# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/46fdf5b9-5f1e-40ab-aa15-6e9ca1a086a8/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 Ba2Si3O8 / P2_1 (4) / materials id 553897](https://mdr.nims.go.jp/datasets/8f01a8bf-c352-4c5e-8323-a754c561c0fd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  64</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 Si O   1.0    12.4728914999999994    0.0000000000000000   -0.0158091500000000     0.0000000000000000    4.6843862700000001    0.0000000000000000    -0.8675240500000000    0.0000000000000000   13.9674658399999991 Ba Si O   8  12  32Direct   0.8559426999999999  0.7051726200000000  0.0304863000000000   0.4179742700000000  0.7385729800000000  0.3899975100000000   0.4168278000000000  0.6923038300000000  0.8895061399999999   0.5820257300000000  0.2385729800000000  0.6100024900000001   0.8567919400000000  0.6929491900000000  0.5325965699999999   0.5831721999999999  0.1923038300000000  0.1104938600000000   0.1440573000000000  0.2051726200000000  0.9695137000000000   0.1432080600000000  0.1929491900000000  0.4674034300000000   0.3509906300000000  0.7607295100000000  0.1112166900000000   0.7232126900000000  0.7678800299999999  0.7754147600000000   0.2767873100000000  0.2678800300000000  0.2245852400000000   0.7228462300000000  0.6692382100000001  0.2748116200000000   0.9750591400000000  0.7649148700000000  0.8129316600000001   0.6490093699999999  0.2607295100000000  0.8887833100000000   0.9714657600000000  0.7635123100000000  0.3126207600000000   0.6499558200000000  0.1678626800000000  0.3886166200000000   0.0285342400000000  0.2635123100000000  0.6873792400000001   0.0249408600000000  0.2649148700000000  0.1870683400000000   0.3500441800000000  0.6678626800000000  0.6113833799999999   0.2771537700000000  0.1692382100000000  0.7251883800000001   0.5278978100000000  0.1910932900000000  0.9160009400000000   0.2870558600000000  0.1870936600000000  0.3351938400000000   0.6451319200000001  0.5978646100000000  0.8480024700000000   0.8422484000000000  0.7285982200000001  0.3283876800000000   0.3108090500000000  0.8337212500000000  0.7089852500000000   0.9643352300000000  0.1843304400000000  0.0872019000000000   0.7356232200000000  0.1916647900000000  0.4793671900000000   0.2648749400000000  0.7190684199999999  0.0216098700000000   0.3609519500000000  0.3368301500000000  0.6571633100000001   0.5295979900000001  0.2471220600000000  0.4157670400000000   0.9969884300000000  0.0993966900000000  0.2864211400000000   0.1577516000000000  0.2285982200000000  0.6716123199999999   0.9652773200000000  0.1814343200000000  0.5886915100000000   0.0022745900000000  0.1000596000000000  0.7873787999999999   0.7351250600000000  0.2190684200000000  0.9783901300000000   0.6891909500000000  0.3337212500000000  0.2910147500000000   0.2643767800000000  0.6916647899999999  0.5206328099999999   0.4721021900000000  0.6910932900000000  0.0839990600000000   0.3169521000000000  0.5997748700000001  0.2114523800000000   0.8452348300000000  0.7360899300000000  0.8265193200000001   0.0347226800000000  0.6814343199999999  0.4113084900000000   0.9977254100000000  0.6000596000000000  0.2126212000000000   0.1547651700000000  0.2360899300000000  0.1734806800000000   0.3548680800000000  0.0978646100000000  0.1519975300000000   0.7132870300000000  0.7368214900000001  0.1631926900000000   0.0030115700000000  0.5993966900000001  0.7135788599999999   0.0356647700000000  0.6843304400000000  0.9127981000000001   0.4704020100000000  0.7471220599999999  0.5842329600000000   0.7129441400000001  0.6870936599999999  0.6648061599999999   0.6390480500000000  0.8368301499999999  0.3428366900000000   0.6830479000000000  0.0997748700000000  0.7885476200000000   0.2867129700000000  0.2368214900000000  0.8368073100000000vasp-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     2     4     1 0.000 0.000 0.000