# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dfb8fa92-2a28-48f0-b874-9de197162d13/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 Tl2CuI3 / Pnnm (58) / materials id 28584](https://mdr.nims.go.jp/datasets/bd8e0541-2149-43b1-b126-2bea41d8c32e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  48</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  32</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 = 479.242400     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 Cu I Tl   1.0     9.0107720600000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.2810329500000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.2767207200000001 Cu I Tl   4  12   8Direct   0.9558501600000000  0.3713428300000000  0.0000000000000000   0.4558501600000000  0.1286571700000000  0.5000000000000000   0.0441498400000000  0.6286571700000000  0.0000000000000000   0.5441498400000000  0.8713428300000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7507227599999999   0.5000000000000000  0.0000000000000000  0.7492772400000001   0.0000000000000000  0.5000000000000000  0.2492772400000000   0.5000000000000000  0.0000000000000000  0.2507227600000000   0.3519823500000000  0.6623220200000000  0.5000000000000000   0.8519823500000000  0.8376779800000000  0.0000000000000000   0.6480176500000000  0.3376779800000000  0.5000000000000000   0.1480176500000000  0.1623220200000000  0.0000000000000000   0.8321143799999999  0.8331767300000000  0.5000000000000000   0.3321143800000000  0.6668232700000001  0.0000000000000000   0.1678856200000000  0.1668232700000000  0.5000000000000000   0.6678856200000001  0.3331767300000000  0.0000000000000000   0.1482915300000000  0.8593224699999999  0.7413984400000000   0.6482915300000001  0.6406775300000001  0.7586015600000000   0.8517084699999999  0.1406775300000000  0.7413984400000000   0.3517084700000000  0.3593224700000000  0.7586015600000000   0.8517084699999999  0.1406775300000000  0.2586015600000000   0.3517084700000000  0.3593224700000000  0.2413984400000000   0.1482915300000000  0.8593224699999999  0.2586015600000000   0.6482915300000001  0.6406775300000001  0.2413984400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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