# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/36a82d5e-f0b0-4e76-ae95-3d73e6fd37bd/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 Ca(BeN)2 / I4/mcm (140) / materials id 11918](https://mdr.nims.go.jp/datasets/a11cda8f-7584-41b4-8f6e-ee22751a3fea)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  32</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Be N Ca   1.0     5.5398858700000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.5398858700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.7237188799999998 Be N Ca   8   8   4Direct   0.8742659400000000  0.6257340600000000  0.0000000000000000   0.3742659400000000  0.8742659400000000  0.0000000000000000   0.6257340600000000  0.8742659400000000  0.5000000000000000   0.1257340600000000  0.6257340600000000  0.5000000000000000   0.3742659400000000  0.1257340600000000  0.5000000000000000   0.8742659400000000  0.3742659400000000  0.5000000000000000   0.1257340600000000  0.3742659400000000  0.0000000000000000   0.6257340600000000  0.1257340600000000  0.0000000000000000   0.8302327800000000  0.3302327800000000  0.0000000000000000   0.8302327800000000  0.6697672200000000  0.5000000000000000   0.6697672200000000  0.8302327800000000  0.0000000000000000   0.6697672200000000  0.1697672200000000  0.5000000000000000   0.3302327800000000  0.8302327800000000  0.5000000000000000   0.3302327800000000  0.1697672200000000  0.0000000000000000   0.1697672200000000  0.3302327800000000  0.5000000000000000   0.1697672200000000  0.6697672200000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000vasp-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     4     4     3 0.000 0.000 0.000