# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/616ee631-0505-41b0-a15f-b9e88fb23731/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 Tl2PS3 / Pbca (61) / materials id 28217](https://mdr.nims.go.jp/datasets/f4f903ee-4b4d-4e13-9a04-7634115db029)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 48S 32.06600000 6.00000000 PAW_PBE S 06Sep2000 32Tl 204.38000000 13.00000000 PAW_PBE Tl_d 06Sep2000 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 11.2046987599999994 0.0000000000000000 0.0000000000000000 0.0000000000000000 16.3321103699999988 0.0000000000000000 0.0000000000000000 0.0000000000000000 13.1988404799999994 P S Tl 16 48 32Direct 0.2972884400000000 0.3765908900000000 0.8443172700000000 0.7972884400000000 0.1234091100000000 0.1556827300000000 0.2027115600000000 0.6234091100000000 0.3443172700000000 0.7027115600000000 0.8765908900000000 0.6556827300000000 0.7027115600000000 0.6234091100000000 0.1556827300000000 0.2027115600000000 0.8765908900000000 0.8443172700000000 0.7972884400000000 0.3765908900000000 0.6556827300000000 0.2972884400000000 0.1234091100000000 0.3443172700000000 0.7523278900000000 0.6343427400000000 0.9914625700000000 0.2523278900000000 0.8656572600000000 0.0085374300000000 0.7476721100000000 0.3656572600000000 0.4914625700000000 0.2476721100000000 0.1343427400000000 0.5085374300000001 0.2476721100000000 0.3656572600000000 0.0085374300000000 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0.1168940600000000 0.0635495300000000 0.0545075200000000 0.8831059400000000 0.5635495300000000 0.4454924800000000 0.3831059400000000 0.9364504700000000 0.5545075200000000 0.3831059400000000 0.5635495300000000 0.0545075200000000 0.8831059400000000 0.9364504700000000 0.9454924800000000 0.1168940600000000 0.4364504700000000 0.5545075200000000 0.6168940600000000 0.0635495300000000 0.4454924800000000 0.6578897200000000 0.1962442200000000 0.7533871800000000 0.1578897200000000 0.3037557800000000 0.2466128200000000 0.8421102800000000 0.8037557800000000 0.2533871800000000 0.3421102800000000 0.6962442200000001 0.7466128200000000 0.3421102800000000 0.8037557800000000 0.2466128200000000 0.8421102800000000 0.6962442200000001 0.7533871800000000 0.1578897200000000 0.1962442200000000 0.7466128200000000 0.6578897200000000 0.3037557800000000 0.2533871800000000 0.3964424200000000 0.0497117200000000 0.8329461100000000 0.8964424200000000 0.4502882800000000 0.1670538900000000 0.1035575800000000 0.9502882800000000 0.3329461100000000 0.6035575799999999 0.5497117200000000 0.6670538900000000 0.6035575799999999 0.9502882800000000 0.1670538900000000 0.1035575800000000 0.5497117200000000 0.8329461100000000 0.8964424200000000 0.0497117200000000 0.6670538900000000 0.3964424200000000 0.4502882800000000 0.3329461100000000 0.5677430800000001 0.8191814800000000 0.9362788300000000 0.0677430800000000 0.6808185200000000 0.0637211700000000 0.9322569200000000 0.1808185200000000 0.4362788300000000 0.4322569200000000 0.3191814800000000 0.5637211700000000 0.4322569200000000 0.1808185200000000 0.0637211700000000 0.9322569200000000 0.3191814800000000 0.9362788300000000 0.0677430800000000 0.8191814800000000 0.5637211700000000 0.5677430800000001 0.6808185200000000 0.4362788300000000vasp-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 1 1 0.000 0.000 0.000