# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/be99c95e-8cce-4ab9-8d73-23eb8889a7ce/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 Ca7NbSi2N9 / P2_1/m (11) / materials id 567722](https://mdr.nims.go.jp/datasets/79836182-ae37-4146-b17f-93fc466bfaa3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  36</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 Nb Si N   1.0     5.9891091999999997    0.0000000000000000   -0.0075658400000000     0.0000000000000000    9.8356687100000002    0.0000000000000000    -0.3176061800000000    0.0000000000000000    8.9148983800000003 Ca Nb Si N  14   2   4  18Direct   0.5674277700000000  0.0555470600000000  0.1669613900000000   0.7519540300000001  0.9216914200000000  0.4955287900000000   0.9127127600000000  0.7500000000000000  0.8021635300000001   0.4325722300000000  0.5555470600000000  0.8330386100000000   0.2480459700000000  0.4216914200000000  0.5044712099999999   0.9312673100000000  0.4217039600000000  0.8309649500000000   0.9312673100000000  0.0782960400000000  0.8309649500000000   0.0687326900000000  0.5782960400000000  0.1690350500000000   0.7519540300000001  0.5783085800000001  0.4955287900000000   0.0687326900000000  0.9217039600000000  0.1690350500000000   0.2480459700000000  0.0783085800000000  0.5044712099999999   0.4325722300000000  0.9444529400000000  0.8330386100000000   0.0872872400000000  0.2500000000000000  0.1978364700000000   0.5674277700000000  0.4444529400000000  0.1669613900000000   0.7204034200000000  0.2500000000000000  0.4389360200000000   0.2795965800000000  0.7500000000000000  0.5610639800000000   0.6762444000000001  0.7500000000000000  0.0603208000000000   0.5404566700000000  0.2500000000000000  0.7224892300000000   0.3237556000000000  0.2500000000000000  0.9396792000000000   0.4595433300000000  0.7500000000000000  0.2775107700000000   0.7684250000000000  0.5992508599999999  0.9803787500000000   0.7560369600000000  0.7500000000000000  0.2587684200000000   0.8854017100000000  0.0970245200000000  0.3416128900000000   0.6332367900000000  0.3918802800000000  0.6303884700000000   0.4396213200000000  0.2500000000000000  0.3315665300000000   0.3777030800000000  0.7500000000000000  0.0825325300000000   0.6332367900000000  0.1081197200000000  0.6303884700000000   0.3667632100000000  0.6081197199999999  0.3696115300000000   0.6222969199999999  0.2500000000000000  0.9174674700000000   0.1145982900000000  0.9029754800000001  0.6583871100000001   0.2439630400000000  0.2500000000000000  0.7412315800000000   0.3667632100000000  0.8918802800000000  0.3696115300000000   0.2315750000000000  0.4007491400000000  0.0196212500000000   0.5603786800000000  0.7500000000000000  0.6684334700000000   0.1145982900000000  0.5970245199999999  0.6583871100000001   0.8854017100000000  0.4029754800000000  0.3416128900000000   0.7684250000000000  0.9007491400000001  0.9803787500000000   0.2315750000000000  0.0992508600000000  0.0196212500000000vasp-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