# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ced563e3-74bf-45be-aa0f-27fd55e0ccf8/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 Zr4Cd(PO4)6 / R-3 (148) / materials id 541299](https://mdr.nims.go.jp/datasets/8174d877-ef04-4c38-be09-dbbd48186184)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 3 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 3Cd 112.41100000 12.00000000 PAW_PBE Cd 06Sep2000 12Zr 91.22400000 12.00000000 PAW_PBE Zr_sv 04Jan2005 18P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 72O 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 Cd Zr P O 1.0 8.9084018000000000 0.0000000000000000 0.0000000000000000 -4.4542009100000000 7.7149022799999996 0.0000000000000000 0.0000000000000000 0.0000000000000000 22.1631451400000010 Cd Zr P O 3 12 18 72Direct 0.6666666700000000 0.3333333300000000 0.8333333300000000 0.3333333300000000 0.6666666700000000 0.1666666700000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.3333333300000000 0.6666666700000000 0.8020553900000000 0.0000000000000000 0.0000000000000000 0.8646112800000000 0.6666666700000000 0.3333333300000000 0.9808095999999999 0.6666666700000000 0.3333333300000000 0.6858570700000000 0.0000000000000000 0.0000000000000000 0.1353887200000000 0.6666666700000000 0.3333333300000000 0.1979446100000000 0.3333333300000000 0.6666666700000000 0.3141429300000000 0.3333333300000000 0.6666666700000000 0.0191904000000000 0.6666666700000000 0.3333333300000000 0.4687220600000000 0.3333333300000000 0.6666666700000000 0.5312779399999998 0.0000000000000000 0.0000000000000000 0.6474762700000001 0.0000000000000000 0.0000000000000000 0.3525237300000000 0.0402863400000000 0.3850115200000000 0.9128962500000000 0.6149884800000001 0.6552748200000000 0.9128962500000000 0.3447251800000000 0.9597136600000000 0.9128962500000000 0.2930469900000000 0.2816551500000000 0.7537704199999999 0.7183448500000000 0.0113918500000000 0.7537704199999999 0.9886081500000000 0.7069530100000000 0.7537704199999999 0.7069530100000000 0.7183448500000000 0.2462295800000000 0.2816551500000000 0.9886081500000000 0.2462295800000000 0.0113918500000000 0.2930469900000000 0.2462295800000000 0.9597136600000000 0.6149884800000001 0.0871037500000000 0.3850115200000000 0.3447251800000000 0.0871037500000000 0.6552748200000000 0.0402863400000000 0.0871037500000000 0.3736196800000000 0.0516781900000000 0.5795629099999999 0.9483218100000000 0.3219414900000000 0.5795629099999999 0.6780585100000001 0.6263803200000000 0.5795629099999999 0.6263803200000000 0.9483218100000000 0.4204370900000000 0.0516781900000000 0.6780585100000001 0.4204370900000000 0.3219414900000000 0.3736196800000000 0.4204370900000000 0.1332960100000000 0.4909552700000000 0.8571932700000000 0.5090447299999998 0.6423407100000000 0.8571932700000000 0.3576592900000000 0.8667039900000000 0.8571932700000000 0.2000373300000000 0.1757113900000000 0.8094733900000000 0.8242886100000000 0.0243259500000000 0.8094733900000000 0.9756740500000000 0.7999626700000000 0.8094733900000000 0.8157051200000001 0.0121699500000000 0.6959077300000001 0.9878300500000000 0.8035351700000000 0.6959077300000001 0.1964648300000000 0.1842948800000000 0.6959077300000001 0.5176282200000000 0.6544967200000000 0.9707589400000000 0.3455032800000000 0.8631314999999999 0.9707589400000000 0.1368685000000000 0.4823717800000000 0.9707589400000000 0.3067063100000000 0.4596060200000000 0.7532305699999999 0.5403939800000002 