# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/78fb4f92-2afc-4840-8e1f-d88369315368/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 NaGe4(PO4)3 / R3c (161) / materials id 558862](https://mdr.nims.go.jp/datasets/2c9bd315-e941-4fc8-b274-01b5d03415e1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</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>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  18</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  72</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 Ge P O   1.0     9.4466042899999998    0.0000000000000000    0.0000000000000000    -4.7233021199999996    8.1809992699999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   23.6248373399999991 Na Ge P O   6  24  18  72Direct   0.6666666700000000  0.3333333300000000  0.1187682900000000   0.0000000000000000  0.0000000000000000  0.2854349500000000   0.3333333300000000  0.6666666700000000  0.4521016200000000   0.6666666700000000  0.3333333300000000  0.6187682900000000   0.0000000000000000  0.0000000000000000  0.7854349500000000   0.3333333300000000  0.6666666700000000  0.9521016200000000   0.6666666700000000  0.3333333300000000  0.2600428900000000   0.6059497700000001  0.8629348200000000  0.2308138200000000   0.2726164300000000  0.0763482600000000  0.0641471600000000   0.3333333300000000  0.6666666700000000  0.0933762200000000   0.9236517399999999  0.1962681600000000  0.0641471600000000   0.1370651800000000  0.7430149200000000  0.2308138200000000   0.8037318400000000  0.7273835700000000  0.0641471600000000   0.2569850800000000  0.3940502300000000  0.2308138200000000   0.3333333300000000  0.6666666700000000  0.5933762200000000   0.2726164300000000  0.1962681600000000  0.5641471600000000   0.9392831000000000  0.4096815900000000  0.3974804900000000   0.0000000000000000  0.0000000000000000  0.4267095500000000   0.5903184100000001  0.5296014900000000  0.3974804900000000   0.8037318400000000  0.0763482600000000  0.5641471600000000   0.4703985100000000  0.0607169000000000  0.3974804900000000   0.9236517399999999  0.7273835700000000  0.5641471600000000   0.0000000000000000  0.0000000000000000  0.9267095500000000   0.9392831000000000  0.5296014900000000  0.8974804900000000   0.6059497700000001  0.7430149200000000  0.7308138200000001   0.6666666700000000  0.3333333300000000  0.7600428900000000   0.2569850800000000  0.8629348200000000  0.7308138200000001   0.4703985100000000  0.4096815900000000  0.8974804900000000   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0.3000422200000000   0.8951511100000000  0.6264116800000000  0.0174549700000000   0.1753161500000000  0.6785365999999999  0.0444297500000000   0.7069216500000000  0.7715155600000000  0.1841216300000000   0.5951512600000000  0.5192625300000000  0.0682924200000000   0.3214634000000000  0.4967795600000000  0.0444297500000000   0.1887981300000000  0.8708056800000000  0.3000422200000000   0.6547967299999999  0.4913505200000000  0.2110964200000000   0.6820075600000000  0.8112018700000000  0.3000422200000000   0.3486742200000000  0.2041390100000000  0.1333755500000000   0.5086494800000000  0.1634462300000000  0.2110964200000000   0.8140708100000000  0.0715154000000000  0.2349590900000000   0.1474041400000000  0.4092220600000000  0.4016257500000000   0.5032204400000000  0.6785365999999999  0.5444297499999999   0.3979272600000000  0.4381822200000000  0.3507883000000000   0.5907779399999999  0.7381820700000000  0.4016257500000000   0.7312605900000000  0.6264116800000000  0.5174549700000000   0.1698871100000000  0.1580171800000000  0.3777630800000000   0.4625276600000000  0.4778685400000000  0.4667088800000000   0.5951512600000000  0.0758887300000000  0.5682924200000000   0.8951511100000000  0.2687394100000000  0.5174549700000000   0.5221314600000000  0.9846591099999999  0.4667088800000000   0.9241112700000000  0.5192625300000000  0.5682924200000000   0.0402549800000000  0.6020727400000000  0.3507883000000000   0.7958609900000000  0.6513257800000001  0.6333755500000000   0.5618177799999999  0.9597450199999999  0.3507883000000000   0.8419828200000000  0.0118699300000000  0.3777630800000000   0.3735883200000000  0.1048488900000000  0.5174549700000000   0.2618179300000000  0.8525958600000000  0.4016257500000000   0.9881300700000000  0.8301128900000000  0.3777630800000000   0.8554648000000000  0.2041390100000000  0.6333755500000000   0.3214634000000000  0.8246838500000000  0.5444297499999999   0.3486742200000000  0.1445352000000000  0.6333755500000000   0.0153408900000000  0.5374723400000000  0.4667088800000000   0.1753161500000000  0.4967795600000000  0.5444297499999999   0.4807374700000000  0.4048487400000000  0.5682924200000000   0.8140708100000000  0.7425553899999999  0.7349590900000000   0.1698871100000000  0.0118699300000000  0.8777630800000000   0.0645939300000000  0.7715155600000000  0.6841216299999999   0.2574446100000000  0.0715154000000000  0.7349590900000000   0.3979272600000000  0.9597450199999999  0.8507883000000001   0.8365537700000000  0.4913505200000000  0.7110964200000001   0.1291943200000000  0.8112018700000000  0.8000422200000000   0.2618179300000000  0.4092220600000000  0.9016257500000000   0.5618177799999999  0.6020727400000000  0.8507883000000001   0.1887981300000000  0.3179924400000000  0.8000422200000000   0.5907779399999999  0.8525958600000000  0.9016257500000000   0.7069216500000000  0.9354060700000000  0.6841216299999999   0.4625276600000000  0.9846591099999999  0.9667088800000000   0.2284844400000000  0.2930783500000000  0.6841216299999999   0.5086494800000000  0.3452032700000000  0.7110964200000001   0.0402549800000000  0.4381822200000000  0.8507883000000001   0.9284846000000000  0.1859291900000000  0.7349590900000000   0.6547967299999999  0.1634462300000000  0.7110964200000001   0.5221314600000000  0.5374723400000000  0.9667088800000000   0.9881300700000000  0.1580171800000000  0.8777630800000000   0.0153408900000000  0.4778685400000000  0.9667088800000000   0.6820075600000000  0.8708056800000000  0.8000422200000000   0.8419828200000000  0.8301128900000000  0.8777630800000000   0.1474041400000000  0.7381820700000000  0.9016257500000000vasp-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     1 0.000 0.000 0.000