# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2d703e44-d7f5-400b-8e0a-8bc5e0bf6576/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 Nb2PbO6 / R3m (160) / materials id 558608](https://mdr.nims.go.jp/datasets/59da7872-47fd-4fbb-8e8c-37784187dccc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>   9</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  54</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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/POSCAR-unitcell Nb Pb O   1.0    10.5698364799999993    0.0000000000000000    0.0000000000000000    -5.2849182399999997    9.1537469100000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.5077783100000008 Nb Pb O  18   9  54Direct   0.6620108900000000  0.9811805700000000  0.4978626700000000   0.3191696500000000  0.9811805700000000  0.4978626700000000   0.0188194300000000  0.3379891100000000  0.4978626700000000   0.0188194300000000  0.6808303499999999  0.4978626700000000   0.3191696500000000  0.3379891100000000  0.4978626700000000   0.6620108900000000  0.6808303499999999  0.4978626700000000   0.3286775600000000  0.3145139000000000  0.8311960000000000   0.9858363200000000  0.3145139000000000  0.8311960000000000   0.6854861000000000  0.6713224400000000  0.8311960000000000   0.6854861000000000  0.0141636800000000  0.8311960000000000   0.9858363200000000  0.6713224400000000  0.8311960000000000   0.3286775600000000  0.0141636800000000  0.8311960000000000   0.9953442300000001  0.6478472300000000  0.1645293300000000   0.6525029900000000  0.6478472300000000  0.1645293300000000   0.3521527700000000  0.0046557700000000  0.1645293300000000   0.3521527700000000  0.3474970100000000  0.1645293300000000   0.6525029900000000  0.0046557700000000  0.1645293300000000   0.9953442300000001  0.3474970100000000  0.1645293300000000   0.0000000000000000  0.0000000000000000  0.6507140900000000   0.0000000000000000  0.0000000000000000  0.3457241700000000   0.0000000000000000  0.0000000000000000  0.9961698000000000   0.6666666700000000  0.3333333300000000  0.9840474200000000   0.6666666700000000  0.3333333300000000  0.6790575000000000   0.6666666700000000  0.3333333300000000  0.3295031300000000   0.3333333300000000  0.6666666700000000  0.3173807500000000   0.3333333300000000  0.6666666700000000  0.0123908300000000   0.3333333300000000  0.6666666700000000  0.6628364600000001   0.8182042000000000  0.1817958000000000  0.4770283700000000   0.2758758800000000  0.2762633800000000  0.6752328700000000   0.8497004200000000  0.1502995800000000  0.2115270600000000   0.5275670600000000  0.7637835300000000  0.5378991600000000   0.0931560100000000  0.9068439900000000  0.4832850200000000   0.3635915900000000  0.1817958000000000  0.4770283700000000   0.8182042000000000  0.6364084100000000  0.4770283700000000   0.0003875000000000  0.7241241199999999  0.6752328700000000   0.2362164700000000  0.4724329400000000  0.5378991600000000   0.0931560100000000  0.1863120200000000  0.4832850200000000   0.2758758800000000  0.9996125000000000  0.6752328700000000   0.3005991700000000  0.1502995800000000  0.2115270600000000   0.0003875000000000  0.2762633800000000  0.6752328700000000   0.7237366199999999  0.9996125000000000  0.6752328700000000   0.7237366199999999  0.7241241199999999  0.6752328700000000   0.8136879800000000  0.9068439900000000  0.4832850200000000   0.8497004200000000  0.6994008300000000  0.2115270600000000   0.2362164700000000  0.7637835300000000  0.5378991600000000   0.4848708700000000  0.5151291300000000  0.8103617000000000   0.9425425500000000  0.6095967099999999  0.0085662100000000   0.5163670899999999  0.4836329100000000  0.5448604000000000   0.1942337300000000  0.0971168600000000  0.8712325000000000   0.7598226800000000  0.2401773200000000  0.8166183499999999   0.0302582600000000  0.5151291300000000  0.8103617000000000   0.4848708700000000  0.9697417400000000  0.8103617000000000   0.6670541600000000  0.0574574500000000  0.0085662100000000   0.9028831400000000  0.8057662700000000  0.8712325000000000   0.7598226800000000  0.5196453500000000  0.8166183499999999   0.9425425500000000  0.3329458400000000  0.0085662100000000   0.9672658400000000  0.4836329100000000  0.5448604000000000   0.6670541600000000  0.6095967099999999  0.0085662100000000   0.3904032900000000  0.3329458400000000  0.0085662100000000   0.3904032900000000  0.0574574500000000  0.0085662100000000   0.4803546500000000  0.2401773200000000  0.8166183499999999   0.5163670899999999  0.0327341600000000  0.5448604000000000   0.9028831400000000  0.0971168600000000  0.8712325000000000   0.1515375400000000  0.8484624600000000  0.1436950300000000   0.6092092200000000  0.9429300500000000  0.3418995400000000   0.1830337500000000  0.8169662500000000  0.8781937300000000   0.8609004000000000  0.4304502000000000  0.2045658300000000   0.4264893500000000  0.5735106500000000  0.1499516900000000   0.6969249300000000  0.8484624600000000  0.1436950300000000   0.1515375400000000  0.3030750700000000  0.1436950300000000   0.3337208300000000  0.3907907800000000  0.3418995400000000   0.5695498000000000  0.1390996000000000  0.2045658300000000   0.4264893500000000  0.8529786800000000  0.1499516900000000   0.6092092200000000  0.6662791699999999  0.3418995400000000   0.6339325000000000  0.8169662500000000  0.8781937300000000   0.3337208300000000  0.9429300500000000  0.3418995400000000   0.0570699500000000  0.6662791699999999  0.3418995400000000   0.0570699500000000  0.3907907800000000  0.3418995400000000   0.1470213200000000  0.5735106500000000  0.1499516900000000   0.1830337500000000  0.3660675000000000  0.8781937300000000   0.5695498000000000  0.4304502000000000  0.2045658300000000vasp-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     2     2 0.000 0.000 0.000