# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/74051af5-bc23-4f09-82ca-7c442b81110d/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 KBi6BrO9 / Ia-3d (230) / materials id 555393](https://mdr.nims.go.jp/datasets/3473cc55-9f42-4581-b4ae-1271e9d75960)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 1 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16K 39.09800000 7.00000000 PAW_PBE K_pv 17Jan2003 96Bi 208.98000000 5.00000000 PAW_PBE Bi 08Apr2002 16Br 79.90400000 7.00000000 PAW_PBE Br 06Sep2000 144O 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 K Bi Br O 1.0 17.1633059299999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 17.1633059299999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 17.1633059299999999 K Bi Br O 16 96 16 144Direct 0.7500000000000000 0.7500000000000000 0.2500000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.2500000000000000 0.2500000000000000 0.2500000000000000 0.7500000000000000 0.2500000000000000 0.2500000000000000 0.2500000000000000 0.7500000000000000 0.2500000000000000 0.2500000000000000 0.2500000000000000 0.7500000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.7500000000000000 0.7500000000000000 0.7500000000000000 0.2500000000000000 0.7500000000000000 0.7500000000000000 0.7500000000000000 0.2500000000000000 0.7500000000000000 0.7649369800000000 0.5000000000000000 0.2500000000000000 0.1075671200000000 0.1250000000000000 0.8575671200000000 0.2500000000000000 0.9850630200000000 0.5000000000000000 0.2649369800000000 0.5000000000000000 0.2500000000000000 0.2500000000000000 0.4850630200000000 0.5000000000000000 0.1424328800000000 0.3924328800000000 0.1250000000000000 0.3575671200000000 0.3924328800000000 0.8750000000000000 0.2350630200000000 0.0000000000000000 0.2500000000000000 0.3575671200000000 0.8924328800000000 0.1250000000000000 0.3750000000000000 0.6424328800000000 0.3924328800000000 0.1424328800000000 0.6075671200000000 0.3750000000000000 0.2500000000000000 0.5149369800000000 0.0000000000000000 0.2500000000000000 0.0149369800000000 0.0000000000000000 0.0000000000000000 0.2500000000000000 0.5149369800000000 0.0000000000000000 0.2500000000000000 0.2350630200000000 0.3924328800000000 0.8750000000000000 0.3575671200000000 0.0000000000000000 0.2500000000000000 0.7350630200000000 0.5000000000000000 0.2500000000000000 0.2649369800000000 0.3750000000000000 0.1424328800000000 0.6075671200000000 0.3924328800000000 0.1250000000000000 0.1424328800000000 0.0149369800000000 0.0000000000000000 0.2500000000000000 0.1075671200000000 0.6250000000000000 0.1424328800000000 0.2500000000000000 0.2350630200000000 0.0000000000000000 0.2500000000000000 0.7350630200000000 0.0000000000000000 0.1250000000000000 0.1424328800000000 0.3924328800000000 0.6424328800000000 0.3924328800000000 0.3750000000000000 0.2500000000000000 0.7649369800000000 0.5000000000000000 0.7350630200000000 0.0000000000000000 0.2500000000000000 0.1075671200000000 0.3750000000000000 0.3575671200000000 0.6250000000000000 0.1424328800000000 0.1075671200000000 0.1250000000000000 0.8575671200000000 0.1075671200000000 0.4850630200000000 0.5000000000000000 0.2500000000000000 0.9850630200000000 0.5000000000000000 0.2500000000000000 0.5000000000000000 0.2500000000000000 0.4850630200000000 0.1424328800000000 0.1075671200000000 0.6250000000000000 0.8750000000000000 0.3575671200000000 0.3924328800000000 0.1250000000000000 0.3575671200000000 0.8924328800000000 0.3924328800000000 0.3750000000000000 0.6424328800000000 0.5149369800000000 0.0000000000000000 0.2500000000000000 0.3575671200000000 0.1075671200000000 0.3750000000000000 0.2500000000000000 0.2649369800000000 0.5000000000000000 0.6075671200000000 0.3750000000000000 0.1424328800000000 0.5000000000000000 0.2500000000000000 0.9850630200000000 0.5000000000000000 0.2500000000000000 0.7649369800000000 0.3750000000000000 0.3575671200000000 0.1075671200000000 0.8924328800000000 0.1250000000000000 0.3575671200000000 0.0000000000000000 0.2500000000000000 