# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c5cc8d1c-01c4-425e-81e8-5cddc1c12532/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 KNaSi2O5 / P2_1/c (14) / materials id 558129](https://mdr.nims.go.jp/datasets/b2e9238b-e5bb-4e63-a67f-7b72bf755c49)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  80</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 Si O   1.0     4.8669368500000001    0.0000000000000000   -0.0007222600000000     0.0000000000000000   13.6231843599999998    0.0000000000000000    -0.1656656100000000    0.0000000000000000    7.4953797700000004 K Na Si O   4   4   8  20Direct   0.6978536399999999  0.7997698500000000  0.2869853600000000   0.3021463600000000  0.2002301500000000  0.7130146399999999   0.3021463600000000  0.2997698500000000  0.2130146400000000   0.6978536399999999  0.7002301500000000  0.7869853600000000   0.7774215400000000  0.4065558100000000  0.9722731300000000   0.2225784600000000  0.5934441900000000  0.0277268700000000   0.7774215400000000  0.0934441900000000  0.4722731300000000   0.2225784600000000  0.9065558100000000  0.5277268700000000   0.3032485500000000  0.0486082300000000  0.2168699000000000   0.3032485500000000  0.4513917700000000  0.7168699000000001   0.6967514500000000  0.9513917700000000  0.7831300999999999   0.7968429299999999  0.3691291700000000  0.5145208400000000   0.7968429299999999  0.1308708300000000  0.0145208400000000   0.6967514500000000  0.5486082299999999  0.2831301000000000   0.2031570700000000  0.6308708300000000  0.4854791600000000   0.2031570700000000  0.8691291700000000  0.9854791600000000   0.3713927900000000  0.5691592000000000  0.3318785000000000   0.7169320000000000  0.2422836300000000  0.9915524999999999   0.2495914500000000  0.0733629900000000  0.4198995700000000   0.6286072100000000  0.4308408000000000  0.6681215000000000   0.8742207399999999  0.8845089699999999  0.9294960900000000   0.3713927900000000  0.9308408000000000  0.8318785000000000   0.7530845500000000  0.4301551200000000  0.3225990600000000   0.2495914500000000  0.4266370100000000  0.9198995700000000   0.2830680000000000  0.7577163700000000  0.0084475000000000   0.7504085500000000  0.5733629900000000  0.0801004300000000   0.2469154500000000  0.9301551200000000  0.1774009400000000   0.8742207399999999  0.6154910300000001  0.4294960900000000   0.1257792600000000  0.1154910300000000  0.0705039100000000   0.2830680000000000  0.7422836300000000  0.5084475000000002   0.1257792600000000  0.3845089700000000  0.5705039100000000   0.7504085500000000  0.9266370100000000  0.5801004300000000   0.7169320000000000  0.2577163700000000  0.4915525000000000   0.2469154500000000  0.5698448800000000  0.6774009400000001   0.6286072100000000  0.0691592000000000  0.1681215000000000   0.7530845500000000  0.0698448800000000  0.8225990599999999vasp-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     1     3 0.000 0.000 0.000