# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5b477fad-7a3f-4966-8978-8cebd2124bd8/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 Ba3Lu(BO2)9 / P6_3/m (176) / materials id 561253](https://mdr.nims.go.jp/datasets/eeaeda67-c347-4d59-ab7c-84b83cde745f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   2</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </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>  36</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 B O   1.0     7.1910442000000003    0.0000000100000000    0.0000000000000000    -3.5955221200000000    6.2276269600000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.5281286200000004 Ba Lu B O   6   2  18  36Direct   0.3333333300000000  0.6666666700000000  0.8716037100000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.6283962900000000   0.6666666700000000  0.3333333300000000  0.1283962900000000   0.6666666700000000  0.3333333300000000  0.3716037100000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.4465924200000000  0.2805491200000000  0.5817753999999999   0.3795571400000000  0.4944774700000000  0.2500000000000000   0.8850796700000000  0.3795571400000000  0.7500000000000000   0.2805491200000000  0.8339567100000000  0.4182246000000000   0.8339567100000000  0.5534075800000000  0.9182246000000001   0.7194508800000000  0.1660432900000000  0.9182246000000001   0.7194508800000000  0.1660432900000000  0.5817753999999999   0.6204428600000000  0.5055225300000000  0.7500000000000000   0.1660432900000000  0.4465924200000000  0.0817754000000000   0.5055225300000000  0.8850796700000000  0.2500000000000000   0.5534075800000000  0.7194508800000000  0.4182246000000000   0.4944774700000000  0.1149203300000000  0.7500000000000000   0.1149203300000000  0.6204428600000000  0.2500000000000000   0.4465924200000000  0.2805491200000000  0.9182246000000001   0.1660432900000000  0.4465924200000000  0.4182246000000000   0.2805491200000000  0.8339567100000000  0.0817754000000000   0.5534075800000000  0.7194508800000000  0.0817754000000000   0.8339567100000000  0.5534075800000000  0.5817753999999999   0.4953023900000000  0.8793249900000000  0.0811602100000000   0.8793249900000000  0.3840226000000000  0.5811602100000000   0.4953023900000000  0.8793249900000000  0.4188397900000000   0.2439867000000000  0.2380317200000000  0.9188950900000000   0.5843319200000000  0.6691824100000000  0.7500000000000000   0.6159774000000000  0.4953023900000000  0.9188397900000000   0.5046976100000000  0.1206750100000000  0.5811602100000000   0.9940450300000000  0.7560133000000000  0.5811049100000000   0.1206750100000000  0.6159774000000000  0.4188397900000000   0.3308175900000000  0.9151495100000000  0.7500000000000000   0.7560133000000000  0.7619682800000001  0.0811049100000000   0.0059549700000000  0.2439867000000000  0.0811049100000000   0.5439273600000001  0.7105651399999999  0.2500000000000000   0.2894348600000000  0.8333622300000000  0.2500000000000000   0.0848504900000000  0.4156680800000000  0.7500000000000000   0.8793249900000000  0.3840226000000000  0.9188397900000000   0.7619682800000001  0.0059549700000000  0.5811049100000000   0.9151495100000000  0.5843319200000000  0.2500000000000000   0.3840226000000000  0.5046976100000000  0.0811602100000000   0.1206750100000000  0.6159774000000000  0.0811602100000000   0.1666377700000000  0.4560726400000000  0.2500000000000000   0.2380317200000000  0.9940450300000000  0.0811049100000000   0.7619682800000001  0.0059549700000000  0.9188950900000000   0.9940450300000000  0.7560133000000000  0.9188950900000000   0.0059549700000000  0.2439867000000000  0.4188950900000000   0.4560726400000000  0.2894348600000000  0.7500000000000000   0.6691824100000000  0.0848504900000000  0.2500000000000000   0.8333622300000000  0.5439273600000001  0.7500000000000000   0.5046976100000000  0.1206750100000000  0.9188397900000000   0.6159774000000000  0.4953023900000000  0.5811602100000000   0.7560133000000000  0.7619682800000001  0.4188950900000000   0.2439867000000000  0.2380317200000000  0.5811049100000000   0.2380317200000000  0.9940450300000000  0.4188950900000000   0.7105651399999999  0.1666377700000000  0.7500000000000000   0.3840226000000000  0.5046976100000000  0.4188397900000000   0.4156680800000000  0.3308175900000000  0.2500000000000000vasp-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     3     3     1 0.000 0.000 0.000