# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8292d138-77f3-4831-b666-dc5c0c2d624c/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 LiBiB2O5 / P2_1/c (14) / materials id 768795](https://mdr.nims.go.jp/datasets/8e3e0fa4-8242-4f75-9a40-8588f470fba3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  32</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  80</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    12.7281669399999995    0.0000000000000000    0.0240523900000000     0.0000000000000000   11.1610424899999998    0.0000000000000000    -1.1592838000000001    0.0000000000000000    5.2497308900000004 Li Bi B O   8   8  16  40Direct   0.2211174000000000  0.6450962099999999  0.7423968800000000   0.2808652400000000  0.1485678600000000  0.7710072400000000   0.2211174000000000  0.8549037900000001  0.2423968800000000   0.2808652400000000  0.3514321400000000  0.2710072400000000   0.7191347600000000  0.6485678600000000  0.7289927600000000   0.7788826000000000  0.1450962100000000  0.7576031200000000   0.7191347600000000  0.8514321400000000  0.2289927600000000   0.7788826000000000  0.3549037900000000  0.2576031200000000   0.1191825400000000  0.3944445800000000  0.6210214100000000   0.1191825400000000  0.1055554200000000  0.1210214100000000   0.3828592000000000  0.8903200099999999  0.7969217500000000   0.3828592000000000  0.6096799900000001  0.2969217500000000   0.6171408000000000  0.3903200100000000  0.7030782500000000   0.6171408000000000  0.1096799900000000  0.2030782500000000   0.8808174600000001  0.8944445800000000  0.8789785900000000   0.8808174600000001  0.6055554200000000  0.3789785900000000   0.0006105200000000  0.6296962500000001  0.8748640100000000   0.0006105200000000  0.8703037499999999  0.3748640100000000   0.1585304300000000  0.8849933800000001  0.7187354100000001   0.1585304300000000  0.6150066199999999  0.2187354100000000   0.3404475100000000  0.3837532200000000  0.8331906200000000   0.3404475100000000  0.1162467800000000  0.3331906200000000   0.5021181900000000  0.6317758900000000  0.8123873900000000   0.4978818100000000  0.1317758900000000  0.6876126100000000   0.5021181900000000  0.8682241100000000  0.3123873900000000   0.4978818100000000  0.3682241100000000  0.1876126100000000   0.6595524900000000  0.8837532200000000  0.6668093800000000   0.6595524900000000  0.6162467800000000  0.1668093800000000   0.8414695700000000  0.3849933800000000  0.7812645900000000   0.8414695700000000  0.1150066200000000  0.2812645900000000   0.9993894800000001  0.1296962500000000  0.6251359900000000   0.9993894800000001  0.3703037500000000  0.1251359900000000   0.0531473100000000  0.5971791900000001  0.6893771399999999   0.0463358900000000  0.8862485100000000  0.6343205700000000   0.1027779900000000  0.1743021400000000  0.6920550200000000   0.0531473100000000  0.9028208100000000  0.1893771400000000   0.0463358900000000  0.6137514900000001  0.1343205700000000   0.1027779900000000  0.3256978600000000  0.1920550200000000   0.2102457900000000  0.9583342000000000  0.9134954700000000   0.2839886400000000  0.4632273700000000  0.9480838700000001   0.2178588500000000  0.8098489400000000  0.6039446700000000   0.2102457900000000  0.5416658000000000  0.4134954700000000   0.2893197800000000  0.3141118600000000  0.6353007200000000   0.2839886400000000  0.0367726300000000  0.4480838700000000   0.2178588500000000  0.6901510600000000  0.1039446700000000   0.2893197800000000  0.1858881400000000  0.1353007200000000   0.3973710100000000  0.6714102000000000  0.7389438100000000   0.4533465600000000  0.3698778000000000  0.9246587500000000   0.4434027000000000  0.0945444600000000  0.8645053700000001   0.3973710100000000  0.8285898000000000  0.2389438100000000   0.4533465600000000  0.1301222000000000  0.4246587500000000   0.4434027000000000  0.4054555400000000  0.3645053700000000   0.5565973000000000  0.5945444600000001  0.6354946299999999   0.5466534400000000  0.8698778000000000  0.5753412500000000   0.6026289899999999  0.1714102000000000  0.7610561900000000   0.5565973000000000  0.9054555399999999  0.1354946300000000   0.5466534400000000  0.6301222000000000  0.0753412500000000   0.6026289899999999  0.3285898000000000  0.2610561900000000   0.7106802200000000  0.8141118600000000  0.8646992800000000   0.7821411500000000  0.3098489400000000  0.8960553300000000   0.7160113600000000  0.9632273700000000  0.5519161299999999   0.7106802200000000  0.6858881400000000  0.3646992800000000   0.7897542100000000  0.4583342000000000  0.5865045300000000   0.7821411500000000  0.1901510600000000  0.3960553300000000   0.7160113600000000  0.5367726300000000  0.0519161300000000   0.7897542100000000  0.0416658000000000  0.0865045300000000   0.8972220100000000  0.6743021400000000  0.8079449800000000   0.9536641100000000  0.3862485100000000  0.8656794300000000   0.9468526900000001  0.0971791900000000  0.8106228600000001   0.8972220100000000  0.8256978600000000  0.3079449800000000   0.9536641100000000  0.1137514900000000  0.3656794300000000   0.9468526900000001  0.4028208100000000  0.3106228600000000vasp-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     2     4 0.000 0.000 0.000