# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3de196b8-f97c-48c4-addd-61fa457a04f9/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 Ba3Lu4O9 / R3 (146) / materials id 542832](https://mdr.nims.go.jp/datasets/e4b27d80-03d6-4fda-9791-5da6c8167d7c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   9</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </c></rc>    <rc><c>  27</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 = 520.000000     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 Ba Lu O   1.0     5.9457268000000001    0.0000001600000000    0.0000000000000000    -2.9728635300000001    5.1491503800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   24.6340369000000017 Ba Lu O   9  12  27Direct   0.6666666700000000  0.3333333300000000  0.3323148400000000   0.0000000000000000  0.0000000000000000  0.1601638400000000   0.3333333300000000  0.6666666700000000  0.2478067800000000   0.3333333300000000  0.6666666700000000  0.6656481700000000   0.6666666700000000  0.3333333300000000  0.4934971800000000   0.0000000000000000  0.0000000000000000  0.5811401100000000   0.0000000000000000  0.0000000000000000  0.9989815100000000   0.3333333300000000  0.6666666700000000  0.8268305100000000   0.6666666700000000  0.3333333300000000  0.9144734400000000   0.3333333300000000  0.6666666700000000  0.0884976700000000   0.6666666700000000  0.3333333300000000  0.1943025400000000   0.6666666700000000  0.3333333300000000  0.0698809600000000   0.0000000000000000  0.0000000000000000  0.2976125500000000   0.0000000000000000  0.0000000000000000  0.4218310000000000   0.3333333300000000  0.6666666700000000  0.5276358799999998   0.3333333300000000  0.6666666700000000  0.4032142900000000   0.6666666700000000  0.3333333300000000  0.6309458800000001   0.6666666700000000  0.3333333300000000  0.7551643299999999   0.0000000000000000  0.0000000000000000  0.8609692100000000   0.0000000000000000  0.0000000000000000  0.7365476200000001   0.3333333300000000  0.6666666700000000  0.9642792100000001   0.8654886300000000  0.6659745800000000  0.2462007000000000   0.3340254200000000  0.1995140600000000  0.2462007000000000   0.8004859400000000  0.1345113700000000  0.2462007000000000   0.9845970300000000  0.5482198100000000  0.1339720900000000   0.4517801900000000  0.4363772300000000  0.1339720900000000   0.5636227700000001  0.0154029700000000  0.1339720900000000   0.0140158600000000  0.4484985500000000  0.0236452500000000   0.5515014499999999  0.5655172900000001  0.0236452500000000   0.4344827100000000  0.9859841400000000  0.0236452500000000   0.5321553000000000  0.9993079100000000  0.5795340300000000   0.0006920900000000  0.5328474000000001  0.5795340300000000   0.4671526000000000  0.4678447000000000  0.5795340300000000   0.6512637000000000  0.8815531400000000  0.4673054200000000   0.1184468600000000  0.7697105600000000  0.4673054200000000   0.2302894400000000  0.3487363000000000  0.4673054200000000   0.6806825300000000  0.7818318800000000  0.3569785900000000   0.2181681200000000  0.8988506300000000  0.3569785900000000   0.1011493700000000  0.3193174700000000  0.3569785900000000   0.1988219700000000  0.3326412500000000  0.9128673700000000   0.6673587500000000  0.8661807300000000  0.9128673700000000   0.1338192700000000  0.8011780300000000  0.9128673700000000   0.3179303600000000  0.2148864800000000  0.8006387500000001   0.7851135200000000  0.1030439000000000  0.8006387500000001   0.8969561000000000  0.6820696399999999  0.8006387500000001   0.3473491900000000  0.1151652200000000  0.6903119200000001   0.8848347800000000  0.2321839600000000  0.6903119200000001   0.7678160400000000  0.6526508100000000  0.6903119200000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     4     4     1 0.000 0.000 0.000