Aug 31

NaCl predicted structure from PXRD

Name: NaCl predicted structure from PXRD
Creator: mmoderwell
Published: 2026-08-31T23:56:51.977894+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Predict CIF from PXRD

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NaCl known-answer PXRD control (.xy, route-ready) for deCIFer
.csv
Known-answer control for the deCIFer PXRD-to-CIF route, .xy format for direct route input. Simulated powder pattern of rock-salt NaCl (Fm-3m, a=5.6402 A), 2theta 10-90 deg, Cu K-alpha, Gaussian broadening + mild noise. Physics-verified peak positions (31.7/45.4/56.5/75.3 deg, sin-theta ratios 1:sqrt2:sqrt3:sqrt5) and 111 intensity. Supersedes the retracted Q-axis control (ce879116, buggy unit conversion). Same data as the 2theta CSV control (61729fcf).

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Predicted CIF from PXRD generated with deCIFer

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Size: 1.02 KB
Type: .cif file
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Created by route

Predict CIF from PXRD

Connections

1

Inputs

NaCl known-answer PXRD control (.xy, route-ready) for deCIFer
.csv
Known-answer control for the deCIFer PXRD-to-CIF route, .xy format for direct route input. Simulated powder pattern of rock-salt NaCl (Fm-3m, a=5.6402 A), 2theta 10-90 deg, Cu K-alpha, Gaussian broadening + mild noise. Physics-verified peak positions (31.7/45.4/56.5/75.3 deg, sin-theta ratios 1:sqrt2:sqrt3:sqrt5) and 111 intensity. Supersedes the retracted Q-axis control (ce879116, buggy unit conversion). Same data as the 2theta CSV control (61729fcf).

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