# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6a95c314-9ccf-4f31-8c97-6388082983b9/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 Ta7BiO19 / P6_322 (182) / materials id 867839](https://mdr.nims.go.jp/datasets/90201a79-f8fc-4e34-9ac3-58543809d287)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  14</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>   2</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  38</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>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 Ta Bi O   1.0     6.2272929899999996    0.0000000000000000    0.0000000000000000    -3.1136465000000002    5.3929939200000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.1334458100000013 Ta Bi O  14   2  38Direct   0.3614516700000000  0.3596720700000000  0.9057205400000000   0.3596720700000000  0.3614516700000000  0.0942794600000000   0.6403279300000000  0.6385483300000000  0.5942794600000000   0.6385483300000000  0.6403279300000000  0.4057205400000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.6403279300000000  0.0017796100000000  0.9057205400000000   0.6385483300000000  0.9982203900000000  0.0942794600000000   0.3596720700000000  0.9982203900000000  0.4057205400000000   0.3614516700000000  0.0017796100000000  0.5942794600000000   0.0017796100000000  0.3614516700000000  0.4057205400000000   0.9982203900000000  0.3596720700000000  0.5942794600000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.9982203900000000  0.6385483300000000  0.9057205400000000   0.0017796100000000  0.6403279300000000  0.0942794600000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.2452480100000000  0.2475003000000000  0.5964385000000000   0.2475003000000000  0.2452480100000000  0.4035615000000000   0.3977495800000000  0.3977495800000000  0.0000000000000000   0.4303808600000000  0.3830699200000000  0.8064155800000000   0.3830699200000000  0.4303808600000000  0.1935844200000000   0.5696191400000000  0.6169300799999999  0.3064155800000000   0.6169300799999999  0.5696191400000000  0.6935844200000000   0.6022504200000001  0.6022504200000001  0.5000000000000000   0.7524997000000000  0.7547519900000000  0.9035615000000000   0.7547519900000000  0.7524997000000000  0.0964385000000000   0.3333333300000000  0.6666666700000000  0.8860334300000000   0.3333333300000000  0.6666666700000000  0.4092382600000000   0.3333333300000000  0.6666666700000000  0.6139665700000000   0.3333333300000000  0.6666666700000000  0.0907617400000000   0.7524997000000000  0.9977477100000000  0.5964385000000000   0.7547519900000000  0.0022522900000000  0.4035615000000000   0.6022504200000001  0.0000000000000000  0.0000000000000000   0.6169300799999999  0.0473109500000000  0.8064155800000000   0.5696191400000000  0.9526890500000000  0.1935844200000000   0.0022522900000000  0.2475003000000000  0.9035615000000000   0.9977477100000000  0.2452480100000000  0.0964385000000000   0.3830699200000000  0.9526890500000000  0.3064155800000000   0.4303808600000000  0.0473109500000000  0.6935844200000000   0.3977495800000000  0.0000000000000000  0.5000000000000000   0.2452480100000000  0.9977477100000000  0.9035615000000000   0.2475003000000000  0.0022522900000000  0.0964385000000000   0.0000000000000000  0.3977495800000000  0.5000000000000000   0.9526890500000000  0.3830699200000000  0.6935844200000000   0.0473109500000000  0.4303808600000000  0.3064155800000000   0.6666666700000000  0.3333333300000000  0.3860334300000000   0.6666666700000000  0.3333333300000000  0.5907617400000000   0.6666666700000000  0.3333333300000000  0.9092382600000000   0.6666666700000000  0.3333333300000000  0.1139665700000000   0.9526890500000000  0.5696191400000000  0.8064155800000000   0.0473109500000000  0.6169300799999999  0.1935844200000000   0.0000000000000000  0.6022504200000001  0.0000000000000000   0.0022522900000000  0.7547519900000000  0.5964385000000000   0.9977477100000000  0.7524997000000000  0.4035615000000000vasp-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     4     4     1 0.000 0.000 0.000