# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/73d38f64-db62-4bdc-b938-0a0208ff1d0c/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 Al7(TlS4)3 / P2_1 (4) / materials id 28759](https://mdr.nims.go.jp/datasets/9b864834-866a-4458-abf4-2e7bb58fdfd5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  12</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 = 336.295700     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 Al S Tl   1.0     9.0282975400000005    0.0000000000000000    0.0179681700000000     0.0000000000000000   12.2874967599999998    0.0000000000000000    -0.9964677400000000    0.0000000000000000    9.4568830599999991 Al S Tl  14  24   6Direct   0.4675048900000000  0.7155355600000000  0.5286837700000000   0.5324951099999999  0.2155355600000000  0.4713162300000000   0.2133024800000000  0.2328383300000000  0.6981996400000000   0.7866975200000000  0.7328383300000000  0.3018003600000000   0.8056089100000000  0.6279904100000000  0.6769214000000000   0.1943910900000000  0.1279904100000000  0.3230786000000000   0.0200028700000000  0.2344761300000000  0.9833102500000001   0.9799971300000000  0.7344761300000000  0.0166897500000000   0.8336558900000000  0.3276016600000000  0.6755712300000001   0.1663441100000000  0.8276016600000000  0.3244287700000000   0.4823334400000000  0.4612882500000000  0.7041215100000000   0.5176665600000000  0.9612882500000000  0.2958784900000000   0.1310922500000000  0.4880916200000000  0.8616073300000000   0.8689077500000000  0.9880916199999999  0.1383926700000000   0.5713364500000000  0.0364262200000000  0.5076030000000000   0.2490854300000000  0.7952960300000000  0.5496394800000000   0.1725196900000000  0.6872194600000000  0.1759664700000000   0.8274803100000000  0.1872194600000000  0.8240335300000000   0.7509145699999999  0.2952960300000000  0.4503605200000000   0.0752515300000000  0.3878071900000000  0.6564232600000000   0.9673750900000000  0.1586458500000000  0.1951784100000000   0.0326249100000000  0.6586458500000000  0.8048215900000000   0.7664920300000000  0.6678947700000000  0.0824631800000000   0.2335079700000000  0.1678947700000000  0.9175368200000000   0.0211802300000000  0.4120482100000000  0.0343733300000000   0.9788197700000000  0.9120482100000000  0.9656266700000000   0.8554101300000000  0.5989578700000000  0.4527954300000000   0.1445898700000000  0.0989578700000000  0.5472045700000000   0.3596419500000000  0.2594360100000000  0.2936725700000000   0.6403580500000000  0.7594360099999999  0.7063274300000000   0.7293611200000000  0.4727469000000000  0.7805339300000000   0.2706388800000000  0.9727469000000000  0.2194660700000000   0.4574220700000000  0.2757970300000000  0.6820968300000000   0.5425779300000000  0.7757970300000000  0.3179031700000000   0.3791698400000000  0.5073462900000000  0.8995195300000000   0.6208301600000000  0.0073462900000000  0.1004804700000000   0.9247484700000000  0.8878071900000000  0.3435767400000000   0.4286635500000000  0.5364262200000001  0.4923970000000000   0.4592278800000000  0.7502279600000000  0.9749431000000000   0.5407721200000000  0.2502279600000000  0.0250569000000000   0.3780641700000000  0.9714555400000000  0.7325260800000000   0.6219358300000000  0.4714555400000000  0.2674739200000000   0.8771865000000000  0.9739126600000000  0.6648059300000000   0.1228135000000000  0.4739126600000000  0.3351940700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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