# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9c6c5df7-6bce-4044-bb91-1cfc210b3433/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 GeClO2F5 / C222_1 (20) / materials id 557432](https://mdr.nims.go.jp/datasets/e299d049-83f9-408c-a1f9-5a2d7500b085) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16Ge 72.61000000 14.00000000 PAW_PBE Ge_d 03Jul2007 16Cl 35.45300000 7.00000000 PAW_PBE Cl 06Sep2000 32O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 80F 18.99800000 7.00000000 PAW_PBE F 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 Ge Cl O F 1.0 7.4701041200000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 14.9871429400000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.8274444100000000 Ge Cl O F 8 8 16 40Direct 0.8783814700000000 0.3857663300000000 0.9338101800000000 0.6216185300000000 0.1142336700000000 0.4338101800000000 0.3783814700000000 0.1142336700000000 0.0661898200000000 0.1216185300000000 0.3857663300000000 0.5661898200000000 0.3783814700000000 0.8857663300000000 0.9338101800000000 0.1216185300000000 0.6142336700000000 0.4338101800000000 0.8783814700000000 0.6142336700000000 0.0661898200000000 0.6216185300000000 0.8857663300000000 0.5661898200000000 0.0000000000000000 0.1116520800000000 0.7500000000000000 0.0000000000000000 0.2250793800000000 0.2500000000000000 0.5000000000000000 0.3883479200000000 0.2500000000000000 0.5000000000000000 0.2749206200000000 0.7500000000000000 0.5000000000000000 0.6116520800000000 0.7500000000000000 0.5000000000000000 0.7250793799999999 0.2500000000000000 0.0000000000000000 0.8883479200000000 0.2500000000000000 0.0000000000000000 0.7749206200000001 0.7500000000000000 0.5922202800000000 0.4361692800000000 0.3644210400000000 0.9077797200000000 0.0638307200000000 0.8644210400000000 0.9305257300000001 0.1770263100000000 0.1247062700000000 0.4077797200000000 0.4361692800000000 0.1355789600000000 0.0694742700000000 0.1770263100000000 0.3752937300000000 0.4305257300000000 0.3229736900000000 0.8752937300000000 0.5694742699999999 0.3229736900000000 0.6247062700000000 0.0922202800000000 0.0638307200000000 0.6355789600000000 0.0922202800000000 0.9361692800000000 0.3644210400000000 0.4077797200000000 0.5638307200000000 0.8644210400000000 0.4305257300000000 0.6770263100000000 0.1247062700000000 0.9077797200000000 0.9361692800000000 0.1355789600000000 0.5694742699999999 0.6770263100000000 0.3752937300000000 0.9305257300000001 0.8229736900000000 0.8752937300000000 0.0694742700000000 0.8229736900000000 0.6247062700000000 0.5922202800000000 0.5638307200000000 0.6355789600000000 0.5781421900000000 0.1589212000000000 0.9958579900000000 0.1905553400000000 0.2813773800000000 0.6502993000000000 0.5331330599999999 0.0000000000000000 0.5000000000000000 0.9218578100000000 0.3410788000000000 0.4958579900000000 0.3090609900000000 0.4419895500000000 0.6364278999999999 0.6905553400000000 0.2186226200000000 0.3497007000000000 0.3094446600000000 0.2186226200000000 0.1502993000000000 0.1909390100000000 0.0580104500000000 0.1364279000000000 0.7691834399999999 0.3623342400000000 0.1149948700000000 0.8094446600000000 0.2813773800000000 0.8497007000000000 0.4668669400000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.4174370900000000 0.7500000000000000 0.8090609900000000 0.0580104500000000 0.3635721000000000 0.6909390100000000 0.4419895500000000 0.8635721000000001 0.4218578100000000 0.1589212000000000 0.5041420100000000 0.2691834400000000 0.1376657600000000 0.8850051300000000 0.7308165600000001 0.1376657600000000 0.6149948700000001 0.2308165600000000 0.3623342400000000 0.3850051300000000 0.0781421900000000 0.3410788000000000 0.0041420100000000 0.5000000000000000 0.0825629100000000 0.2500000000000000 0.0781421900000000 0.6589212000000000 0.9958579900000000 0.6905553400000000 0.7813773800000000 0.6502993000000000 0.0331330600000000 0.5000000000000000 0.5000000000000000 0.4218578100000000 0.8410788000000000 0.4958579900000000 0.8090609900000000 0.9419895500000000 0.6364278999999999 0.1905553400000000 0.7186226200000000 0.3497007000000000 0.8094446600000000 0.7186226200000000 0.1502993000000000 0.6909390100000000 0.5580104500000000 0.1364279000000000 0.2691834400000000 0.8623342400000000 0.1149948700000000 0.3094446600000000 0.7813773800000000 0.8497007000000000 0.9668669400000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.9174370900000000 0.7500000000000000 0.3090609900000000 0.5580104500000000 0.3635721000000000 0.1909390100000000 0.9419895500000000 0.8635721000000001 0.9218578100000000 0.6589212000000000 0.5041420100000000 0.7691834399999999 0.6376657600000000 0.8850051300000000 0.2308165600000000 0.6376657600000000 0.6149948700000001 0.7308165600000001 0.8623342400000000 0.3850051300000000 0.5781421900000000 0.8410788000000000 0.0041420100000000 0.0000000000000000 0.5825629100000000 0.2500000000000000vasp-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 3 1 2 0.000 0.000 0.000