# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1cc80ca7-ef58-458a-8934-63ecc2c69b86/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 NaCaAlH2OF6 / C2/c (15) / materials id 722997](https://mdr.nims.go.jp/datasets/96789204-0ee8-470a-bdbe-23b5925b1918)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 8Na 22.99000000 7.00000000 PAW_PBE Na_pv 19Sep2006 8Ca 40.07800000 8.00000000 PAW_PBE Ca_pv 06Sep2000 8Al 26.98100000 3.00000000 PAW_PBE Al 04Jan2001 16H 1.00000000 1.00000000 PAW_PBE H 15Jun2001 8O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 48F 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 Na Ca Al H O F 1.0 12.0916089699999993 0.0000000000000000 0.0233655800000000 0.0000000000000000 10.3536565399999994 0.0000000000000000 -5.9906160200000000 0.0000000000000000 7.7846040700000003 Na Ca Al H O F 8 8 8 16 8 48Direct 0.6150616400000000 0.8786309800000001 0.9927588300000000 0.1150616400000000 0.6213690199999999 0.4927588300000000 0.3849383600000000 0.8786309800000001 0.5072411700000000 0.8849383600000000 0.6213690199999999 0.0072411700000000 0.1150616400000000 0.3786309800000000 0.9927588300000000 0.6150616400000000 0.1213690200000000 0.4927588300000000 0.8849383600000000 0.3786309800000000 0.5072411700000000 0.3849383600000000 0.1213690200000000 0.0072411700000000 0.0000000000000000 0.9241996000000000 0.2500000000000000 0.0000000000000000 0.0758004000000000 0.7500000000000000 0.5000000000000000 0.8135780300000000 0.2500000000000000 0.5000000000000000 0.1864219700000000 0.7500000000000000 0.5000000000000000 0.4241996000000000 0.2500000000000000 0.5000000000000000 0.5758004000000000 0.7500000000000000 0.0000000000000000 0.3135780300000000 0.2500000000000000 0.0000000000000000 0.6864219700000000 0.7500000000000000 0.2770119800000000 0.8768068200000000 0.7439047999999999 0.7770119799999999 0.6231931800000000 0.2439048000000000 0.7229880200000001 0.8768068200000000 0.7560952000000000 0.2229880200000000 0.6231931800000000 0.2560952000000000 0.7770119799999999 0.3768068200000000 0.7439047999999999 0.2770119800000000 0.1231931800000000 0.2439048000000000 0.2229880200000000 0.3768068200000000 0.7560952000000000 0.7229880200000001 0.1231931800000000 0.2560952000000000 0.8753276900000000 0.1023403000000000 0.9622254400000000 0.8753276900000000 0.8976596999999999 0.4622254400000000 0.2957325600000000 0.6159405200000000 0.0427708200000000 0.7957325600000000 0.8840594800000000 0.5427708200000000 0.1246723100000000 0.1023403000000000 0.5377745600000000 0.1246723100000000 0.8976596999999999 0.0377745600000000 0.2042674400000000 0.1159405200000000 0.4572291800000000 0.2042674400000000 0.8840594800000000 0.9572291800000000 0.3753276900000000 0.6023403000000001 0.9622254400000000 0.3753276900000000 0.3976597000000000 0.4622254400000000 0.7957325600000000 0.1159405200000000 0.0427708200000000 0.2957325600000000 0.3840594800000000 0.5427708200000000 0.6246723100000000 0.6023403000000001 0.5377745600000000 0.6246723100000000 0.3976597000000000 0.0377745600000000 0.7042674400000000 0.6159405200000000 0.4572291800000000 0.7042674400000000 0.3840594800000000 0.9572291800000000 0.3898442500000000 0.6217809300000000 0.0711655800000000 0.8898442500000000 0.8782190700000000 0.5711655800000000 0.1101557500000000 0.1217809300000000 0.4288344200000000 0.6101557500000000 0.3782190700000000 0.9288344200000000 0.8898442500000000 0.1217809300000000 0.0711655800000000 0.3898442500000000 0.3782190700000000 0.5711655800000000 0.6101557500000000 0.6217809300000000 0.4288344200000000 0.1101557500000000 0.8782190700000000 0.9288344200000000 0.3394473500000000 0.7480072500000000 0.2860329800000000 0.3394473500000000 0.2519927500000000 0.7860329800000000 0.0884589200000000 0.7402190399999999 0.1987257100000000 0.5884589200000000 0.7597809600000001 0.6987257099999999 0.1995982600000000 0.8656581900000000 0.5181945200000000 0.6995982600000000 0.6343418100000000 0.0181945200000000 0.3475514500000000 0.8924100200000000 0.9709826400000000 0.3475514500000000 0.1075899800000000 0.4709826400000000 0.1537051300000000 0.9959348099999999 0.1996322200000000 0.1537051300000000 0.0040651900000000 0.6996322200000000 0.8989017100000000 0.4999086300000000 0.2793535100000000 0.3989017100000000 0.0000913700000000 0.7793535100000000 0.6605526500000001 0.7480072500000000 0.2139670200000000 0.1605526500000000 0.7519927500000000 0.7139670200000000 0.9115410800000000 0.7402190399999999 0.3012742900000000 0.4115410800000000 0.7597809600000001 0.8012742900000001 0.3004017400000000 0.3656581900000000 0.9818054800000000 0.3004017400000000 0.6343418100000000 0.4818054800000000 0.6524485500000000 0.8924100200000000 0.5290173600000000 0.1524485500000000 0.6075899800000000 0.0290173600000000 0.3462948700000000 0.4959348100000000 0.3003677800000000 0.8462948700000000 0.0040651900000000 0.8003677800000000 0.1010982900000000 0.4999086300000000 0.2206464900000000 0.6010982899999999 0.0000913700000000 0.7206464900000000 0.8394473500000000 0.2480072500000000 0.2860329800000000 0.8394473500000000 0.7519927500000000 0.7860329800000000 0.5884589200000000 0.2402190400000000 0.1987257100000000 0.0884589200000000 0.2597809600000000 0.6987257099999999 0.6995982600000000 0.3656581900000000 0.5181945200000000 0.1995982600000000 0.1343418100000000 0.0181945200000000 0.8475514500000000 0.3924100200000000 0.9709826400000000 0.8475514500000000 0.6075899800000000 0.4709826400000000 0.6537051300000001 0.4959348100000000 0.1996322200000000 0.6537051300000001 0.5040651900000002 0.6996322200000000 0.3989017100000000 0.9999086300000000 0.2793535100000000 0.8989017100000000 0.5000913700000000 0.7793535100000000 0.1605526500000000 0.2480072500000000 0.2139670200000000 0.6605526500000001 0.2519927500000000 0.7139670200000000 0.4115410800000000 0.2402190400000000 0.3012742900000000 0.9115410800000000 0.2597809600000000 0.8012742900000001 0.8004017400000000 0.8656581900000000 0.9818054800000000 0.8004017400000000 0.1343418100000000 0.4818054800000000 0.1524485500000000 0.3924100200000000 0.5290173600000000 0.6524485500000000 0.1075899800000000 0.0290173600000000 0.8462948700000000 0.9959348099999999 0.3003677800000000 0.3462948700000000 0.5040651900000002 0.8003677800000000 0.6010982899999999 0.9999086300000000 0.2206464900000000 0.1010982900000000 0.5000913700000000 0.7206464900000000vasp-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 2 2 2 0.000 0.000 0.000