# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5c247a3f-0f30-4ea3-b0f0-84d80ea7d94d/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 Ca2Si5N8 / Cc (9) / materials id 28922](https://mdr.nims.go.jp/datasets/8cef431e-919d-4407-954d-c42102304c96)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  40</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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 Si Ca   1.0    14.3558273100000005    0.0000000000000000    0.0002389300000000     0.0000000000000000    5.6021916799999998    0.0000000000000000    -3.6242849300000000    0.0000000000000000    8.9765989000000008 N Si Ca  32  20   8Direct   0.7054430199999999  0.0167500500000000  0.0851172300000000   0.7054430199999999  0.9832499500000000  0.5851172300000000   0.8694520500000000  0.3465597800000000  0.2279482800000000   0.8694520500000000  0.6534402200000000  0.7279482800000000   0.6654539500000001  0.4865068700000000  0.5651033000000000   0.6654539500000001  0.5134931300000001  0.0651033000000000   0.5182657000000002  0.5033759799999999  0.2824154100000000   0.5182657000000002  0.4966240200000000  0.7824154100000000   0.6968448100000000  0.7517790500000000  0.3243800800000000   0.6968448100000000  0.2482209500000000  0.8243800800000000   0.7042948200000000  0.2577561400000000  0.3304334100000000   0.7042948200000000  0.7422438600000000  0.8304334100000000   0.8718674000000000  0.9893375599999999  0.5020817900000000   0.8718674000000000  0.0106624400000000  0.0020817900000000   0.5128122000000002  0.1363442100000000  0.5688514400000000   0.5128122000000002  0.8636557900000000  0.0688514400000000   0.2054430200000000  0.5167500500000000  0.0851172300000000   0.2054430200000000  0.4832499500000000  0.5851172300000000   0.3694520500000000  0.8465597800000000  0.2279482800000000   0.3694520500000000  0.1534402200000000  0.7279482800000000   0.1654539500000000  0.9865068700000000  0.5651033000000000   0.1654539500000000  0.0134931300000000  0.0651033000000000   0.0182657000000000  0.0033759800000000  0.2824154100000000   0.0182657000000000  0.9966240200000001  0.7824154100000000   0.1968448100000000  0.2517790500000000  0.3243800800000000   0.1968448100000000  0.7482209500000000  0.8243800800000000   0.2042948200000000  0.7577561400000000  0.3304334100000000   0.2042948200000000  0.2422438600000000  0.8304334100000000   0.3718674000000000  0.4893375600000000  0.5020817900000000   0.3718674000000000  0.5106624400000002  0.0020817900000000   0.0128122000000000  0.6363442100000001  0.5688514400000000   0.0128122000000000  0.3636557900000000  0.0688514400000000   0.6441224600000000  0.4976548300000000  0.3737602300000000   0.6441224600000000  0.5023451700000000  0.8737602300000000   0.6373169100000000  0.7925525400000000  0.1317370200000000   0.6373169100000000  0.2074474600000000  0.6317370200000000   0.7460079900000001  0.0030348300000000  0.4370296800000000   0.7460079900000001  0.9969651700000000  0.9370296800000000   0.7446119500000000  0.2911892000000000  0.1825096500000000   0.7446119500000000  0.7088108000000000  0.6825096500000001   0.9422286500000000  0.1960892300000000  0.1464277500000000   0.9422286500000000  0.8039107700000000  0.6464277500000000   0.1441224600000000  0.9976548300000000  0.3737602300000000   0.1441224600000000  0.0023451700000000  0.8737602300000000   0.1373169100000000  0.2925525400000000  0.1317370200000000   0.1373169100000000  0.7074474600000000  0.6317370200000000   0.2460079900000000  0.5030348300000000  0.4370296800000000   0.2460079900000000  0.4969651700000000  0.9370296800000000   0.2446119500000000  0.7911892000000000  0.1825096500000000   0.2446119500000000  0.2088108000000000  0.6825096500000001   0.4422286500000000  0.6960892300000000  0.1464277500000000   0.4422286500000000  0.3039107700000000  0.6464277500000000   0.8906460899999999  0.7537097800000000  0.3031735800000000   0.8906460899999999  0.2462902200000000  0.8031735799999999   0.9992320200000000  0.2346650600000000  0.4971311700000000   0.9992320200000000  0.7653349400000000  0.9971311700000000   0.3906460900000000  0.2537097800000000  0.3031735800000000   0.3906460900000000  0.7462902200000000  0.8031735799999999   0.4992320200000000  0.7346650600000000  0.4971311700000000   0.4992320200000000  0.2653349400000000  0.9971311700000000vasp-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     1     4     2 0.000 0.000 0.000