# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8abef95d-460f-47ad-9bcd-63cc40e34758/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 Tl3PdBr5 / Pbca (61) / materials id 31287](https://mdr.nims.go.jp/datasets/ef6f233e-0afd-4900-8003-0f92ad58c908)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>    <rc><c>  48</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 326.202500     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 Pd Tl   1.0     7.5943547599999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.5701931100000017    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.8471241999999997 Br Pd Tl  40   8  24Direct   0.0850193800000000  0.7075659999999999  0.4757198900000000   0.5850193800000000  0.7924340000000000  0.5242801100000001   0.9149806200000000  0.2075660000000000  0.0242801100000000   0.4149806200000000  0.2924340000000000  0.9757198900000000   0.9149806200000000  0.2924340000000000  0.5242801100000001   0.4149806200000000  0.2075660000000000  0.4757198900000000   0.0850193800000000  0.7924340000000000  0.9757198900000000   0.5850193800000000  0.7075659999999999  0.0242801100000000   0.8011481900000000  0.5500032600000000  0.5367138000000000   0.3011481900000000  0.9499967400000000  0.4632862000000000   0.1988518100000000  0.0500032600000000  0.9632862000000000   0.6988518100000001  0.4499967400000000  0.0367138000000000   0.1988518100000000  0.4499967400000000  0.4632862000000000   0.6988518100000001  0.0500032600000000  0.5367138000000000   0.8011481900000000  0.9499967400000000  0.0367138000000000   0.3011481900000000  0.5500032600000000  0.9632862000000000   0.8166755400000000  0.7344697700000000  0.3134079800000000   0.3166755400000000  0.7655302300000000  0.6865920200000000   0.1833244600000000  0.2344697700000000  0.1865920200000000   0.6833244600000000  0.2655302300000000  0.8134079800000000   0.1833244600000000  0.2655302300000000  0.6865920200000000   0.6833244600000000  0.2344697700000000  0.3134079800000000   0.8166755400000000  0.7655302300000000  0.8134079800000000   0.3166755400000000  0.7344697700000000  0.1865920200000000   0.5294501600000000  0.5953288999999999  0.3808548800000000   0.0294501600000000  0.9046711000000001  0.6191451200000000   0.4705498400000000  0.0953289000000000  0.1191451200000000   0.9705498400000000  0.4046711000000000  0.8808548800000000   0.4705498400000000  0.4046711000000000  0.6191451200000000   0.9705498400000000  0.0953289000000000  0.3808548800000000   0.5294501600000000  0.9046711000000001  0.8808548800000000   0.0294501600000000  0.5953288999999999  0.1191451200000000   0.8641689299999999  0.4314549900000000  0.2593699000000000   0.3641689300000000  0.0685450100000000  0.7406301000000000   0.1358310700000000  0.9314549900000000  0.2406301000000000   0.6358310700000001  0.5685450100000000  0.7593699000000000   0.1358310700000000  0.5685450100000000  0.7406301000000000   0.6358310700000001  0.9314549900000000  0.2593699000000000   0.8641689299999999  0.0685450100000000  0.7593699000000000   0.3641689300000000  0.4314549900000000  0.2406301000000000   0.8133576200000000  0.6454357800000000  0.4267577200000000   0.3133576200000000  0.8545642200000000  0.5732422800000000   0.1866423800000000  0.1454357800000000  0.0732422800000000   0.6866423800000000  0.3545642200000000  0.9267577200000000   0.1866423800000000  0.3545642200000000  0.5732422800000000   0.6866423800000000  0.1454357800000000  0.4267577200000000   0.8133576200000000  0.8545642200000000  0.9267577200000000   0.3133576200000000  0.6454357800000000  0.0732422800000000   0.1117291500000000  0.5695161700000000  0.3078824300000000   0.6117291499999999  0.9304838300000000  0.6921175700000000   0.8882708500000001  0.0695161700000000  0.1921175700000000   0.3882708500000000  0.4304838300000000  0.8078824300000000   0.8882708500000001  0.4304838300000000  0.6921175700000000   0.3882708500000000  0.0695161700000000  0.3078824300000000   0.1117291500000000  0.9304838300000000  0.8078824300000000   0.6117291499999999  0.5695161700000000  0.1921175700000000   0.9051238300000000  0.6993077800000000  0.6465759700000000   0.4051238300000000  0.8006922200000000  0.3534240300000000   0.0948761700000000  0.1993077800000000  0.8534240300000000   0.5948761700000000  0.3006922200000000  0.1465759700000000   0.0948761700000000  0.3006922200000000  0.3534240300000000   0.5948761700000000  0.1993077800000000  0.6465759700000000   0.9051238300000000  0.8006922200000000  0.1465759700000000   0.4051238300000000  0.6993077800000000  0.8534240300000000   0.3933826600000000  0.5951891600000000  0.5848366800000000   0.8933826600000000  0.9048108400000000  0.4151633200000000   0.6066173400000000  0.0951891600000000  0.9151633200000000   0.1066173400000000  0.4048108400000000  0.0848366800000000   0.6066173400000000  0.4048108400000000  0.4151633200000000   0.1066173400000000  0.0951891600000000  0.5848366800000000   0.3933826600000000  0.9048108400000000  0.0848366800000000   0.8933826600000000  0.5951891600000000  0.9151633200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 326.202500     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     1 0.000 0.000 0.000