# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ba7664ad-957a-4db6-84c1-940c1d3d9035/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 Ca3(GaN2)2 / C2/c (15) / materials id 571162](https://mdr.nims.go.jp/datasets/fc64dbc9-10a8-47f7-823b-6555ed71ee50)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  64</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 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 Ga N   1.0    10.5690584600000008    0.0000000000000000    0.0078402600000000     0.0000000000000000    8.2895552499999994    0.0000000000000000    -0.1029358200000000    0.0000000000000000    5.5280768299999998 Ca Ga N  12   8  16Direct   0.6161856000000000  0.3651821800000000  0.5455175600000000   0.6161856000000000  0.6348178200000000  0.0455175600000000   0.5000000000000000  0.1016824300000000  0.2500000000000000   0.3838144000000000  0.6348178200000000  0.4544824400000000   0.5000000000000000  0.8983175700000000  0.7500000000000000   0.3838144000000000  0.3651821800000000  0.9544824400000000   0.1161856000000000  0.8651821800000000  0.5455175600000000   0.1161856000000000  0.1348178200000000  0.0455175600000000   0.0000000000000000  0.6016824300000000  0.2500000000000000   0.8838144000000000  0.1348178200000000  0.4544824400000000   0.0000000000000000  0.3983175700000000  0.7500000000000000   0.8838144000000000  0.8651821800000000  0.9544824400000000   0.7027571200000000  0.1193322800000000  0.9041021499999999   0.7027571200000000  0.8806677200000000  0.4041021500000000   0.2972428800000000  0.1193322800000000  0.5958978500000001   0.2972428800000000  0.8806677200000000  0.0958978500000000   0.2027571200000000  0.6193322800000001  0.9041021499999999   0.2027571200000000  0.3806677200000000  0.4041021500000000   0.7972428800000000  0.6193322800000001  0.5958978500000001   0.7972428800000000  0.3806677200000000  0.0958978500000000   0.3427983400000000  0.9176043000000000  0.4344208300000000   0.6170155500000001  0.6741481100000000  0.5180233599999999   0.3427983400000000  0.0823957000000000  0.9344208300000000   0.6572016600000000  0.0823957000000000  0.5655791700000000   0.3829844500000000  0.6741481100000000  0.9819766400000000   0.6572016600000000  0.9176043000000000  0.0655791700000000   0.6170155500000001  0.3258518900000000  0.0180233600000000   0.3829844500000000  0.3258518900000000  0.4819766400000000   0.8427983400000000  0.4176043000000000  0.4344208300000000   0.1170155500000000  0.1741481100000000  0.5180233599999999   0.8427983400000000  0.5823957000000000  0.9344208300000000   0.1572016600000000  0.5823957000000000  0.5655791700000000   0.8829844500000000  0.1741481100000000  0.9819766400000000   0.1572016600000000  0.4176043000000000  0.0655791700000000   0.1170155500000000  0.8258518900000000  0.0180233600000000   0.8829844500000000  0.8258518900000000  0.4819766400000000vasp-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