# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ae03860c-d5ab-45c1-9bf1-1c5e7aab53aa/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 Ti(PS3)2 / Fdd2 (43) / materials id 13666](https://mdr.nims.go.jp/datasets/93bff2e7-c5c0-409c-8c7d-06e7dd54dde0) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 32P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 96S 32.06600000 6.00000000 PAW_PBE S 06Sep2000 16Ti 47.88000000 10.00000000 PAW_PBE Ti_pv 07Sep2000 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 Ti 1.0 7.7708885299999997 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.2862237400000005 0.0000000000000000 0.0000000000000000 0.0000000000000000 20.9892841300000015 P S Ti 16 48 8Direct 0.6403561200000000 0.8135343500000000 0.8125193600000000 0.3903561200000000 0.4364656500000000 0.5625193600000000 0.6096438800000000 0.5635343500000001 0.5625193600000000 0.8596438800000000 0.6864656499999999 0.8125193600000000 0.6403561200000000 0.3135343500000000 0.3125193600000000 0.3903561200000000 0.9364656500000000 0.0625193600000000 0.6096438800000000 0.0635343500000000 0.0625193600000000 0.8596438800000000 0.1864656500000000 0.3125193600000000 0.1403561200000000 0.8135343500000000 0.3125193600000000 0.8903561200000000 0.4364656500000000 0.0625193600000000 0.1096438800000000 0.5635343500000001 0.0625193600000000 0.3596438800000000 0.6864656499999999 0.3125193600000000 0.1403561200000000 0.3135343500000000 0.8125193600000000 0.8903561200000000 0.9364656500000000 0.5625193600000000 0.1096438800000000 0.0635343500000000 0.5625193600000000 0.3596438800000000 0.1864656500000000 0.8125193600000000 0.9859730400000000 0.7707791800000000 0.5733294600000001 0.5140269600000000 0.7292208200000000 0.5733294600000001 0.5269564600000001 0.7744729400000000 0.7275822100000000 0.4730435400000000 0.2255270600000000 0.7275822100000000 0.7230435399999999 0.0244729400000000 0.9775822100000000 0.7769564600000000 0.4755270600000000 0.9775822100000000 0.0219637200000000 0.7137017999999999 0.8859445700000000 0.4780362800000000 0.7862982000000001 0.8859445700000000 0.2280362800000000 0.4637018000000000 0.6359445699999999 0.2719637200000000 0.0362982000000000 0.6359445699999999 0.7359730400000000 0.9792208200000000 0.8233294600000001 0.7640269600000000 0.5207791800000000 0.8233294600000001 0.9859730400000000 0.2707791800000000 0.0733294600000000 0.5140269600000000 0.2292208200000000 0.0733294600000000 0.5269564600000001 0.2744729400000000 0.2275822100000000 0.4730435400000000 0.7255270600000000 0.2275822100000000 0.7230435399999999 0.5244729400000000 0.4775822100000000 0.7769564600000000 0.9755270600000000 0.4775822100000000 0.0219637200000000 0.2137018000000000 0.3859445700000000 0.4780362800000000 0.2862982000000000 0.3859445700000000 0.2280362800000000 0.9637017999999999 0.1359445700000000 0.2719637200000000 0.5362981999999998 0.1359445700000000 0.7359730400000000 0.4792208200000000 0.3233294600000000 0.7640269600000000 0.0207791800000000 0.3233294600000000 0.4859730400000000 0.7707791800000000 0.0733294600000000 0.0140269600000000 0.7292208200000000 0.0733294600000000 0.0269564600000000 0.7744729400000000 0.2275822100000000 0.9730435400000000 0.2255270600000000 0.2275822100000000 0.2230435400000000 0.0244729400000000 0.4775822100000000 0.2769564600000000 0.4755270600000000 0.4775822100000000 0.5219637200000000 0.7137017999999999 0.3859445700000000 0.9780362800000000 0.7862982000000001 0.3859445700000000 0.7280362800000000 0.4637018000000000 0.1359445700000000 0.7719637200000000 0.0362982000000000 0.1359445700000000 0.2359730400000000 0.9792208200000000 0.3233294600000000 0.2640269600000000 0.5207791800000000 0.3233294600000000 0.4859730400000000 0.2707791800000000 0.5733294600000001 0.0140269600000000 0.2292208200000000 0.5733294600000001 0.0269564600000000 0.2744729400000000 0.7275822100000000 0.9730435400000000 0.7255270600000000 0.7275822100000000 0.2230435400000000 0.5244729400000000 0.9775822100000000 0.2769564600000000 0.9755270600000000 0.9775822100000000 0.5219637200000000 0.2137018000000000 0.8859445700000000 0.9780362800000000 0.2862982000000000 0.8859445700000000 0.7280362800000000 0.9637017999999999 0.6359445699999999 0.7719637200000000 0.5362981999999998 0.6359445699999999 0.2359730400000000 0.4792208200000000 0.8233294600000001 0.2640269600000000 0.0207791800000000 0.8233294600000001 0.7500000000000000 0.7500000000000000 0.6487488000000000 0.5000000000000000 0.0000000000000000 0.8987488000000000 0.7500000000000000 0.2500000000000000 0.1487488000000000 0.5000000000000000 0.5000000000000000 0.3987488000000000 0.2500000000000000 0.7500000000000000 0.1487488000000000 0.0000000000000000 0.0000000000000000 0.3987488000000000 0.2500000000000000 0.2500000000000000 0.6487488000000000 0.0000000000000000 0.5000000000000000 0.8987488000000000vasp-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 1 0.000 0.000 0.000