# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3944af36-f55b-4120-94de-9beb79f0ca63/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 CaAlB3O7 / Cmme (67) / materials id 556532](https://mdr.nims.go.jp/datasets/42f3ad79-ac56-40a7-9575-43daf6ba96c2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  56</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 Al B O   1.0    11.7268327800000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9464106599999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.3755486599999998 Ca Al B O   4   4  12  28Direct   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.8867607600000000  0.7500000000000000  0.5429158800000000   0.3867607600000000  0.7500000000000000  0.4570841200000000   0.2500000000000000  0.5000000000000000  0.5000000000000000   0.1132392400000000  0.7500000000000000  0.5429158800000000   0.6132392400000000  0.7500000000000000  0.4570841200000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.3867607600000000  0.2500000000000000  0.5429158800000000   0.8867607600000000  0.2500000000000000  0.4570841200000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.6132392400000000  0.2500000000000000  0.5429158800000000   0.1132392400000000  0.2500000000000000  0.4570841200000000   0.7500000000000000  0.5000000000000000  0.5000000000000000   0.6180665200000000  0.7500000000000000  0.7768117600000000   0.1180665200000000  0.7500000000000000  0.2231882400000000   0.3232585100000000  0.6031290000000000  0.2994545800000000   0.3232585100000000  0.8968710000000000  0.2994545800000000   0.1767414900000000  0.3968710000000000  0.2994545800000000   0.1767414900000000  0.8968710000000000  0.7005454200000000   0.1767414900000000  0.1031290000000000  0.2994545800000000   0.8819334800000000  0.7500000000000000  0.2231882400000000   0.1767414900000000  0.6031290000000000  0.7005454200000000   0.0000000000000000  0.7500000000000000  0.6732843300000000   0.5000000000000000  0.7500000000000000  0.3267156700000000   0.3232585100000000  0.1031290000000000  0.7005454200000000   0.3232585100000000  0.3968710000000000  0.7005454200000000   0.3819334800000000  0.7500000000000000  0.7768117600000000   0.1180665200000000  0.2500000000000000  0.7768117600000000   0.6180665200000000  0.2500000000000000  0.2231882400000000   0.8232585100000001  0.1031290000000000  0.2994545800000000   0.8232585100000001  0.3968710000000000  0.2994545800000000   0.6767414899999999  0.8968710000000000  0.2994545800000000   0.6767414899999999  0.3968710000000000  0.7005454200000000   0.6767414899999999  0.6031290000000000  0.2994545800000000   0.3819334800000000  0.2500000000000000  0.2231882400000000   0.6767414899999999  0.1031290000000000  0.7005454200000000   0.5000000000000000  0.2500000000000000  0.6732843300000000   0.0000000000000000  0.2500000000000000  0.3267156700000000   0.8232585100000001  0.6031290000000000  0.7005454200000000   0.8232585100000001  0.8968710000000000  0.7005454200000000   0.8819334800000000  0.2500000000000000  0.7768117600000000vasp-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     5 0.000 0.000 0.000