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continue fixing the figures
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docs/sphinx/source/tutorials/figures/level3/reactive-silicon-dioxide/average-charge-pyplot.ipynb

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docs/sphinx/source/tutorials/figures/level3/reactive-silicon-dioxide/deformed-charge-pyplot.ipynb

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docs/sphinx/source/tutorials/figures/level3/reactive-silicon-dioxide/deformed-distribution-charge-pyplot.ipynb

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docs/sphinx/source/tutorials/figures/level3/reactive-silicon-dioxide/distribution-charge-pyplot.ipynb

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docs/sphinx/source/tutorials/level3/reactive-silicon-dioxide.rst

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@@ -215,11 +215,11 @@ Prepare and relax
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fluctuating since the charge of every individual atom is adjusting to its
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local environment in real time.
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.. figure:: ../figures/level3/reactive-silicon-dioxide/average-charge-light.png
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.. figure:: ../figures/level3/reactive-silicon-dioxide/average-charge.png
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:alt: Charge of silica during equilibration with reaxff and LAMMPS
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:class: only-light
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.. figure:: ../figures/level3/reactive-silicon-dioxide/average-charge-dark.png
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.. figure:: ../figures/level3/reactive-silicon-dioxide/average-charge-dm.png
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:alt: Charge of silica during equilibration with reaxff and LAMMPS
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:class: only-dark
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with a rapid volume change of the box, during which
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the inter-atomic distances are expected to quickly change.
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.. figure:: ../figures/level3/reactive-silicon-dioxide/volume-light.png
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.. figure:: ../figures/level3/reactive-silicon-dioxide/volume.png
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:alt: volume of the system with reaxff and LAMMPS
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:class: only-light
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.. figure:: ../figures/level3/reactive-silicon-dioxide/volume-dark.png
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.. figure:: ../figures/level3/reactive-silicon-dioxide/volume-dm.png
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:alt: volume of the system with reaxff and LAMMPS
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:class: only-dark
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We can plot the charge distribution :math:`P(q)`, using the charge values
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printed in the *.lammptrj* file.
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.. figure:: ../figures/level3/reactive-silicon-dioxide/distribution-charge-light.png
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.. figure:: ../figures/level3/reactive-silicon-dioxide/distribution-charge.png
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:alt: Distribution charge of silica and oxygen during equilibration with reaxff
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:class: only-light
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.. figure:: ../figures/level3/reactive-silicon-dioxide/distribution-charge-dark.png
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.. figure:: ../figures/level3/reactive-silicon-dioxide/distribution-charge-dm.png
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:alt: Distribution charge of silica and oxygen during equilibration with reaxff
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:class: only-dark
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the presence of defects as well as new solid/vacuum interfaces, and the fact
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that surface atoms typically have different charges compared to bulk atoms.
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.. figure:: ../figures/level3/reactive-silicon-dioxide/deformed-charge-light.png
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.. figure:: ../figures/level3/reactive-silicon-dioxide/deformed-charge.png
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:alt: Charge of silica during deformation of the silicon oxide with LAMMPS and reaxff
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:class: only-light
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.. figure:: ../figures/level3/reactive-silicon-dioxide/deformed-charge-dark.png
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.. figure:: ../figures/level3/reactive-silicon-dioxide/deformed-charge-dm.png
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:alt: Charge of silica during deformation of the silicon oxide with LAMMPS and reaxff
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:class: only-dark
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There is also a strong increase in temperature during the rupture of the
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material.
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.. figure:: ../figures/level3/reactive-silicon-dioxide/deformed-temperature-light.png
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.. figure:: ../figures/level3/reactive-silicon-dioxide/deformed-temperature.png
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:alt: temperature of silica during deformation of the silicon oxide with LAMMPS and reaxff
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:class: only-light
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.. figure:: ../figures/level3/reactive-silicon-dioxide/deformed-temperature-dark.png
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.. figure:: ../figures/level3/reactive-silicon-dioxide/deformed-temperature-dm.png
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:alt: temperature of silica during deformation of the silicon oxide with LAMMPS and reaxff
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:class: only-dark
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One can have a look at the charge distribution after deformation,
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as well as during the deformation.
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.. figure:: ../figures/level3/reactive-silicon-dioxide/deformed-distribution-charge-light.png
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.. figure:: ../figures/level3/reactive-silicon-dioxide/deformed-distribution-charge.png
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:alt: Distribution charge of silica and oxygen during equilibration with reaxff
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:class: only-light
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.. figure:: ../figures/level3/reactive-silicon-dioxide/deformed-distribution-charge-dark.png
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.. figure:: ../figures/level3/reactive-silicon-dioxide/deformed-distribution-charge-dm.png
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:alt: Distribution charge of silica and oxygen during equilibration with reaxff
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:class: only-dark
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