# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/711e1c6b-e337-44dd-b3b6-2d3d912ec75e/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 Ba7B4S13 / C2/c (15) / materials id 562764](https://mdr.nims.go.jp/datasets/40b1e9e0-b973-4ded-95e0-db44f72949e3)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 1 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 28Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 16B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 52S 32.06600000 6.00000000 PAW_PBE S 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 414.198200 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 B S 1.0 10.0759063700000002 0.0000000000000000 -0.0099931300000000 0.0000000000000000 23.8655062899999990 0.0000000000000000 -0.0187333700000000 0.0000000000000000 10.0832200499999995 Ba B S 28 16 52Direct 0.5000000000000000 0.4919531100000000 0.2500000000000000 0.0000000000000000 0.0080468900000000 0.7500000000000000 0.7200057900000000 0.1747134400000000 0.8558653400000000 0.5000000000000000 0.0028568900000000 0.7500000000000000 0.7799942100000000 0.3252865600000000 0.1441346600000000 0.0000000000000000 0.4971431100000000 0.2500000000000000 0.6058391200000000 0.3276872200000000 0.5305229000000000 0.3941608800000000 0.3276872200000000 0.9694771000000000 0.5000000000000000 0.1677221800000000 0.2500000000000000 0.8941608800000000 0.1723127800000000 0.4694771000000000 0.0000000000000000 0.3322778200000000 0.7500000000000000 0.1058391200000000 0.1723127800000000 0.0305229000000000 0.2200057900000000 0.3252865600000000 0.3558653400000000 0.2799942100000000 0.1747134400000000 0.6441346600000000 0.0000000000000000 0.9919531100000000 0.2500000000000000 0.5000000000000000 0.5080468899999999 0.7500000000000000 0.2200057900000000 0.6747134400000000 0.8558653400000000 0.0000000000000000 0.5028568900000000 0.7500000000000000 0.2799942100000000 0.8252865600000000 0.1441346600000000 0.5000000000000000 0.9971431100000000 0.2500000000000000 0.1058391200000000 0.8276872200000001 0.5305229000000000 0.8941608800000000 0.8276872200000001 0.9694771000000000 0.0000000000000000 0.6677221799999999 0.2500000000000000 0.3941608800000000 0.6723127799999999 0.4694771000000000 0.5000000000000000 0.8322778200000001 0.7500000000000000 0.6058391200000000 0.6723127799999999 0.0305229000000000 0.7200057900000000 0.8252865600000000 0.3558653400000000 0.7799942100000000 0.6747134400000000 0.6441346600000000 0.8187674000000000 0.1122591800000000 0.1496456900000000 0.9005188200000001 0.3831944400000000 0.4335638500000000 0.0994811800000000 0.3831944400000000 0.0664361500000000 0.5994811799999999 0.1168055600000000 0.5664361500000000 0.1812326000000000 0.1122591800000000 0.3503543100000000 0.3187674000000000 0.3877408200000000 0.6496456900000001 0.4005188200000000 0.1168055600000000 0.9335638500000000 0.6812326000000000 0.3877408200000000 0.8503543099999999 0.3187674000000000 0.6122591800000000 0.1496456900000000 0.4005188200000000 0.8831944400000000 0.4335638500000000 0.5994811799999999 0.8831944400000000 0.0664361500000000 0.0994811800000000 0.6168055600000000 0.5664361500000000 0.6812326000000000 0.6122591800000000 0.3503543100000000 0.8187674000000000 0.8877408200000000 0.6496456900000001 0.9005188200000001 0.6168055600000000 0.9335638500000000 0.1812326000000000 0.8877408200000000 0.8503543099999999 0.8124214900000000 0.1899143800000000 0.1528849700000000 0.1875785100000000 0.1899143800000000 0.3471150300000000 0.7558104100000000 0.0769476600000000 0.2952499600000000 0.5456789100000000 0.0818733100000000 0.9999894900000000 0.6875785100000000 0.3100856200000000 0.8471150300000000 0.9543210900000000 0.4181266900000000 0.0000105100000000 0.2558104100000000 0.4230523400000000 0.7952499600000000 0.0000000000000000 0.2046789600000000 0.7500000000000000 0.1009178700000000 0.0757825100000000 0.4863836300000000 0.6009178700000000 0.4242174900000000 0.9863836300000000 0.7357988900000000 0.0801021600000000 0.6466592500000000 0.3124214900000000 0.3100856200000000 0.6528849700000000 0.0456789100000000 0.4181266900000000 0.4999894900000000 0.2441895900000000 0.0769476600000000 0.2047500400000000 0.7441895900000000 0.4230523400000000 0.7047500400000000 0.8990821300000000 0.0757825100000000 0.0136163700000000 0.2642011100000000 0.0801021600000000 0.8533407500000000 0.5000000000000000 0.2953210400000000 0.2500000000000000 0.7642011100000000 0.4198978400000000 0.3533407500000000 0.5976700600000000 0.1941507000000000 0.5611623400000000 0.4023299400000000 0.1941507000000000 0.9388376600000000 0.0976700600000000 0.3058493000000000 0.0611623400000000 0.3990821300000000 0.4242174900000000 0.5136163700000000 0.2357988900000000 0.4198978400000000 0.1466592500000000 0.9023299400000000 0.3058493000000000 0.4388376600000000 0.4543210900000000 0.0818733100000000 0.5000105100000001 0.3124214900000000 0.6899143800000000 0.1528849700000000 0.6875785100000000 0.6899143800000000 0.3471150300000000 0.2558104100000000 0.5769476600000000 0.2952499600000000 0.0456789100000000 0.5818733100000000 0.9999894900000000 0.1875785100000000 0.8100856200000000 0.8471150300000000 0.4543210900000000 0.9181266900000000 0.0000105100000000 0.7558104100000000 0.9230523400000000 0.7952499600000000 0.5000000000000000 0.7046789600000001 0.7500000000000000 0.6009178700000000 0.5757825100000000 0.4863836300000000 0.1009178700000000 0.9242174900000000 0.9863836300000000 0.2357988900000000 0.5801021600000000 0.6466592500000000 0.8124214900000000 0.8100856200000000 0.6528849700000000 0.5456789100000000 0.9181266900000000 0.4999894900000000 0.7441895900000000 0.5769476600000000 0.2047500400000000 0.2441895900000000 0.9230523400000000 0.7047500400000000 0.3990821300000000 0.5757825100000000 0.0136163700000000 0.7642011100000000 0.5801021600000000 0.8533407500000000 0.0000000000000000 0.7953210400000000 0.2500000000000000 0.2642011100000000 0.9198978400000000 0.3533407500000000 0.0976700600000000 0.6941507000000000 0.5611623400000000 0.9023299400000000 0.6941507000000000 0.9388376600000000 0.5976700600000000 0.8058493000000000 0.0611623400000000 0.8990821300000000 0.9242174900000000 0.5136163700000000 0.7357988900000000 0.9198978400000000 0.1466592500000000 0.4023299400000000 0.8058493000000000 0.4388376600000000 0.9543210900000000 0.5818733100000000 0.5000105100000001vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 414.198200 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 1 2 0.000 0.000 0.000