0.8471003000000000 0.7532305699999999 0.1528997000000000 0.6932936900000000 0.7532305699999999 0.0266270300000000 0.2070606500000000 0.9134361000000000 0.7929393499999999 0.8195663700000000 0.9134361000000000 0.1804336300000000 0.9733729700000000 0.9134361000000000 0.6399544300000000 0.4936487000000000 0.9136099800000000 0.5063512999999999 0.1463057100000000 0.9136099800000000 0.8536942900000000 0.3600455700000000 0.9136099800000000 0.6933789000000000 0.1730179700000000 0.7530566800000000 0.8269820300000000 0.5203609499999999 0.7530566800000000 0.4796390500000000 0.3066211000000000 0.7530566800000000 0.7999626700000000 0.8242886100000000 0.1905266100000000 0.1757113900000000 0.9756740500000000 0.1905266100000000 0.0243259500000000 0.2000373300000000 0.1905266100000000 0.8667039900000000 0.5090447299999998 0.1428067300000000 0.4909552700000000 0.3576592900000000 0.1428067300000000 0.6423407100000000 0.1332960100000000 0.1428067300000000 0.4823717800000000 0.3455032800000000 0.0292410600000000 0.6544967200000000 0.1368685000000000 0.0292410600000000 0.8631314999999999 0.5176282200000000 0.0292410600000000 0.1842948800000000 0.9878300500000000 0.3040922700000000 0.0121699500000000 0.1964648300000000 0.3040922700000000 0.8035351700000000 0.8157051200000001 0.3040922700000000 0.9733729700000000 0.7929393499999999 0.0865639000000000 0.2070606500000000 0.1804336300000000 0.0865639000000000 0.8195663700000000 0.0266270300000000 0.0865639000000000 0.6932936900000000 0.5403939800000002 0.2467694300000000 0.4596060200000000 0.1528997000000000 0.2467694300000000 0.8471003000000000 0.3067063100000000 0.2467694300000000 0.3066211000000000 0.8269820300000000 0.2469433200000000 0.1730179700000000 0.4796390500000000 0.2469433200000000 0.5203609499999999 0.6933789000000000 0.2469433200000000 0.3600455700000000 0.5063512999999999 0.0863900200000000 0.4936487000000000 0.8536942900000000 0.0863900200000000 0.1463057100000000 0.6399544300000000 0.0863900200000000 0.4666293400000000 0.1576219400000000 0.5238599400000000 0.8423780600000000 0.3090073800000000 0.5238599400000000 0.6909926200000001 0.5333706600000000 0.5238599400000000 0.5333706600000000 0.8423780600000000 0.4761400600000000 0.1576219400000000 0.6909926200000001 0.4761400600000000 0.3090073800000000 0.4666293400000000 0.4761400600000000 0.1490384500000000 0.6788366100000001 0.3625744000000000 0.3211633900000000 0.4702018400000000 0.3625744000000000 0.5297981600000000 0.8509615500000001 0.3625744000000000 0.8509615500000001 0.3211633900000000 0.6374256000000000 0.6788366100000001 0.5297981600000000 0.6374256000000000 0.4702018400000000 0.1490384500000000 0.6374256000000000 0.6400396400000000 0.1262726900000000 0.4198972400000000 0.8737273100000000 0.5137669600000000 0.4198972400000000 0.4862330400000000 0.3599603600000000 0.4198972400000000 0.3599603600000000 0.8737273100000000 0.5801027599999999 0.1262726900000000 0.4862330400000000 0.5801027599999999 0.5137669600000000 0.6400396400000000 0.5801027599999999 0.9732877599999999 0.1603153600000000 0.5802766500000001 0.8396846400000000 0.8129723799999999 0.5802766500000001 0.1870276200000000 0.0267122400000000 0.5802766500000001 0.0267122400000000 0.8396846400000000 0.4197233500000000 0.1603153600000000 0.1870276200000000 0.4197233500000000 0.8129723799999999 0.9732877599999999 0.4197233500000000vasp-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 3 1 0.000 0.000 0.000