# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e91e1856-d167-498d-b8f4-e6b88d38a5bb/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 KNa3Al4(SiO4)4 / P6_3 (173) / materials id 559901](https://mdr.nims.go.jp/datasets/1f8b238a-d1b3-4eb9-a2a9-bcb1db086d71)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</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 K Na Al Si O   1.0    10.0039494199999996    0.0000000100000000    0.0000000000000000    -5.0019747099999998    8.6636743299999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4328666699999992 K Na Al Si O   2   6   8   8  32Direct   0.0000000000000000  0.0000000000000000  0.9936815800000000   0.0000000000000000  0.0000000000000000  0.4936815800000000   0.4472975500000000  0.0046122900000000  0.4997808000000000   0.9953877100000000  0.4426852600000000  0.4997808000000000   0.4426852600000000  0.4472975500000000  0.9997808000000000   0.0046122900000000  0.5573147400000000  0.9997808000000000   0.5527024500000000  0.9953877100000000  0.9997808000000000   0.5573147400000000  0.5527024500000000  0.4997808000000000   0.6683724200000001  0.9112417200000000  0.6867660600000001   0.7571307000000000  0.6683724200000001  0.1867660600000000   0.6666666700000000  0.3333333300000000  0.6977214000000000   0.3333333300000000  0.6666666700000000  0.1977214000000000   0.0887582800000000  0.7571307000000000  0.6867660600000001   0.9112417200000000  0.2428693000000000  0.1867660600000000   0.3316275800000000  0.0887582800000000  0.1867660600000000   0.2428693000000000  0.3316275800000000  0.6867660600000001   0.9105359900000000  0.2429341400000000  0.8153015000000000   0.2429341400000000  0.3323981400000000  0.3153015000000000   0.7570658600000000  0.6676018600000000  0.8153015000000000   0.6676018600000000  0.9105359900000000  0.3153015000000000   0.3333333300000000  0.6666666700000000  0.8008377400000000   0.6666666700000000  0.3333333300000000  0.3008377400000000   0.3323981400000000  0.0894640100000000  0.8153015000000000   0.0894640100000000  0.7570658600000000  0.3153015000000000   0.2235726500000000  0.9389778700000000  0.3208090200000000   0.7764273500000000  0.0610221300000000  0.8208090200000000   0.9840627199999999  0.2937955100000000  0.9931933100000000   0.9560281300000000  0.7355584900000001  0.1893150500000000   0.0610221300000000  0.2845947800000000  0.3208090200000000   0.7795303500000000  0.0439718700000000  0.1893150500000000   0.2644415100000000  0.2204696500000000  0.1893150500000000   0.4886040600000000  0.8424681000000001  0.2617030700000000   0.7154052200000001  0.7764273500000000  0.3208090200000000   0.6461359500000000  0.4886040600000000  0.7617030700000000   0.1684338000000000  0.6428096000000000  0.7381719900000000   0.3097328000000000  0.0159372800000000  0.9931933100000000   0.8424681000000001  0.3538640500000000  0.7617030700000000   0.5256242000000000  0.1684338000000000  0.2381719900000000   0.6428096000000000  0.4743758000000000  0.2381719900000000   0.7062044900000000  0.6902672000000001  0.9931933100000000   0.5113959400000000  0.1575319000000000  0.7617030700000000   0.3538640500000000  0.5113959400000000  0.2617030700000000   0.8315662000000000  0.3571904000000000  0.2381719900000000   0.2937955100000000  0.3097328000000000  0.4931933100000000   0.0159372800000000  0.7062044900000000  0.4931933100000000   0.1575319000000000  0.6461359500000000  0.2617030700000000   0.0439718700000000  0.2644415100000000  0.6893150500000000   0.7355584900000001  0.7795303500000000  0.6893150500000000   0.4743758000000000  0.8315662000000000  0.7381719900000000   0.2845947800000000  0.2235726500000000  0.8208090200000000   0.6666666700000000  0.3333333300000000  0.4926369100000000   0.3571904000000000  0.5256242000000000  0.7381719900000000   0.9389778700000000  0.7154052200000001  0.8208090200000000   0.6902672000000001  0.9840627199999999  0.4931933100000000   0.3333333300000000  0.6666666700000000  0.9926369100000000   0.2204696500000000  0.9560281300000000  0.6893150500000000vasp-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