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Missing A-site coordination in structure descriptions of cubic perovskites (CrystalNN distance cut-off)
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4
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39
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November 5, 2026
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AMSET deform read error for structures with different space groups
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1
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56
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October 30, 2026
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[Regression] OVITO 3.16.1 fails Vulkan presentation on dual NVIDIA RTX A5000; bundled fallback requires missing libffi.so.6
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1
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68
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October 9, 2026
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Restore MP Explorer results to sorting by ehull!
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2
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80
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September 8, 2026
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25 elasticity entries with unphysical tensor components (up to 7e12 GPa) — deprecated flag set, but bulk mp-api pulls still return them
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1
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46
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August 19, 2026
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`ase.build.bulk` doesn't support `tetragonal`
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3
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91
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August 12, 2026
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Cohesive energy of La
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1
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84
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July 23, 2026
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Bug report on emc_setup.pl when using record
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1
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56
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July 15, 2026
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Structure.site_properties['magmom'] returns KeyError
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0
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50
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June 22, 2026
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Issue in Generating Pourbaix Diagram using mp-api
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3
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104
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June 22, 2026
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Diverging trajectories
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9
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150
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June 12, 2026
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ERROR on proc X: Failed to reallocate -Y bytes for array vector:vector (src/memory.cpp:102)
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2
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84
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June 9, 2026
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small problem with vtk files .pvtp
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4
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109
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June 4, 2026
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One or more chunks do not contain all atoms in molecule (reprise)
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8
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165
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May 29, 2026
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Bug Computation of the decomposition pathway
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3
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100
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August 20, 2026
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Kokkos cudaErrorIllegalAddress and DualView crash with fix wall/gran/kk
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2
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119
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May 20, 2026
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error in conversion of cube to xsf file
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1
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63
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May 12, 2026
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mp-776632_Li wrong
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3
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67
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June 11, 2026
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Uploaded and published datasets not accessable
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4
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74
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April 23, 2026
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Constructed Pourbaix Diagrams from MP API are not matching with Pourbaix Diagrams from Materials Projects' Website
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3
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92
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April 16, 2026
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Fix bond/break breaks bonds and reports breakage incorrectly?
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11
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260
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March 27, 2026
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Energy becomes inf after read_dump
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5
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113
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March 12, 2026
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Write_data records the atoms incorrectly
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3
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98
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March 11, 2026
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Neigh_modify exclude dynamically
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4
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137
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March 5, 2026
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No Stable Allotrope of Prometheum (Pr)
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2
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71
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May 31, 2026
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Simulation freezes during water insertion GCMC-MD simulation
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9
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277
|
March 2, 2026
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Issue with ASE's ORCA Output Parsing: Missing "CENTER OF MASS" Line Causes Dipole Moment Calculation Error
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0
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66
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January 11, 2026
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Missing OPLS-AA parameters for furfural and acetonitrile
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3
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155
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December 27, 2025
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Issues Reproducing CsPbI₃ Static Structure Factor Tutorial and Missing Example Files in dynasor Documentation
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3
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103
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December 8, 2025
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Possible issue with ShengBTE FORCE_CONSTANTS_3RD file handling
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4
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247
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November 14, 2025
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