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update length_neutron values.#16

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rowlesmr wants to merge 9 commits into
COMCIFS:mainfrom
rowlesmr:update-neutron-scattering-lengths
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update length_neutron values.#16
rowlesmr wants to merge 9 commits into
COMCIFS:mainfrom
rowlesmr:update-neutron-scattering-lengths

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@rowlesmr

@rowlesmr rowlesmr commented Jul 17, 2026

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From #1

As far as I can tell, the values in 2004 ITC Table 4.4.4.1 are the bound coherent scattering lengths in fm from:

Neutron scattering lengths and cross sections
Varley F. Sears
Pages 26-37 |
https://doi.org/10.1080/10448639208218770
Neutron News
Volume 3, 1992 - Issue 3

I don't have access to a newer ITC
.

I've put the look up on _atom_type.element_symbol & _atom_type.mass_number. Neither of those appear in ATOM_TYPE_SCAT, so I don't know how to reference those in an enumeration in _atom_type_scat.length_neutron without adding linked data names

As far as I can tell, the values in ITC Table 4.4.4.1 are the bound coherent scattering lengths in fm from:

Neutron scattering lengths and cross sections
Varley F. Sears
Pages 26-37 |
https://doi.org/10.1080/10448639208218770
Neutron News
Volume 3, 1992 - Issue 3
@rowlesmr

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I've put the look up on _atom_type.element_symbol & _atom_type.mass_number. Neither of those appear in ATOM_TYPE_SCAT, so I don't know how to reference those in an enumeration in _atom_type_scat.length_neutron without adding linked data names

i can update core to have those linked data items and have the enumeration default added to _atom_scat.length_neutron

rowlesmr added 5 commits July 19, 2026 10:10
Every element should have a . entry. Monoisotopic elements have the same value repeated for their isotope.
as given in the paper.

Feel free to revert this commit.
@rowlesmr

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I've added SU values to all lengths in a single commit. That can be reverted if you think that goes too far

@vaitkus

vaitkus commented Jul 19, 2026

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Thank you for the work.

I don't have access to a newer ITC

I believe someone from COMCIFS should have access to the latest version. We should ask to borrow it for tabulation purposes. I hope that the values will not differ too much. Could you email me a full list on tables you need?

I've put the look up on _atom_type.element_symbol & _atom_type.mass_number. Neither of those appear in ATOM_TYPE_SCAT, so I don't know how to reference those in an enumeration in _atom_type_scat.length_neutron without adding linked data names

I think that can _atom_type.element_symbol and _atom_type.mass_number can be added a s keys directly without requiring linked data names. ATOM_TYPE_SCAT is a child category of the ATOM_TYPE category, both of which are looped, and can thus be considered a single category (i.e. in the CIF they can appear in the same or separate loops with the implication that they should generally be treated as the same category).

Comment thread templ_enum.cif Outdated
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