# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/84c4212b-d921-4054-9576-1eb9c894d637/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 SrN6 / Fddd (70) / materials id 2131](https://mdr.nims.go.jp/datasets/4fd65b26-c4da-4720-ae20-08899eaac43f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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 N Sr   1.0     6.1046529999999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.5058771499999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.7027552400000001 N Sr  48   8Direct   0.6016586200000000  0.3157905600000000  0.6260562900000000   0.1016586200000000  0.1842094400000000  0.3739437100000000   0.2500000000000000  0.2500000000000000  0.3751223400000000   0.7500000000000000  0.2500000000000000  0.6248776600000000   0.5000000000000000  0.5000000000000000  0.8748776600000000   0.0000000000000000  0.5000000000000000  0.6251223400000000   0.8516586200000000  0.5657905599999999  0.6239437100000000   0.3516586200000000  0.4342094400000000  0.8760562900000000   0.6483413800000000  0.5657905599999999  0.8760562900000000   0.1483413800000000  0.4342094400000000  0.6239437100000000   0.8983413800000000  0.1842094400000000  0.6260562900000000   0.3983413800000000  0.3157905600000000  0.3739437100000000   0.6016586200000000  0.8157905599999999  0.1260562900000000   0.1016586200000000  0.6842094400000001  0.8739437100000000   0.2500000000000000  0.7500000000000000  0.8751223400000000   0.7500000000000000  0.7500000000000000  0.1248776600000000   0.5000000000000000  0.0000000000000000  0.3748776600000000   0.0000000000000000  0.0000000000000000  0.1251223400000000   0.8516586200000000  0.0657905600000000  0.1239437100000000   0.3516586200000000  0.9342094400000001  0.3760562900000000   0.6483413800000000  0.0657905600000000  0.3760562900000000   0.1483413800000000  0.9342094400000001  0.1239437100000000   0.8983413800000000  0.6842094400000001  0.1260562900000000   0.3983413800000000  0.8157905599999999  0.8739437100000000   0.1016586200000000  0.3157905600000000  0.1260562900000000   0.6016586200000000  0.1842094400000000  0.8739437100000000   0.7500000000000000  0.2500000000000000  0.8751223400000000   0.2500000000000000  0.2500000000000000  0.1248776600000000   0.0000000000000000  0.5000000000000000  0.3748776600000000   0.5000000000000000  0.5000000000000000  0.1251223400000000   0.3516586200000000  0.5657905599999999  0.1239437100000000   0.8516586200000000  0.4342094400000000  0.3760562900000000   0.1483413800000000  0.5657905599999999  0.3760562900000000   0.6483413800000000  0.4342094400000000  0.1239437100000000   0.3983413800000000  0.1842094400000000  0.1260562900000000   0.8983413800000000  0.3157905600000000  0.8739437100000000   0.1016586200000000  0.8157905599999999  0.6260562900000000   0.6016586200000000  0.6842094400000001  0.3739437100000000   0.7500000000000000  0.7500000000000000  0.3751223400000000   0.2500000000000000  0.7500000000000000  0.6248776600000000   0.0000000000000000  0.0000000000000000  0.8748776600000000   0.5000000000000000  0.0000000000000000  0.6251223400000000   0.3516586200000000  0.0657905600000000  0.6239437100000000   0.8516586200000000  0.9342094400000001  0.8760562900000000   0.1483413800000000  0.0657905600000000  0.8760562900000000   0.6483413800000000  0.9342094400000001  0.6239437100000000   0.3983413800000000  0.6842094400000001  0.6260562900000000   0.8983413800000000  0.8157905599999999  0.3739437100000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000vasp-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