# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/37596f9c-7436-4a09-994c-f372e252fd30/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 Li2Bi5B3O13 / P2_1/m (11) / materials id 768740](https://mdr.nims.go.jp/datasets/ad217eff-6eef-4c79-960c-95c07407e2f2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  30</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  18</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  78</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 Bi B O   1.0    10.8786385899999996    0.0000000000000000    0.1363361600000000     0.0000000000000000    3.6543987300000000    0.0000000000000000    -3.7499628899999999    0.0000000000000000   15.4815462499999992 Li Bi B O   4  10   6  26Direct   0.8271619100000001  0.2500000000000000  0.2913287100000000   0.6287792999999999  0.7500000000000000  0.0677527800000000   0.3712207000000000  0.2500000000000000  0.9322472200000000   0.1728380900000000  0.7500000000000000  0.7086712900000001   0.8581015900000000  0.2500000000000000  0.0174567400000000   0.9502085300000001  0.2500000000000000  0.6042385600000000   0.8144513500000000  0.7500000000000000  0.8048319300000000   0.6313024100000000  0.7500000000000000  0.5658898999999999   0.5340147500000000  0.7500000000000000  0.2902822200000000   0.4659852500000000  0.2500000000000000  0.7097177800000001   0.3686975900000000  0.2500000000000000  0.4341101000000000   0.1855486500000000  0.2500000000000000  0.1951680700000000   0.0497914700000000  0.7500000000000000  0.3957614400000000   0.1418984100000000  0.7500000000000000  0.9825432600000000   0.9176011800000000  0.7500000000000000  0.1920139500000000   0.7737406600000000  0.2500000000000000  0.4244140800000000   0.3901660000000000  0.7500000000000000  0.0928264200000000   0.6098340000000000  0.2500000000000000  0.9071735800000000   0.2262593400000000  0.7500000000000000  0.5755859200000000   0.0823988200000000  0.2500000000000000  0.8079860500000000   0.8202922400000000  0.7500000000000000  0.1201873200000000   0.9021122000000000  0.2500000000000000  0.4254654100000000   0.8889278500000000  0.7500000000000000  0.2726565700000000   0.9564484800000000  0.2500000000000000  0.8149407000000000   0.8631347700000001  0.7500000000000000  0.6547901700000001   0.7380572900000000  0.2500000000000000  0.5025820200000000   0.6887739100000000  0.2500000000000000  0.3458073900000000   0.9079286000000000  0.7500000000000000  0.9458802200000000   0.5093940699999999  0.7500000000000000  0.1412109900000000   0.3622067000000000  0.7500000000000000  0.0035910000000000   0.7177244600000000  0.2500000000000000  0.8693855100000000   0.5967346000000000  0.7500000000000000  0.7116222500000000   0.4960788300000000  0.7500000000000000  0.4297514900000000   0.5039211699999999  0.2500000000000000  0.5702485100000000   0.4032654000000000  0.2500000000000000  0.2883777500000000   0.2822755400000000  0.7500000000000000  0.1306144900000000   0.6377933000000000  0.2500000000000000  0.9964090000000000   0.4906059300000000  0.2500000000000000  0.8587890100000000   0.0920714000000000  0.2500000000000000  0.0541197800000000   0.3112260900000000  0.7500000000000000  0.6541926100000000   0.2619427100000000  0.7500000000000000  0.4974179800000000   0.1368652300000000  0.2500000000000000  0.3452098300000000   0.0435515200000000  0.7500000000000000  0.1850593000000000   0.1110721500000000  0.2500000000000000  0.7273434300000000   0.0978878000000000  0.7500000000000000  0.5745345900000001   0.1797077600000000  0.2500000000000000  0.8798126800000000vasp-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     5     1 0.000 0.000 0.000