# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a074972f-2e40-4404-be0c-1e310277883d/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 CsZr6BI14 / Cmce (64) / materials id 571410](https://mdr.nims.go.jp/datasets/453766af-a0e0-42fe-8904-fb9ee2ebd9ad)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  24</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>   4</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  56</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 Zr B I   1.0    15.8672333200000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.1591272799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.8255581299999992 Cs Zr B I   4  24   4  56Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.8634927999999999  0.6010732999999999   0.0000000000000000  0.3634928000000000  0.8989267000000000   0.8931988800000000  0.4340523100000000  0.1094524300000000   0.0000000000000000  0.1365072000000000  0.3989267000000000   0.6068011200000001  0.5659476900000000  0.6094524299999999   0.8931988800000000  0.5659476900000000  0.8905475700000000   0.1068011200000000  0.5659476900000000  0.8905475700000000   0.3931988800000000  0.5659476900000000  0.6094524299999999   0.3931988800000000  0.4340523100000000  0.3905475700000000   0.0000000000000000  0.6365072000000001  0.1010733000000000   0.1068011200000000  0.4340523100000000  0.1094524300000000   0.6068011200000001  0.4340523100000000  0.3905475700000000   0.5000000000000000  0.3634928000000000  0.6010732999999999   0.5000000000000000  0.8634927999999999  0.8989267000000000   0.3931988800000000  0.9340523100000000  0.1094524300000000   0.5000000000000000  0.6365072000000001  0.3989267000000000   0.1068011200000000  0.0659476900000000  0.6094524299999999   0.3931988800000000  0.0659476900000000  0.8905475700000000   0.6068011200000001  0.0659476900000000  0.8905475700000000   0.8931988800000000  0.0659476900000000  0.6094524299999999   0.8931988800000000  0.9340523100000000  0.3905475700000000   0.5000000000000000  0.1365072000000000  0.1010733000000000   0.6068011200000001  0.9340523100000000  0.1094524300000000   0.1068011200000000  0.9340523100000000  0.3905475700000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8744615800000000  0.5887054199999999  0.2517437600000000   0.1255384200000000  0.4112945800000000  0.7482562400000000   0.2500000000000000  0.6535234000000000  0.7500000000000000   0.1261852800000000  0.2441362900000000  0.5049887900000001   0.0000000000000000  0.3382246300000000  0.2608692900000000   0.8738147199999999  0.2558637100000000  0.0049887900000000   0.0000000000000000  0.1617753700000000  0.7608692900000000   0.2490693300000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.6617753700000000  0.7391307100000000   0.1261852800000000  0.7558637100000000  0.4950112100000000   0.7509306700000000  0.5000000000000000  0.5000000000000000   0.6255384200000000  0.4112945800000000  0.7517437600000000   0.8738147199999999  0.7441362899999999  0.9950112100000000   0.7500000000000000  0.3464766000000000  0.2500000000000000   0.1255384200000000  0.5887054199999999  0.2517437600000000   0.2509306700000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.6535234000000000  0.7500000000000000   0.1261852800000000  0.7441362899999999  0.9950112100000000   0.8744615800000000  0.4112945800000000  0.7482562400000000   0.8738147199999999  0.2441362900000000  0.5049887900000001   0.7490693300000000  0.5000000000000000  0.0000000000000000   0.3744615800000000  0.4112945800000000  0.7517437600000000   0.8738147199999999  0.7558637100000000  0.4950112100000000   0.6255384200000000  0.5887054199999999  0.2482562400000000   0.0000000000000000  0.8382246300000000  0.2391307100000000   0.3744615800000000  0.5887054199999999  0.2482562400000000   0.1261852800000000  0.2558637100000000  0.0049887900000000   0.2500000000000000  0.3464766000000000  0.2500000000000000   0.3744615800000000  0.0887054200000000  0.2517437600000000   0.6255384200000000  0.9112945800000000  0.7482562400000000   0.7500000000000000  0.1535234000000000  0.7500000000000000   0.6261852800000001  0.7441362899999999  0.5049887900000001   0.5000000000000000  0.8382246300000000  0.2608692900000000   0.3738147200000000  0.7558637100000000  0.0049887900000000   0.5000000000000000  0.6617753700000000  0.7608692900000000   0.7490693300000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.1617753700000000  0.7391307100000000   0.6261852800000001  0.2558637100000000  0.4950112100000000   0.2509306700000000  0.0000000000000000  0.5000000000000000   0.1255384200000000  0.9112945800000000  0.7517437600000000   0.3738147200000000  0.2441362900000000  0.9950112100000000   0.2500000000000000  0.8464766000000000  0.2500000000000000   0.6255384200000000  0.0887054200000000  0.2517437600000000   0.7509306700000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.1535234000000000  0.7500000000000000   0.6261852800000001  0.2441362900000000  0.9950112100000000   0.3744615800000000  0.9112945800000000  0.7482562400000000   0.3738147200000000  0.7441362899999999  0.5049887900000001   0.2490693300000000  0.0000000000000000  0.0000000000000000   0.8744615800000000  0.9112945800000000  0.7517437600000000   0.3738147200000000  0.2558637100000000  0.4950112100000000   0.1255384200000000  0.0887054200000000  0.2482562400000000   0.5000000000000000  0.3382246300000000  0.2391307100000000   0.8744615800000000  0.0887054200000000  0.2482562400000000   0.6261852800000001  0.7558637100000000  0.0049887900000000   0.7500000000000000  0.8464766000000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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