# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b2d7d96e-e241-4a9e-b773-caaa0cd1b1d1/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 Ba2YBr7 / C2/c (15) / materials id 768427](https://mdr.nims.go.jp/datasets/18ca0703-03d8-4927-b083-ceb874284126)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 8Y 88.90600000 11.00000000 PAW_PBE Y_sv 25May2007 56Br 79.90400000 7.00000000 PAW_PBE Br 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 281.170500 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 Ba Y Br 1.0 20.0690322300000012 0.0000000000000000 -0.1305382100000000 0.0000000000000000 13.2760347099999994 0.0000000000000000 -6.2574306599999998 0.0000000000000000 10.2067786599999994 Ba Y Br 16 8 56Direct 0.4232388900000000 0.3205602400000000 0.9426034300000000 0.1175653700000000 0.5586247400000000 0.9935192400000000 0.1175653700000000 0.4413752600000000 0.4935192400000000 0.5767611100000001 0.3205602400000000 0.5573965700000000 0.9232388900000000 0.1794397600000000 0.4426034300000000 0.3824346300000000 0.0586247400000000 0.5064807600000000 0.3824346300000000 0.9413752600000000 0.0064807600000000 0.0767611100000000 0.1794397600000000 0.0573965700000000 0.9232388900000000 0.8205602400000001 0.9426034300000000 0.6175653700000000 0.0586247400000000 0.9935192400000000 0.6175653700000000 0.9413752600000000 0.4935192400000000 0.0767611100000000 0.8205602400000001 0.5573965700000000 0.4232388900000000 0.6794397599999999 0.4426034300000000 0.8824346300000000 0.5586247400000000 0.5064807600000000 0.8824346300000000 0.4413752600000000 0.0064807600000000 0.5767611100000001 0.6794397599999999 0.0573965700000000 0.3254703000000000 0.6551539500000000 0.8228258800000000 0.1745297000000000 0.1551539500000000 0.6771741200000000 0.3254703000000000 0.3448460500000000 0.3228258800000000 0.1745297000000000 0.8448460500000000 0.1771741200000000 0.8254703000000000 0.1551539500000000 0.8228258800000000 0.6745297000000000 0.6551539500000000 0.6771741200000000 0.8254703000000000 0.8448460500000000 0.3228258800000000 0.6745297000000000 0.3448460500000000 0.1771741200000000 0.5794526000000000 0.1931790100000000 0.1906897200000000 0.4355426700000000 0.4660076300000000 0.3149934800000000 0.2674103600000000 0.7015997199999999 0.1520840600000000 0.2055644200000000 0.3403365900000000 0.0591106900000000 0.2756876600000000 0.4862451900000000 0.8850969300000000 0.2674103600000000 0.2984002800000000 0.6520840600000000 0.2055644200000000 0.6596634100000001 0.5591106900000000 0.2243123400000000 0.9862451900000000 0.6149030700000000 0.5754277999999999 0.3051168700000000 0.9125119700000000 0.0794526000000000 0.3068209900000000 0.6906897200000000 0.0754278000000000 0.1948831300000000 0.4125119700000000 0.5679031600000000 0.0878456400000000 0.6705738000000000 0.0644573300000000 0.9660076300000000 0.1850065200000000 0.0679031600000000 0.4121543600000000 0.1705738000000000 0.4320968400000000 0.0878456400000000 0.8294262000000000 0.4355426700000000 0.5339923700000000 0.8149934800000000 0.9320968400000000 0.4121543600000000 0.3294262000000000 0.4245722000000000 0.3051168700000000 0.5874880300000000 0.4205474000000000 0.1931790100000000 0.3093102800000000 0.9245722000000000 0.1948831300000000 0.0874880300000000 0.2756876600000000 0.5137548100000000 0.3850969300000000 0.2944355800000000 0.8403365899999999 0.4408893100000000 0.2325896400000000 0.2015997200000000 0.3479159400000000 0.2243123400000000 0.0137548100000000 0.1149030700000000 0.2944355800000000 0.1596634100000000 0.9408893100000000 0.2325896400000000 0.7984002800000000 0.8479159400000000 0.0644573300000000 0.0339923700000000 0.6850065200000000 0.9205474000000000 0.3068209900000000 0.8093102800000000 0.0794526000000000 0.6931790099999999 0.1906897200000000 0.9355426700000000 0.9660076300000000 0.3149934800000000 0.7674103600000000 0.2015997200000000 0.1520840600000000 0.7055644200000000 0.8403365899999999 0.0591106900000000 0.7756876600000000 0.9862451900000000 0.8850969300000000 0.7674103600000000 0.7984002800000000 0.6520840600000000 0.7055644200000000 0.1596634100000000 0.5591106900000000 0.7243123400000000 0.4862451900000000 0.6149030700000000 0.0754278000000000 0.8051168700000000 0.9125119700000000 0.5794526000000000 0.8068209900000000 0.6906897200000000 0.5754277999999999 0.6948831300000000 0.4125119700000000 0.0679031600000000 0.5878456400000001 0.6705738000000000 0.5644573300000000 0.4660076300000000 0.1850065200000000 0.5679031600000000 0.9121543599999999 0.1705738000000000 0.9320968400000000 0.5878456400000001 0.8294262000000000 0.9355426700000000 0.0339923700000000 0.8149934800000000 0.4320968400000000 0.9121543599999999 0.3294262000000000 0.9245722000000000 0.8051168700000000 0.5874880300000000 0.9205474000000000 0.6931790099999999 0.3093102800000000 0.4245722000000000 0.6948831300000000 0.0874880300000000 0.7756876600000000 0.0137548100000000 0.3850969300000000 0.7944355800000000 0.3403365900000000 0.4408893100000000 0.7325896400000000 0.7015997199999999 0.3479159400000000 0.7243123400000000 0.5137548100000000 0.1149030700000000 0.7944355800000000 0.6596634100000001 0.9408893100000000 0.7325896400000000 0.2984002800000000 0.8479159400000000 0.5644573300000000 0.5339923700000000 0.6850065200000000 0.4205474000000000 0.8068209900000000 0.8093102800000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 281.170500 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 1 2 0.000 0.000 0.000