# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/34a0ae97-280b-48b3-bd4f-d6b2d318eaac/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 CaAl12O19 / P6_3/mmc (194) / materials id 28234](https://mdr.nims.go.jp/datasets/e9589473-1f1d-4dea-8b74-157c538b8f06)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  38</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   2</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     5.5784544399999998    0.0000000000000000    0.0000000000000000    -2.7892272199999999    4.8310832599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   21.8192114000000004 O Al Ca  38  24   2Direct   0.8180244900000000  0.1819755100000000  0.2500000000000000   0.1819755100000000  0.3639510400000000  0.7500000000000000   0.6360489600000000  0.8180244900000000  0.7500000000000000   0.3639510400000000  0.1819755100000000  0.2500000000000000   0.8180244900000000  0.6360489600000000  0.2500000000000000   0.1819755100000000  0.8180244900000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.6508059800000000   0.0000000000000000  0.0000000000000000  0.1508059800000000   0.0000000000000000  0.0000000000000000  0.3491940200000000   0.0000000000000000  0.0000000000000000  0.8491940200000000   0.3333333300000000  0.6666666700000000  0.4454379400000000   0.6666666700000000  0.3333333300000000  0.9454379400000000   0.6666666700000000  0.3333333300000000  0.5545620600000001   0.3333333300000000  0.6666666700000000  0.0545620600000000   0.5034114700000001  0.0068229400000000  0.6496616700000000   0.1546754500000000  0.3093509100000000  0.5525531200000000   0.5034114700000001  0.4965885300000000  0.6496616700000000   0.0068229400000000  0.5034114700000001  0.1496616700000000   0.4965885300000000  0.5034114700000001  0.3503383300000000   0.4965885300000000  0.9931770599999999  0.1496616700000000   0.4965885300000000  0.5034114700000001  0.1496616700000000   0.5034114700000001  0.0068229400000000  0.8503383300000000   0.9931770599999999  0.4965885300000000  0.8503383300000000   0.0068229400000000  0.5034114700000001  0.3503383300000000   0.4965885300000000  0.9931770599999999  0.3503383300000000   0.5034114700000001  0.4965885300000000  0.8503383300000000   0.1546754500000000  0.8453245500000000  0.9474468800000000   0.8453245500000000  0.6906490900000000  0.4474468800000000   0.3093509100000000  0.1546754500000000  0.4474468800000000   0.6906490900000000  0.8453245500000000  0.9474468800000000   0.1546754500000000  0.3093509100000000  0.9474468800000000   0.8453245500000000  0.1546754500000000  0.0525531200000000   0.8453245500000000  0.6906490900000000  0.0525531200000000   0.8453245500000000  0.1546754500000000  0.4474468800000000   0.3093509100000000  0.1546754500000000  0.0525531200000000   0.6906490900000000  0.8453245500000000  0.5525531200000000   0.1546754500000000  0.8453245500000000  0.5525531200000000   0.9931770599999999  0.4965885300000000  0.6496616700000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.6912329699999999   0.6666666700000000  0.3333333300000000  0.1912329700000000   0.6666666700000000  0.3333333300000000  0.3087670300000000   0.3333333300000000  0.6666666700000000  0.8087670300000001   0.3333333300000000  0.6666666700000000  0.5286183200000000   0.6666666700000000  0.3333333300000000  0.0286183200000000   0.6666666700000000  0.3333333300000000  0.4713816800000000   0.3333333300000000  0.6666666700000000  0.9713816800000000   0.1682078300000000  0.3364156500000000  0.3903481400000000   0.1682078300000000  0.8317921699999999  0.3903481400000000   0.6635843500000000  0.8317921699999999  0.3903481400000000   0.3364156500000000  0.1682078300000000  0.8903481400000000   0.8317921699999999  0.1682078300000000  0.6096518600000000   0.8317921699999999  0.6635843500000000  0.8903481400000000   0.8317921699999999  0.1682078300000000  0.8903481400000000   0.1682078300000000  0.3364156500000000  0.1096518600000000   0.6635843500000000  0.8317921699999999  0.1096518600000000   0.3364156500000000  0.1682078300000000  0.6096518600000000   0.8317921699999999  0.6635843500000000  0.6096518600000000   0.1682078300000000  0.8317921699999999  0.1096518600000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000vasp-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     4     1 0.000 0.000 0.000