# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6f600041-0daa-42b0-83c2-6e0ab501da59/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 Ca2BiAsO6 / Cmc2_1 (36) / materials id 557070](https://mdr.nims.go.jp/datasets/c03ecea0-d2e7-4845-88d0-b70b7d88809e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>   8</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>   8</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 Ca Bi As O   1.0     8.8567496699999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.7665190800000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5432227200000002 Ca Bi As O   8   4   4  24Direct   0.8028087699999999  0.8948768000000000  0.2372969900000000   0.1971912300000000  0.8948768000000000  0.2372969900000000   0.8028087699999999  0.1051232000000000  0.7372969899999999   0.1971912300000000  0.1051232000000000  0.7372969899999999   0.3028087700000000  0.3948768000000000  0.2372969900000000   0.6971912300000001  0.3948768000000000  0.2372969900000000   0.3028087700000000  0.6051232000000000  0.7372969899999999   0.6971912300000001  0.6051232000000000  0.7372969899999999   0.5000000000000000  0.9076621400000000  0.7514770600000000   0.5000000000000000  0.0923378600000000  0.2514770600000000   0.0000000000000000  0.4076621400000000  0.7514770600000000   0.0000000000000000  0.5923378600000000  0.2514770600000000   0.5000000000000000  0.6828928800000000  0.1943799100000000   0.5000000000000000  0.3171071200000000  0.6943799100000000   0.0000000000000000  0.1828928800000000  0.1943799100000000   0.0000000000000000  0.8171071200000000  0.6943799100000000   0.6543421000000000  0.9959439400000000  0.4905301900000000   0.6568962300000001  0.7457053300000001  0.0768341100000000   0.6568962300000001  0.2542946700000000  0.5768341100000001   0.3456579000000000  0.9959439400000000  0.4905301900000000   0.5000000000000000  0.3131957200000000  0.0001676800000000   0.3456579000000000  0.0040560600000000  0.9905301900000000   0.5000000000000000  0.6868042800000000  0.5001676800000000   0.6543421000000000  0.0040560600000000  0.9905301900000000   0.5000000000000000  0.4506349500000000  0.5706527600000000   0.3431037700000000  0.2542946700000000  0.5768341100000001   0.5000000000000000  0.5493650500000000  0.0706527600000000   0.3431037700000000  0.7457053300000001  0.0768341100000000   0.1543421000000000  0.4959439400000000  0.4905301900000000   0.1568962300000000  0.2457053300000000  0.0768341100000000   0.1568962300000000  0.7542946699999999  0.5768341100000001   0.8456579000000000  0.4959439400000000  0.4905301900000000   0.0000000000000000  0.8131957200000000  0.0001676800000000   0.8456579000000000  0.5040560599999999  0.9905301900000000   0.0000000000000000  0.1868042800000000  0.5001676800000000   0.1543421000000000  0.5040560599999999  0.9905301900000000   0.0000000000000000  0.9506349500000000  0.5706527600000000   0.8431037700000000  0.7542946699999999  0.5768341100000001   0.0000000000000000  0.0493650500000000  0.0706527600000000   0.8431037700000000  0.2457053300000000  0.0768341100000000vasp-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     4 0.000 0.000 0.000