# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/775d5adc-c01a-41f8-8b33-8c7c7e838e15/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 CaWN3 / C2/m (12) / materials id 989616](https://mdr.nims.go.jp/datasets/08d37ca1-dc50-419a-b488-52da60826959)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     6     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>W </c><c>    183.85000000</c><c>     14.00000000</c><c>  PAW_PBE W_sv 04Sep2015                </c></rc>    <rc><c>  72</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/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 Ca W N   1.0    14.4829490799999991    0.0000000000000000   -0.0238648600000000     0.0000000000000000    3.6011993100000002    0.0000000000000000    -1.6241409600000001    0.0000000000000000    5.5088640299999998 Ca W N   4   4  12Direct   0.9098758100000000  0.5000000000000000  0.7078991200000000   0.5901241900000000  0.0000000000000000  0.2921008800000000   0.4098758100000000  0.0000000000000000  0.7078991200000000   0.0901241900000000  0.5000000000000000  0.2921008800000000   0.8432393100000000  0.0000000000000000  0.1234696300000000   0.6567606900000000  0.5000000000000000  0.8765303700000000   0.3432393100000000  0.5000000000000000  0.1234696300000000   0.1567606900000000  0.0000000000000000  0.8765303700000000   0.8718830600000000  0.0000000000000000  0.4472483700000000   0.6281169400000000  0.5000000000000000  0.5527516299999999   0.5357391100000000  0.5000000000000000  0.9504424800000000   0.6922138500000000  0.0000000000000000  0.0257691000000000   0.9642608900000000  0.0000000000000000  0.0495575200000000   0.8077861500000000  0.5000000000000000  0.9742309000000000   0.3718830600000000  0.5000000000000000  0.4472483700000000   0.1281169400000000  0.0000000000000000  0.5527516299999999   0.0357391100000000  0.0000000000000000  0.9504424800000000   0.1922138500000000  0.5000000000000000  0.0257691000000000   0.4642608900000000  0.5000000000000000  0.0495575200000000   0.3077861500000000  0.0000000000000000  0.9742309000000000vasp-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     5     4 0.000 0.000 0.000