# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cbeb9c57-64e6-42f4-a971-d62ab1bef13e/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 CaBiCO4F / Pcca (54) / materials id 556666](https://mdr.nims.go.jp/datasets/1f2f3906-8b1e-4ae3-b6ec-a7cb972de964)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Ca Bi C O F   1.0     5.3244457199999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.5685784900000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3298811600000002 Ca Bi C O F   4   4   4  16   4Direct   0.0000000000000000  0.9008265000000000  0.7500000000000000   0.0000000000000000  0.0991735000000000  0.2500000000000000   0.5000000000000000  0.9008265000000000  0.2500000000000000   0.5000000000000000  0.0991735000000000  0.7500000000000000   0.5000000000000000  0.5955726600000000  0.2500000000000000   0.0000000000000000  0.4044273400000000  0.2500000000000000   0.0000000000000000  0.5955726600000000  0.7500000000000000   0.5000000000000000  0.4044273400000000  0.7500000000000000   0.0000000000000000  0.7562184500000000  0.2500000000000000   0.5000000000000000  0.7562184500000000  0.7500000000000000   0.0000000000000000  0.2437815500000000  0.7500000000000000   0.5000000000000000  0.2437815500000000  0.2500000000000000   0.6502154000000000  0.1988479400000000  0.1009352700000000   0.1502154000000000  0.1988479400000000  0.8990647300000000   0.7500000000000000  0.5000000000000000  0.4976964700000000   0.1502154000000000  0.8011520599999999  0.3990647300000000   0.3497846000000000  0.8011520599999999  0.8990647300000000   0.8497846000000000  0.8011520599999999  0.1009352700000000   0.3497846000000000  0.1988479400000000  0.3990647300000000   0.2500000000000000  0.5000000000000000  0.0023035300000000   0.2500000000000000  0.5000000000000000  0.5023035300000001   0.0000000000000000  0.6587967200000000  0.2500000000000000   0.6502154000000000  0.8011520599999999  0.6009352700000000   0.5000000000000000  0.3412032800000000  0.2500000000000000   0.0000000000000000  0.3412032800000000  0.7500000000000000   0.8497846000000000  0.1988479400000000  0.6009352700000000   0.5000000000000000  0.6587967200000000  0.7500000000000000   0.7500000000000000  0.5000000000000000  0.9976964699999999   0.2500000000000000  0.0000000000000000  0.5125114800000000   0.2500000000000000  0.0000000000000000  0.0125114800000000   0.7500000000000000  0.0000000000000000  0.9874885200000000   0.7500000000000000  0.0000000000000000  0.4874885200000000vasp-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     4     1     4 0.000 0.000 0.000