0.0149369800000000 0.8575671200000000 0.1075671200000000 0.1250000000000000 0.2649369800000000 0.0000000000000000 0.7500000000000000 0.6075671200000000 0.6250000000000000 0.3575671200000000 0.7500000000000000 0.4850630200000000 0.0000000000000000 0.7649369800000000 0.0000000000000000 0.7500000000000000 0.7500000000000000 0.9850630200000000 0.0000000000000000 0.6424328800000000 0.8924328800000000 0.6250000000000000 0.8575671200000000 0.8924328800000000 0.3750000000000000 0.7350630200000000 0.5000000000000000 0.7500000000000000 0.8575671200000000 0.3924328800000000 0.6250000000000000 0.8750000000000000 0.1424328800000000 0.8924328800000000 0.6424328800000000 0.1075671200000000 0.8750000000000000 0.7500000000000000 0.0149369800000000 0.5000000000000000 0.7500000000000000 0.5149369800000000 0.5000000000000000 0.5000000000000000 0.7500000000000000 0.0149369800000000 0.5000000000000000 0.7500000000000000 0.7350630200000000 0.8924328800000000 0.3750000000000000 0.8575671200000000 0.5000000000000000 0.7500000000000000 0.2350630200000000 0.0000000000000000 0.7500000000000000 0.7649369800000000 0.8750000000000000 0.6424328800000000 0.1075671200000000 0.8924328800000000 0.6250000000000000 0.6424328800000000 0.5149369800000000 0.5000000000000000 0.7500000000000000 0.6075671200000000 0.1250000000000000 0.6424328800000000 0.7500000000000000 0.7350630200000000 0.5000000000000000 0.7500000000000000 0.2350630200000000 0.5000000000000000 0.6250000000000000 0.6424328800000000 0.8924328800000000 0.1424328800000000 0.8924328800000000 0.8750000000000000 0.7500000000000000 0.2649369800000000 0.0000000000000000 0.2350630200000000 0.5000000000000000 0.7500000000000000 0.6075671200000000 0.8750000000000000 0.8575671200000000 0.1250000000000000 0.6424328800000000 0.6075671200000000 0.6250000000000000 0.3575671200000000 0.6075671200000000 0.9850630200000000 0.0000000000000000 0.7500000000000000 0.4850630200000000 0.0000000000000000 0.7500000000000000 0.0000000000000000 0.7500000000000000 0.9850630200000000 0.6424328800000000 0.6075671200000000 0.1250000000000000 0.3750000000000000 0.8575671200000000 0.8924328800000000 0.6250000000000000 0.8575671200000000 0.3924328800000000 0.8924328800000000 0.8750000000000000 0.1424328800000000 0.0149369800000000 0.5000000000000000 0.7500000000000000 0.8575671200000000 0.6075671200000000 0.8750000000000000 0.7500000000000000 0.7649369800000000 0.0000000000000000 0.1075671200000000 0.8750000000000000 0.6424328800000000 0.0000000000000000 0.7500000000000000 0.4850630200000000 0.0000000000000000 0.7500000000000000 0.2649369800000000 0.8750000000000000 0.8575671200000000 0.6075671200000000 0.3924328800000000 0.6250000000000000 0.8575671200000000 0.5000000000000000 0.7500000000000000 0.5149369800000000 0.3575671200000000 0.6075671200000000 0.6250000000000000 0.1250000000000000 0.1250000000000000 0.1250000000000000 0.6250000000000000 0.3750000000000000 0.8750000000000000 0.3750000000000000 0.3750000000000000 0.3750000000000000 0.6250000000000000 0.1250000000000000 0.3750000000000000 0.8750000000000000 0.6250000000000000 0.3750000000000000 0.8750000000000000 0.3750000000000000 0.1250000000000000 0.3750000000000000 0.6250000000000000 0.1250000000000000 0.1250000000000000 0.3750000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 0.8750000000000000 0.3750000000000000 0.8750000000000000 0.8750000000000000 0.8750000000000000 0.1250000000000000 0.6250000000000000 0.8750000000000000 0.3750000000000000 0.1250000000000000 0.8750000000000000 0.3750000000000000 0.8750000000000000 0.6250000000000000 0.8750000000000000 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.8750000000000000 0.1250000000000000 0.0010886500000000 0.6508450700000000 0.0618186900000000 0.4381813100000000 0.0010886500000000 0.3491549300000000 0.0991549300000000 0.2489113500000000 0.3118186900000000 0.8750000000000000 0.2694788100000000 0.4805211900000000 0.3118186900000000 0.5991549300000000 0.7510886500000000 0.0618186900000000 0.4989113500000000 