# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/613a2a88-b474-4378-aa05-7948185d6f8e/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 NaAl11O17 / R3m (160) / materials id 759230](https://mdr.nims.go.jp/datasets/ce0dc58d-c64b-4723-8773-657a7b14fc0e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   3</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  33</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  51</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 Na Al O   1.0     5.6144081899999998    0.0000000000000000    0.0000000000000000    -2.8072040800000000    4.8622201199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   33.9354925700000010 Na Al O   3  33  51Direct   0.3333333300000000  0.6666666700000000  0.4919615900000000   0.0000000000000000  0.0000000000000000  0.8252949300000000   0.6666666700000000  0.3333333300000000  0.1586282600000000   0.9974938800000001  0.4987469400000000  0.5954806699999999   0.3333333300000000  0.6666666700000000  0.6666371900000000   0.5012530600000000  0.4987469400000000  0.5954806699999999   0.5012530600000000  0.0025061200000000  0.5954806699999999   0.0000000000000000  0.0000000000000000  0.4503911400000000   0.0000000000000000  0.0000000000000000  0.5502301300000000   0.0000000000000000  0.0000000000000000  0.3499349100000000   0.0000000000000000  0.0000000000000000  0.6491840300000000   0.4995347500000000  0.9990694900000000  0.4041151600000000   0.4995347500000000  0.5004652500000000  0.4041151600000000   0.0009305100000000  0.5004652500000000  0.4041151600000000   0.6641605400000000  0.8320802700000001  0.9288140000000000   0.0000000000000000  0.0000000000000000  0.9999705200000000   0.1679197300000000  0.8320802700000001  0.9288140000000000   0.1679197300000000  0.3358394600000000  0.9288140000000000   0.6666666700000000  0.3333333300000000  0.7837244800000001   0.6666666700000000  0.3333333300000000  0.8835634600000000   0.6666666700000000  0.3333333300000000  0.6832682400000001   0.6666666700000000  0.3333333300000000  0.9825173699999999   0.1662014200000000  0.3324028200000000  0.7374485000000000   0.1662014200000000  0.8337985800000001  0.7374485000000000   0.6675971800000000  0.8337985800000001  0.7374485000000000   0.3308272100000000  0.1654136100000000  0.2621473400000000   0.6666666700000000  0.3333333300000000  0.3333038600000000   0.8345863900000000  0.1654136100000000  0.2621473400000000   0.8345863900000000  0.6691727900000000  0.2621473400000000   0.3333333300000000  0.6666666700000000  0.1170578100000000   0.3333333300000000  0.6666666700000000  0.2168967900000000   0.3333333300000000  0.6666666700000000  0.0166015700000000   0.3333333300000000  0.6666666700000000  0.3158507000000000   0.8328680800000000  0.6657361500000001  0.0707818300000000   0.8328680800000000  0.1671319200000000  0.0707818300000000   0.3342638500000000  0.1671319200000000  0.0707818300000000   0.6666666700000000  0.3333333300000000  0.6301478000000000   0.6666666700000000  0.3333333300000000  0.4277682300000000   0.1776940600000000  0.3553881400000000  0.6335237100000000   0.3526591200000000  0.1763295400000000  0.3668255200000000   0.1706258100000000  0.3412516100000000  0.4307969200000000   0.3356035900000000  0.1678017800000000  0.5707236900000000   0.1706258100000000  0.8293741900000000  0.4307969200000000   0.0000000000000000  0.0000000000000000  0.5002338500000000   0.8236704600000000  0.1763295400000000  0.3668255200000000   0.1776940600000000  0.8223059400000000  0.6335237100000000   0.8321982200000000  0.1678017800000000  0.5707236900000000   0.6587483900000000  0.8293741900000000  0.4307969200000000   0.8321982200000000  0.6643964099999999  0.5707236900000000   0.6446118599999999  0.8223059400000000  0.6335237100000000   0.8236704600000000  0.6473408800000000  0.3668255200000000   0.3333333300000000  0.6666666700000000  0.3699125000000000   0.3333333300000000  0.6666666700000000  0.5708511300000000   0.3333333300000000  0.6666666700000000  0.9634811300000000   0.3333333300000000  0.6666666700000000  0.7611015700000000   0.8443607300000000  0.6887214699999999  0.9668570399999999   0.0193257900000000  0.5096628800000000  0.7001588500000000   0.8372924700000000  0.6745849400000000  0.7641302500000000   0.0022702600000000  0.5011351100000000  0.9040570200000000   0.8372924700000000  0.1627075300000000  0.7641302500000000   0.6666666700000000  0.3333333300000000  0.8335671800000000   0.4903371200000000  0.5096628800000000  0.7001588500000000   0.8443607300000000  0.1556392700000000  0.9668570399999999   0.4988648900000000  0.5011351100000000  0.9040570200000000   0.3254150600000000  0.1627075300000000  0.7641302500000000   0.4988648900000000  0.9977297400000000  0.9040570200000000   0.3112785300000000  0.1556392700000000  0.9668570399999999   0.4903371200000000  0.9806742100000000  0.7001588500000000   0.0000000000000000  0.0000000000000000  0.7032458400000000   0.0000000000000000  0.0000000000000000  0.9041844600000000   0.0000000000000000  0.0000000000000000  0.2968144600000000   0.0000000000000000  0.0000000000000000  0.0944349000000000   0.5110274000000000  0.0220548000000000  0.3001903800000000   0.6859924500000000  0.8429962100000000  0.0334921900000000   0.5039591400000001  0.0079182700000000  0.0974635800000000   0.6689369199999999  0.8344684500000000  0.2373903500000000   0.5039591400000001  0.4960408600000000  0.0974635800000000   0.3333333300000000  0.6666666700000000  0.1669005100000000   0.1570037900000000  0.8429962100000000  0.0334921900000000   0.5110274000000000  0.4889726000000000  0.3001903800000000   0.1655315500000000  0.8344684500000000  0.2373903500000000   0.9920817300000000  0.4960408600000000  0.0974635800000000   0.1655315500000000  0.3310630800000000  0.2373903500000000   0.9779452000000000  0.4889726000000000  0.3001903800000000   0.1570037900000000  0.3140075500000000  0.0334921900000000   0.6666666700000000  0.3333333300000000  0.0365791700000000   0.6666666700000000  0.3333333300000000  0.2375178000000000vasp-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     4     4     1 0.000 0.000 0.000