# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/85ae3e0c-cafd-469c-a442-cdd47fa6a2c7/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 Na7Zr6F31 / R3 (146) / materials id 33872](https://mdr.nims.go.jp/datasets/8f98fe29-c5c8-4337-9635-43c665512b13)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  93</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  21</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  18</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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 F Na Zr   1.0    13.7581568300000008   -0.0000000100000000    0.0000000000000000    -6.8790784199999999   11.9149133299999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4302051900000006 F Na Zr  93  21  18Direct   0.5417342900000000  0.8223079600000001  0.6687161900000000   0.6282782400000000  0.9050505300000000  0.4280559300000000   0.7134172800000000  0.5393049000000000  0.3314346500000000   0.7785190800000000  0.0918027700000000  0.2466259800000000   0.7296577700000000  0.6313590400000000  0.5789515300000000   0.6905926099999999  0.7768197400000000  0.7617533700000000   0.8258876300000000  0.2865827200000000  0.3314346500000000   0.8790460000000000  0.9663759500000000  0.2161977000000000   0.9081972300000000  0.6867163000000001  0.2466259800000000   0.8732349699999999  0.8191306200000000  0.3980381100000000   0.8129229099999999  0.9434107000000000  0.6050768500000000   0.9458956500000000  0.1267650300000000  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0.7761431400000001  0.4965256200000000   0.7731308900000000  0.0763067700000000  0.5125228600000000   0.9236932300000000  0.6968241200000000  0.5125228600000000   0.0000000000000000  0.0000000000000000  0.5038231799999999   0.0825771300000000  0.3064340000000000  0.4965256200000000   0.2238568600000000  0.9174228700000000  0.4965256200000000   0.3031758800000000  0.2268691100000000  0.5125228600000000   0.3602326700000000  0.1094764700000000  0.8298589500000000   0.4397975500000000  0.4096401000000000  0.8458561900000000   0.5903598999999999  0.0301574500000000  0.8458561900000000   0.6666666700000000  0.3333333300000000  0.8371565100000000   0.7492438000000000  0.6397673300000000  0.8298589500000000   0.8905235300000000  0.2507562000000000  0.8298589500000000   0.9698425500000000  0.5602024500000000  0.8458561900000000   0.0268993400000000  0.4428098000000000  0.1631922800000000   0.1064642200000000  0.7429734299999999  0.1791895300000000   0.2570265700000000  0.3634907900000000  0.1791895300000000   0.3333333300000000  0.6666666700000000  0.1704898400000000   0.4159104700000000  0.9731006600000000  0.1631922800000000   0.5571902000000000  0.5840895300000000  0.1631922800000000   0.6365092100000000  0.8935357800000000  0.1791895300000000   0.8590810700000000  0.8051233799999999  0.1832628000000000   0.9460423099999999  0.1409189300000000  0.1832628000000000   0.8186162200000000  0.9505820600000000  0.8233509400000000   0.1948766200000000  0.0539576900000000  0.1832628000000000   0.0494179400000000  0.8680341600000000  0.8233509400000000   0.1319658400000000  0.1813837800000000  0.8233509400000000   0.5257477400000000  0.1384567100000000  0.5165961299999999   0.6127089700000000  0.4742522600000000  0.5165961299999999   0.4852828800000000  0.2839153900000000  0.1566842700000000   0.8615432900000000  0.3872910300000000  0.5165961299999999   0.7160846100000000  0.2013674900000000  0.1566842700000000   0.7986325100000000  0.5147171200000000  0.1566842700000000   0.1924144000000000  0.4717900500000000  0.8499294700000000   0.2793756400000000  0.8075856000000000  0.8499294700000000   0.1519495500000000  0.6172487300000000  0.4900176000000000   0.5282099499999999  0.7206243600000000  0.8499294700000000   0.3827512700000000  0.5347008200000001  0.4900176000000000   0.4652991800000000  0.8480504500000000  0.4900176000000000vasp-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