# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1a89e5b4-66f4-499b-8867-f58349b76969/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 KCaAl2F9 / C222_1 (20) / materials id 557743](https://mdr.nims.go.jp/datasets/c4e288ec-8a0e-4b3e-b475-f69705216212)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 12K 39.09800000 7.00000000 PAW_PBE K_pv 17Jan2003 12Ca 40.07800000 8.00000000 PAW_PBE Ca_pv 06Sep2000 24Al 26.98100000 3.00000000 PAW_PBE Al 04Jan2001 108F 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 K Ca Al F 1.0 7.1843667000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.3437480999999991 0.0000000000000000 0.0000000000000000 0.0000000000000000 22.6122372799999987 K Ca Al F 12 12 24 108Direct 0.5000000000000000 0.5111279300000000 0.7500000000000000 0.4835613500000000 0.4771002400000000 0.9166188600000000 0.5000000000000000 0.4888720700000000 0.2500000000000000 0.4835613500000000 0.5228997600000000 0.0833811400000000 0.5164386500000000 0.4771002400000000 0.5833811400000000 0.5164386500000000 0.5228997600000000 0.4166188600000000 0.0000000000000000 0.0111279300000000 0.7500000000000000 0.9835613500000000 0.9771002400000000 0.9166188600000000 0.0000000000000000 0.9888720700000000 0.2500000000000000 0.9835613500000000 0.0228997600000000 0.0833811400000000 0.0164386500000000 0.9771002400000000 0.5833811400000000 0.0164386500000000 0.0228997600000000 0.4166188600000000 0.7442089599999999 0.7563806399999999 0.1666552600000000 0.5171712900000001 0.0000000000000000 0.5000000000000000 0.7442089599999999 0.2436193600000000 0.8333447400000000 0.4828287100000000 0.0000000000000000 0.0000000000000000 0.2557910400000000 0.7563806399999999 0.3333447400000000 0.2557910400000000 0.2436193600000000 0.6666552600000000 0.2442089600000000 0.2563806400000000 0.1666552600000000 0.0171712900000000 0.5000000000000000 0.5000000000000000 0.2442089600000000 0.7436193600000001 0.8333447400000000 0.9828287100000000 0.5000000000000000 0.0000000000000000 0.7557910400000000 0.2563806400000000 0.3333447400000000 0.7557910400000000 0.7436193600000001 0.6666552600000000 0.2429889800000000 0.7592719300000000 0.1636864500000000 0.2710265300000000 0.2514004500000000 0.4968223000000000 0.7289734700000000 0.2514004500000000 0.0031777000000000 0.2429889800000000 0.2407280700000000 0.8363135500000000 0.5042912399999999 0.9915231000000000 0.6698225200000000 0.7570110200000000 0.2407280700000000 0.6636864499999999 0.7289734700000000 0.7485995500000000 0.9968223000000000 0.2710265300000000 0.7485995500000000 0.5031777000000000 0.4957087600000000 0.9915231000000000 0.8301774800000000 0.5042912399999999 0.0084769000000000 0.3301774800000000 0.4957087600000000 0.0084769000000000 0.1698225200000000 0.7570110200000000 0.7592719300000000 0.3363135500000000 0.7429889800000000 0.2592719300000000 0.1636864500000000 0.7710265300000000 0.7514004500000000 0.4968223000000000 0.2289734700000000 0.7514004500000000 0.0031777000000000 0.7429889800000000 0.7407280700000001 0.8363135500000000 0.0042912400000000 0.4915231000000000 0.6698225200000000 0.2570110200000000 0.7407280700000001 0.6636864499999999 0.2289734700000000 0.2485995500000000 0.9968223000000000 0.7710265300000000 0.2485995500000000 0.5031777000000000 0.9957087600000000 0.4915231000000000 0.8301774800000000 0.0042912400000000 0.5084769000000000 0.3301774800000000 0.9957087600000000 0.5084769000000000 0.1698225200000000 0.2570110200000000 0.2592719300000000 0.3363135500000000 0.4928061100000000 0.9623110400000000 0.9070737799999999 0.2805280400000000 0.9447812200000000 0.3357944200000000 0.7288035500000001 0.0702939100000000 0.3212672500000000 0.4928061100000000 0.0376889600000000 0.0929262200000000 0.4782930800000000 0.7663215500000000 0.9881499100000000 0.6867754500000001 0.7214188400000000 0.0735421800000000 0.5000000000000000 0.9810233200000000 0.2500000000000000 0.7783433000000000 0.1062710500000000 0.5188249000000000 0.5071938899999999 0.9623110400000000 0.5929262200000001 0.2711964500000000 0.9297060900000000 0.8212672500000000 0.4664638600000000 0.3313142500000000 0.3535792700000000 0.5071938899999999 0.0376889600000000 0.4070737800000000 0.5217069200000000 0.2336784500000000 0.4881499100000000 0.7464941800000000 0.8918271600000000 0.0089609300000000 0.3926073600000000 0.8766290300000000 0.1525302100000000 0.2345323600000000 0.7757315200000000 0.5835756000000001 0.6073926400000000 0.1233709700000000 0.6525302100000000 0.3132245500000000 0.2785811600000000 0.5735421800000000 0.5508330100000001 0.6812408999999999 0.3230192700000000 0.5000000000000000 0.0189766800000000 0.7500000000000000 0.3926073600000000 0.1233709700000000 0.8474697900000000 0.7783433000000000 0.8937289500000000 0.4811751000000000 0.4491669900000000 0.6812408999999999 0.1769807300000000 0.7788424300000000 0.2019471400000000 0.7397971300000000 0.5995662200000000 