# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a115b1f2-060e-439d-b9fe-f0cfd680a26a/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 K3Lu(PO4)2 / P-3 (147) / materials id 18150](https://mdr.nims.go.jp/datasets/07e75cc7-845d-4da0-aae1-0913efcf0a13)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  18</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   6</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </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 O P K Lu   1.0     9.6104147399999995   -0.0000000100000000    0.0000000000000000    -4.8052073599999998    8.3228633100000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.7050662299999999 O P K Lu  24   6   9   3Direct   0.5208865200000000  0.8585439100000000  0.8854904500000000   0.3376574100000000  0.4791134800000000  0.8854904500000000   0.1414560900000000  0.6623425900000000  0.8854904500000000   0.4791134800000000  0.1414560900000000  0.1145095500000000   0.6623425900000000  0.5208865200000000  0.1145095500000000   0.8585439100000000  0.3376574100000000  0.1145095500000000   0.6650839000000000  0.1510535900000000  0.7925604200000000   0.4859697000000000  0.3349161000000000  0.7925604200000000   0.8489464100000000  0.5140303000000002  0.7925604200000000   0.3349161000000000  0.8489464100000000  0.2074395800000000   0.5140303000000002  0.6650839000000000  0.2074395800000000   0.1510535900000000  0.4859697000000000  0.2074395800000000   0.8222344500000001  0.0073634000000000  0.8348017900000000   0.1851289500000000  0.1777655500000000  0.8348017900000000   0.9926366000000000  0.8148710500000000  0.8348017900000000   0.1777655500000000  0.9926366000000000  0.1651982100000000   0.8148710500000000  0.8222344500000001  0.1651982100000000   0.0073634000000000  0.1851289500000000  0.1651982100000000   0.9296669100000000  0.2989346800000000  0.4175283700000000   0.7010653200000000  0.6307322300000000  0.4175283700000000   0.3692677700000000  0.0703330900000000  0.4175283700000000   0.0703330900000000  0.7010653200000000  0.5824716300000000   0.2989346800000000  0.3692677700000000  0.5824716300000000   0.6307322300000000  0.9296669100000000  0.5824716300000000   0.6593774000000000  0.9870971100000000  0.7699782500000000   0.3277197000000000  0.3406226000000000  0.7699782500000000   0.0129028900000000  0.6722802999999999  0.7699782500000000   0.3406226000000000  0.0129028900000000  0.2300217500000000   0.6722802999999999  0.6593774000000000  0.2300217500000000   0.9870971100000000  0.3277197000000000  0.2300217500000000   0.6671194700000000  0.0016342800000000  0.2487745800000000   0.3345148000000000  0.3328805300000000  0.2487745800000000   0.9983657200000000  0.6654852000000000  0.2487745800000000   0.3328805300000000  0.9983657200000000  0.7512254200000000   0.6654852000000000  0.6671194700000000  0.7512254200000000   0.0016342800000000  0.3345148000000000  0.7512254200000000   0.3333333300000000  0.6666666700000000  0.5064955600000001   0.6666666700000000  0.3333333300000000  0.4935044400000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.0339652800000000   0.6666666700000000  0.3333333300000000  0.9660347200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     3 0.000 0.000 0.000