# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/47632309-10f1-4517-9580-b1e45d6c1221/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 Ba4Ti3O10 / Fmm2 (42) / materials id 771189](https://mdr.nims.go.jp/datasets/9de78e56-8200-4109-a260-3f3507ce6c79)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     4 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>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 Ti O   1.0     5.6752303099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   29.1303692900000009    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6884756300000001 Ba Ti O  16  12  40Direct   0.0000000000000000  0.9322956200000000  0.9939320400000000   0.0000000000000000  0.7984678300000000  0.9957609600000000   0.5000000000000000  0.5677043800000000  0.9939320400000000   0.5000000000000000  0.7015321700000000  0.9957609600000000   0.0000000000000000  0.4322956200000000  0.4939320400000000   0.0000000000000000  0.2984678300000000  0.4957609600000000   0.5000000000000000  0.0677043800000000  0.4939320400000000   0.5000000000000000  0.2015321700000000  0.4957609600000000   0.5000000000000000  0.9322956200000000  0.4939320400000000   0.5000000000000000  0.7984678300000000  0.4957609600000000   0.0000000000000000  0.5677043800000000  0.4939320400000000   0.0000000000000000  0.7015321700000000  0.4957609600000000   0.5000000000000000  0.4322956200000000  0.9939320400000000   0.5000000000000000  0.2984678300000000  0.9957609600000000   0.0000000000000000  0.0677043800000000  0.9939320400000000   0.0000000000000000  0.2015321700000000  0.9957609600000000   0.0000000000000000  0.5000000000000000  0.9811683600000000   0.0000000000000000  0.6374469100000000  0.9839652000000000   0.5000000000000000  0.8625530900000000  0.9839652000000000   0.0000000000000000  0.0000000000000000  0.4811683600000000   0.0000000000000000  0.1374469100000000  0.4839652000000000   0.5000000000000000  0.3625530900000000  0.4839652000000000   0.5000000000000000  0.5000000000000000  0.4811683600000000   0.5000000000000000  0.6374469100000000  0.4839652000000000   0.0000000000000000  0.8625530900000000  0.4839652000000000   0.5000000000000000  0.0000000000000000  0.9811683600000000   0.5000000000000000  0.1374469100000000  0.9839652000000000   0.0000000000000000  0.3625530900000000  0.9839652000000000   0.5000000000000000  0.7960759800000000  0.0063924600000000   0.0000000000000000  0.5680952100000001  0.0070691600000000   0.7542764100000000  0.5000000000000000  0.7594964700000000   0.2457235900000000  0.5000000000000000  0.7594964700000000   0.7537176800000001  0.6369168800000000  0.7573093100000000   0.7462823199999999  0.6369168800000000  0.2573093100000000   0.7537176800000001  0.8630831200000000  0.2573093100000000   0.7462823199999999  0.8630831200000000  0.7573093100000000   0.0000000000000000  0.7039240200000000  0.0063924600000000   0.5000000000000000  0.9319047900000000  0.0070691600000000   0.5000000000000000  0.2960759800000000  0.5063924600000000   0.0000000000000000  0.0680952100000000  0.5070691600000000   0.7542764100000000  0.0000000000000000  0.2594964700000000   0.2457235900000000  0.0000000000000000  0.2594964700000000   0.7537176800000001  0.1369168800000000  0.2573093100000000   0.7462823199999999  0.1369168800000000  0.7573093100000000   0.7537176800000001  0.3630831200000000  0.7573093100000000   0.7462823199999999  0.3630831200000000  0.2573093100000000   0.0000000000000000  0.2039240200000000  0.5063924600000000   0.5000000000000000  0.4319047900000000  0.5070691600000000   0.0000000000000000  0.7960759800000000  0.5063924600000000   0.5000000000000000  0.5680952100000001  0.5070691600000000   0.2542764100000000  0.5000000000000000  0.2594964700000000   0.7457235900000000  0.5000000000000000  0.2594964700000000   0.2537176800000000  0.6369168800000000  0.2573093100000000   0.2462823200000000  0.6369168800000000  0.7573093100000000   0.2537176800000000  0.8630831200000000  0.7573093100000000   0.2462823200000000  0.8630831200000000  0.2573093100000000   0.5000000000000000  0.7039240200000000  0.5063924600000000   0.0000000000000000  0.9319047900000000  0.5070691600000000   0.0000000000000000  0.2960759800000000  0.0063924600000000   0.5000000000000000  0.0680952100000000  0.0070691600000000   0.2542764100000000  0.0000000000000000  0.7594964700000000   0.7457235900000000  0.0000000000000000  0.7594964700000000   0.2537176800000000  0.1369168800000000  0.7573093100000000   0.2462823200000000  0.1369168800000000  0.2573093100000000   0.2537176800000000  0.3630831200000000  0.2573093100000000   0.2462823200000000  0.3630831200000000  0.7573093100000000   0.5000000000000000  0.2039240200000000  0.0063924600000000   0.0000000000000000  0.4319047900000000  0.0070691600000000vasp-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     3 0.000 0.000 0.000