Data and code for: Heat transport and compositional discrimination decouple in disordered fluorite oxides
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Supporting data, time-stamped pre-registration files, and analysis code for the manuscript "Heat transport and compositional discrimination decouple in disordered fluorite oxides", submitted to npj Computational Materials. Contents: channel-resolved lattice thermal conductivity for seven disordered fluorite compositions over four q-mesh rungs and for a separate 22-composition population; per-mode group velocities, frequencies and linewidths for 34 compositions; the contrast statistics and their rung-resolved and leave-one-composition-out robustness checks; the rank-transfer statistics with a permutation test; the temperature scan from 300 to 1500 K; the independent-potential stress test with its three pre-registered analysis layers; held-out force parity over all species; cost records from the scheduler; and the figure-generation code. Three time-stamped registration files are included, written before the corresponding upper-rung calculations completed: the blind hold-out decidability prediction, the analysis layers of the independent-potential test, and the size-axis diagnosis. The registered rule is defined on the coherence component; no rule for the total-conductivity ordering was registered, and the manuscript restricts its prospective claims accordingly. Two verification scripts are included by design: one checks every locked number in the manuscript and Supplementary Information against a registry of values derived from the raw data, and the other recomputes every plotted value and checks it against the text and the figure captions.



