# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a659dae9-b422-4355-a4e6-3b52e6fea6fe/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 TlW3Br7 / Pnnn (48) / materials id 530709](https://mdr.nims.go.jp/datasets/240d5ae9-09dd-4945-a0ed-938a2a1a2549)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 56Br 79.90400000 7.00000000 PAW_PBE Br 06Sep2000 8Tl 204.38000000 13.00000000 PAW_PBE Tl_d 06Sep2000 24W 183.85000000 14.00000000 PAW_PBE W_sv 04Sep2015 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 308.168900 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 Br Tl W 1.0 13.6876591300000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 13.9237349199999993 0.0000000000000000 0.0000000000000000 0.0000000000000000 13.8888528000000004 Br Tl W 56 8 24Direct 0.4466608800000000 0.1341903400000000 0.7022372100000001 0.5533391200000000 0.8658096600000000 0.7022372100000001 0.9501858399999999 0.1541512500000000 0.6752249500000000 0.0498141600000000 0.8458487500000000 0.6752249500000000 0.1756747700000000 0.5459786099999999 0.6489627499999999 0.8243252300000000 0.4540213900000000 0.6489627499999999 0.1966417400000000 0.0548171700000000 0.6404906000000000 0.8033582600000000 0.9451828300000000 0.6404906000000000 0.3862196200000000 0.3797897000000000 0.6145114300000001 0.6137803800000000 0.6202103000000000 0.6145114300000001 0.8642450100000000 0.7029325200000001 0.5542217899999999 0.1357549900000000 0.2970674800000000 0.5542217899999999 0.6528800299999999 0.1697645900000000 0.5462981200000000 0.3471199700000000 0.8302354100000000 0.5462981200000000 0.3471199700000000 0.1697645900000000 0.4537018800000000 0.6528800299999999 0.8302354100000000 0.4537018800000000 0.1357549900000000 0.7029325200000001 0.4457782100000000 0.8642450100000000 0.2970674800000000 0.4457782100000000 0.3862196200000000 0.6202103000000000 0.3854885700000000 0.6137803800000000 0.3797897000000000 0.3854885700000000 0.8033582600000000 0.0548171700000000 0.3595094000000000 0.1966417400000000 0.9451828300000000 0.3595094000000000 0.8243252300000000 0.5459786099999999 0.3510372500000000 0.1756747700000000 0.4540213900000000 0.3510372500000000 0.0498141600000000 0.1541512500000000 0.3247750500000000 0.9501858399999999 0.8458487500000000 0.3247750500000000 0.5533391200000000 0.1341903400000000 0.2977627900000000 0.4466608800000000 0.8658096600000000 0.2977627900000000 0.0533391200000000 0.6341903400000000 0.2022372100000000 0.9466608800000000 0.3658096600000000 0.2022372100000000 0.5498141599999999 0.6541512500000000 0.1752249500000000 0.4501858400000000 0.3458487500000000 0.1752249500000000 0.3243252300000000 0.0459786100000000 0.1489627500000000 0.6756747700000000 0.9540213900000000 0.1489627500000000 0.3033582600000000 0.5548171700000000 0.1404906000000000 0.6966417400000000 0.4451828300000000 0.1404906000000000 0.8862196200000000 0.1202103000000000 0.1145114300000000 0.1137803800000000 0.8797897000000000 0.1145114300000000 0.6357549900000000 0.2029325200000000 0.0542217900000000 0.3642450100000000 0.7970674799999999 0.0542217900000000 0.8471199700000001 0.6697645900000000 0.0462981200000000 0.1528800300000000 0.3302354100000000 0.0462981200000000 0.1528800300000000 0.6697645900000000 0.9537018800000000 0.8471199700000001 0.3302354100000000 0.9537018800000000 0.3642450100000000 0.2029325200000000 0.9457782100000000 0.6357549900000000 0.7970674799999999 0.9457782100000000 0.8862196200000000 0.8797897000000000 0.8854885700000000 0.1137803800000000 0.1202103000000000 0.8854885700000000 0.6966417400000000 0.5548171700000000 0.8595094000000000 0.3033582600000000 0.4451828300000000 0.8595094000000000 0.6756747700000000 0.0459786100000000 0.8510372500000000 0.3243252300000000 0.9540213900000000 0.8510372500000000 0.4501858400000000 0.6541512500000000 0.8247750500000000 0.5498141599999999 0.3458487500000000 0.8247750500000000 0.9466608800000000 0.6341903400000000 0.7977627899999999 0.0533391200000000 0.3658096600000000 0.7977627899999999 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.2500000000000000 0.2500000000000000 0.2500000000000000 0.7500000000000000 0.7500000000000000 0.2500000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.2500000000000000 0.7500000000000000 0.7500000000000000 0.7500000000000000 0.2500000000000000 0.7500000000000000 0.1239448300000000 0.2091252600000000 0.7197002200000000 0.8760551700000000 0.7908747400000000 0.7197002200000000 0.2198199500000000 0.3730088100000000 0.7067509500000000 0.7801800500000000 0.6269911900000000 0.7067509500000000 0.2916309400000000 0.2166465800000000 0.6270379600000000 0.7083690600000000 0.7833534200000000 0.6270379600000000 0.2916309400000000 0.7833534200000000 0.3729620400000000 0.7083690600000000 0.2166465800000000 0.3729620400000000 0.7801800500000000 0.3730088100000000 0.2932490500000000 0.2198199500000000 0.6269911900000000 0.2932490500000000 0.8760551700000000 0.2091252600000000 0.2802997800000000 0.1239448300000000 0.7908747400000000 0.2802997800000000 0.3760551700000000 0.7091252600000000 0.2197002200000000 0.6239448300000000 0.2908747400000000 0.2197002200000000 0.2801800500000000 0.8730088100000000 0.2067509500000000 0.7198199500000000 0.1269911900000000 0.2067509500000000 0.7916309400000000 0.2833534200000000 0.1270379600000000 0.2083690600000000 0.7166465799999999 0.1270379600000000 0.7916309400000000 0.7166465799999999 0.8729620400000000 0.2083690600000000 0.2833534200000000 0.8729620400000000 0.2801800500000000 0.1269911900000000 0.7932490500000000 0.7198199500000000 0.8730088100000000 0.7932490500000000 0.6239448300000000 0.7091252600000000 0.7802997800000000 0.3760551700000000 0.2908747400000000 0.7802997800000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 308.168900 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 1 1 1 0.000 0.000 0.000