# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2bbe3570-c93c-4b4b-8ec3-b54003f2535e/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 NaW6NCl18 / P6_3/m (176) / materials id 569050](https://mdr.nims.go.jp/datasets/0908528f-a8c2-4111-8dac-5417d39d7b76)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>W </c><c>    183.85000000</c><c>     14.00000000</c><c>  PAW_PBE W_sv 04Sep2015                </c></rc>    <rc><c>   2</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  36</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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 Na W N Cl   1.0     9.0186893300000008   -0.0000000200000000    0.0000000000000000    -4.5093446600000000    7.8104140800000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.8400219299999989 Na W N Cl   2  12   2  36Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6982349400000001  0.1825560500000000  0.8355719000000000   0.5156788900000000  0.6982349400000001  0.3355719000000000   0.4843211100000000  0.3017650600000000  0.6644281000000001   0.8174439500000000  0.5156788900000000  0.8355719000000000   0.3017650600000000  0.8174439500000000  0.3355719000000000   0.1825560500000000  0.4843211100000000  0.1644281000000000   0.8174439500000000  0.5156788900000000  0.6644281000000001   0.3017650600000000  0.8174439500000000  0.1644281000000000   0.1825560500000000  0.4843211100000000  0.3355719000000000   0.6982349400000001  0.1825560500000000  0.6644281000000001   0.4843211100000000  0.3017650600000000  0.8355719000000000   0.5156788900000000  0.6982349400000001  0.1644281000000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.0297168700000000  0.7694769400000000  0.6015355800000000   0.5749424700000000  0.5232462900000000  0.2500000000000000   0.5232462900000000  0.9483038100000000  0.7500000000000000   0.2602399100000000  0.0297168700000000  0.3984644200000000   0.7397600900000000  0.9702831300000000  0.8984644200000000   0.0297168700000000  0.7694769400000000  0.8984644200000000   0.9483038100000000  0.4250575300000000  0.2500000000000000   0.8873594900000000  0.3708253000000000  0.9284985500000000   0.3708253000000000  0.4834658000000000  0.4284985500000000   0.5165342000000002  0.8873594900000000  0.4284985500000000   0.0516961900000000  0.5749424700000000  0.7500000000000000   0.9167489900000000  0.2005027400000000  0.7500000000000000   0.2305230600000000  0.2602399100000000  0.8984644200000000   0.2602399100000000  0.0297168700000000  0.1015355800000000   0.9702831300000000  0.2305230600000000  0.1015355800000000   0.1126405100000000  0.6291747000000000  0.4284985500000000   0.4834658000000000  0.1126405100000000  0.9284985500000000   0.7694769400000000  0.7397600900000000  0.1015355800000000   0.7694769400000000  0.7397600900000000  0.3984644200000000   0.0832510100000000  0.7994972600000000  0.2500000000000000   0.7397600900000000  0.9702831300000000  0.6015355800000000   0.6291747000000000  0.5165342000000002  0.5715014500000000   0.9702831300000000  0.2305230600000000  0.3984644200000000   0.4250575300000000  0.4767537100000000  0.7500000000000000   0.2305230600000000  0.2602399100000000  0.6015355800000000   0.4834658000000000  0.1126405100000000  0.5715014500000000   0.3708253000000000  0.4834658000000000  0.0715014500000000   0.7162462500000000  0.9167489900000000  0.2500000000000000   0.1126405100000000  0.6291747000000000  0.0715014500000000   0.8873594900000000  0.3708253000000000  0.5715014500000000   0.2837537500000000  0.0832510100000000  0.7500000000000000   0.4767537100000000  0.0516961900000000  0.2500000000000000   0.2005027400000000  0.2837537500000000  0.2500000000000000   0.5165342000000002  0.8873594900000000  0.0715014500000000   0.6291747000000000  0.5165342000000002  0.9284985500000000   0.7994972600000000  0.7162462500000000  0.7500000000000000vasp-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     3     3     1 0.000 0.000 0.000