# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/852e6a1b-5a1f-4b90-991e-e8c2709ca1ff/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 Ge3N4 / P31c (159) / materials id 672289](https://mdr.nims.go.jp/datasets/987453be-99ba-4f0e-b807-981baa767299)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  32</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ge N   1.0     8.2213929399999994    0.0000000000000000    0.0000000000000000    -4.1106964799999997    7.1199351399999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9453707800000002 Ge N  12  16Direct   0.9145715200000000  0.1679115100000000  0.0238668600000000   0.9172365400000000  0.4892944100000000  0.7270017900000000   0.0854284800000000  0.2533399900000000  0.5238668600000000   0.5720578700000001  0.0827634600000000  0.7270017900000000   0.4892944100000000  0.9172365400000000  0.2270017900000000   0.7466600100000000  0.8320884900000000  0.5238668600000000   0.8320884900000000  0.7466600100000000  0.0238668600000000   0.4279421300000000  0.5107055899999999  0.2270017900000000   0.5107055899999999  0.4279421300000000  0.7270017900000000   0.1679115100000000  0.9145715200000000  0.5238668600000000   0.0827634600000000  0.5720578700000001  0.2270017900000000   0.2533399900000000  0.0854284800000000  0.0238668600000000   0.6833504400000000  0.6792728500000000  0.7699318900000001   0.3207271500000000  0.0040775900000000  0.7699318900000001   0.9557269800000000  0.6125320300000000  0.9991505800000000   0.6568050400000001  0.0442730200000000  0.9991505800000000   0.0040775900000000  0.3207271500000000  0.2699318900000000   0.6125320300000000  0.9557269800000000  0.4991505800000000   0.6792728500000000  0.6833504400000000  0.2699318900000000   0.0000000000000000  0.0000000000000000  0.0251783300000000   0.3874679700000000  0.3431949600000000  0.9991505800000000   0.9959224100000000  0.3166495600000000  0.7699318900000001   0.3166495600000000  0.9959224100000000  0.2699318900000000   0.0442730200000000  0.6568050400000001  0.4991505800000000   0.0000000000000000  0.0000000000000000  0.5251783300000000   0.3333333300000000  0.6666666700000000  0.1649683200000000   0.3431949600000000  0.3874679700000000  0.4991505800000000   0.6666666700000000  0.3333333300000000  0.6649683200000001vasp-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     3     3 0.000 0.000 0.000