# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d9980132-110e-441a-8e08-88097bad8710/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 Li3PO4 / Pnma (62) / materials id 2878](https://mdr.nims.go.jp/datasets/4f4afd33-a997-4327-8152-34021afc785d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </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 O P   1.0    10.4609970499999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.0952024900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.9095659800000000 Li O P  12  16   4Direct   0.1638825100000000  0.4982559400000000  0.6972283000000000   0.3361174900000000  0.5017440600000000  0.1972283000000000   0.8361174900000000  0.9982559400000000  0.3027717000000000   0.6638825100000000  0.0017440600000000  0.8027717000000000   0.8361174900000000  0.5017440600000000  0.3027717000000000   0.6638825100000000  0.4982559400000000  0.8027717000000000   0.1638825100000000  0.0017440600000000  0.6972283000000000   0.3361174900000000  0.9982559400000000  0.1972283000000000   0.4239376400000000  0.2500000000000000  0.7968810400000000   0.0760623600000000  0.7500000000000000  0.2968810400000000   0.5760623600000000  0.7500000000000000  0.2031189600000000   0.9239376400000000  0.2500000000000000  0.7031189600000001   0.5890125300000000  0.2500000000000000  0.6244987399999999   0.3410723900000000  0.9580252000000000  0.7955698300000000   0.9109874700000000  0.7500000000000000  0.1244987400000000   0.4109874700000000  0.7500000000000000  0.3755012600000000   0.3410723900000000  0.5419748000000000  0.7955698300000000   0.1589276100000000  0.0419748000000000  0.2955698300000000   0.6589276100000000  0.4580252000000000  0.2044301700000000   0.8410723900000000  0.5419748000000000  0.7044301700000000   0.6589276100000000  0.0419748000000000  0.2044301700000000   0.8410723900000000  0.9580252000000000  0.7044301700000000   0.5513247299999999  0.7500000000000000  0.7965375100000001   0.1589276100000000  0.4580252000000000  0.2955698300000000   0.0513247300000000  0.7500000000000000  0.7034624899999999   0.4486752700000000  0.2500000000000000  0.2034624900000000   0.9486752700000000  0.2500000000000000  0.2965375100000000   0.0890125300000000  0.2500000000000000  0.8755012600000001   0.4117166700000000  0.7500000000000000  0.6919796600000000   0.9117166700000000  0.7500000000000000  0.8080203400000000   0.5882833300000000  0.2500000000000000  0.3080203400000000   0.0882833300000000  0.2500000000000000  0.1919796600000000vasp-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     2     3     4 0.000 0.000 0.000