# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fca90bb8-5006-4077-9ef2-7ecd79a1da8c/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 Na3Rh(NO2)6 / R-3m (166) / materials id 14374](https://mdr.nims.go.jp/datasets/1c8f117e-e416-4ab9-82e9-36ee6fda4c93)

## 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>Rh</c><c>    102.90600000</c><c>     15.00000000</c><c>  PAW_PBE Rh_pv 25Jan2005               </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 Rh   1.0     7.9388904100000000    0.0000000000000000    0.0000000000000000    -3.9694452099999999    6.8752807799999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.8789092499999995 N O Na Rh  18  36   9   3Direct   0.5415972600000001  0.4584027400000000  0.2575136100000000   0.5415972600000001  0.0831945300000000  0.2575136100000000   0.9168054700000000  0.4584027400000000  0.2575136100000000   0.7498612000000000  0.8749305900000000  0.0758197200000000   0.1250694100000000  0.8749305900000000  0.0758197200000000   0.1250694100000000  0.2501388000000000  0.0758197200000000   0.2082639200000000  0.7917360800000000  0.5908469400000000   0.2082639200000000  0.4165278700000000  0.5908469400000000   0.5834721300000000  0.7917360800000000  0.5908469400000000   0.4165278700000000  0.2082639200000000  0.4091530600000000   0.7917360800000000  0.2082639200000000  0.4091530600000000   0.7917360800000000  0.5834721300000000  0.4091530600000000   0.8749305900000000  0.1250694100000000  0.9241802800000000   0.8749305900000000  0.7498612000000000  0.9241802800000000   0.2501388000000000  0.1250694100000000  0.9241802800000000   0.0831945300000000  0.5415972600000001  0.7424863900000001   0.4584027400000000  0.5415972600000001  0.7424863900000001   0.4584027400000000  0.9168054700000000  0.7424863900000001   0.7528269400000001  0.8764134600000000  0.1590454900000000   0.9138397300000000  0.4569198800000000  0.1742878400000000   0.5430801200000002  0.0861602700000000  0.1742878400000000   0.5430801200000002  0.4569198800000000  0.1742878400000000   0.2050564300000000  0.7949435700000000  0.0363209400000000   0.2050564300000000  0.4101128400000000  0.0363209400000000   0.5898871600000000  0.7949435700000000  0.0363209400000000   0.0767795000000000  0.5383897600000001  0.2970123900000000   0.4616102400000000  0.5383897600000001  0.2970123900000000   0.4616102400000000  0.9232205000000000  0.2970123900000000   0.1235865400000000  0.8764134600000000  0.1590454900000000   0.1235865400000000  0.2471730600000000  0.1590454900000000   0.4194936000000000  0.2097467900000000  0.4923788300000000   0.5805064000000000  0.7902532100000000  0.5076211700000000   0.2097467900000000  0.4194936000000000  0.5076211700000000   0.2097467900000000  0.7902532100000000  0.5076211700000000   0.8717231000000000  0.1282769000000000  0.3696542700000000   0.8717231000000000  0.7434461700000000  0.3696542700000000   0.2565538300000000  0.1282769000000000  0.3696542700000000   0.7434461700000000  0.8717231000000000  0.6303457299999999   0.1282769000000000  0.8717231000000000  0.6303457299999999   0.1282769000000000  0.2565538300000000  0.6303457299999999   0.7902532100000000  0.2097467900000000  0.4923788300000000   0.7902532100000000  0.5805064000000000  0.4923788300000000   0.0861602700000000  0.5430801200000002  0.8257121600000000   0.2471730600000000  0.1235865400000000  0.8409545100000000   0.8764134600000000  0.7528269400000001  0.8409545100000000   0.8764134600000000  0.1235865400000000  0.8409545100000000   0.5383897600000001  0.4616102400000000  0.7029876100000000   0.5383897600000001  0.0767795000000000  0.7029876100000000   0.9232205000000000  0.4616102400000000  0.7029876100000000   0.4101128400000000  0.2050564300000000  0.9636790600000000   0.7949435700000000  0.2050564300000000  0.9636790600000000   0.7949435700000000  0.5898871600000000  0.9636790600000000   0.4569198800000000  0.5430801200000002  0.8257121600000000   0.4569198800000000  0.9138397300000000  0.8257121600000000   0.3333333300000000  0.6666666700000000  0.4010718600000000   0.3333333300000000  0.6666666700000000  0.9322614700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.7344051899999999   0.0000000000000000  0.0000000000000000  0.2655948100000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.0677385300000000   0.6666666700000000  0.3333333300000000  0.5989281399999999   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