / materials id 23218](https://mdr.nims.go.jp/datasets/bf4b64a8-232c-4c19-99f0-bd701c48f3d9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  72</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 = 375.246300     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 As I   1.0     7.0803217700000003   -0.0000000600000000    0.0000000000000000    -3.5401608300000000    6.1317385399999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.1359751399999993 As I   6  18Direct   0.0000000000000000  0.0000000000000000  0.1680509800000000   0.6666666700000000  0.3333333300000000  0.1652823500000000   0.6666666700000000  0.3333333300000000  0.5013843200000000   0.3333333300000000  0.6666666700000000  0.4986156800000000   0.3333333300000000  0.6666666700000000  0.8347176500000000   0.0000000000000000  0.0000000000000000  0.8319490200000000   0.6791040200000000  0.0146940700000000  0.0842034800000000   0.9853059300000000  0.6644099500000000  0.0842034800000000   0.3355900500000000  0.3208959800000000  0.0842034800000000   0.9875626500000000  0.3186392700000000  0.2491298500000000   0.6813607300000000  0.6689233800000001  0.2491298500000000   0.3310766200000000  0.0124373500000000  0.2491298500000000   0.3457706800000000  0.3480274000000000  0.4175368100000000   0.6519726000000000  0.9977432899999999  0.4175368100000000   0.0022567100000000  0.6542293200000000  0.4175368100000000   0.6542293200000000  0.6519726000000000  0.5824631900000000   0.3480274000000000  0.0022567100000000  0.5824631900000000   0.9977432899999999  0.3457706800000000  0.5824631900000000   0.0124373500000000  0.6813607300000000  0.7508701500000000   0.3186392700000000  0.3310766200000000  0.7508701500000000   0.6689233800000001  0.9875626500000000  0.7508701500000000   0.3208959800000000  0.9853059300000000  0.9157965200000000   0.0146940700000000  0.3355900500000000  0.9157965200000000   0.6644099500000000  0.6791040200000000  0.9157965200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     3     3     1 0.000 0.000 0.000