# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/304991f5-15e5-4d53-b12f-134880fa9c1f/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 Ta9PO25 / I-4 (82) / materials id 770481](https://mdr.nims.go.jp/datasets/010353d6-21e4-4978-a2da-7c0625cbc3ce) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 36Ta 180.94800000 11.00000000 PAW_PBE Ta_pv 07Sep2000 4P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 100O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 520.000000 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 Ta P O 1.0 15.6217468000000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 15.6217468000000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.8392686600000001 Ta P O 18 2 50Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.1059798200000000 0.7794299700000000 0.0077743100000000 0.8839055400000000 0.6724359500000000 0.9980431300000000 0.1724359500000000 0.6160944600000000 0.5019568700000000 0.7205700300000000 0.6059798199999999 0.4922256900000000 0.2794299700000000 0.3940201800000000 0.4922256900000000 0.8275640500000000 0.3839055400000000 0.5019568700000000 0.1160944600000000 0.3275640500000000 0.9980431300000000 0.8940201800000001 0.2205700300000000 0.0077743100000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.6059798199999999 0.2794299700000000 0.5077743100000001 0.3839055400000000 0.1724359500000000 0.4980431300000000 0.6724359500000000 0.1160944600000000 0.0019568700000000 0.2205700300000000 0.1059798200000000 0.9922256900000000 0.7794299700000000 0.8940201800000001 0.9922256900000000 0.3275640500000000 0.8839055400000000 0.0019568700000000 0.6160944600000000 0.8275640500000000 0.4980431300000000 0.3940201800000000 0.7205700300000000 0.5077743100000001 0.0000000000000000 0.5000000000000000 0.7500000000000000 0.5000000000000000 0.0000000000000000 0.2500000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0543576900000000 0.8848457800000000 0.0026863200000000 0.8239503400000000 0.7800748100000000 0.9825180400000000 0.1132850300000000 0.7463432500000000 0.5089663200000001 0.9900559600000000 0.7217356200000000 0.0081554000000000 0.2800748100000000 0.6760496600000000 0.5174819600000000 0.8549401400000000 0.6554865200000000 0.4900558200000000 0.1554865200000000 0.6450598599999999 0.0099441800000000 0.7536567500000000 0.6132850300000000 0.9910336800000000 0.0535151900000000 0.5635441100000000 0.5311699800000000 0.9364558900000000 0.5535151899999999 0.9688300200000000 0.6151542200000000 0.5543576900000000 0.4973136800000000 0.2217356200000000 0.5099440399999999 0.4918446000000000 0.7782643800000000 0.4900559600000000 0.4918446000000000 0.3848457800000000 0.4456423100000000 0.4973136800000000 0.0635441100000000 0.4464848100000000 0.9688300200000000 0.9464848100000000 0.4364558900000000 0.5311699800000000 0.2463432500000000 0.3867149700000000 0.9910336800000000 0.8445134800000000 0.3549401400000000 0.0099441800000000 0.1450598600000000 0.3445134800000000 0.4900558200000000 0.7199251900000000 0.3239503400000000 0.5174819600000000 0.0099440400000000 0.2782643800000000 0.0081554000000000 0.8867149700000000 0.2536567500000000 0.5089663200000001 0.1760496600000000 0.2199251900000000 0.9825180400000000 0.9456423100000000 0.1151542200000000 0.0026863200000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5543576900000000 0.3848457800000000 0.5026863200000000 0.3239503400000000 0.2800748100000000 0.4825180400000000 0.6132850300000000 0.2463432500000000 0.0089663200000000 0.4900559600000000 0.2217356200000000 0.5081553999999999 0.7800748100000000 0.1760496600000000 0.0174819600000000 0.3549401400000000 0.1554865200000000 0.9900558200000000 0.6554865200000000 0.1450598600000000 0.5099441800000000 0.2536567500000000 0.1132850300000000 0.4910336800000000 0.5535151899999999 0.0635441100000000 0.0311699800000000 0.4364558900000000 0.0535151900000000 0.4688300200000000 0.1151542200000000 0.0543576900000000 0.9973136800000000 0.7217356200000000 0.0099440400000000 0.9918446000000000 0.2782643800000000 0.9900559600000000 0.9918446000000000 0.8848457800000000 0.9456423100000000 0.9973136800000000 0.5635441100000000 0.9464848100000000 0.4688300200000000 0.4464848100000000 0.9364558900000000 0.0311699800000000 0.7463432500000000 0.8867149700000000 0.4910336800000000 0.3445134800000000 0.8549401400000000 0.5099441800000000 0.6450598599999999 0.8445134800000000 0.9900558200000000 0.2199251900000000 0.8239503400000000 0.0174819600000000 0.5099440399999999 0.7782643800000000 0.5081553999999999 0.3867149700000000 0.7536567500000000 0.0089663200000000 0.6760496600000000 0.7199251900000000 0.4825180400000000 0.4456423100000000 0.6151542200000000 0.5026863200000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 520.000000 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 5 0.000 0.000 0.000