# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c7379bc4-3839-49d4-b96a-20a91ae7b9c8/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 BaZn2(BO3)2 / P2_12_12_1 (19) / materials id 557974](https://mdr.nims.go.jp/datasets/23678d42-9cc4-4b66-b49f-0805b7076ca6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  48</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 Zn B O   1.0     4.9240211199999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.3024575100000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.1065051300000004 Ba Zn B O   4   8   8  24Direct   0.9700688800000000  0.3951863000000000  0.2706771100000000   0.4700688800000000  0.1048137000000000  0.7293228899999999   0.5299311200000000  0.6048137000000000  0.7706771100000001   0.0299311200000000  0.8951863000000000  0.2293228900000000   0.5480454500000000  0.6295222600000000  0.1049345300000000   0.9519545500000000  0.3704777400000000  0.6049345300000000   0.0472327700000000  0.6584816300000000  0.4679458100000000   0.4527672300000000  0.3415183700000000  0.9679458100000000   0.4519545500000000  0.1295222600000000  0.3950654700000000   0.9527672300000000  0.1584816300000000  0.0320541900000000   0.0480454500000000  0.8704777400000000  0.8950654700000000   0.5472327699999999  0.8415183700000000  0.5320541900000000   0.5597285700000000  0.9110429700000000  0.0078409500000000   0.5289313900000000  0.6652246300000000  0.3330860700000000   0.9710686100000000  0.3347753700000000  0.8330860700000000   0.0597285700000000  0.5889570300000000  0.9921590500000000   0.4710686100000000  0.1652246300000000  0.1669139300000000   0.9402714300000000  0.0889570300000000  0.5078409500000001   0.4402714300000000  0.4110429700000000  0.4921590500000000   0.0289313900000000  0.8347753700000000  0.6669139300000000   0.3771973700000000  0.7493496600000000  0.4074255300000000   0.1921780700000000  0.1659870000000000  0.1593195400000000   0.1034998900000000  0.4080201800000000  0.7514179700000000   0.9128573500000000  0.5588732400000000  0.0853109300000000   0.0382561400000000  0.1662690900000000  0.5960509199999999   0.1228026300000000  0.2506503400000000  0.9074255300000000   0.3965001100000000  0.5919798199999999  0.2514179700000000   0.8078219300000000  0.6659870000000000  0.3406804600000000   0.3078219300000000  0.8340130000000000  0.6593195400000000   0.8771973700000000  0.7506503400000000  0.5925744700000000   0.4128573500000000  0.9411267600000000  0.9146890700000000   0.6921780700000000  0.3340130000000000  0.8406804600000000   0.5382561400000000  0.3337309100000000  0.4039490800000000   0.0871426500000000  0.0588732400000000  0.4146890700000000   0.6674556600000000  0.0398365700000000  0.5144913400000000   0.6034998899999999  0.0919798200000000  0.2485820300000000   0.1674556600000000  0.4601634300000000  0.4855086600000000   0.9617438600000000  0.6662690900000000  0.9039490800000000   0.5871426500000000  0.4411267600000000  0.5853109300000000   0.6228026300000000  0.2493496600000000  0.0925744700000000   0.8325443400000000  0.9601634300000000  0.0144913400000000   0.4617438600000000  0.8337309100000000  0.0960509200000000   0.3325443400000000  0.5398365700000001  0.9855086600000000   0.8965001100000000  0.9080201800000000  0.7485820300000000vasp-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     2     2 0.000 0.000 0.000