# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c4d7ca79-810a-40ff-b1e6-dd2e5874f8ce/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 Cs4Ba(PO3)6 / P31c (159) / materials id 560944](https://mdr.nims.go.jp/datasets/55231812-190c-46fa-adf9-95a6eba56a8e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   4</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 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 Ba P O   1.0    11.5156681400000007    0.0000000000000000    0.0000000000000000    -5.7578340600000004    9.9728611500000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1142185199999997 Cs Ba P O   8   2  12  36Direct   0.7618830200000000  0.9919271500000000  0.9873547200000000   0.9919271500000000  0.7618830200000000  0.4873547200000000   0.7699558700000000  0.0080728500000000  0.4873547200000000   0.2300441300000000  0.2381169800000000  0.9873547200000000   0.2381169800000000  0.2300441300000000  0.4873547200000000   0.0080728500000000  0.7699558700000000  0.9873547200000000   0.6666666700000000  0.3333333300000000  0.2498926700000000   0.3333333300000000  0.6666666700000000  0.7498926699999999   0.3333333300000000  0.6666666700000000  0.2386532900000000   0.6666666700000000  0.3333333300000000  0.7386532900000000   0.0049743500000000  0.4556557800000000  0.5068000600000000   0.6932582199999999  0.7167262100000000  0.2542531000000000   0.5493185500000000  0.5443442199999999  0.0068000600000000   0.7167262100000000  0.6932582199999999  0.7542531000000000   0.4556557800000000  0.0049743500000000  0.0068000600000000   0.0234680000000000  0.3067417800000000  0.2542531000000000   0.9765320000000000  0.2832737900000000  0.7542531000000000   0.4506814500000000  0.9950256500000000  0.5068000600000000   0.2832737900000000  0.9765320000000000  0.2542531000000000   0.5443442199999999  0.5493185500000000  0.5068000600000000   0.9950256500000000  0.4506814500000000  0.0068000600000000   0.3067417800000000  0.0234680000000000  0.7542531000000000   0.9802388300000000  0.3215835000000000  0.4195442000000000   0.3215835000000000  0.9802388300000000  0.9195442000000000   0.4255483700000000  0.0486092100000000  0.1655565300000000   0.5744516300000000  0.6230608399999999  0.6655565299999999   0.6784165000000000  0.6586553399999999  0.4195442000000000   0.6586553399999999  0.6784165000000000  0.9195442000000000   0.0486092100000000  0.4255483700000000  0.6655565299999999   0.5465177299999999  0.4210431500000000  0.9503599400000000   0.1254745700000000  0.5789568500000000  0.4503599400000000   0.2080811100000000  0.0482960700000000  0.2237401000000000   0.3413446600000000  0.0197611700000000  0.4195442000000000   0.4511194400000000  0.8729794800000000  0.0175250300000000   0.4534822700000000  0.8745254300000000  0.4503599400000000   0.0482960700000000  0.2080811100000000  0.7237401000000000   0.7919188900000000  0.8402149400000000  0.7237401000000000   0.5781399500000000  0.1270205200000000  0.5175250300000001   0.7840362400000001  0.6117790500000000  0.7354176800000001   0.0197611700000000  0.3413446600000000  0.9195442000000000   0.4218600500000000  0.5488805600000000  0.0175250300000000   0.5789568500000000  0.1254745700000000  0.9503599400000000   0.5488805600000000  0.4218600500000000  0.5175250300000001   0.4210431500000000  0.5465177299999999  0.4503599400000000   0.8402149400000000  0.7919188900000000  0.2237401000000000   0.3769391600000000  0.9513907900000000  0.6655565299999999   0.1722571900000000  0.3882209500000000  0.2354176800000000   0.8729794800000000  0.4511194400000000  0.5175250300000001   0.8745254300000000  0.4534822700000000  0.9503599400000000   0.8277428099999999  0.2159637600000000  0.7354176800000001   0.2159637600000000  0.8277428099999999  0.2354176800000000   0.9513907900000000  0.3769391600000000  0.1655565300000000   0.3882209500000000  0.1722571900000000  0.7354176800000001   0.1270205200000000  0.5781399500000000  0.0175250300000000   0.6230608399999999  0.5744516300000000  0.1655565300000000   0.6117790500000000  0.7840362400000001  0.2354176800000000   0.1597850600000000  0.9517039300000000  0.7237401000000000   0.9517039300000000  0.1597850600000000  0.2237401000000000vasp-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