# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8a43a7a1-f6ad-4b1f-80db-2278b6f1492e/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 TlCu7S4 / P4/n (85) / materials id 21964](https://mdr.nims.go.jp/datasets/6160e68e-e594-41df-a6d5-e8f2dce15fd6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  56</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>   8</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 S Cu Tl   1.0     9.9873054299999993   -0.0000000200000000    0.0000000000000000     0.0000000200000000    9.9873054299999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4016425500000000 S Cu Tl  16  28   4Direct   0.7442705400000000  0.4440172300000000  0.1305747200000000   0.0559827700000000  0.2442705400000000  0.1305747200000000   0.9440172300000000  0.7557294600000000  0.1305747200000000   0.2557294600000000  0.5559827700000000  0.1305747200000000   0.7557294600000000  0.0559827700000000  0.8694252800000000   0.4440172300000000  0.2557294600000000  0.8694252800000000   0.5559827700000000  0.7442705400000000  0.8694252800000000   0.2442705400000000  0.9440172300000000  0.8694252800000000   0.7567197600000000  0.0611646600000000  0.3703141700000000   0.4388353400000000  0.2567197600000000  0.3703141700000000   0.5611646600000000  0.7432802400000000  0.3703141700000000   0.2432802400000000  0.9388353400000000  0.3703141700000000   0.7432802400000000  0.4388353400000000  0.6296858300000000   0.0611646600000000  0.2432802400000000  0.6296858300000000   0.9388353400000000  0.7567197600000000  0.6296858300000000   0.2567197600000000  0.5611646600000000  0.6296858300000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.2233579300000000  0.1976136400000000  0.3470406900000000   0.3023863600000000  0.7233579299999999  0.3470406900000000   0.6976136399999999  0.2766420700000000  0.3470406900000000   0.7766420700000000  0.8023863600000000  0.3470406900000000   0.2766420700000000  0.3023863600000000  0.6529593100000000   0.1976136400000000  0.7766420700000000  0.6529593100000000   0.8023863600000000  0.2233579300000000  0.6529593100000000   0.7233579299999999  0.6976136399999999  0.6529593100000000   0.4761224100000000  0.6310960500000000  0.1210876500000000   0.8689039500000000  0.9761224100000000  0.1210876500000000   0.1310960500000000  0.0238775900000000  0.1210876500000000   0.5238775900000000  0.3689039500000000  0.1210876500000000   0.0238775900000000  0.8689039500000000  0.8789123500000000   0.6310960500000000  0.5238775900000000  0.8789123500000000   0.3689039500000000  0.4761224100000000  0.8789123500000000   0.9761224100000000  0.1310960500000000  0.8789123500000000   0.0316756100000000  0.8628530800000001  0.3833547300000000   0.6371469199999999  0.5316756100000000  0.3833547300000000   0.3628530800000000  0.4683243900000000  0.3833547300000000   0.9683243900000000  0.1371469200000000  0.3833547300000000   0.4683243900000000  0.6371469199999999  0.6166452700000000   0.8628530800000001  0.9683243900000000  0.6166452700000000   0.1371469200000000  0.0316756100000000  0.6166452700000000   0.5316756100000000  0.3628530800000000  0.6166452700000000   0.0000000000000000  0.5000000000000000  0.3791800800000000   0.5000000000000000  0.0000000000000000  0.6208199200000000   0.0000000000000000  0.5000000000000000  0.8797529500000000   0.5000000000000000  0.0000000000000000  0.1202470500000000vasp-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     3 0.000 0.000 0.000