# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/354e10c6-9daf-4f88-ad61-b1e5f2ecafe6/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 Cs3Y2Br9 / R-3c (167) / materials id 568937](https://mdr.nims.go.jp/datasets/9264ea93-36e0-4d86-b999-a97d7e6ba0ee)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</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>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  54</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 Y Br   1.0    13.4813454999999998    0.0000000000000000    0.0000000000000000    -6.7406727499999999   11.6751876699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.2131931999999992 Cs Y Br  18  12  54Direct   0.6666666700000000  0.6709437899999999  0.0833333300000000   0.3290562100000000  0.9957228800000000  0.0833333300000000   0.3376104600000000  0.3376104600000000  0.2500000000000000   0.0042771200000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.6623895399999999  0.2500000000000000   0.6623895399999999  0.0000000000000000  0.2500000000000000   0.3333333300000000  0.0042771200000000  0.4166666700000000   0.9957228800000000  0.3290562100000000  0.4166666700000000   0.0042771200000000  0.6709437899999999  0.5833333300000000   0.6709437899999999  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.9957228800000000  0.5833333300000000   0.3290562100000000  0.3333333300000000  0.5833333300000000   0.0000000000000000  0.3376104600000000  0.7500000000000000   0.6623895399999999  0.6623895399999999  0.7500000000000000   0.6709437899999999  0.0042771200000000  0.9166666700000000   0.3376104600000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.3290562100000000  0.9166666700000000   0.9957228800000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.0165353700000000   0.3333333300000000  0.6666666700000000  0.3167979600000000   0.3333333300000000  0.6666666700000000  0.5165353699999999   0.3333333300000000  0.6666666700000000  0.8167979599999999   0.0000000000000000  0.0000000000000000  0.3498687000000000   0.0000000000000000  0.0000000000000000  0.6501313000000000   0.0000000000000000  0.0000000000000000  0.8498687000000000   0.0000000000000000  0.0000000000000000  0.1501313000000000   0.6666666700000000  0.3333333300000000  0.6832020400000001   0.6666666700000000  0.3333333300000000  0.9834646300000000   0.6666666700000000  0.3333333300000000  0.1832020400000000   0.6666666700000000  0.3333333300000000  0.4834646300000000   0.8261703800000000  0.0063941500000000  0.0860067200000000   0.8404962800000000  0.3269391900000000  0.2473266200000000   0.1749451500000000  0.6666666700000000  0.4166666700000000   0.6730608100000000  0.5135571000000000  0.2473266200000000   0.3333333300000000  0.5082784800000000  0.4166666700000000   0.5071629500000000  0.8468904300000000  0.0806599500000000   0.1749451500000000  0.5082784800000000  0.9166666700000000   0.9936058500000000  0.8197762399999999  0.0860067200000000   0.1595037200000000  0.4864429000000000  0.2526733800000000   0.1802237600000000  0.1738296200000000  0.0860067200000000   0.4864429000000000  0.1595037200000000  0.2473266200000000   0.5135571000000000  0.6730608100000000  0.2526733800000000   0.3397274800000000  0.4928370500000000  0.0806599500000000   0.4917215200000000  0.8250548500000000  0.4166666700000000   0.4917215200000000  0.6666666700000000  0.9166666700000000   0.3269391900000000  0.8404962800000000  0.2526733800000000   0.3333333300000000  0.8250548500000000  0.9166666700000000   0.1531095700000000  0.6602725199999999  0.0806599500000000   0.4928370500000000  0.3397274800000000  0.4193400500000000   0.5071629500000000  0.6602725199999999  0.5806599500000000   0.8416118200000000  0.0000000000000000  0.7500000000000000   0.3397274800000000  0.8468904300000000  0.5806599500000000   0.0000000000000000  0.8416118200000000  0.7500000000000000   0.1738296200000000  0.1802237600000000  0.4139932800000000   0.8416118200000000  0.8416118200000000  0.2500000000000000   0.6602725199999999  0.1531095700000000  0.4193400500000000   0.8261703800000000  0.8197762399999999  0.5860067200000000   0.8468904300000000  0.5071629500000000  0.4193400500000000   0.1531095700000000  0.4928370500000000  0.5806599500000000   0.1802237600000000  0.0063941500000000  0.5860067200000000   0.0063941500000000  0.8261703800000000  0.4139932800000000   0.1583881800000000  0.1583881800000000  0.7500000000000000   0.1583881800000000  0.0000000000000000  0.2500000000000000   0.9936058500000000  0.1738296200000000  0.5860067200000000   0.0000000000000000  0.1583881800000000  0.2500000000000000   0.8197762399999999  0.9936058500000000  0.4139932800000000   0.1595037200000000  0.6730608100000000  0.7526733800000001   0.1738296200000000  0.9936058500000000  0.9139932800000000   0.5082784800000000  0.3333333300000000  0.0833333300000000   0.0063941500000000  0.1802237600000000  0.9139932800000000   0.6666666700000000  0.1749451500000000  0.0833333300000000   0.8404962800000000  0.5135571000000000  0.7473266199999999   0.5082784800000000  0.1749451500000000  0.5833333300000000   0.3269391900000000  0.4864429000000000  0.7526733800000001   0.4928370500000000  0.1531095700000000  0.9193400500000000   0.5135571000000000  0.8404962800000000  0.7526733800000001   0.8197762399999999  0.8261703800000000  0.9139932800000000   0.8468904300000000  0.3397274800000000  0.9193400500000000   0.6730608100000000  0.1595037200000000  0.7473266199999999   0.8250548500000000  0.4917215200000000  0.0833333300000000   0.8250548500000000  0.3333333300000000  0.5833333300000000   0.6602725199999999  0.5071629500000000  0.9193400500000000   0.6666666700000000  0.4917215200000000  0.5833333300000000   0.4864429000000000  0.3269391900000000  0.7473266199999999vasp-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