# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d9404083-bdd4-437e-8462-c675dc30b967/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 CsBO2 / R-3c (167) / materials id 561725](https://mdr.nims.go.jp/datasets/a7356cd6-a367-4036-a79e-5d29ab34c7c9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  36</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  72</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/POSCAR-unitcell Cs B O   1.0    13.6098817000000007    0.0000000000000000    0.0000000000000000    -6.8049408500000004   11.7865032900000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2850646000000001 Cs B O  18  18  36Direct   0.6666666700000000  0.7741192700000000  0.5833333300000000   0.1074526000000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.2258807300000000  0.4166666700000000   0.7741192700000000  0.1074526000000000  0.4166666700000000   0.2258807300000000  0.8925474000000000  0.5833333300000000   0.8925474000000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.1074526000000000  0.9166666700000000   0.7741192700000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.5592140700000000  0.7500000000000000   0.4407859300000000  0.4407859300000000  0.7500000000000000   0.8925474000000000  0.2258807300000000  0.9166666700000000   0.5592140700000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.4407859300000000  0.2500000000000000   0.4407859300000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.8925474000000000  0.0833333300000000   0.1074526000000000  0.7741192700000000  0.0833333300000000   0.5592140700000000  0.5592140700000000  0.2500000000000000   0.2258807300000000  0.3333333300000000  0.0833333300000000   0.1066120200000000  0.0000000000000000  0.2500000000000000   0.1066120200000000  0.1066120200000000  0.7500000000000000   0.0000000000000000  0.8933879800000000  0.7500000000000000   0.8933879800000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.1066120200000000  0.2500000000000000   0.8933879800000000  0.8933879800000000  0.2500000000000000   0.7732786899999999  0.3333333300000000  0.5833333300000000   0.7732786899999999  0.4399453500000000  0.0833333300000000   0.6666666700000000  0.2267213100000000  0.0833333300000000   0.5600546500000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.4399453500000000  0.5833333300000000   0.5600546500000000  0.2267213100000000  0.5833333300000000   0.4399453500000000  0.6666666700000000  0.9166666700000000   0.4399453500000000  0.7732786899999999  0.4166666700000000   0.3333333300000000  0.5600546500000000  0.4166666700000000   0.2267213100000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.7732786899999999  0.9166666700000000   0.2267213100000000  0.5600546500000000  0.9166666700000000   0.0000000000000000  0.8981142400000000  0.2500000000000000   0.1018857600000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.1018857600000000  0.7500000000000000   0.0000000000000000  0.7959605100000000  0.7500000000000000   0.2040394900000000  0.0000000000000000  0.2500000000000000   0.7959605100000000  0.7959605100000000  0.2500000000000000   0.7959605100000000  0.0000000000000000  0.7500000000000000   0.8981142400000000  0.0000000000000000  0.2500000000000000   0.8981142400000000  0.8981142400000000  0.7500000000000000   0.1018857600000000  0.1018857600000000  0.2500000000000000   0.0000000000000000  0.2040394900000000  0.2500000000000000   0.2040394900000000  0.2040394900000000  0.7500000000000000   0.6666666700000000  0.2314475800000000  0.5833333300000000   0.7685524200000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.4352190900000000  0.0833333300000000   0.6666666700000000  0.1292938400000000  0.0833333300000000   0.8707061600000000  0.3333333300000000  0.5833333300000000   0.4626271700000000  0.1292938400000000  0.5833333300000000   0.4626271700000000  0.3333333300000000  0.0833333300000000   0.5647809100000001  0.3333333300000000  0.5833333300000000   0.5647809100000001  0.2314475800000000  0.0833333300000000   0.7685524200000000  0.4352190900000000  0.5833333300000000   0.6666666700000000  0.5373728300000000  0.5833333300000000   0.8707061600000000  0.5373728300000000  0.0833333300000000   0.3333333300000000  0.5647809100000001  0.9166666700000000   0.4352190900000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.7685524200000000  0.4166666700000000   0.3333333300000000  0.4626271700000000  0.4166666700000000   0.5373728300000000  0.6666666700000000  0.9166666700000000   0.1292938400000000  0.4626271700000000  0.9166666700000000   0.1292938400000000  0.6666666700000000  0.4166666700000000   0.2314475800000000  0.6666666700000000  0.9166666700000000   0.2314475800000000  0.5647809100000001  0.4166666700000000   0.4352190900000000  0.7685524200000000  0.9166666700000000   0.3333333300000000  0.8707061600000000  0.9166666700000000   0.5373728300000000  0.8707061600000000  0.4166666700000000vasp-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     2     2 0.000 0.000 0.000