# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/57084f3c-c84b-4846-abbe-2f8baf9c7df9/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 TlAsF6 / R-3 (148) / materials id 555911](https://mdr.nims.go.jp/datasets/31af7c7f-9c0f-4666-b85d-f3bc6665b0b5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  12</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>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 Tl As F   1.0     7.5340979299999997   -0.0000000100000000    0.0000000000000000    -3.7670489500000000    6.5247202000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4741813700000002 Tl As F   3   3  18Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.8551138800000000  0.7857878800000000  0.3626341000000000   0.2142121200000000  0.0693260000000000  0.3626341000000000   0.7857878800000000  0.9306740000000000  0.6373659000000000   0.9306740000000000  0.1448861200000000  0.3626341000000000   0.0693260000000000  0.8551138800000000  0.6373659000000000   0.1448861200000000  0.2142121200000000  0.6373659000000000   0.5217805500000000  0.1191212100000000  0.6959674300000001   0.8808787900000000  0.4026593400000000  0.6959674300000001   0.4524545500000000  0.2640073300000000  0.9706992400000000   0.5973406600000000  0.4782194500000000  0.6959674300000001   0.7359926700000000  0.1884472200000000  0.9706992400000000   0.8115527800000000  0.5475454500000000  0.9706992400000000   0.1884472200000000  0.4524545500000000  0.0293007600000000   0.5475454500000000  0.7359926700000000  0.0293007600000000   0.1191212100000000  0.5973406600000000  0.3040325700000000   0.2640073300000000  0.8115527800000000  0.0293007600000000   0.4026593400000000  0.5217805500000000  0.3040325700000000   0.4782194500000000  0.8808787900000000  0.3040325700000000vasp-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     3     3     3 0.000 0.000 0.000