# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ef8725cb-1e8f-417d-b76f-5b0ab61aecd1/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(TaBr3)6 / P-31c (163) / materials id 571010](https://mdr.nims.go.jp/datasets/de1ea364-5d1b-4b59-9c96-7eeaad6ff96e)

## 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>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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 = 290.767100     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 Ta Br   1.0     9.6542977699999994    0.0000000000000000    0.0000000000000000    -4.8271488900000001    8.3608671300000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.9892679199999996 Cs Er Ta Br   2   2  12  36Direct   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.0381976800000000  0.8497260900000000  0.9347173900000000   0.9618023200000000  0.8115284100000000  0.4347173900000000   0.8497260900000000  0.0381976800000000  0.4347173900000000   0.8115284100000000  0.8497260900000000  0.5652826100000000   0.1502739100000000  0.9618023200000000  0.5652826100000000   0.1884715900000000  0.0381976800000000  0.0652826100000000   0.8115284100000000  0.9618023200000000  0.9347173900000000   0.0381976800000000  0.1884715900000000  0.5652826100000000   0.1884715900000000  0.1502739100000000  0.4347173900000000   0.1502739100000000  0.1884715900000000  0.9347173900000000   0.8497260900000000  0.8115284100000000  0.0652826100000000   0.9618023200000000  0.1502739100000000  0.0652826100000000   0.6360592400000000  0.0841890600000000  0.3386258500000000   0.8588637900000000  0.5783149000000001  0.9994091500000000   0.0462122500000000  0.2350272900000000  0.3380025400000000   0.8588637900000000  0.2805488900000000  0.5005908500000000   0.4216851000000000  0.2805488900000000  0.9994091500000000   0.6360592400000000  0.5518701900000000  0.1613741500000000   0.9158109400000000  0.5518701900000000  0.3386258500000000   0.5783149000000001  0.8588637900000000  0.4994091500000000   0.7194511100000001  0.1411362100000000  0.9994091500000000   0.1411362100000000  0.7194511100000001  0.4994091500000000   0.0462122500000000  0.8111849600000001  0.1619974600000000   0.9537877500000000  0.7649727100000000  0.6619974600000000   0.2350272900000000  0.0462122500000000  0.8380025400000000   0.5518701900000000  0.6360592400000000  0.6613741500000000   0.2350272900000000  0.1888150400000000  0.6619974600000000   0.1888150400000000  0.2350272900000000  0.1619974600000000   0.4481298100000000  0.3639407600000000  0.3386258500000000   0.1411362100000000  0.4216851000000000  0.0005908500000000   0.2805488900000000  0.4216851000000000  0.4994091500000000   0.4216851000000000  0.1411362100000000  0.5005908500000000   0.0841890600000000  0.6360592400000000  0.8386258500000000   0.3639407600000000  0.4481298100000000  0.8386258500000000   0.5783149000000001  0.7194511100000001  0.0005908500000000   0.3639407600000000  0.9158109400000000  0.6613741500000000   0.9158109400000000  0.3639407600000000  0.1613741500000000   0.0841890600000000  0.4481298100000000  0.6613741500000000   0.1888150400000000  0.9537877500000000  0.3380025400000000   0.8111849600000001  0.0462122500000000  0.6619974600000000   0.2805488900000000  0.8588637900000000  0.0005908500000000   0.7649727100000000  0.9537877500000000  0.1619974600000000   0.8111849600000001  0.7649727100000000  0.8380025400000000   0.9537877500000000  0.1888150400000000  0.8380025400000000   0.4481298100000000  0.0841890600000000  0.1613741500000000   0.7649727100000000  0.8111849600000001  0.3380025400000000   0.5518701900000000  0.9158109400000000  0.8386258500000000   0.7194511100000001  0.5783149000000001  0.5005908500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 290.767100     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