# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2b7d75dd-debb-4c71-9a51-72a9154e6142/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 Cs7Cd3Br13 / I4/mcm (140) / materials id 667295](https://mdr.nims.go.jp/datasets/27b5678b-5163-4445-b450-279143802e51)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  12</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  52</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 = 356.636800     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 Cs Cd Br   1.0    17.8249812799999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   17.8249812799999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1025496599999993 Cs Cd Br  28  12  52Direct   0.0000000000000000  0.2006227600000000  0.7500000000000000   0.7878224700000001  0.7121775299999999  0.0000000000000000   0.2993772400000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.7993772400000000  0.2500000000000000   0.2121775300000000  0.7121775299999999  0.5000000000000000   0.7006227600000000  0.5000000000000000  0.2500000000000000   0.7006227600000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.2006227600000000  0.2500000000000000   0.7878224700000001  0.2878224700000000  0.5000000000000000   0.2993772400000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.7993772400000000  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0.6574959300000001  0.5000000000000000   0.8425040699999999  0.4851844400000000  0.5000000000000000   0.1763449300000000  0.6763449300000000  0.2023451200000000   0.8902493600000000  0.8891380900000000  0.0000000000000000   0.8425040699999999  0.5148155599999999  0.0000000000000000   0.1097506400000000  0.8891380900000000  0.5000000000000000   0.3891380900000000  0.3902493600000000  0.0000000000000000   0.8902493600000000  0.1108619100000000  0.5000000000000000   0.8236550700000000  0.6763449300000000  0.7023451199999999   0.8236550700000000  0.3236550700000000  0.7976548800000001   0.9851844400000001  0.6574959300000001  0.0000000000000000   0.9851844400000001  0.3425040700000000  0.5000000000000000   0.0148155600000000  0.3425040700000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.1763449300000000  0.6763449300000000  0.7976548800000001   0.1763449300000000  0.3236550700000000  0.7023451199999999   0.3891380900000000  0.6097506400000000  0.5000000000000000   0.1097506400000000  0.1108619100000000  0.0000000000000000   0.6108619100000000  0.6097506400000000  0.0000000000000000   0.1574959300000000  0.4851844400000000  0.0000000000000000   0.8236550700000000  0.6763449300000000  0.2976548800000000   0.6574959300000001  0.0148155600000000  0.0000000000000000   0.1108619100000000  0.8902493600000000  0.0000000000000000   0.6763449300000000  0.8236550700000000  0.7976548800000001   0.3236550700000000  0.8236550700000000  0.7023451199999999   0.5148155599999999  0.1574959300000000  0.0000000000000000   0.3425040700000000  0.9851844400000001  0.0000000000000000   0.6763449300000000  0.1763449300000000  0.7023451199999999   0.3902493600000000  0.3891380900000000  0.5000000000000000   0.3425040700000000  0.0148155600000000  0.5000000000000000   0.6097506400000000  0.3891380900000000  0.0000000000000000   0.8891380900000000  0.8902493600000000  0.5000000000000000   0.3902493600000000  0.6108619100000000  0.0000000000000000   0.3236550700000000  0.1763449300000000  0.2023451200000000   0.3236550700000000  0.8236550700000000  0.2976548800000000   0.4851844400000000  0.1574959300000000  0.5000000000000000   0.4851844400000000  0.8425040699999999  0.0000000000000000   0.5148155599999999  0.8425040699999999  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.6763449300000000  0.1763449300000000  0.2976548800000000   0.6763449300000000  0.8236550700000000  0.2023451200000000   0.8891380900000000  0.1097506400000000  0.0000000000000000   0.6097506400000000  0.6108619100000000  0.5000000000000000   0.1108619100000000  0.1097506400000000  0.5000000000000000   0.6574959300000001  0.9851844400000001  0.5000000000000000   0.3236550700000000  0.1763449300000000  0.7976548800000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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