# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/70e50d9b-d9a3-4641-a8e5-7d75c8c43314/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 Ba4W(N2Cl)2 / P2_1/m (11) / materials id 570453](https://mdr.nims.go.jp/datasets/45a0a666-dc4f-4e89-a899-791dd6f266a2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>W </c><c>    183.85000000</c><c>     14.00000000</c><c>  PAW_PBE W_sv 04Sep2015                </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>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/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 Ba W N Cl   1.0     8.4509845400000003    0.0000000000000000   -0.0086389000000000     0.0000000000000000    6.1399504699999996    0.0000000000000000    -1.6626504000000000    0.0000000000000000   10.6254841599999992 Ba W N Cl   8   2   8   4Direct   0.7131892200000001  0.2500000000000000  0.2927909600000000   0.9972076500000000  0.2500000000000000  0.6279273200000000   0.5546466100000000  0.2500000000000000  0.6230839699999999   0.1845307000000000  0.2500000000000000  0.0889332600000000   0.0027923500000000  0.7500000000000000  0.3720726800000000   0.4453533900000000  0.7500000000000000  0.3769160300000000   0.8154693000000000  0.7500000000000000  0.9110667400000000   0.2868107800000000  0.7500000000000000  0.7072090400000000   0.2288965300000000  0.2500000000000000  0.3992248700000000   0.7711034700000000  0.7500000000000000  0.6007751299999999   0.9647852200000000  0.7500000000000000  0.7109890100000000   0.7539196900000000  0.9986781700000000  0.4977913600000000   0.2460803100000000  0.4986781700000000  0.5022086400000000   0.2460803100000000  0.0013218300000000  0.5022086400000000   0.3899983100000000  0.2500000000000000  0.2976070300000000   0.0352147800000000  0.2500000000000000  0.2890109900000000   0.7539196900000000  0.5013218300000000  0.4977913600000000   0.6100016900000000  0.7500000000000000  0.7023929700000000   0.6759814000000000  0.7500000000000000  0.1674986200000000   0.3240186000000000  0.2500000000000000  0.8325013800000001   0.1566494900000000  0.7500000000000000  0.1037851900000000   0.8433505100000001  0.2500000000000000  0.8962148100000000vasp-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     3     2 0.000 0.000 0.000