# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/df4aea6e-8ca5-4ac4-ab3a-e16039f7e2ab/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 Ca2Al2O5 / Ima2 (46) / materials id 10444](https://mdr.nims.go.jp/datasets/34688028-28d5-49d8-bebb-e6454ff4e268)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  32</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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 O Al Ca   1.0    14.3361404700000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.4015064199999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.2221712599999996 O Al Ca  20   8   8Direct   0.5108770899999999  0.7473878300000000  0.7521171600000001   0.9891229100000000  0.7526121700000000  0.2521171600000000   0.5108770899999999  0.7526121700000000  0.2521171600000000   0.9891229100000000  0.7473878300000000  0.7521171600000001   0.7500000000000000  0.8661698500000000  0.1150465500000000   0.7500000000000000  0.6338301500000000  0.6150465500000000   0.8592603900000000  0.0580742700000000  0.5192538000000000   0.6407396100000000  0.4419257300000000  0.0192538000000000   0.6407396100000000  0.0580742700000000  0.5192538000000000   0.8592603900000000  0.4419257300000000  0.0192538000000000   0.0108770900000000  0.2473878300000000  0.2521171600000000   0.4891229100000000  0.2526121700000000  0.7521171600000001   0.0108770900000000  0.2526121700000000  0.7521171600000001   0.4891229100000000  0.2473878300000000  0.2521171600000000   0.2500000000000000  0.3661698500000000  0.6150465500000000   0.2500000000000000  0.1338301500000000  0.1150465500000000   0.3592603900000000  0.5580742700000000  0.0192538000000000   0.1407396100000000  0.9419257300000000  0.5192538000000000   0.1407396100000000  0.5580742700000000  0.0192538000000000   0.3592603900000000  0.9419257300000000  0.5192538000000000   0.5000000000000000  0.0000000000000000  0.5035198400000001   0.5000000000000000  0.5000000000000000  0.0035198400000000   0.7500000000000000  0.9260937800000000  0.4539053700000000   0.7500000000000000  0.5739062200000000  0.9539053700000000   0.0000000000000000  0.5000000000000000  0.0035198400000000   0.0000000000000000  0.0000000000000000  0.5035198400000001   0.2500000000000000  0.4260937800000000  0.9539053700000000   0.2500000000000000  0.0739062200000000  0.4539053700000000   0.8928966000000000  0.0251426100000000  0.9967456500000000   0.6071034000000000  0.4748573900000000  0.4967456500000000   0.8928966000000000  0.4748573900000000  0.4967456500000000   0.6071034000000000  0.0251426100000000  0.9967456500000000   0.3928966000000000  0.5251426100000001  0.4967456500000000   0.1071034000000000  0.9748573900000000  0.9967456500000000   0.3928966000000000  0.9748573900000000  0.9967456500000000   0.1071034000000000  0.5251426100000001  0.4967456500000000vasp-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     1     4     4 0.000 0.000 0.000