# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/18ef8889-9c80-46f1-84f5-41214b7533ad/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 Ba6Zn7F26 / C2/m (12) / materials id 31026](https://mdr.nims.go.jp/datasets/adb2cc9e-fe8c-4024-acef-172af45d3866) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 3 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 52F 18.99800000 7.00000000 PAW_PBE F 08Apr2002 14Zn 65.39000000 12.00000000 PAW_PBE Zn 06Sep2000 12Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 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 F Zn Ba 1.0 19.3038826300000004 0.0000000000000000 -0.0787210000000000 0.0000000000000000 5.9126668599999999 0.0000000000000000 -7.5879629099999999 0.0000000000000000 9.6850799900000002 F Zn Ba 52 14 12Direct 0.1266819100000000 0.5000000000000000 0.1639825700000000 0.8733180899999999 0.5000000000000000 0.8360174300000001 0.4106602300000000 0.5000000000000000 0.4228803200000000 0.5893397700000000 0.5000000000000000 0.5771196800000000 0.3523142400000000 0.5000000000000000 0.0781772000000000 0.6476857600000000 0.5000000000000000 0.9218227999999999 0.6095858599999999 0.5000000000000000 0.3257774300000000 0.3904141400000000 0.5000000000000000 0.6742225700000000 0.4074708500000000 0.0000000000000000 0.4243050500000000 0.5925291500000001 0.0000000000000000 0.5756949499999999 0.5251684500000000 0.7504594600000000 0.9141699800000000 0.4748315500000000 0.7504594600000000 0.0858300200000000 0.4748315500000000 0.2495405400000000 0.0858300200000000 0.7434308000000001 0.2615203900000000 0.6174971499999999 0.2565692000000000 0.2615203900000000 0.3825028500000000 0.2565692000000000 0.7384796100000000 0.3825028500000000 0.7434308000000001 0.7384796100000000 0.6174971499999999 0.7462720700000001 0.2696037100000000 0.8493802100000000 0.2537279300000000 0.2696037100000000 0.1506197900000000 0.2537279300000000 0.7303962900000001 0.1506197900000000 0.7462720700000001 0.7303962900000001 0.8493802100000000 0.5144472099999999 0.2311159500000000 0.6785995499999999 0.4855527900000000 0.2311159500000000 0.3214004500000000 0.4855527900000000 0.7688840500000000 0.3214004500000000 0.5144472099999999 0.7688840500000000 0.6785995499999999 0.5251684500000000 0.2495405400000000 0.9141699800000000 0.6266819100000001 0.0000000000000000 0.1639825700000000 0.3733180900000000 0.0000000000000000 0.8360174300000001 0.9106602300000000 0.0000000000000000 0.4228803200000000 0.0893397700000000 0.0000000000000000 0.5771196800000000 0.8523142400000000 0.0000000000000000 0.0781772000000000 0.1476857600000000 0.0000000000000000 0.9218227999999999 0.1095858600000000 0.0000000000000000 0.3257774300000000 0.8904141400000000 0.0000000000000000 0.6742225700000000 0.9074708499999999 0.5000000000000000 0.4243050500000000 0.0925291500000000 0.5000000000000000 0.5756949499999999 0.0251684500000000 0.2504594600000000 0.9141699800000000 0.9748315500000000 0.2504594600000000 0.0858300200000000 0.9748315500000000 0.7495405399999999 0.0858300200000000 0.2434308000000000 0.7615203900000000 0.6174971499999999 0.7565691999999999 0.7615203900000000 0.3825028500000000 0.7565691999999999 0.2384796100000000 0.3825028500000000 0.2434308000000000 0.2384796100000000 0.6174971499999999 0.2462720700000000 0.7696037099999999 0.8493802100000000 0.7537279299999999 0.7696037099999999 0.1506197900000000 0.7537279299999999 0.2303962900000000 0.1506197900000000 0.2462720700000000 0.2303962900000000 0.8493802100000000 0.0144472100000000 0.7311159500000000 0.6785995499999999 0.9855527900000000 0.7311159500000000 0.3214004500000000 0.9855527900000000 0.2688840500000000 0.3214004500000000 0.0144472100000000 0.2688840500000000 0.6785995499999999 0.0251684500000000 0.7495405399999999 0.9141699800000000 0.5000000000000000 0.7565901800000000 0.5000000000000000 0.5000000000000000 0.2434098200000000 0.5000000000000000 0.4816216400000000 0.5000000000000000 0.2169910500000000 0.5183783600000000 0.5000000000000000 0.7830089500000000 0.2773280300000000 0.5000000000000000 0.2900701400000000 0.7226719699999999 0.5000000000000000 0.7099298600000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.2565901800000000 0.5000000000000000 0.0000000000000000 0.7434098200000000 0.5000000000000000 0.9816216400000000 0.0000000000000000 0.2169910500000000 0.0183783600000000 0.0000000000000000 0.7830089500000000 0.7773280300000001 0.0000000000000000 0.2900701400000000 0.2226719700000000 0.0000000000000000 0.7099298600000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.3409380600000000 0.0000000000000000 0.0994890000000000 0.6590619400000000 0.0000000000000000 0.9005110000000001 0.6410281300000000 0.0000000000000000 0.4033048600000000 0.3589718700000000 0.0000000000000000 0.5966951400000000 0.1460952300000000 0.0000000000000000 0.1538658300000000 0.8539047700000000 0.0000000000000000 0.8461341700000000 0.8409380600000000 0.5000000000000000 0.0994890000000000 0.1590619400000000 0.5000000000000000 0.9005110000000001 0.1410281300000000 0.5000000000000000 0.4033048600000000 0.8589718700000000 0.5000000000000000 0.5966951400000000 0.6460952300000000 0.5000000000000000 0.1538658300000000 0.3539047700000000 0.5000000000000000 0.8461341700000000vasp-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 1 3 2 0.000 0.000 0.000