# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/55c7b8f4-969c-4be0-9011-2101659c87bb/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 CsNb2BiO7 / Pmc2_1 (26) / materials id 562854](https://mdr.nims.go.jp/datasets/ef483154-7d56-4f05-93a1-4db922219926)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</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>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  12</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  84</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cs Nb Bi O   1.0    11.4296551599999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.4153989999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5001661400000001 Cs Nb Bi O   2   4   2  14Direct   0.5000000000000000  0.2587476500000000  0.2428621100000000   0.5000000000000000  0.7412523500000000  0.7428621100000000   0.7946000500000000  0.2475404800000000  0.7549558800000000   0.2053999500000000  0.7524595199999999  0.2549558800000000   0.7946000500000000  0.7524595199999999  0.2549558800000000   0.2053999500000000  0.2475404800000000  0.7549558800000000   0.0000000000000000  0.2664360200000000  0.1943562200000000   0.0000000000000000  0.7335639800000000  0.6943562200000000   0.8130823300000000  0.4377524500000000  0.0793832300000000   0.8474102900000000  0.9625248700000000  0.9816566300000000   0.3611448000000000  0.7845036599999999  0.2473136600000000   0.1525897100000000  0.9625248700000000  0.9816566300000000   0.1525897100000000  0.0374751300000000  0.4816566300000000   0.0000000000000000  0.6715045300000000  0.2931629000000000   0.6388552000000001  0.2154963400000000  0.7473136600000000   0.8130823300000000  0.5622475499999999  0.5793832300000000   0.0000000000000000  0.3284954700000000  0.7931629000000000   0.1869176700000000  0.5622475499999999  0.5793832300000000   0.6388552000000001  0.7845036599999999  0.2473136600000000   0.3611448000000000  0.2154963400000000  0.7473136600000000   0.1869176700000000  0.4377524500000000  0.0793832300000000   0.8474102900000000  0.0374751300000000  0.4816566300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     4     4 0.000 0.000 0.000