# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/24e5bcb0-3f96-495e-b4fe-98664da72655/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 Na3Ir(NO2)6 / R-3m (166) / materials id 22102](https://mdr.nims.go.jp/datasets/bed834c1-7c45-4131-9c56-77ae5cbbdc8d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   9</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   3</c><c>Ir</c><c>    192.22000000</c><c>      9.00000000</c><c>  PAW_PBE Ir 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 O Na Ir   1.0     7.9479641100000000    0.0000000000000000    0.0000000000000000    -3.9739820600000000    6.8831388300000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.8703294800000005 N O Na Ir  18  36   9   3Direct   0.5415673400000001  0.4584326600000000  0.2573515200000000   0.5415673400000001  0.0831347100000000  0.2573515200000000   0.9168652900000001  0.4584326600000000  0.2573515200000000   0.7498013700000000  0.8749006800000000  0.0759818200000000   0.1250993200000000  0.8749006800000000  0.0759818200000000   0.1250993200000000  0.2501986300000000  0.0759818200000000   0.2082340100000000  0.7917659900000000  0.5906848499999999   0.2082340100000000  0.4164680400000000  0.5906848499999999   0.5835319600000000  0.7917659900000000  0.5906848499999999   0.4164680400000000  0.2082340100000000  0.4093151500000000   0.7917659900000000  0.2082340100000000  0.4093151500000000   0.7917659900000000  0.5835319600000000  0.4093151500000000   0.8749006800000000  0.1250993200000000  0.9240181800000000   0.8749006800000000  0.7498013700000000  0.9240181800000000   0.2501986300000000  0.1250993200000000  0.9240181800000000   0.0831347100000000  0.5415673400000001  0.7426484799999999   0.4584326600000000  0.5415673400000001  0.7426484799999999   0.4584326600000000  0.9168652900000001  0.7426484799999999   0.7525020700000000  0.8762510500000000  0.1593646500000000   0.9141646000000000  0.4570822800000000  0.1739686900000000   0.5429177199999999  0.0858354000000000  0.1739686900000000   0.5429177199999999  0.4570822800000000  0.1739686900000000   0.2051671700000000  0.7948328300000000  0.0365294800000000   0.2051671700000000  0.4103343300000000  0.0365294800000000   0.5896656700000000  0.7948328300000000  0.0365294800000000   0.0770010000000000  0.5385005000000000  0.2968038500000000   0.4614995000000000  0.5385005000000000  0.2968038500000000   0.4614995000000000  0.9229990000000000  0.2968038500000000   0.1237489500000000  0.8762510500000000  0.1593646500000000   0.1237489500000000  0.2474979300000000  0.1593646500000000   0.4191687400000000  0.2095843900000000  0.4926979800000000   0.5808312600000001  0.7904156099999999  0.5073020200000000   0.2095843900000000  0.4191687400000000  0.5073020200000000   0.2095843900000000  0.7904156099999999  0.5073020200000000   0.8718338300000000  0.1281661700000000  0.3698628200000000   0.8718338300000000  0.7436676700000000  0.3698628200000000   0.2563323300000000  0.1281661700000000  0.3698628200000000   0.7436676700000000  0.8718338300000000  0.6301371800000000   0.1281661700000000  0.8718338300000000  0.6301371800000000   0.1281661700000000  0.2563323300000000  0.6301371800000000   0.7904156099999999  0.2095843900000000  0.4926979800000000   0.7904156099999999  0.5808312600000001  0.4926979800000000   0.0858354000000000  0.5429177199999999  0.8260313100000000   0.2474979300000000  0.1237489500000000  0.8406353500000000   0.8762510500000000  0.7525020700000000  0.8406353500000000   0.8762510500000000  0.1237489500000000  0.8406353500000000   0.5385005000000000  0.4614995000000000  0.7031961500000000   0.5385005000000000  0.0770010000000000  0.7031961500000000   0.9229990000000000  0.4614995000000000  0.7031961500000000   0.4103343300000000  0.2051671700000000  0.9634705200000000   0.7948328300000000  0.2051671700000000  0.9634705200000000   0.7948328300000000  0.5896656700000000  0.9634705200000000   0.4570822800000000  0.5429177199999999  0.8260313100000000   0.4570822800000000  0.9141646000000000  0.8260313100000000   0.3333333300000000  0.6666666700000000  0.4009145000000000   0.3333333300000000  0.6666666700000000  0.9324188300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.7342478400000000   0.0000000000000000  0.0000000000000000  0.2657521600000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.0675811700000000   0.6666666700000000  0.3333333300000000  0.5990854999999999   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-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