# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0777a586-b0fa-4853-a9c5-b54a356440ab/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 Sr4B14O25 / Cmc2_1 (36) / materials id 559330](https://mdr.nims.go.jp/datasets/8b7eef6a-dd57-488d-816f-346b20e5e355)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  56</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c> 100</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.      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0.9716369100000000   0.3093435200000000  0.9508643400000000  0.5337162000000000   0.6783798800000000  0.6848818200000000  0.1353460400000000   0.2342749000000000  0.9314793400000000  0.1100065300000000   0.1891170600000000  0.9388914700000000  0.9459037700000000   0.2090576700000000  0.8234025400000000  0.4716369100000000   0.7909423300000000  0.8234025400000000  0.4716369100000000   0.8108829399999999  0.9388914700000000  0.9459037700000000   0.7342749000000000  0.5685206600000000  0.6100065299999999   0.5000000000000000  0.8566568300000000  0.4515923800000000   0.3108829400000000  0.5611085300000000  0.4459037700000000   0.0000000000000000  0.7770971000000000  0.7614748200000000   0.7106795600000000  0.9360800600000000  0.3695881500000000   0.3018190300000000  0.8002793300000000  0.7867519199999999vasp-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     1     1 0.000 0.000 0.000