# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/26bccc97-4291-4b71-8cb5-6007d29718ff/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 Tl3PS4 / Pnma (62) / materials id 16848](https://mdr.nims.go.jp/datasets/bc162388-48c0-451f-bbff-62671d130537)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  48</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 P S Tl   1.0     8.6787848200000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.5727403700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9187311900000008 P S Tl   4  16  12Direct   0.7785723800000000  0.7500000000000000  0.0291768300000000   0.2785723800000000  0.7500000000000000  0.4708231700000000   0.7214276200000000  0.2500000000000000  0.5291768299999999   0.2214276200000000  0.2500000000000000  0.9708231700000000   0.8012341500000000  0.7500000000000000  0.2603194900000000   0.3012341500000000  0.7500000000000000  0.2396805100000000   0.6987658500000000  0.2500000000000000  0.7603194900000000   0.1987658500000000  0.2500000000000000  0.7396805100000000   0.9962196300000000  0.7500000000000000  0.9399091500000000   0.4962196300000000  0.7500000000000000  0.5600908499999999   0.5037803700000000  0.2500000000000000  0.4399091500000000   0.0037803700000000  0.2500000000000000  0.0600908500000000   0.3396832000000000  0.0910077800000000  0.0333329500000000   0.8396832000000000  0.4089922200000000  0.4666670500000000   0.1603168000000000  0.9089922200000000  0.5333329499999999   0.6603167999999999  0.5910077800000000  0.9666670500000000   0.6603167999999999  0.9089922200000000  0.9666670500000000   0.1603168000000000  0.5910077800000000  0.5333329499999999   0.8396832000000000  0.0910077800000000  0.4666670500000000   0.3396832000000000  0.4089922200000000  0.0333329500000000   0.8872229400000000  0.7500000000000000  0.6112659200000000   0.3872229400000000  0.7500000000000000  0.8887340800000000   0.6127770600000000  0.2500000000000000  0.1112659200000000   0.1127770600000000  0.2500000000000000  0.3887340800000000   0.9406436300000000  0.4528196900000000  0.8034251100000001   0.4406436300000000  0.0471803100000000  0.6965748899999999   0.5593563699999999  0.5471803100000000  0.3034251100000000   0.0593563700000000  0.9528196900000000  0.1965748900000000   0.0593563700000000  0.5471803100000000  0.1965748900000000   0.5593563699999999  0.9528196900000000  0.3034251100000000   0.4406436300000000  0.4528196900000000  0.6965748899999999   0.9406436300000000  0.0471803100000000  0.8034251100000001vasp-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