# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/48e1aa76-50c5-427d-b6d8-d03217a3d96d/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 CaZrAl9BO18 / P6_3/m (176) / materials id 559642](https://mdr.nims.go.jp/datasets/37b43bd8-4b14-4286-9d83-632fe829e758)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  36</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   4</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 Ca Zr Al B O   1.0     8.7258586900000008    0.0000000000000000    0.0000000000000000    -4.3629293499999999    7.5568153000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4886201799999998 Ca Zr Al B O   2   2  18   2  36Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.3434803000000000  0.3609451900000000  0.5781353800000000   0.3609451900000000  0.0174649000000000  0.0781353800000000   0.3322013400000000  0.3371990400000000  0.2500000000000000   0.0174649000000000  0.6565197000000000  0.9218646200000000   0.6565197000000000  0.6390548100000000  0.4218646200000000   0.6565197000000000  0.6390548100000000  0.0781353800000000   0.3434803000000000  0.3609451900000000  0.9218646200000000   0.6390548100000000  0.9825351000000000  0.9218646200000000   0.9825351000000000  0.3434803000000000  0.0781353800000000   0.0174649000000000  0.6565197000000000  0.5781353800000000   0.0049976900000000  0.6677986600000000  0.2500000000000000   0.3609451900000000  0.0174649000000000  0.4218646200000000   0.6677986600000000  0.6628009600000000  0.7500000000000000   0.6628009600000000  0.9950023099999999  0.2500000000000000   0.9825351000000000  0.3434803000000000  0.4218646200000000   0.6390548100000000  0.9825351000000000  0.5781353800000000   0.9950023099999999  0.3322013400000000  0.7500000000000000   0.3371990400000000  0.0049976900000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.2194953000000000  0.8889417800000000  0.2500000000000000   0.2986526600000000  0.1918008600000000  0.4177238700000000   0.8812237200000000  0.4045052800000000  0.5923548700000000   0.1187762800000000  0.5954947200000000  0.4076451300000000   0.8889417800000000  0.6694464800000000  0.7500000000000000   0.8931481999999999  0.7013473400000000  0.4177238700000000   0.5954947200000000  0.4767184300000000  0.9076451300000000   0.1918008600000000  0.8931481999999999  0.9177238700000000   0.1918008600000000  0.8931481999999999  0.5822761300000000   0.6005539100000000  0.4475040600000000  0.2500000000000000   0.4767184300000000  0.8812237200000000  0.4076451300000000   0.5232815700000000  0.1187762800000000  0.9076451300000000   0.3305535200000000  0.2194953000000000  0.7500000000000000   0.8081991400000000  0.1068518000000000  0.4177238700000000   0.1068518000000000  0.2986526600000000  0.9177238700000000   0.7805047000000001  0.1110582200000000  0.7500000000000000   0.8081991400000000  0.1068518000000000  0.0822761300000000   0.5232815700000000  0.1187762800000000  0.5923548700000000   0.4767184300000000  0.8812237200000000  0.0923548700000000   0.2986526600000000  0.1918008600000000  0.0822761300000000   0.3994460900000000  0.5524959400000000  0.7500000000000000   0.4475040600000000  0.8469501500000001  0.7500000000000000   0.5524959400000000  0.1530498500000000  0.2500000000000000   0.8469501500000001  0.3994460900000000  0.2500000000000000   0.8931481999999999  0.7013473400000000  0.0822761300000000   0.8812237200000000  0.4045052800000000  0.9076451300000000   0.7013473400000000  0.8081991400000000  0.9177238700000000   0.1530498500000000  0.6005539100000000  0.7500000000000000   0.4045052800000000  0.5232815700000000  0.4076451300000000   0.5954947200000000  0.4767184300000000  0.5923548700000000   0.6694464800000000  0.7805047000000001  0.2500000000000000   0.1187762800000000  0.5954947200000000  0.0923548700000000   0.1110582200000000  0.3305535200000000  0.2500000000000000   0.4045052800000000  0.5232815700000000  0.0923548700000000   0.7013473400000000  0.8081991400000000  0.5822761300000000   0.1068518000000000  0.2986526600000000  0.5822761300000000vasp-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     3     3     2 0.000 0.000 0.000