Bob Hanson

experimental_method? On Wed, Jun 1, 2022 at 6:14 PM Johan Bergsma ***@***.***> wrote: > Personally, nature does not sound immediately clear to me, origin might > also be quite ambiguous....

Ah, right. This was in reference to experimental_method: {single crystal diffraction | powder diffraction|...} investigation_type: {experimental | theoretical} brainstorming...

not voting for "computational experiment". I understand the desire to consider computational approaches "experiments" but I think this is not well understood. On Fri, Jun 3, 2022 at 2:54 PM...

But for our purposes suggest not reinventing the wheel or overcomplicating. Go with the ICSD conception here. Keep it simple. Maybe allow for some ambiguous third category but don't insist...

Sorry -- that ICSD paper reference: https://journals.iucr.org/j/issues/2019/05/00/in5024/index.html and supporting information Noting that there is a discussion of this in matsci.org https://matsci.org/t/how-is-the-theoretical-tag-determined/3527 So perhaps the boolean "theoretical" is appropriate (matching ICSD)....

Q1: Are theoretical and experimental the correct two options? I suggest yes: There is a paper from ICSD: *Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data...

My position: - Hall symbols, as extended by Hall in later work (See current ITA Vol B Appendix 1, attached) are unambiguous and complete. I believe they are technically canonical,...

I agree with this: - *Symmetry operations (symops)*. The most complete way of describing a space group with a specific setting and origin. However, it cannot be queried in a...

I have been traveling and have lost track of this thread in the flurry of messages of the last few days. How about if someone creates a little survey that...

2D structures are generally referred to as "slabs" or "surfaces". They have depth (some distance to allow for the number of layers of atoms to be included in the calculation),...