# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d451c501-fac4-4acf-b44d-73c02299ff3d/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 Tb2Cs3Br9 / R-3c (167) / materials id 669304](https://mdr.nims.go.jp/datasets/ac75680f-e208-4789-89de-0b7404d9e28f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </c></rc>    <rc><c>  18</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  54</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 286.413400     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 Tb Cs Br   1.0    13.5184458099999993    0.0000000000000000    0.0000000000000000    -6.7592229000000001   11.7073174899999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.2280564699999985 Tb Cs Br  12  18  54Direct   0.3333333300000000  0.6666666700000000  0.0170384300000000   0.3333333300000000  0.6666666700000000  0.3162949000000000   0.3333333300000000  0.6666666700000000  0.5170384299999999   0.3333333300000000  0.6666666700000000  0.8162948999999999   0.0000000000000000  0.0000000000000000  0.3503717600000000   0.0000000000000000  0.0000000000000000  0.6496282400000000   0.0000000000000000  0.0000000000000000  0.8503717600000000   0.0000000000000000  0.0000000000000000  0.1496282400000000   0.6666666700000000  0.3333333300000000  0.6837051000000001   0.6666666700000000  0.3333333300000000  0.9829615700000000   0.6666666700000000  0.3333333300000000  0.1837051000000000   0.6666666700000000  0.3333333300000000  0.4829615700000000   0.3294528900000000  0.9961195500000000  0.0833333300000000   0.6666666700000000  0.6705471100000000  0.0833333300000000   0.3372137800000000  0.3372137800000000  0.2500000000000000   0.0038804500000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.6627862200000000  0.2500000000000000   0.6627862200000000  0.0000000000000000  0.2500000000000000   0.9961195500000000  0.3294528900000000  0.4166666700000000   0.3333333300000000  0.0038804500000000  0.4166666700000000   0.0038804500000000  0.6705471100000000  0.5833333300000000   0.6705471100000000  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.9961195500000000  0.5833333300000000   0.3294528900000000  0.3333333300000000  0.5833333300000000   0.6627862200000000  0.6627862200000000  0.7500000000000000   0.0000000000000000  0.3372137800000000  0.7500000000000000   0.6705471100000000  0.0038804500000000  0.9166666700000000   0.3372137800000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.3294528900000000  0.9166666700000000   0.9961195500000000  0.6666666700000000  0.9166666700000000   0.5142643099999999  0.6734686000000000  0.2524214900000000   0.3401352700000000  0.4925376300000000  0.0809118500000000   0.3333333300000000  0.8249433800000000  0.9166666700000000   0.4916100500000000  0.6666666700000000  0.9166666700000000   0.4857356900000000  0.1592042900000000  0.2475785100000000   0.9931980700000000  0.8190690200000000  0.0857548200000000   0.3333333300000000  0.5083899500000000  0.4166666700000000   0.4916100500000000  0.8249433800000000  0.4166666700000000   0.1592042900000000  0.4857356900000000  0.2524214900000000   0.1750566200000000  0.5083899500000000  0.9166666700000000   0.3265314000000000  0.8407957100000000  0.2524214900000000   0.8407957100000000  0.3265314000000000  0.2475785100000000   0.1809309800000000  0.1741290400000000  0.0857548200000000   0.5074623700000001  0.8475976400000000  0.0809118500000000   0.1524023600000000  0.6598647300000000  0.0809118500000000   0.1750566200000000  0.6666666700000000  0.4166666700000000   0.8258709600000000  0.0068019300000000  0.0857548200000000   0.6734686000000000  0.5142643099999999  0.2475785100000000   0.1809309800000000  0.0068019300000000  0.5857548200000000   0.0068019300000000  0.8258709600000000  0.4142451800000000   0.0000000000000000  0.1582767100000000  0.2500000000000000   0.1582767100000000  0.0000000000000000  0.2500000000000000   0.1524023600000000  0.4925376300000000  0.5809118500000000   0.6598647300000000  0.1524023600000000  0.4190881500000000   0.0000000000000000  0.8417232900000000  0.7500000000000000   0.1582767100000000  0.1582767100000000  0.7500000000000000   0.8258709600000000  0.8190690200000000  0.5857548200000000   0.8417232900000000  0.8417232900000000  0.2500000000000000   0.9931980700000000  0.1741290400000000  0.5857548200000000   0.5074623700000001  0.6598647300000000  0.5809118500000000   0.8475976400000000  0.5074623700000001  0.4190881500000000   0.1741290400000000  0.1809309800000000  0.4142451800000000   0.8190690200000000  0.9931980700000000  0.4142451800000000   0.8417232900000000  0.0000000000000000  0.7500000000000000   0.4925376300000000  0.3401352700000000  0.4190881500000000   0.3401352700000000  0.8475976400000000  0.5809118500000000   0.8475976400000000  0.3401352700000000  0.9190881500000000   0.6734686000000000  0.1592042900000000  0.7475785100000000   0.6666666700000000  0.4916100500000000  0.5833333300000000   0.8249433800000000  0.3333333300000000  0.5833333300000000   0.8190690200000000  0.8258709600000000  0.9142451800000000   0.3265314000000000  0.4857356900000000  0.7524214900000000   0.6666666700000000  0.1750566200000000  0.0833333300000000   0.8249433800000000  0.4916100500000000  0.0833333300000000   0.4925376300000000  0.1524023600000000  0.9190881500000000   0.5083899500000000  0.1750566200000000  0.5833333300000000   0.6598647300000000  0.5074623700000001  0.9190881500000000   0.1741290400000000  0.9931980700000000  0.9142451800000000   0.5142643099999999  0.8407957100000000  0.7524214900000000   0.8407957100000000  0.5142643099999999  0.7475785100000000   0.4857356900000000  0.3265314000000000  0.7475785100000000   0.5083899500000000  0.3333333300000000  0.0833333300000000   0.1592042900000000  0.6734686000000000  0.7524214900000000   0.0068019300000000  0.1809309800000000  0.9142451800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 286.413400     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     2     1 0.000 0.000 0.000