# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/320ec96f-d39a-41c5-a757-527983f9faa6/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 Ba4Sn3O10 / Cmce (64) / materials id 772086](https://mdr.nims.go.jp/datasets/01a91854-65c6-4535-8e80-c203e1377bc1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  80</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 Sn O   1.0     5.9720875500000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.4064547199999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.8222018299999991 Ba Sn O  16  12  40Direct   0.5000000000000000  0.2659202700000000  0.3832408400000000   0.5000000000000000  0.4707385500000000  0.1430871800000000   0.5000000000000000  0.0292614500000000  0.6430871800000000   0.5000000000000000  0.2340797300000000  0.8832408400000000   0.0000000000000000  0.0292614500000000  0.8569128200000000   0.0000000000000000  0.2659202700000000  0.1167591600000000   0.0000000000000000  0.4707385500000000  0.3569128200000000   0.0000000000000000  0.2340797300000000  0.6167591600000000   0.0000000000000000  0.7659202700000000  0.3832408400000000   0.0000000000000000  0.9707385500000000  0.1430871800000000   0.0000000000000000  0.5292614500000000  0.6430871800000000   0.0000000000000000  0.7340797299999999  0.8832408400000000   0.5000000000000000  0.5292614500000000  0.8569128200000000   0.5000000000000000  0.7659202700000000  0.1167591600000000   0.5000000000000000  0.9707385500000000  0.3569128200000000   0.5000000000000000  0.7340797299999999  0.6167591600000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.1369868800000000  0.1541441200000000   0.5000000000000000  0.3630131200000000  0.6541441200000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.3630131200000000  0.8458558800000000   0.0000000000000000  0.1369868800000000  0.3458558800000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.6369868800000000  0.1541441200000000   0.0000000000000000  0.8630131200000000  0.6541441200000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.8630131200000000  0.8458558800000000   0.5000000000000000  0.6369868800000000  0.3458558800000000   0.2289890400000000  0.3871063300000000  0.9629986900000000   0.2500000000000000  0.3870277200000000  0.7500000000000000   0.2710109600000000  0.3871063300000000  0.5370013100000000   0.5000000000000000  0.2839640600000000  0.1677394500000000   0.5000000000000000  0.2160359400000000  0.6677394500000000   0.5000000000000000  0.0313031100000000  0.8537297800000000   0.5000000000000000  0.4686968900000000  0.3537297800000000   0.7289890400000000  0.1128936700000000  0.0370013100000000   0.7289890400000000  0.3871063300000000  0.5370013100000000   0.7500000000000000  0.1129722800000000  0.2500000000000000   0.7500000000000000  0.3870277200000000  0.7500000000000000   0.7710109600000000  0.1128936700000000  0.4629986900000000   0.7710109600000000  0.3871063300000000  0.9629986900000000   0.0000000000000000  0.2839640600000000  0.3322605500000000   0.0000000000000000  0.2160359400000000  0.8322605500000000   0.0000000000000000  0.4686968900000000  0.1462702200000000   0.0000000000000000  0.0313031100000000  0.6462702200000000   0.2289890400000000  0.1128936700000000  0.4629986900000000   0.2500000000000000  0.1129722800000000  0.2500000000000000   0.2710109600000000  0.1128936700000000  0.0370013100000000   0.7289890400000000  0.8871063299999999  0.9629986900000000   0.7500000000000000  0.8870277200000000  0.7500000000000000   0.7710109600000000  0.8871063299999999  0.5370013100000000   0.0000000000000000  0.7839640600000000  0.1677394500000000   0.0000000000000000  0.7160359400000000  0.6677394500000000   0.0000000000000000  0.5313031100000001  0.8537297800000000   0.0000000000000000  0.9686968900000000  0.3537297800000000   0.2289890400000000  0.6128936700000001  0.0370013100000000   0.2289890400000000  0.8871063299999999  0.5370013100000000   0.2500000000000000  0.6129722799999999  0.2500000000000000   0.2500000000000000  0.8870277200000000  0.7500000000000000   0.2710109600000000  0.6128936700000001  0.4629986900000000   0.2710109600000000  0.8871063299999999  0.9629986900000000   0.5000000000000000  0.7839640600000000  0.3322605500000000   0.5000000000000000  0.7160359400000000  0.8322605500000000   0.5000000000000000  0.9686968900000000  0.1462702200000000   0.5000000000000000  0.5313031100000001  0.6462702200000000   0.7289890400000000  0.6128936700000001  0.4629986900000000   0.7500000000000000  0.6129722799999999  0.2500000000000000   0.7710109600000000  0.6128936700000001  0.0370013100000000vasp-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