# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/74ecd289-168a-4b09-a2ef-a3a05ba3aca4/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 Rb3TlCl6 / P2_1/c (14) / materials id 29384](https://mdr.nims.go.jp/datasets/c9146945-1157-478d-9631-27f150cc69bf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   8</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 = 341.213600     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 Cl Rb Tl   1.0    13.2408439199999997    0.0000000000000000    0.0837017500000000     0.0000000000000000    7.9379056900000000    0.0000000000000000    -3.8515759699999998    0.0000000000000000   11.8708742500000000 Cl Rb Tl  24  12   4Direct   0.8718064100000000  0.1844551200000000  0.8473683900000000   0.1281935900000000  0.6844551200000000  0.6526316100000000   0.1281935900000000  0.8155448800000000  0.1526316100000000   0.8718064100000000  0.3155448800000000  0.3473683900000000   0.6503148400000001  0.2979372900000000  0.9919199700000000   0.3496851600000000  0.7979372900000000  0.5080800300000000   0.3496851600000000  0.7020627100000000  0.0080800300000000   0.6503148400000001  0.2020627100000000  0.4919199700000000   0.1239791100000000  0.0049393600000000  0.8776453700000000   0.8760208899999999  0.5049393599999998  0.6223546300000000   0.8760208899999999  0.9950606400000001  0.1223546300000000   0.1239791100000000  0.4950606400000000  0.3776453700000000   0.4999104300000000  0.6371686100000000  0.8088838899999999   0.5000895700000000  0.1371686100000000  0.6911161100000001   0.5000895700000000  0.3628313900000000  0.1911161100000000   0.4999104300000000  0.8628313900000000  0.3088838900000000   0.6516195100000000  0.7924862200000000  0.6058197599999999   0.3483804900000000  0.2924862200000000  0.8941802400000000   0.3483804900000000  0.2075137800000000  0.3941802400000000   0.6516195100000000  0.7075137800000000  0.1058197600000000   0.9049683300000000  0.7742230900000000  0.3951417600000000   0.0950316700000000  0.2742230900000000  0.1048582400000000   0.0950316700000000  0.2257769100000000  0.6048582400000000   0.9049683300000000  0.7257769100000000  0.8951417600000000   0.6821865400000000  0.4309159100000000  0.7344108100000000   0.3178134600000000  0.9309159100000000  0.7655891900000000   0.3178134600000000  0.5690840900000000  0.2655891900000000   0.6821865400000000  0.0690840900000000  0.2344108100000000   0.6821251699999999  0.9290231200000000  0.8824670800000000   0.3178748300000000  0.4290231200000000  0.6175329199999999   0.3178748300000000  0.0709768800000000  0.1175329200000000   0.6821251699999999  0.5709768800000000  0.3824670800000000   0.9081588100000000  0.9403466600000000  0.6454906800000000   0.0918411900000000  0.4403466600000000  0.8545093200000000   0.0918411900000000  0.0596533400000000  0.3545093200000000   0.9081588100000000  0.5596533400000000  0.1454906800000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     2 0.000 0.000 0.000