# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bc22cfe2-8a04-4af1-b2ec-26b02c937bea/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 KYP2O7 / Cmcm (63) / materials id 561141](https://mdr.nims.go.jp/datasets/8f61dcd2-374b-47ff-bb59-e8f0fbc73f4c)

## 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>   8</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  56</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 Y P O   1.0     5.7337186400000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.2469751000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.2332990200000005 K Y P O   4   4   8  28Direct   0.0000000000000000  0.1949676400000000  0.7500000000000000   0.0000000000000000  0.8050323600000000  0.2500000000000000   0.5000000000000000  0.6949676400000000  0.7500000000000000   0.5000000000000000  0.3050323600000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.8561328900000000  0.6287627300000000   0.0000000000000000  0.1438671100000000  0.3712372700000000   0.0000000000000000  0.8561328900000000  0.8712372700000000   0.0000000000000000  0.1438671100000000  0.1287627300000000   0.5000000000000000  0.3561328900000000  0.6287627300000000   0.5000000000000000  0.6438671100000000  0.3712372700000000   0.5000000000000000  0.3561328900000000  0.8712372700000000   0.5000000000000000  0.6438671100000000  0.1287627300000000   0.7787143700000000  0.0525287800000000  0.3769312400000000   0.0000000000000000  0.2727101900000000  0.4474732000000000   0.2212856300000000  0.9474712199999999  0.6230687600000000   0.2212856300000000  0.9474712199999999  0.8769312400000000   0.0000000000000000  0.7272898100000000  0.5525268000000000   0.2212856300000000  0.0525287800000000  0.1230687600000000   0.0000000000000000  0.7272898100000000  0.9474732000000000   0.0000000000000000  0.2727101900000000  0.0525268000000000   0.2212856300000000  0.0525287800000000  0.3769312400000000   0.0000000000000000  0.2192500000000000  0.2500000000000000   0.7787143700000000  0.9474712199999999  0.6230687600000000   0.7787143700000000  0.9474712199999999  0.8769312400000000   0.0000000000000000  0.7807500000000001  0.7500000000000000   0.7787143700000000  0.0525287800000000  0.1230687600000000   0.2787143700000000  0.5525287800000001  0.3769312400000000   0.5000000000000000  0.7727101900000000  0.4474732000000000   0.7212856300000000  0.4474712200000000  0.6230687600000000   0.7212856300000000  0.4474712200000000  0.8769312400000000   0.5000000000000000  0.2272898100000000  0.5525268000000000   0.7212856300000000  0.5525287800000001  0.1230687600000000   0.5000000000000000  0.2272898100000000  0.9474732000000000   0.5000000000000000  0.7727101900000000  0.0525268000000000   0.7212856300000000  0.5525287800000001  0.3769312400000000   0.5000000000000000  0.7192499999999999  0.2500000000000000   0.2787143700000000  0.4474712200000000  0.6230687600000000   0.2787143700000000  0.4474712200000000  0.8769312400000000   0.5000000000000000  0.2807500000000000  0.7500000000000000   0.2787143700000000  0.5525287800000001  0.1230687600000000vasp-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     3     2     2 0.000 0.000 0.000