# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/72ce59f8-2203-4a2a-b348-d9afeb7f0c0a/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 Tl3AgI5 / P-62c (190) / materials id 28043](https://mdr.nims.go.jp/datasets/aea3bb6f-7a8e-4650-9b3c-3be532315db7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  80</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  48</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 387.224500     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 Ag I Tl   1.0    10.2919515100000005    0.0000000000000000    0.0000000000000000    -5.1459757599999998    8.9130914699999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.1056161299999996 Ag I Tl   4  20  12Direct   0.0000000000000000  0.0000000000000000  0.8815627000000000   0.0000000000000000  0.0000000000000000  0.3815627000000000   0.0000000000000000  0.0000000000000000  0.1184373000000000   0.0000000000000000  0.0000000000000000  0.6184373000000001   0.6666666700000000  0.3333333300000000  0.3956125400000000   0.6666666700000000  0.3333333300000000  0.1043874600000000   0.3333333300000000  0.6666666700000000  0.6043874600000000   0.3333333300000000  0.6666666700000000  0.8956125400000000   0.0065654900000000  0.2482449400000000  0.2500000000000000   0.7517550600000000  0.7583205200000001  0.2500000000000000   0.2416794800000000  0.9934345100000000  0.2500000000000000   0.9934345100000000  0.2416794800000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.8590227800000000   0.3333333300000000  0.6666666700000000  0.3590227800000000   0.3333333300000000  0.6666666700000000  0.1409772200000000   0.6666666700000000  0.3333333300000000  0.6409772200000000   0.7485556200000000  0.0000000000000000  0.5000000000000000   0.2514443800000000  0.2514443800000000  0.0000000000000000   0.0000000000000000  0.7485556200000000  0.0000000000000000   0.0000000000000000  0.7485556200000000  0.5000000000000000   0.2514443800000000  0.2514443800000000  0.5000000000000000   0.7485556200000000  0.0000000000000000  0.0000000000000000   0.2482449400000000  0.0065654900000000  0.7500000000000000   0.7583205200000001  0.7517550600000000  0.7500000000000000   0.9697601800000000  0.6076844699999999  0.2500000000000000   0.3923155300000000  0.3620757000000000  0.2500000000000000   0.6379243000000000  0.0302398200000000  0.2500000000000000   0.0302398200000000  0.6379243000000000  0.7500000000000000   0.3620757000000000  0.3923155300000000  0.7500000000000000   0.6076844699999999  0.9697601800000000  0.7500000000000000   0.3715100700000000  0.0000000000000000  0.0000000000000000   0.6284899300000000  0.6284899300000000  0.5000000000000000   0.0000000000000000  0.3715100700000000  0.5000000000000000   0.0000000000000000  0.3715100700000000  0.0000000000000000   0.6284899300000000  0.6284899300000000  0.0000000000000000   0.3715100700000000  0.0000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     1 0.000 0.000 0.000