# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/eb064972-566d-452d-9dc3-4e5ec866274e/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 Tl2AgI3 / R-3 (148) / materials id 29012](https://mdr.nims.go.jp/datasets/ef2ac19d-e081-4704-92b8-b3fa6d320d3a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   9</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  27</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  18</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    10.3077114999999999    0.0000001100000000    0.0000000000000000    -5.1538558400000003    8.9267399600000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.3600136300000010 Ag I Tl   9  27  18Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.5120635800000000   0.3333333300000000  0.6666666700000000  0.8212697500000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.8453969200000000   0.0000000000000000  0.0000000000000000  0.1546030800000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.1787302500000000   0.6666666700000000  0.3333333300000000  0.4879364200000000   0.6690645200000001  0.0876981500000000  0.2440776600000000   0.4186336300000000  0.3309354800000000  0.2440776600000000   0.9123018500000000  0.5813663700000000  0.2440776600000000   0.9976021500000000  0.2456351800000000  0.0892556800000000   0.2480330400000000  0.0023978500000000  0.0892556800000000   0.7543648199999999  0.7519669600000000  0.0892556800000000   0.3333333300000000  0.6666666700000000  0.3702997500000000   0.3333333300000000  0.6666666700000000  0.9630335900000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.3357311900000000  0.4210314900000000  0.5774109900000000   0.0853002900000000  0.6642688100000000  0.5774109900000000   0.5789685099999999  0.9146997100000001  0.5774109900000000   0.6642688100000000  0.5789685099999999  0.4225890100000000   0.9146997100000001  0.3357311900000000  0.4225890100000000   0.4210314900000000  0.0853002900000000  0.4225890100000000   0.0000000000000000  0.0000000000000000  0.7036330800000000   0.0000000000000000  0.0000000000000000  0.2963669200000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0023978500000000  0.7543648199999999  0.9107443200000001   0.7519669600000000  0.9976021500000000  0.9107443200000001   0.2456351800000000  0.2480330400000000  0.9107443200000001   0.3309354800000000  0.9123018500000000  0.7559223400000000   0.5813663700000000  0.6690645200000001  0.7559223400000000   0.0876981500000000  0.4186336300000000  0.7559223400000000   0.6666666700000000  0.3333333300000000  0.0369664100000000   0.6666666700000000  0.3333333300000000  0.6297002500000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.0735590200000000  0.3655435900000000  0.2573752500000000   0.2919845700000000  0.9264409800000000  0.2573752500000000   0.6344564100000001  0.7080154300000000  0.2573752500000000   0.5931076500000000  0.9677897400000000  0.0759580900000000   0.3746821000000000  0.4068923500000000  0.0759580900000000   0.0322102600000000  0.6253179000000000  0.0759580900000000   0.7402256899999999  0.6988769200000000  0.5907085800000000   0.9586512400000000  0.2597743100000000  0.5907085800000000   0.3011230800000000  0.0413487600000000  0.5907085800000000   0.2597743100000000  0.3011230800000000  0.4092914200000000   0.0413487600000000  0.7402256899999999  0.4092914200000000   0.6988769200000000  0.9586512400000000  0.4092914200000000   0.4068923500000000  0.0322102600000000  0.9240419100000000   0.6253179000000000  0.5931076500000000  0.9240419100000000   0.9677897400000000  0.3746821000000000  0.9240419100000000   0.9264409800000000  0.6344564100000001  0.7426247500000001   0.7080154300000000  0.0735590200000000  0.7426247500000001   0.3655435900000000  0.2919845700000000  0.7426247500000001vasp-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