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feature/SOF-8075 Feature: tutorial for SrTiO3(011) and (001) surface energies, Table VII - #416
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…ion run); structure page cites Fig. 3 and drops the hafnia reference Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
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…x and the specific-examples overview Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
…06 citation Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
…er orientation, sign of the relaxation deviation Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
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…roduced Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
…rison Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
… slabs Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
…hing else The 5.4 block is the notebook's new output, without percent, sum or order line; the deviation-sign sentence and the 6 paragraph go; step 9 and the 5.4 intro follow; the section 4 sentence ends at "no PBE surface energies."; 8.2 No cluster available as in the GaN page; line 31 gets a main verb. Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
… section 3; the paper does not state it Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
| The last cell prints, per termination, the computed cleavage energy beside the manuscript's and, with `RELAX = True`, the relaxation and surface energies: | ||
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| ``` | ||
| Ours: pbe-us 40-200Ry k6.5, relaxed; paper: B3PW. Energies in eV. |
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paper -> reference or manuscript or Eglitis et al
timurbazhirov
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Oct 25, 2026
…d results and the section 6 table Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
This was referenced Oct 29, 2026
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Adds the tutorial page for the SrTiO3 surface energies notebook (
P-2D-SLB-S), reproducing Table VII of Eglitis & Vanderbilt (2008), with its nav entries inmkdocs.ymlandmkdocs-guide.ymland links from the guide index table and the specific-examples overview, which said "Coming Soon". The structure page now describes the manuscript's FIG. 2 planes and the FIG. 3(d)-(f) and FIG. 1 slabs the notebook cuts and links the new page.The page's results (section 5.4 and the comparison table in section 6) are those of the simulation notebook run against production with
RELAX = True.Review: ungrounded (precedent proxy exit 10).
SOF-8075. Notebooks: mat3ra/api-examples#386.
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jupyterlite_embedpoints at the literal notebook filename in api-examples (specific_examples/slab_strontium_titanate_SIMULATION.ipynb).🤖 Generated with Claude Code