# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/988fb5f0-5730-4a4c-9476-7730cbba19e0/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 La2GaN3 / C2/c (15) / materials id 568036](https://mdr.nims.go.jp/datasets/2f277689-e1bb-433a-bdd4-fec374464c55)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  48</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 La Ga N   1.0     5.6435181999999999    0.0000000000000000   -0.0101611100000000     0.0000000000000000   10.8582562899999999    0.0000000000000000    -0.7529705600000000    0.0000000000000000   11.8764206100000003 La Ga N  16   8  24Direct   0.7374700599999999  0.2930895300000000  0.3484489500000000   0.2625299400000000  0.2930895300000000  0.1515510500000000   0.2393874400000000  0.1053664200000000  0.4253491700000000   0.7606125600000000  0.1053664200000000  0.0746508300000000   0.7625299400000000  0.2069104700000000  0.6515510500000000   0.7393874400000000  0.3946335800000000  0.9253491700000001   0.2374700600000000  0.2069104700000000  0.8484489500000000   0.2606125600000000  0.3946335800000000  0.5746508299999999   0.2374700600000000  0.7930895300000000  0.3484489500000000   0.7625299400000000  0.7930895300000000  0.1515510500000000   0.7393874400000000  0.6053664200000000  0.4253491700000000   0.2606125600000000  0.6053664200000000  0.0746508300000000   0.2625299400000000  0.7069104700000000  0.6515510500000000   0.2393874400000000  0.8946335800000000  0.9253491700000001   0.7374700599999999  0.7069104700000000  0.8484489500000000   0.7606125600000000  0.8946335800000000  0.5746508299999999   0.7701892200000000  0.4985083500000000  0.1622562600000000   0.2298107800000000  0.4985083500000000  0.3377437400000000   0.2701892200000000  0.0014916500000000  0.6622562599999999   0.7298107800000000  0.0014916500000000  0.8377437400000000   0.2701892200000000  0.9985083500000000  0.1622562600000000   0.7298107800000000  0.9985083500000000  0.3377437400000000   0.7701892200000000  0.5014916500000000  0.6622562599999999   0.2298107800000000  0.5014916500000000  0.8377437400000000   0.7829329800000000  0.1007841500000000  0.4728467300000000   0.0000000000000000  0.0093090100000000  0.7500000000000000   0.5000000000000000  0.4906909900000000  0.2500000000000000   0.5000000000000000  0.1020589100000000  0.2500000000000000   0.0000000000000000  0.3979410900000000  0.7500000000000000   0.2170670200000000  0.1007841500000000  0.0271532700000000   0.7170670200000000  0.3992158500000000  0.5271532700000000   0.6743920800000001  0.1784427300000000  0.8704764400000000   0.1743920800000000  0.3215572700000000  0.3704764400000000   0.8256079199999999  0.3215572700000000  0.1295235600000000   0.2829329800000000  0.3992158500000000  0.9728467300000000   0.3256079200000000  0.1784427300000000  0.6295235600000000   0.2829329800000000  0.6007841500000000  0.4728467300000000   0.5000000000000000  0.5093090100000000  0.7500000000000000   0.0000000000000000  0.9906909900000000  0.2500000000000000   0.0000000000000000  0.6020589100000000  0.2500000000000000   0.5000000000000000  0.8979410900000000  0.7500000000000000   0.7170670200000000  0.6007841500000000  0.0271532700000000   0.2170670200000000  0.8992158500000000  0.5271532700000000   0.1743920800000000  0.6784427300000000  0.8704764400000000   0.6743920800000001  0.8215572700000000  0.3704764400000000   0.3256079200000000  0.8215572700000000  0.1295235600000000   0.7829329800000000  0.8992158500000000  0.9728467300000000   0.8256079199999999  0.6784427300000000  0.6295235600000000vasp-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     2     2 0.000 0.000 0.000