0.1508450700000000 0.0618186900000000 0.9989113500000000 0.8491549300000000 0.7305211899999999 0.4805211900000000 0.3750000000000000 0.5991549300000000 0.7510886500000000 0.3118186900000000 0.9008450700000000 0.7489113500000000 0.1881813100000000 0.7694788100000001 0.0194788100000000 0.1250000000000000 0.1881813100000000 0.0991549300000000 0.7510886500000000 0.0991549300000000 0.7510886500000000 0.1881813100000000 0.2694788100000000 0.0194788100000000 0.3750000000000000 0.4381813100000000 0.5010886500000000 0.6508450700000000 0.1881813100000000 0.4008450700000000 0.2510886500000000 0.4008450700000000 0.7489113500000000 0.3118186900000000 0.2489113500000000 0.1881813100000000 0.5991549300000000 0.5010886500000000 0.3491549300000000 0.0618186900000000 0.7510886500000000 0.1881813100000000 0.0991549300000000 0.6508450700000000 0.0618186900000000 0.0010886500000000 0.1508450700000000 0.4381813100000000 0.9989113500000000 0.3750000000000000 0.2694788100000000 0.0194788100000000 0.7489113500000000 0.3118186900000000 0.4008450700000000 0.0618186900000000 0.5010886500000000 0.3491549300000000 0.1508450700000000 0.0618186900000000 0.4989113500000000 0.0194788100000000 0.1250000000000000 0.7694788100000001 0.9989113500000000 0.8491549300000000 0.0618186900000000 0.1250000000000000 0.2305211900000000 0.4805211900000000 0.6508450700000000 0.4381813100000000 0.5010886500000000 0.2694788100000000 0.4805211900000000 0.8750000000000000 0.2510886500000000 0.3118186900000000 0.9008450700000000 0.2694788100000000 0.9805211900000000 0.1250000000000000 0.4008450700000000 0.2510886500000000 0.1881813100000000 0.1881813100000000 0.5991549300000000 0.2489113500000000 0.8491549300000000 0.0618186900000000 0.9989113500000000 0.1881813100000000 0.9008450700000000 0.7489113500000000 0.4381813100000000 0.9989113500000000 0.1508450700000000 0.3750000000000000 0.2305211900000000 0.5194788100000001 0.3491549300000000 0.4381813100000000 0.0010886500000000 0.4805211900000000 0.3750000000000000 0.7305211899999999 0.0010886500000000 0.3491549300000000 0.4381813100000000 0.6250000000000000 0.2305211900000000 0.0194788100000000 0.9989113500000000 0.1508450700000000 0.4381813100000000 0.9008450700000000 0.2510886500000000 0.3118186900000000 0.2489113500000000 0.3118186900000000 0.0991549300000000 0.0194788100000000 0.3750000000000000 0.2694788100000000 0.4989113500000000 0.8491549300000000 0.4381813100000000 0.3118186900000000 0.0991549300000000 0.2489113500000000 0.4381813100000000 0.4989113500000000 0.8491549300000000 0.3118186900000000 0.9008450700000000 0.2510886500000000 0.8491549300000000 0.4381813100000000 0.4989113500000000 0.7510886500000000 0.3118186900000000 0.5991549300000000 0.2305211900000000 0.0194788100000000 0.6250000000000000 0.3491549300000000 0.0618186900000000 0.5010886500000000 0.1250000000000000 0.7694788100000001 0.0194788100000000 0.5010886500000000 0.6508450700000000 0.4381813100000000 0.3118186900000000 0.4008450700000000 0.7489113500000000 0.2305211900000000 0.4805211900000000 0.1250000000000000 0.0194788100000000 0.6250000000000000 0.2305211900000000 0.9805211900000000 0.1250000000000000 0.2694788100000000 0.1250000000000000 0.2694788100000000 0.9805211900000000 0.3750000000000000 0.7305211899999999 0.4805211900000000 0.5991549300000000 0.2489113500000000 0.1881813100000000 0.4805211900000000 0.8750000000000000 0.2694788100000000 0.5194788100000001 0.3750000000000000 0.2305211900000000 0.0618186900000000 0.0010886500000000 0.6508450700000000 0.4805211900000000 0.1250000000000000 0.2305211900000000 0.7489113500000000 0.1881813100000000 0.9008450700000000 0.4989113500000000 0.1508450700000000 0.0618186900000000 0.2510886500000000 0.1881813100000000 0.4008450700000000 0.2305211900000000 0.5194788100000001 0.3750000000000000 0.5010886500000000 0.1508450700000000 0.5618186900000000 0.9381813100000000 0.5010886500000000 0.8491549300000000 0.5991549300000000 0.7489113500000000 0.8118186900000000 0.3750000000000000 