# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a8742251-f3d1-4ed1-a1e1-6ccc1871d9dc/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 Li2U3P2O15 / I4_1/amd (141) / materials id 559539](https://mdr.nims.go.jp/datasets/f7f422d0-455b-49fe-bbac-ce49403ce810)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  12</c><c>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 06Sep2000                   </c></rc>    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  60</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 = 648.744200     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 Li U P O   1.0     7.1267753699999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.1267753699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   25.0729389800000000 Li U P O   8  12   8  60Direct   0.5000000000000000  0.5000000000000000  0.1844162000000000   0.5000000000000000  0.0000000000000000  0.4344162000000000   0.0000000000000000  0.5000000000000000  0.5655838000000000   0.0000000000000000  0.0000000000000000  0.3155838000000000   0.0000000000000000  0.0000000000000000  0.6844162000000000   0.0000000000000000  0.5000000000000000  0.9344162000000000   0.5000000000000000  0.0000000000000000  0.0655838000000000   0.5000000000000000  0.5000000000000000  0.8155838000000000   0.5000000000000000  0.5000000000000000  0.4160649600000000   0.0000000000000000  0.5000000000000000  0.3339350400000000   0.5000000000000000  0.5000000000000000  0.5839350400000001   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.1660649600000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.9160649600000000   0.5000000000000000  0.0000000000000000  0.8339350400000000   0.0000000000000000  0.0000000000000000  0.0839350400000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.6660649599999999   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2115276800000000   0.0000000000000000  0.5000000000000000  0.4615276800000000   0.5000000000000000  0.0000000000000000  0.5384723200000000   0.5000000000000000  0.5000000000000000  0.2884723200000000   0.5000000000000000  0.5000000000000000  0.7115276800000000   0.5000000000000000  0.0000000000000000  0.9615276800000000   0.0000000000000000  0.5000000000000000  0.0384723200000000   0.0000000000000000  0.0000000000000000  0.7884723200000000   0.0000000000000000  0.7544873100000000  0.3369173700000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.3269177400000000  0.2513831700000000   0.0000000000000000  0.8311039800000000  0.1725194800000000   0.5000000000000000  0.2455126900000000  0.4130826300000000   0.5000000000000000  0.6730822599999999  0.2513831700000000   0.6730822599999999  0.0000000000000000  0.5013831700000000   0.2544873100000000  0.5000000000000000  0.1630826300000000   0.1688960200000000  0.5000000000000000  0.4225194800000000   0.8311039800000000  0.5000000000000000  0.4225194800000000   0.5000000000000000  0.7544873100000000  0.4130826300000000   0.7455126900000000  0.5000000000000000  0.1630826300000000   0.5000000000000000  0.8311039800000000  0.5774805199999999   0.3269177400000000  0.0000000000000000  0.5013831700000000   0.0000000000000000  0.2455126900000000  0.3369173700000000   0.5000000000000000  0.0000000000000000  0.1785299700000000   0.2455126900000000  0.5000000000000000  0.5869173700000000   0.0000000000000000  0.0000000000000000  0.5714700300000000   0.3311039800000000  0.5000000000000000  0.3274805200000000   0.1730822600000000  0.0000000000000000  0.2486168300000000   0.5000000000000000  0.1688960200000000  0.5774805199999999   0.6688960200000000  0.5000000000000000  0.3274805200000000   0.0000000000000000  0.6730822599999999  0.4986168300000000   0.5000000000000000  0.0000000000000000  0.3214700300000000   0.0000000000000000  0.1688960200000000  0.1725194800000000   0.0000000000000000  0.0000000000000000  0.4285299700000000   0.7544873100000000  0.5000000000000000  0.5869173700000000   0.8269177400000001  0.0000000000000000  0.2486168300000000   0.0000000000000000  0.3269177400000000  0.4986168300000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.2544873100000000  0.8369173700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.8269177400000001  0.7513831700000000   0.5000000000000000  0.3311039800000000  0.6725194800000001   0.0000000000000000  0.7455126900000000  0.9130826300000000   0.0000000000000000  0.1730822600000000  0.7513831700000000   0.1730822600000000  0.5000000000000000  0.0013831700000000   0.7544873100000000  0.0000000000000000  0.6630826300000000   0.6688960200000000  0.0000000000000000  0.9225194800000001   0.3311039800000000  0.0000000000000000  0.9225194800000001   0.0000000000000000  0.2544873100000000  0.9130826300000000   0.2455126900000000  0.0000000000000000  0.6630826300000000   0.0000000000000000  0.3311039800000000  0.0774805200000000   0.8269177400000001  0.5000000000000000  0.0013831700000000   0.5000000000000000  0.7455126900000000  0.8369173700000000   0.0000000000000000  0.5000000000000000  0.6785299700000000   0.7455126900000000  0.0000000000000000  0.0869173700000000   0.5000000000000000  0.5000000000000000  0.0714700300000000   0.8311039800000000  0.0000000000000000  0.8274805199999999   0.6730822599999999  0.5000000000000000  0.7486168300000000   0.0000000000000000  0.6688960200000000  0.0774805200000000   0.1688960200000000  0.0000000000000000  0.8274805199999999   0.5000000000000000  0.1730822600000000  0.9986168300000000   0.0000000000000000  0.5000000000000000  0.8214700300000000   0.5000000000000000  0.6688960200000000  0.6725194800000001   0.5000000000000000  0.5000000000000000  0.9285299700000000   0.2544873100000000  0.0000000000000000  0.0869173700000000   0.3269177400000000  0.5000000000000000  0.7486168300000000   0.5000000000000000  0.8269177400000001  0.9986168300000000   0.5000000000000000  0.0000000000000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     3     1 0.000 0.000 0.000