# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/17887aed-4793-406a-aa68-9e7af19d6031/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 K2LuZr(PO4)3 / P2_13 (198) / materials id 677250](https://mdr.nims.go.jp/datasets/f6afeb78-77db-44c3-b7a5-ffffd943e9bf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   4</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </c></rc>    <rc><c>   4</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</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 Lu Zr P O   1.0    10.3083318599999991    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3083318599999991    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3083318599999991 K Lu Zr P O   8   4   4  12  48Direct   0.0666716600000000  0.4333283400000000  0.5666716600000000   0.1979257500000000  0.8020742500000000  0.3020742500000000   0.3020742500000000  0.1979257500000000  0.8020742500000000   0.4333283400000000  0.5666716600000000  0.0666716600000000   0.5666716600000000  0.0666716600000000  0.4333283400000000   0.6979257500000000  0.6979257500000000  0.6979257500000000   0.8020742500000000  0.3020742500000000  0.1979257500000000   0.9333283400000000  0.9333283400000000  0.9333283400000000   0.1452495900000000  0.1452495900000000  0.1452495900000000   0.3547504100000000  0.8547504100000000  0.6452495899999999   0.6452495899999999  0.3547504100000000  0.8547504100000000   0.8547504100000000  0.6452495899999999  0.3547504100000000   0.0872500600000000  0.5872500600000000  0.9127499400000000   0.4127499400000000  0.4127499400000000  0.4127499400000000   0.5872500600000000  0.9127499400000000  0.0872500600000000   0.9127499400000000  0.0872500600000000  0.5872500600000000   0.0361802300000000  0.7717669400000000  0.6278492700000000   0.1278492700000000  0.4638197700000000  0.2282330600000000   0.2282330600000000  0.1278492700000000  0.4638197700000000   0.2717669400000000  0.8721507300000000  0.9638197700000000   0.3721507300000000  0.5361802300000000  0.7282330600000000   0.4638197700000000  0.2282330600000000  0.1278492700000000   0.5361802300000000  0.7282330600000000  0.3721507300000000   0.6278492700000000  0.0361802300000000  0.7717669400000000   0.7282330600000000  0.3721507300000000  0.5361802300000000   0.7717669400000000  0.6278492700000000  0.0361802300000000   0.8721507300000000  0.9638197700000000  0.2717669400000000   0.9638197700000000  0.2717669400000000  0.8721507300000000   0.0052220700000000  0.4152160000000000  0.8529435100000000   0.0364379500000000  0.5572229399999999  0.2991618200000000   0.0238333300000000  0.7055620899999999  0.7627238500000000   0.0572229400000000  0.2008381800000000  0.9635620499999999   0.0770658600000000  0.3242539000000000  0.2342076600000000   0.0847840000000000  0.1470564900000000  0.5052220700000001   0.1470564900000000  0.5052220700000001  0.0847840000000000   0.1757461000000000  0.7657923400000000  0.5770658600000000   0.2055620900000000  0.7372761500000000  0.9761666700000000   0.2008381800000000  0.9635620499999999  0.0572229400000000   0.2372761500000000  0.5238333300000000  0.7944379100000000   0.2342076600000000  0.0770658600000000  0.3242539000000000   0.2657923400000000  0.9229341400000000  0.8242539000000000   0.2627238500000000  0.4761666700000000  0.2944379100000000   0.2991618200000000  0.0364379500000000  0.5572229399999999   0.2944379100000000  0.2627238500000000  0.4761666700000000   0.3242539000000000  0.2342076600000000  0.0770658600000000   0.3529435100000000  0.4947779300000000  0.5847840000000000   0.4152160000000000  0.8529435100000000  0.0052220700000000   0.4229341400000000  0.6757461000000000  0.7342076600000000   0.4427770600000000  0.7991618200000000  0.4635620500000000   0.4761666700000000  0.2944379100000000  0.2627238500000000   0.4635620500000000  0.4427770600000000  0.7991618200000000   0.4947779300000000  0.5847840000000000  0.3529435100000000   0.5052220700000001  0.0847840000000000  0.1470564900000000   0.5364379500000001  0.9427770600000001  0.7008381800000000   0.5238333300000000  0.7944379100000000  0.2372761500000000   0.5572229399999999  0.2991618200000000  0.0364379500000000   0.5770658600000000  0.1757461000000000  0.7657923400000000   0.5847840000000000  0.3529435100000000  0.4947779300000000   0.6470564900000000  0.9947779300000000  0.9152160000000000   0.6757461000000000  0.7342076600000000  0.4229341400000000   0.7055620899999999  0.7627238500000000  0.0238333300000000   0.7008381800000000  0.5364379500000001  0.9427770600000001   0.7372761500000000  0.9761666700000000  0.2055620900000000   0.7342076600000000  0.4229341400000000  0.6757461000000000   0.7657923400000000  0.5770658600000000  0.1757461000000000   0.7627238500000000  0.0238333300000000  0.7055620899999999   0.7991618200000000  0.4635620500000000  0.4427770600000000   0.7944379100000000  0.2372761500000000  0.5238333300000000   0.8242539000000000  0.2657923400000000  0.9229341400000000   0.8529435100000000  0.0052220700000000  0.4152160000000000   0.9152160000000000  0.6470564900000000  0.9947779300000000   0.9229341400000000  0.8242539000000000  0.2657923400000000   0.9427770600000001  0.7008381800000000  0.5364379500000001   0.9761666700000000  0.2055620900000000  0.7372761500000000   0.9635620499999999  0.0572229400000000  0.2008381800000000   0.9947779300000000  0.9152160000000000  0.6470564900000000vasp-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