# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6f987b90-1c2b-4741-ac1f-1decfdc7d2d9/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 LiNb3(Bi2O7)2 / C2/c (15) / materials id 559052](https://mdr.nims.go.jp/datasets/96f00b38-834c-44cb-9ea2-761f452120c9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</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>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </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 Nb Bi O   1.0    13.1148407000000002    0.0000000000000000   -0.0045761000000000     0.0000000000000000    7.6742816700000001    0.0000000000000000    -2.4305544299999999    0.0000000000000000   11.8210543700000006 Li Nb Bi O   4  12  16  56Direct   0.5000000000000000  0.0324578700000000  0.7500000000000000   0.5000000000000000  0.9675421300000000  0.2500000000000000   0.0000000000000000  0.5324578700000000  0.7500000000000000   0.0000000000000000  0.4675421300000000  0.2500000000000000   0.2505693700000000  0.8752851400000000  0.7395618300000000   0.7494306300000000  0.8752851400000000  0.7604381700000000   0.5000000000000000  0.3650729300000000  0.2500000000000000   0.2505693700000000  0.1247148600000000  0.2395618300000000   0.7494306300000000  0.1247148600000000  0.2604381700000000   0.5000000000000000  0.6349270700000000  0.7500000000000000   0.7505693700000000  0.3752851400000000  0.7395618300000000   0.2494306300000000  0.3752851400000000  0.7604381700000000   0.0000000000000000  0.8650729300000000  0.2500000000000000   0.7505693700000000  0.6247148600000000  0.2395618300000000   0.2494306300000000  0.6247148600000000  0.2604381700000000   0.0000000000000000  0.1349270700000000  0.7500000000000000   0.6174059400000000  0.1100546000000000  0.5061168500000000   0.6161116099999999  0.3593824200000000  0.9726906500000000   0.3838883900000000  0.6406175800000000  0.0273093500000000   0.3825940600000000  0.1100546000000000  0.9938831500000000   0.6161116099999999  0.6406175800000000  0.4726906500000000   0.3825940600000000  0.8899454000000000  0.4938831500000000   0.3838883900000000  0.3593824200000000  0.5273093500000000   0.6174059400000000  0.8899454000000000  0.0061168500000000   0.1174059400000000  0.6100546000000000  0.5061168500000000   0.1161116100000000  0.8593824200000000  0.9726906500000000   0.8838883900000000  0.1406175800000000  0.0273093500000000   0.8825940600000000  0.6100546000000000  0.9938831500000000   0.1161116100000000  0.1406175800000000  0.4726906500000000   0.8825940600000000  0.3899454000000000  0.4938831500000000   0.8838883900000000  0.8593824200000000  0.5273093500000000   0.1174059400000000  0.3899454000000000  0.0061168500000000   0.4952346700000000  0.6417755900000000  0.5828066700000001   0.5188883200000001  0.0964989600000000  0.9100488900000000   0.4952346700000000  0.3582244100000000  0.0828066700000000   0.7901628600000000  0.0627202200000000  0.4175086800000000   0.7036903700000000  0.1502892100000000  0.0867654100000000   0.4811116800000000  0.0964989600000000  0.5899511100000000   0.1111115500000000  0.9620444300000000  0.7694844800000000   0.5047653300000000  0.3582244100000000  0.4171933300000000   0.7901628600000000  0.9372797800000000  0.9175086800000000   0.8888884500000001  0.9620444300000000  0.7305155200000000   0.2963096300000000  0.8497107900000000  0.9132345900000000   0.1111115500000000  0.0379555700000000  0.2694844800000000   0.4811116800000000  0.9035010400000000  0.0899511100000000   0.6068273100000000  0.1669769600000000  0.2834845900000000   0.2963096300000000  0.1502892100000000  0.4132345900000000   0.7036903700000000  0.8497107900000000  0.5867654099999999   0.6068273100000000  0.8330230400000000  0.7834845900000000   0.3931726900000000  0.8330230400000000  0.7165154100000000   0.2963190800000000  0.8597309700000000  0.2837988000000000   0.7036809200000000  0.1402690300000000  0.7162012000000000   0.3931726900000000  0.1669769600000000  0.2165154100000000   0.2963190800000000  0.1402690300000000  0.7837988000000000   0.2098371400000000  0.9372797800000000  0.5824913199999999   0.5188883200000001  0.9035010400000000  0.4100488900000000   0.5047653300000000  0.6417755900000000  0.9171933300000000   0.7036809200000000  0.8597309700000000  0.2162012000000000   0.2098371400000000  0.0627202200000000  0.0824913200000000   0.8888884500000001  0.0379555700000000  0.2305155200000000   0.9952346700000000  0.1417755900000000  0.5828066700000001   0.0188883200000000  0.5964989600000000  0.9100488900000000   0.9952346700000000  0.8582244100000000  0.0828066700000000   0.2901628600000000  0.5627202200000000  0.4175086800000000   0.2036903700000000  0.6502892100000000  0.0867654100000000   0.9811116800000000  0.5964989600000000  0.5899511100000000   0.6111115499999999  0.4620444300000000  0.7694844800000000   0.0047653300000000  0.8582244100000000  0.4171933300000000   0.2901628600000000  0.4372797800000000  0.9175086800000000   0.3888884500000000  0.4620444300000000  0.7305155200000000   0.7963096300000000  0.3497107900000000  0.9132345900000000   0.6111115499999999  0.5379555700000000  0.2694844800000000   0.9811116800000000  0.4035010400000000  0.0899511100000000   0.1068273100000000  0.6669769600000000  0.2834845900000000   0.7963096300000000  0.6502892100000000  0.4132345900000000   0.2036903700000000  0.3497107900000000  0.5867654099999999   0.1068273100000000  0.3330230400000000  0.7834845900000000   0.8931726900000000  0.3330230400000000  0.7165154100000000   0.7963190800000000  0.3597309700000000  0.2837988000000000   0.2036809200000000  0.6402690300000000  0.7162012000000000   0.8931726900000000  0.6669769600000000  0.2165154100000000   0.7963190800000000  0.6402690300000000  0.7837988000000000   0.7098371400000000  0.4372797800000000  0.5824913199999999   0.0188883200000000  0.4035010400000000  0.4100488900000000   0.0047653300000000  0.1417755900000000  0.9171933300000000   0.2036809200000000  0.3597309700000000  0.2162012000000000   0.7098371400000000  0.5627202200000000  0.0824913200000000   0.3888884500000000  0.5379555700000000  0.2305155200000000vasp-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     2 0.000 0.000 0.000