# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9b956c02-a5ff-4cc9-94e5-29be52ab9baa/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 / C2/c (15) / materials id 570258](https://mdr.nims.go.jp/datasets/bc2b6f2a-50d6-436b-8ab7-aa3672b5aafd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 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    10.5031819199999994    0.0000000000000000    0.0075329100000000     0.0000000000000000    8.2100570000000008    0.0000000000000000    -0.1904028100000000    0.0000000000000000    5.4717841099999998 Ca Al N  12   8  16Direct   0.1155078200000000  0.1373913000000000  0.5459570700000000   0.8844921800000000  0.8626087000000000  0.4540429300000000   0.0000000000000000  0.6014458200000000  0.7500000000000000   0.0000000000000000  0.3985541800000000  0.2500000000000000   0.1155078200000000  0.8626087000000000  0.0459570700000000   0.8844921800000000  0.1373913000000000  0.9540429300000000   0.6155078199999999  0.6373913000000000  0.5459570700000000   0.3844921800000000  0.3626087000000000  0.4540429300000000   0.5000000000000000  0.1014458200000000  0.7500000000000000   0.5000000000000000  0.8985541800000000  0.2500000000000000   0.6155078199999999  0.3626087000000000  0.0459570700000000   0.3844921800000000  0.6373913000000000  0.9540429300000000   0.2042481100000000  0.3810074000000000  0.9106479300000000   0.7957518900000000  0.6189926000000000  0.0893520700000000   0.7957518900000000  0.3810074000000000  0.5893520700000000   0.2042481100000000  0.6189926000000000  0.4106479300000000   0.7042481100000000  0.8810074000000000  0.9106479300000000   0.2957518900000000  0.1189926000000000  0.0893520700000000   0.2957518900000000  0.8810074000000000  0.5893520700000000   0.7042481100000000  0.1189926000000000  0.4106479300000000   0.1211878400000000  0.1798837700000000  0.0196464200000000   0.1619757600000000  0.5750907500000000  0.0785414800000000   0.8788121600000000  0.1798837700000000  0.4803535800000000   0.1619757600000000  0.4249092500000000  0.5785414799999999   0.1211878400000000  0.8201162300000000  0.5196464200000002   0.8380242400000000  0.5750907500000000  0.4214585200000000   0.8788121600000000  0.8201162300000000  0.9803535799999999   0.8380242400000000  0.4249092500000000  0.9214585200000001   0.6211878399999999  0.6798837700000000  0.0196464200000000   0.6619757600000000  0.0750907500000000  0.0785414800000000   0.3788121600000000  0.6798837700000000  0.4803535800000000   0.6619757600000000  0.9249092500000000  0.5785414799999999   0.6211878399999999  0.3201162300000000  0.5196464200000002   0.3380242400000000  0.0750907500000000  0.4214585200000000   0.3788121600000000  0.3201162300000000  0.9803535799999999   0.3380242400000000  0.9249092500000000  0.9214585200000001vasp-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     2     4 0.000 0.000 0.000