# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3fce5778-d83a-42a5-bef1-d1ca525bfb0b/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 Hg9P5I6 / P2_1/c (14) / materials id 569421](https://mdr.nims.go.jp/datasets/5bd8a846-a4a9-4b0f-accb-ea1146a607bc) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 36Hg 200.59000000 12.00000000 PAW_PBE Hg 06Sep2000 20P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 24I 126.90400000 7.00000000 PAW_PBE I 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 331.552000 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 Hg P I 1.0 13.1199131700000002 0.0000000000000000 0.1283506300000000 0.0000000000000000 12.4119559299999995 0.0000000000000000 -8.4202649600000008 0.0000000000000000 14.7733349599999997 Hg P I 36 20 24Direct 0.2392361000000000 0.1032546300000000 0.2639101300000000 0.3473396300000000 0.8186241599999999 0.2701860000000000 0.4006840000000000 0.5245753600000000 0.4321439300000000 0.8736635600000000 0.9010986400000001 0.2850202900000000 0.5993160000000000 0.4754246400000000 0.5678560699999999 0.4431563000000000 0.5553793499999999 0.1975241200000000 0.2222151400000000 0.2746647800000000 0.5404447600000000 0.8950867000000000 0.3124283500000000 0.6840083800000001 0.8736635600000000 0.5989013599999999 0.7850202900000001 0.7607638999999999 0.8967453700000000 0.7360898700000000 0.1119801500000000 0.8342951500000000 0.5488159200000000 0.1263364400000000 0.0989013600000000 0.7149797099999999 0.8880198500000001 0.1657048500000000 0.4511840800000000 0.4006840000000000 0.9754246400000000 0.9321439300000000 0.2222151400000000 0.2253352200000000 0.0404447600000000 0.1049133000000000 0.6875716500000000 0.3159916200000000 0.1049133000000000 0.8124283500000000 0.8159916200000000 0.8880198500000001 0.3342951500000000 0.9511840800000000 0.1263364400000000 0.4010986400000000 0.2149797100000000 0.2392361000000000 0.3967453700000000 0.7639101300000000 0.4431563000000000 0.9446206500000000 0.6975241200000000 0.1119801500000000 0.6657048500000000 0.0488159200000000 0.5993160000000000 0.0245753600000000 0.0678560700000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.6526603700000000 0.3186241600000000 0.2298140000000000 0.7777848600000000 0.7253352200000001 0.4595552400000000 0.5568436999999999 0.4446206500000000 0.8024758800000000 0.7607638999999999 0.6032546300000000 0.2360898700000000 0.8950867000000000 0.1875716500000000 0.1840083800000000 0.7777848600000000 0.7746647799999999 0.9595552400000000 0.6526603700000000 0.1813758400000000 0.7298140000000000 0.3473396300000000 0.6813758400000001 0.7701860000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5568436999999999 0.0553793500000000 0.3024758800000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.4112345300000000 0.9925440700000000 0.3390515500000000 0.5887654700000000 0.0074559300000000 0.6609484500000000 0.2815452200000000 0.8560605999999999 0.7013968900000001 0.7184547800000001 0.1439394000000000 0.2986031100000000 0.9652120800000000 0.6938925700000000 0.4639540600000000 0.7184547800000001 0.3560606000000000 0.7986031099999999 0.4112345300000000 0.5074559300000000 0.8390515500000000 0.9652120800000000 0.8061074300000000 0.9639540599999999 0.9283526900000000 0.7154078900000000 0.3260126900000000 0.2278241200000000 0.9361848000000000 0.7887191700000000 0.5887654700000000 0.4925440700000000 0.1609484500000000 0.9283526900000000 0.7845921100000000 0.8260126900000000 0.7721758800000000 0.0638152000000000 0.2112808300000000 0.0347879200000000 0.3061074300000000 0.5360459400000002 0.2815452200000000 0.6439394000000001 0.2013968900000000 0.0347879200000000 0.1938925700000000 0.0360459400000000 0.0716473100000000 0.2845921100000000 0.6739873100000000 0.2278241200000000 0.5638152000000001 0.2887191700000000 0.0716473100000000 0.2154078900000000 0.1739873100000000 0.7721758800000000 0.4361848000000000 0.7112808300000000 0.3875042000000000 0.1905815500000000 0.7247938199999999 0.7053507400000000 0.4874143300000000 0.4086968100000000 0.6124958000000000 0.8094184500000000 0.2752061800000000 0.3459130800000000 0.2483636600000000 0.4521121000000000 0.2946492600000000 0.9874143300000000 0.0913031900000000 0.6124958000000000 0.6905815500000000 0.7752061800000000 0.3875042000000000 0.3094184500000000 0.2247938200000000 0.9121915800000000 0.9734136900000000 0.5648282099999999 0.6540869200000000 0.7483636600000000 0.0478879000000000 0.9477540200000000 0.1134570500000000 0.8048322800000001 0.3108012200000000 0.7129094800000000 0.9755557700000000 0.9121915800000000 0.5265863100000000 0.0648282100000000 0.3108012200000000 0.7870905200000000 0.4755557700000000 0.0522459800000000 0.6134570500000001 0.6951677199999999 0.0522459800000000 0.8865429499999999 0.1951677200000000 0.3459130800000000 0.2516363400000000 0.9521121000000000 0.9477540200000000 0.3865429500000000 0.3048322800000000 0.6540869200000000 0.7516363400000000 0.5478879000000000 0.0878084200000000 0.0265863100000000 0.4351717900000000 0.6891987800000000 0.2129094800000000 0.5244442300000001 0.7053507400000000 0.0125856700000000 0.9086968100000000 0.0878084200000000 0.4734136900000000 0.9351717900000001 0.2946492600000000 0.5125856700000000 0.5913031900000000 0.6891987800000000 0.2870905200000000 0.0244442300000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 331.552000 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