# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8b89c622-ca3d-4350-b36a-befe5a73502e/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 Ba5P3ClO12 / P6_3/m (176) / materials id 558349](https://mdr.nims.go.jp/datasets/2bb09bf7-24ba-4f0e-a650-71ab1c55dfa6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   4</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  48</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 Ba P Cl O   1.0    10.2668800699999991    0.0000000000000000    0.0000000000000000    -5.1334400400000000    8.8913789600000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.6418005200000003 Ba P Cl O  10   6   2  24Direct   0.3333333300000000  0.6666666700000000  0.9994340400000000   0.0144509500000000  0.7555724699999999  0.7500000000000000   0.9855490500000000  0.2444275300000000  0.2500000000000000   0.2444275300000000  0.2588784700000000  0.7500000000000000   0.2588784700000000  0.0144509500000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.4994340400000000   0.3333333300000000  0.6666666700000000  0.5005659600000000   0.7411215300000000  0.9855490500000000  0.7500000000000000   0.7555724699999999  0.7411215300000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.0005659600000000   0.6297835600000000  0.5936491600000000  0.7500000000000000   0.9638656100000000  0.3702164400000000  0.7500000000000000   0.0361343900000000  0.6297835600000000  0.2500000000000000   0.3702164400000000  0.4063508400000000  0.2500000000000000   0.5936491600000000  0.9638656100000000  0.2500000000000000   0.4063508400000000  0.0361343900000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3560084800000000  0.0878824100000000  0.5849897399999999   0.2681260700000000  0.3560084800000000  0.0849897400000000   0.8627291600000000  0.5236232900000000  0.2500000000000000   0.1372708400000000  0.4763767100000000  0.7500000000000000   0.6439915199999999  0.9121175900000000  0.4150102600000000   0.4763767100000000  0.3391058600000000  0.2500000000000000   0.8824417600000000  0.4640142400000000  0.7500000000000000   0.9121175900000000  0.2681260700000000  0.5849897399999999   0.3391058600000000  0.8627291600000000  0.7500000000000000   0.0878824100000000  0.7318739300000000  0.0849897400000000   0.5359857600000000  0.4184275100000000  0.7500000000000000   0.6439915199999999  0.9121175900000000  0.0849897400000000   0.7318739300000000  0.6439915199999999  0.9150102600000000   0.4640142400000000  0.5815724900000000  0.2500000000000000   0.1175582400000000  0.5359857600000000  0.2500000000000000   0.4184275100000000  0.8824417600000000  0.2500000000000000   0.7318739300000000  0.6439915199999999  0.5849897399999999   0.2681260700000000  0.3560084800000000  0.4150102600000000   0.5236232900000000  0.6608941400000000  0.7500000000000000   0.5815724900000000  0.1175582400000000  0.7500000000000000   0.9121175900000000  0.2681260700000000  0.9150102600000000   0.0878824100000000  0.7318739300000000  0.4150102600000000   0.3560084800000000  0.0878824100000000  0.9150102600000000   0.6608941400000000  0.1372708400000000  0.2500000000000000vasp-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     3 0.000 0.000 0.000