# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/546de462-46c3-4a4f-a696-c62f0c1d3fc6/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 CsEr(NbBr3)6 / P-31c (163) / materials id 569903](https://mdr.nims.go.jp/datasets/02206d58-4e48-4f62-a7d6-e832ec4afd35)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   2</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>  12</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  36</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 = 286.413400     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 Er Nb Br   1.0     9.6639722199999998    0.0000000000000000    0.0000000000000000    -4.8319861199999998    8.3692454400000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.0284026799999992 Cs Er Nb Br   2   2  12  36Direct   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.0385640500000000  0.8472771900000000  0.0662114400000000   0.1912868600000000  0.1527228100000000  0.5662114400000000   0.1527228100000000  0.9614359500000000  0.4337885600000000   0.8472771900000000  0.0385640500000000  0.5662114400000000   0.8087131400000001  0.8472771900000000  0.4337885600000000   0.9614359500000000  0.8087131400000001  0.5662114400000000   0.8087131400000001  0.9614359500000000  0.0662114400000000   0.1527228100000000  0.1912868600000000  0.0662114400000000   0.8472771900000000  0.8087131400000001  0.9337885600000000   0.9614359500000000  0.1527228100000000  0.9337885600000000   0.0385640500000000  0.1912868600000000  0.4337885600000000   0.1912868600000000  0.0385640500000000  0.9337885600000000   0.1419012000000000  0.4223542600000000  0.9994202599999999   0.0459210600000000  0.8107065900000000  0.8379418600000000   0.6337079100000000  0.0834735600000000  0.6618853099999999   0.8580988000000001  0.5776457400000000  0.0005797400000000   0.7195469299999999  0.5776457400000000  0.4994202600000000   0.7195469299999999  0.1419012000000000  0.0005797400000000   0.2352144700000000  0.1892934100000000  0.3379418600000000   0.4223542600000000  0.2804530700000000  0.0005797400000000   0.8107065900000000  0.0459210600000000  0.3379418600000000   0.9540789400000000  0.1892934100000000  0.1620581400000000   0.7647855299999999  0.9540789400000000  0.8379418600000000   0.8580988000000001  0.2804530700000000  0.4994202600000000   0.3662920900000000  0.9165264399999999  0.3381146900000000   0.9165264399999999  0.3662920900000000  0.8381146900000001   0.8107065900000000  0.7647855299999999  0.1620581400000000   0.5776457400000000  0.8580988000000001  0.5005797400000001   0.0834735600000000  0.4497656600000000  0.3381146900000000   0.0834735600000000  0.6337079100000000  0.1618853100000000   0.5502343400000000  0.9165264399999999  0.1618853100000000   0.1419012000000000  0.7195469299999999  0.5005797400000001   0.2352144700000000  0.0459210600000000  0.1620581400000000   0.9540789400000000  0.7647855299999999  0.3379418600000000   0.2804530700000000  0.4223542600000000  0.5005797400000001   0.3662920900000000  0.4497656600000000  0.1618853100000000   0.2804530700000000  0.8580988000000001  0.9994202599999999   0.0459210600000000  0.2352144700000000  0.6620581400000001   0.4497656600000000  0.0834735600000000  0.8381146900000001   0.1892934100000000  0.2352144700000000  0.8379418600000000   0.7647855299999999  0.8107065900000000  0.6620581400000001   0.4223542600000000  0.1419012000000000  0.4994202600000000   0.5776457400000000  0.7195469299999999  0.9994202599999999   0.1892934100000000  0.9540789400000000  0.6620581400000001   0.9165264399999999  0.5502343400000000  0.6618853099999999   0.5502343400000000  0.6337079100000000  0.3381146900000000   0.6337079100000000  0.5502343400000000  0.8381146900000001   0.4497656600000000  0.3662920900000000  0.6618853099999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 286.413400     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     1 0.000 0.000 0.000