# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f98ba122-d0ff-49dd-8f0a-b6568aafa457/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(AlN2)2 / P2_1/c (14) / materials id 570505](https://mdr.nims.go.jp/datasets/f4d391d9-6e6b-44b1-ad10-46449bf06353)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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 Al N   1.0     9.5124112200000006    0.0000000000000000   -0.0074451300000000     0.0000000000000000    5.7630623200000004    0.0000000000000000    -3.5005838599999999    0.0000000000000000    8.8254559100000005 Ca Al N  12   8  16Direct   0.4664172400000000  0.3448701300000000  0.3287864400000000   0.9494767900000000  0.5956969200000000  0.3162251000000000   0.5335827600000000  0.8448701300000000  0.1712135600000000   0.0505232100000000  0.4043030800000000  0.6837749000000000   0.5335827600000000  0.6551298700000000  0.6712135600000000   0.0505232100000000  0.0956969200000000  0.1837749000000000   0.8171465200000000  0.3811290100000000  0.8979275400000000   0.1828534800000000  0.8811290100000000  0.6020724600000000   0.9494767900000000  0.9043030800000000  0.8162251000000000   0.1828534800000000  0.6188709900000000  0.1020724600000000   0.8171465200000000  0.1188709900000000  0.3979275400000000   0.4664172400000000  0.1551298700000000  0.8287864400000000   0.7418545900000000  0.8550345400000000  0.9897119100000000   0.3802716700000000  0.8879961600000000  0.3910613500000000   0.2581454100000000  0.1449654600000000  0.0102880900000000   0.6197283300000000  0.3879961600000000  0.1089386500000000   0.2581454100000000  0.3550345400000000  0.5102880900000000   0.6197283300000000  0.1120038400000000  0.6089386500000000   0.7418545900000000  0.6449654600000000  0.4897119100000000   0.3802716700000000  0.6120038400000001  0.8910613500000000   0.0598545400000000  0.2628559800000000  0.9354391700000000   0.3986614700000000  0.0974270300000000  0.5540165699999999   0.7007644200000001  0.5107377500000000  0.2991479100000000   0.6013385300000000  0.5974270300000000  0.9459834300000000   0.3986614700000000  0.4025729700000000  0.0540165700000000   0.2992355800000000  0.4892622500000000  0.7008520899999999   0.7023246599999999  0.0941928900000000  0.1078391100000000   0.9401454600000000  0.7371440200000000  0.0645608300000000   0.7007644200000001  0.9892622500000000  0.7991479100000000   0.9401454600000000  0.7628559800000000  0.5645608300000000   0.0598545400000000  0.2371440200000000  0.4354391700000000   0.6013385300000000  0.9025729700000000  0.4459834300000000   0.2976753400000000  0.9058071100000000  0.8921608900000000   0.2976753400000000  0.5941928900000000  0.3921608900000000   0.7023246599999999  0.4058071100000000  0.6078391100000000   0.2992355800000000  0.0107377500000000  0.2008520900000000vasp-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     3     2 0.000 0.000 0.000