# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8cc8c668-cf91-4362-a96a-4f6f94608bb2/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 LiAlB14 / Imma (74) / materials id 8204](https://mdr.nims.go.jp/datasets/49c178ef-c74d-45c0-942d-26757c4c5141)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c> 112</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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 B Al   1.0    10.2987646399999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.8380195500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.0963453300000001 Li B Al   4  56   4Direct   0.0000000000000000  0.7500000000000000  0.5996373400000000   0.5000000000000000  0.7500000000000000  0.9003626600000000   0.5000000000000000  0.2500000000000000  0.0996373400000000   0.0000000000000000  0.2500000000000000  0.4003626600000000   0.8123951500000000  0.4085583200000000  0.5855729700000001   0.1000010900000000  0.7500000000000000  0.8691636200000000   0.1702846000000000  0.0011178000000000  0.7937517700000000   0.3297154000000000  0.0011178000000000  0.7062482299999999   0.8297154000000000  0.4988822000000000  0.7937517700000000   0.6702846000000000  0.4988822000000000  0.7062482299999999   0.3297154000000000  0.4988822000000000  0.7062482299999999   0.1702846000000000  0.4988822000000000  0.7937517700000000   0.6702846000000000  0.0011178000000000  0.7062482299999999   0.8297154000000000  0.0011178000000000  0.7937517700000000   0.6876048500000000  0.5914416800000000  0.0855729700000000   0.8123951500000000  0.5914416800000000  0.4144270300000000   0.8123951500000000  0.9085583200000000  0.4144270300000000   0.6876048500000000  0.4085583200000000  0.9144270300000000   0.6876048500000000  0.9085583200000000  0.0855729700000000   0.8999989100000000  0.7500000000000000  0.8691636200000000   0.6876048500000000  0.0914416800000000  0.9144270300000000   0.8123951500000000  0.0914416800000000  0.5855729700000001   0.6646166499999999  0.7500000000000000  0.4207192700000000   0.8353833500000000  0.7500000000000000  0.0792807300000000   0.8353833500000000  0.2500000000000000  0.9207192700000000   0.6646166499999999  0.2500000000000000  0.5792807300000000   0.0836425400000000  0.2500000000000000  0.7189348300000000   0.4163574600000000  0.2500000000000000  0.7810651700000000   0.9163574600000000  0.2500000000000000  0.7189348300000000   0.5836425400000000  0.2500000000000000  0.7810651700000000   0.6000010900000000  0.7500000000000000  0.6308363800000000   0.3999989100000000  0.7500000000000000  0.6308363800000000   0.3123951500000000  0.9085583200000000  0.0855729700000000   0.6000010900000000  0.2500000000000000  0.3691636200000000   0.6702846000000000  0.5011177999999998  0.2937517700000000   0.8297154000000000  0.5011177999999998  0.2062482300000000   0.3297154000000000  0.9988822000000001  0.2937517700000000   0.1702846000000000  0.9988822000000001  0.2062482300000000   0.8297154000000000  0.9988822000000001  0.2062482300000000   0.6702846000000000  0.9988822000000001  0.2937517700000000   0.1702846000000000  0.5011177999999998  0.2062482300000000   0.3297154000000000  0.5011177999999998  0.2937517700000000   0.1876048500000000  0.0914416800000000  0.5855729700000001   0.3123951500000000  0.0914416800000000  0.9144270300000000   0.3123951500000000  0.4085583200000000  0.9144270300000000   0.1876048500000000  0.9085583200000000  0.4144270300000000   0.1876048500000000  0.4085583200000000  0.5855729700000001   0.3999989100000000  0.2500000000000000  0.3691636200000000   0.1876048500000000  0.5914416800000000  0.4144270300000000   0.3123951500000000  0.5914416800000000  0.0855729700000000   0.1646166500000000  0.2500000000000000  0.9207192700000000   0.3353833500000000  0.2500000000000000  0.5792807300000000   0.3353833500000000  0.7500000000000000  0.4207192700000000   0.1646166500000000  0.7500000000000000  0.0792807300000000   0.5836425400000000  0.7500000000000000  0.2189348300000000   0.9163574600000000  0.7500000000000000  0.2810651700000000   0.4163574600000000  0.7500000000000000  0.2189348300000000   0.0836425400000000  0.7500000000000000  0.2810651700000000   0.1000010900000000  0.2500000000000000  0.1308363800000000   0.8999989100000000  0.2500000000000000  0.1308363800000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000vasp-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