# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c78f41cb-3a98-451c-8fa7-13589c31d351/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 Rb2NaNb6(PO8)3 / C2 (5) / materials id 677731](https://mdr.nims.go.jp/datasets/bb1e7ab4-3a15-45c3-82bb-9dcc342de961)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  24</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  96</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 Rb Na Nb P O   1.0    10.4545443599999999    0.0000000000000000   -0.0061386100000000     0.0000000000000000   13.4313852600000008    0.0000000000000000    -3.4855832400000000    0.0000000000000000    7.7718740200000003 Rb Na Nb P O   4   2  12   6  48Direct   0.2514986900000000  0.8490946400000000  0.7892227700000000   0.7485013100000000  0.8490946400000000  0.2107772300000000   0.7514986900000000  0.3490946400000000  0.7892227700000000   0.2485013100000000  0.3490946400000000  0.2107772300000000   0.5000000000000000  0.5029673600000000  0.0000000000000000   0.0000000000000000  0.0029673600000000  0.0000000000000000   0.2433706100000000  0.0987061800000000  0.4607464400000000   0.5935482700000000  0.0604850000000000  0.8494266000000000   0.4064517300000000  0.0604850000000000  0.1505734000000000   0.7566293900000001  0.0987061800000000  0.5392535600000000   0.3062280100000000  0.8416906800000000  0.3429249400000000   0.6937719900000000  0.8416906800000000  0.6570750599999999   0.7433706099999999  0.5987061800000000  0.4607464400000000   0.0935482700000000  0.5604850000000000  0.8494266000000000   0.9064517300000000  0.5604850000000000  0.1505734000000000   0.2566293900000000  0.5987061800000000  0.5392535600000000   0.8062280100000000  0.3416906800000000  0.3429249400000000   0.1937719900000000  0.3416906800000000  0.6570750599999999   0.5000000000000000  0.2719111500000000  0.0000000000000000   0.3836054900000000  0.6133772700000000  0.2289048500000000   0.6163945100000000  0.6133772700000000  0.7710951500000001   0.0000000000000000  0.7719111500000000  0.0000000000000000   0.8836054900000000  0.1133772700000000  0.2289048500000000   0.1163945100000000  0.1133772700000000  0.7710951500000001   0.3963683000000000  0.3417531500000000  0.8614828900000000   0.7346928400000000  0.7372089399999999  0.5225760100000000   0.2020786800000000  0.0583758300000000  0.9421818500000000   0.1480382000000000  0.0643482100000000  0.6279296900000000   0.5798190999999999  0.2089061700000000  0.9190431300000000   0.6036317000000000  0.3417531500000000  0.1385171100000000   0.3046199200000000  0.1226625600000000  0.2855884900000000   0.4201809000000000  0.2089061700000000  0.0809568700000000   0.4235988100000000  0.0764020300000000  0.6503320000000000   0.2406747000000000  0.9482162000000000  0.4309064200000000   0.6953800800000001  0.1226625600000000  0.7144115100000000   0.5764011900000000  0.0764020300000000  0.3496680000000000   0.3602161600000000  0.9297090800000000  0.1853457800000000   0.5000000000000000  0.0258024100000000  0.0000000000000000   0.6397838400000000  0.9297090800000000  0.8146542200000000   0.2653071600000000  0.7372089399999999  0.4774239900000000   0.5000000000000000  0.8466125400000000  0.5000000000000000   0.8519618000000000  0.0643482100000000  0.3720703100000000   0.7593253000000000  0.9482162000000000  0.5690935800000000   0.7979213199999999  0.0583758300000000  0.0578181500000000   0.3505556600000000  0.7250390900000000  0.2101446900000000   0.6494443400000001  0.7250390900000000  0.7898553100000000   0.4601901800000000  0.5973282300000000  0.7364332900000000   0.5398098200000000  0.5973282300000000  0.2635667100000000   0.8963683000000000  0.8417531500000000  0.8614828900000000   0.2346928400000000  0.2372089400000000  0.5225760100000000   0.7020786800000001  0.5583758300000000  0.9421818500000000   0.6480382000000000  0.5643482100000000  0.6279296900000000   0.0798191000000000  0.7089061700000000  0.9190431300000000   0.1036317000000000  0.8417531500000000  0.1385171100000000   0.8046199199999999  0.6226625600000000  0.2855884900000000   0.9201809000000000  0.7089061700000000  0.0809568700000000   0.9235988100000000  0.5764020300000000  0.6503320000000000   0.7406747000000000  0.4482162000000000  0.4309064200000000   0.1953800800000000  0.6226625600000000  0.7144115100000000   0.0764011900000000  0.5764020300000000  0.3496680000000000   0.8602161600000000  0.4297090800000000  0.1853457800000000   0.0000000000000000  0.5258024100000001  0.0000000000000000   0.1397838400000000  0.4297090800000000  0.8146542200000000   0.7653071600000000  0.2372089400000000  0.4774239900000000   0.0000000000000000  0.3466125400000000  0.5000000000000000   0.3519618000000000  0.5643482100000000  0.3720703100000000   0.2593253000000000  0.4482162000000000  0.5690935800000000   0.2979213200000000  0.5583758300000000  0.0578181500000000   0.8505556599999999  0.2250390900000000  0.2101446900000000   0.1494443400000000  0.2250390900000000  0.7898553100000000   0.9601901800000000  0.0973282300000000  0.7364332900000000   0.0398098200000000  0.0973282300000000  0.2635667100000000vasp-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     1     3 0.000 0.000 0.000