# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6ede906f-5d1c-4c8e-9155-d77d083ed53f/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 Ta3Br7 / Cmce (64) / materials id 29412](https://mdr.nims.go.jp/datasets/4027d33d-8d7c-4d8f-a155-3944bfe11b77)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 290.767100     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 Br Ta   1.0    14.0568620299999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.3831974099999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.5004879100000004 Br Ta  56  24Direct   0.2500000000000000  0.6397105300000000  0.2500000000000000   0.2500000000000000  0.3602894700000000  0.7500000000000000   0.7500000000000000  0.3602894700000000  0.7500000000000000   0.7500000000000000  0.6397105300000000  0.2500000000000000   0.3744782200000000  0.7324912500000000  0.4857679600000000   0.6255217800000000  0.7675087500000000  0.9857679600000000   0.6255217800000000  0.2324912500000000  0.0142320400000000   0.3744782200000000  0.2675087500000000  0.5142320400000000   0.6255217800000000  0.2675087500000000  0.5142320400000000   0.3744782200000000  0.2324912500000000  0.0142320400000000   0.3744782200000000  0.7675087500000000  0.9857679600000000   0.6255217800000000  0.7324912500000000  0.4857679600000000   0.5000000000000000  0.6399646800000001  0.2302819900000000   0.5000000000000000  0.8600353199999999  0.7302819899999999   0.5000000000000000  0.1399646800000000  0.2697180100000000   0.5000000000000000  0.3600353200000000  0.7697180100000001   0.7551648900000000  0.5000000000000000  0.5000000000000000   0.7448351100000000  0.5000000000000000  0.0000000000000000   0.2448351100000000  0.5000000000000000  0.5000000000000000   0.2551648900000000  0.5000000000000000  0.0000000000000000   0.6248300800000000  0.4057209500000000  0.2524667300000000   0.8751699200000000  0.5942790499999999  0.7524667300000000   0.8751699200000000  0.4057209500000000  0.2475332700000000   0.6248300800000000  0.5942790499999999  0.7475332700000000   0.3751699200000000  0.5942790499999999  0.7475332700000000   0.1248300800000000  0.4057209500000000  0.2475332700000000   0.1248300800000000  0.5942790499999999  0.7524667300000000   0.3751699200000000  0.4057209500000000  0.2524667300000000   0.7500000000000000  0.1397105300000000  0.2500000000000000   0.7500000000000000  0.8602894700000000  0.7500000000000000   0.2500000000000000  0.8602894700000000  0.7500000000000000   0.2500000000000000  0.1397105300000000  0.2500000000000000   0.8744782200000000  0.2324912500000000  0.4857679600000000   0.1255217800000000  0.2675087500000000  0.9857679600000000   0.1255217800000000  0.7324912500000000  0.0142320400000000   0.8744782200000000  0.7675087500000000  0.5142320400000000   0.1255217800000000  0.7675087500000000  0.5142320400000000   0.8744782200000000  0.7324912500000000  0.0142320400000000   0.8744782200000000  0.2675087500000000  0.9857679600000000   0.1255217800000000  0.2324912500000000  0.4857679600000000   0.0000000000000000  0.1399646800000000  0.2302819900000000   0.0000000000000000  0.3600353200000000  0.7302819899999999   0.0000000000000000  0.6399646800000001  0.2697180100000000   0.0000000000000000  0.8600353199999999  0.7697180100000001   0.2551648900000000  0.0000000000000000  0.5000000000000000   0.2448351100000000  0.0000000000000000  0.0000000000000000   0.7448351100000000  0.0000000000000000  0.5000000000000000   0.7551648900000000  0.0000000000000000  0.0000000000000000   0.1248300800000000  0.9057209500000000  0.2524667300000000   0.3751699200000000  0.0942790500000000  0.7524667300000000   0.3751699200000000  0.9057209500000000  0.2475332700000000   0.1248300800000000  0.0942790500000000  0.7475332700000000   0.8751699200000000  0.0942790500000000  0.7475332700000000   0.6248300800000000  0.9057209500000000  0.2475332700000000   0.6248300800000000  0.0942790500000000  0.7524667300000000   0.8751699200000000  0.9057209500000000  0.2524667300000000   0.5000000000000000  0.6239830000000000  0.5885459900000001   0.5000000000000000  0.8760170000000000  0.0885459900000000   0.5000000000000000  0.1239830000000000  0.9114540100000000   0.5000000000000000  0.3760170000000000  0.4114540100000000   0.3953469300000000  0.5570194600000000  0.3913007300000000   0.1046530700000000  0.4429805400000000  0.8913007300000000   0.1046530700000000  0.5570194600000000  0.1086992700000000   0.3953469300000000  0.4429805400000000  0.6086992700000000   0.6046530700000000  0.4429805400000000  0.6086992700000000   0.8953469300000000  0.5570194600000000  0.1086992700000000   0.8953469300000000  0.4429805400000000  0.8913007300000000   0.6046530700000000  0.5570194600000000  0.3913007300000000   0.0000000000000000  0.1239830000000000  0.5885459900000001   0.0000000000000000  0.3760170000000000  0.0885459900000000   0.0000000000000000  0.6239830000000000  0.9114540100000000   0.0000000000000000  0.8760170000000000  0.4114540100000000   0.8953469300000000  0.0570194600000000  0.3913007300000000   0.6046530700000000  0.9429805400000000  0.8913007300000000   0.6046530700000000  0.0570194600000000  0.1086992700000000   0.8953469300000000  0.9429805400000000  0.6086992700000000   0.1046530700000000  0.9429805400000000  0.6086992700000000   0.3953469300000000  0.0570194600000000  0.1086992700000000   0.3953469300000000  0.9429805400000000  0.8913007300000000   0.1046530700000000  0.0570194600000000  0.3913007300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 290.767100     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