Extended Data Table 2 List of reflections indexed with hexagonal supercell from the other eight crystal grains

From: Ultrahigh-pressure crystallographic passage towards metallic hydrogen

  1. dobs and dcal represent the d-spacing values of observed and calculated reflections, respectively. Numbers in parenthesis are errors. For data which possess more than three Bragg peaks, errors are the fitting errors from the software UnitCell45. For grain #2, #3, #7, and #8, unit cell parameters a and c were calculated using the formula \(\frac{1}{{d}_{hkl}^{2}}=\frac{4({h}^{2}+hk+{k}^{2})}{3{a}^{2}}+\frac{{l}^{2}}{{a}^{2}}\) based on a single peak or pairs of peaks. When there is more than one way to calculate one unit cell parameter, error is produced by taking the standard deviation of the calculated values from different combinations. For grain #2, no error is shown since unit cell parameters were calculated using only 1 1 0 and 2 -1 2, because the dspacing of 2 0 1 is considered not reliable (peak intensity is too weak).
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