0.1414635100000000 0.1816543000000000 0.5335361400000000 0.3313142500000000 0.1464207300000000 0.6073926400000000 0.8766290300000000 0.3474697900000000 0.7288035500000001 0.9297060900000000 0.6787327500000000 0.7194719600000000 0.0552187800000000 0.8357944200000000 0.5508330100000001 0.3187591000000000 0.6769807299999999 0.4004337800000000 0.1414635100000000 0.3183457000000000 0.5217069200000000 0.7663215500000000 0.5118500900000000 0.4782930800000000 0.2336784500000000 0.0118500900000000 0.4664638600000000 0.6686857500000001 0.6464207300000000 0.6867754500000001 0.2785811600000000 0.9264578200000000 0.7654676400000000 0.2242684800000000 0.0835756000000000 0.2216567000000000 0.1062710500000000 0.9811751000000000 0.2345323600000000 0.2242684800000000 0.4164244000000000 0.3132245500000000 0.7214188400000000 0.4264578200000000 0.2211575700000000 0.7980528600000000 0.2397971300000000 0.4491669900000000 0.3187591000000000 0.8230192700000000 0.7194719600000000 0.9447812200000000 0.1642055800000000 0.2535058200000000 0.1081728400000000 0.5089609300000000 0.2805280400000000 0.0552187800000000 0.6642055800000000 0.7464941800000000 0.1081728400000000 0.9910390700000000 0.5995662200000000 0.8585364900000000 0.8183457000000001 0.2711964500000000 0.0702939100000000 0.1787327500000000 0.2216567000000000 0.8937289500000000 0.0188249000000000 0.2535058200000000 0.8918271600000000 0.4910390700000000 0.5335361400000000 0.6686857500000001 0.8535792700000000 0.2211575700000000 0.2019471400000000 0.7602028700000000 0.7788424300000000 0.7980528600000000 0.2602028700000000 0.7654676400000000 0.7757315200000000 0.9164244000000000 0.4004337800000000 0.8585364900000000 0.6816542999999999 0.9928061100000000 0.4623110400000000 0.9070737799999999 0.7805280400000000 0.4447812200000000 0.3357944200000000 0.2288035500000000 0.5702939100000000 0.3212672500000000 0.9928061100000000 0.5376889600000000 0.0929262200000000 0.9782930800000000 0.2663215500000000 0.9881499100000000 0.1867754500000000 0.2214188400000000 0.0735421800000000 0.0000000000000000 0.4810233200000000 0.2500000000000000 0.2783433000000000 0.6062710499999999 0.5188249000000000 0.0071938900000000 0.4623110400000000 0.5929262200000001 0.7711964500000000 0.4297060900000000 0.8212672500000000 0.9664638600000000 0.8313142500000000 0.3535792700000000 0.0071938900000000 0.5376889600000000 0.4070737800000000 0.0217069200000000 0.7336784500000000 0.4881499100000000 0.2464941800000000 0.3918271600000000 0.0089609300000000 0.8926073600000000 0.3766290300000000 0.1525302100000000 0.7345323600000000 0.2757315200000000 0.5835756000000001 0.1073926400000000 0.6233709700000001 0.6525302100000000 0.8132245499999999 0.7785811600000000 0.5735421800000000 0.0508330100000000 0.1812409000000000 0.3230192700000000 0.0000000000000000 0.5189766800000000 0.7500000000000000 0.8926073600000000 0.6233709700000001 0.8474697900000000 0.2783433000000000 0.3937289500000000 0.4811751000000000 0.9491669900000000 0.1812409000000000 0.1769807300000000 0.2788424300000000 0.7019471400000000 0.7397971300000000 0.0995662200000000 0.6414635100000000 0.1816543000000000 0.0335361400000000 0.8313142500000000 0.1464207300000000 0.1073926400000000 0.3766290300000000 0.3474697900000000 0.2288035500000000 0.4297060900000000 0.6787327500000000 0.2194719600000000 0.5552187800000000 0.8357944200000000 0.0508330100000000 0.8187591000000000 0.6769807299999999 0.9004337800000000 0.6414635100000000 0.3183457000000000 0.0217069200000000 0.2663215500000000 0.5118500900000000 0.9782930800000000 0.7336784500000000 0.0118500900000000 0.9664638600000000 0.1686857500000000 0.6464207300000000 0.1867754500000000 0.7785811600000000 0.9264578200000000 0.2654676400000000 0.7242684800000000 0.0835756000000000 0.7216567000000000 0.6062710499999999 0.9811751000000000 0.7345323600000000 0.7242684800000000 0.4164244000000000 0.8132245499999999 0.2214188400000000 0.4264578200000000 0.7211575700000000 0.2980528600000000 0.2397971300000000 0.9491669900000000 0.8187591000000000 0.8230192700000000 0.2194719600000000 0.4447812200000000 0.1642055800000000 0.7535058200000000 0.6081728399999999 0.5089609300000000 0.7805280400000000 0.5552187800000000 0.6642055800000000 0.2464941800000000 0.6081728399999999 0.9910390700000000 0.0995662200000000 0.3585364900000000 0.8183457000000001 0.7711964500000000 0.5702939100000000 0.1787327500000000 0.7216567000000000 0.3937289500000000 0.0188249000000000 0.7535058200000000 0.3918271600000000 0.4910390700000000 0.0335361400000000 0.1686857500000000 0.8535792700000000 0.7211575700000000 0.7019471400000000 0.7602028700000000 0.2788424300000000 0.2980528600000000 0.2602028700000000 0.2654676400000000 0.2757315200000000 0.9164244000000000 0.9004337800000000 0.3585364900000000 0.6816542999999999vasp-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 2 1 0.000 0.000 0.000