# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/83c8dde5-ab9a-40af-9c9e-e8f0ee99d9b9/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 Li4P2O7 / P2_1/c (14) / materials id 554577](https://mdr.nims.go.jp/datasets/26784eef-6a2f-4cae-bd92-a656a0798525)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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 = 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 P O   1.0     5.1837580699999997    0.0000000000000000    0.0042150000000000     0.0000000000000000   13.8635884100000002    0.0000000000000000    -5.1682420999999996    0.0000000000000000    7.8845739899999998 Li P O  16   8  28Direct   0.6444968400000000  0.2183829600000000  0.4477120300000000   0.7568328300000000  0.8255920700000000  0.9530628900000000   0.7610113600000000  0.0581320600000000  0.9399197200000000   0.3988129900000000  0.3924578400000000  0.0679951900000000   0.7610113600000000  0.4418679400000000  0.4399197200000000   0.6444968400000000  0.2816170400000000  0.9477120300000000   0.2431671700000000  0.1744079300000000  0.0469371100000000   0.6011870100000001  0.8924578400000001  0.4320048100000000   0.2389886400000000  0.9418679400000000  0.0600802800000000   0.2431671700000000  0.3255920700000000  0.5469371100000000   0.6011870100000001  0.6075421599999999  0.9320048100000000   0.3555031600000000  0.7183829600000000  0.0522879700000000   0.3988129900000000  0.1075421600000000  0.5679951900000000   0.7568328300000000  0.6744079300000000  0.4530628900000000   0.3555031600000000  0.7816170400000000  0.5522879700000001   0.2389886400000000  0.5581320599999999  0.5600802800000000   0.9358966500000000  0.9477274100000000  0.2635147100000000   0.0641033500000000  0.4477274100000000  0.2364852900000000   0.0569616500000000  0.6670003500000000  0.2383957700000000   0.9430383500000000  0.3329996500000000  0.7616042300000000   0.0641033500000000  0.0522725900000000  0.7364852900000001   0.9358966500000000  0.5522725900000001  0.7635147100000000   0.9430383500000000  0.1670003500000000  0.2616042300000000   0.0569616500000000  0.8329996500000000  0.7383957700000000   0.6381259100000001  0.5698293200000000  0.7545757500000000   0.7779093699999999  0.7216070900000000  0.0955876500000000   0.3618740900000000  0.4301706800000000  0.2454242500000000   0.7939909400000000  0.1129199400000000  0.6066284900000001   0.2220906300000000  0.2783929100000000  0.9044123500000000   0.0517152200000000  0.4426119800000000  0.8360575000000000   0.2220906300000000  0.2216070900000000  0.4044123500000000   0.3558464900000000  0.8108703500000000  0.7515219399999999   0.6441535100000000  0.1891296500000000  0.2484780600000000   0.2060090600000000  0.6129199400000001  0.8933715100000000   0.9482847800000000  0.5573880200000000  0.1639425000000000   0.0911985800000000  0.8293614700000000  0.9103837500000000   0.1128776500000000  0.0534302600000000  0.9126627899999999   0.7939909400000000  0.3870800600000000  0.1066284900000000   0.8871223500000001  0.9465697400000000  0.0873372100000000   0.2060090600000000  0.8870800599999999  0.3933715100000000   0.9088014200000000  0.3293614700000000  0.5896162500000000   0.9088014200000000  0.1706385300000000  0.0896162500000000   0.0911985800000000  0.6706385300000000  0.4103837500000000   0.3618740900000000  0.0698293200000000  0.7454242500000000   0.1128776500000000  0.4465697400000000  0.4126627900000000   0.6381259100000001  0.9301706800000000  0.2545757500000000   0.6441535100000000  0.3108703500000000  0.7484780600000001   0.7779093699999999  0.7783929100000000  0.5955876500000000   0.8871223500000001  0.5534302600000001  0.5873372100000001   0.9482847800000000  0.9426119800000000  0.6639425000000000   0.0517152200000000  0.0573880200000000  0.3360575000000000   0.3558464900000000  0.6891296499999999  0.2515219400000000vasp-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     5     1     3 0.000 0.000 0.000