0.7694788100000001 0.9805211900000000 0.8118186900000000 0.0991549300000000 0.2510886500000000 0.5618186900000000 0.9989113500000000 0.6508450700000000 0.5618186900000000 0.4989113500000000 0.3491549300000000 0.2305211900000000 0.9805211900000000 0.8750000000000000 0.0991549300000000 0.2510886500000000 0.8118186900000000 0.4008450700000000 0.2489113500000000 0.6881813100000000 0.2694788100000000 0.5194788100000001 0.6250000000000000 0.6881813100000000 0.5991549300000000 0.2510886500000000 0.5991549300000000 0.2510886500000000 0.6881813100000000 0.7694788100000001 0.5194788100000001 0.8750000000000000 0.9381813100000000 0.0010886500000000 0.1508450700000000 0.6881813100000000 0.9008450700000000 0.7510886500000000 0.9008450700000000 0.2489113500000000 0.8118186900000000 0.7489113500000000 0.6881813100000000 0.0991549300000000 0.0010886500000000 0.8491549300000000 0.5618186900000000 0.2510886500000000 0.6881813100000000 0.5991549300000000 0.1508450700000000 0.5618186900000000 0.5010886500000000 0.6508450700000000 0.9381813100000000 0.4989113500000000 0.8750000000000000 0.7694788100000001 0.5194788100000001 0.2489113500000000 0.8118186900000000 0.9008450700000000 0.5618186900000000 0.0010886500000000 0.8491549300000000 0.6508450700000000 0.5618186900000000 0.9989113500000000 0.5194788100000001 0.6250000000000000 0.2694788100000000 0.4989113500000000 0.3491549300000000 0.5618186900000000 0.6250000000000000 0.7305211899999999 0.9805211900000000 0.1508450700000000 0.9381813100000000 0.0010886500000000 0.7694788100000001 0.9805211900000000 0.3750000000000000 0.7510886500000000 0.8118186900000000 0.4008450700000000 0.7694788100000001 0.4805211900000000 0.6250000000000000 0.9008450700000000 0.7510886500000000 0.6881813100000000 0.6881813100000000 0.0991549300000000 0.7489113500000000 0.3491549300000000 0.5618186900000000 0.4989113500000000 0.6881813100000000 0.4008450700000000 0.2489113500000000 0.9381813100000000 0.4989113500000000 0.6508450700000000 0.8750000000000000 0.7305211899999999 0.0194788100000000 0.8491549300000000 0.9381813100000000 0.5010886500000000 0.9805211900000000 0.8750000000000000 0.2305211900000000 0.5010886500000000 0.8491549300000000 0.9381813100000000 0.1250000000000000 0.7305211899999999 0.5194788100000001 0.4989113500000000 0.6508450700000000 0.9381813100000000 0.4008450700000000 0.7510886500000000 0.8118186900000000 0.7489113500000000 0.8118186900000000 0.5991549300000000 0.5194788100000001 0.8750000000000000 0.7694788100000001 0.9989113500000000 0.3491549300000000 0.9381813100000000 0.8118186900000000 0.5991549300000000 0.7489113500000000 0.9381813100000000 0.9989113500000000 0.3491549300000000 0.8118186900000000 0.4008450700000000 0.7510886500000000 0.3491549300000000 0.9381813100000000 0.9989113500000000 0.2510886500000000 0.8118186900000000 0.0991549300000000 0.7305211899999999 0.5194788100000001 0.1250000000000000 0.8491549300000000 0.5618186900000000 0.0010886500000000 0.6250000000000000 0.2694788100000000 0.5194788100000001 0.0010886500000000 0.1508450700000000 0.9381813100000000 0.8118186900000000 0.9008450700000000 0.2489113500000000 0.7305211899999999 0.9805211900000000 0.6250000000000000 0.5194788100000001 0.1250000000000000 0.7305211899999999 0.4805211900000000 0.6250000000000000 0.7694788100000001 0.6250000000000000 0.7694788100000001 0.4805211900000000 0.8750000000000000 0.2305211900000000 0.9805211900000000 0.0991549300000000 0.7489113500000000 0.6881813100000000 0.9805211900000000 0.3750000000000000 0.7694788100000001 0.0194788100000000 0.8750000000000000 0.7305211899999999 0.5618186900000000 0.5010886500000000 0.1508450700000000 0.9805211900000000 0.6250000000000000 0.7305211899999999 0.2489113500000000 0.6881813100000000 0.4008450700000000 0.9989113500000000 0.6508450700000000 0.5618186900000000 0.7510886500000000 0.6881813100000000 0.9008450700000000 0.7305211899999999 0.0194788100000000 0.8750000000000000vasp-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 1 1 0.000 0.000 0.000