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How to get Bond valence Vector Sum (BVVS) for each sites of Perovskite material?
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0
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76
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March 5, 2024
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Incorrect argument when using quip in lammps
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4
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93
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March 5, 2024
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Randomly interchanging the velocities of a group of particles
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0
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65
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March 5, 2024
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Specific capacitance calculation
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0
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100
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March 2, 2024
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High fluctuations in the thermodynamic properties of mixtures
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2
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292
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September 13, 2023
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API - Filter structures by elements
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2
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111
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February 28, 2024
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Is it possible to output the time passed instead of the number of timesteps passed in the output file for fix ave/chunk?
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1
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84
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February 23, 2024
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Dipole moment calculation problems
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2
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158
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February 23, 2024
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Calculating d33 coefficient from Piezoelectric Tensor (eᵢⱼ) and Compliance Tensor (Sᵢⱼ)
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0
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127
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December 5, 2023
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Tips/Tricks for including Transition States in ICET?
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1
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107
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February 22, 2024
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Annotations in ternary, 2D PDPlotter
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0
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80
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February 21, 2024
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How to Plot DOS using pymatgen and python?
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3
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126
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February 21, 2024
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Fix rigid, deposit and temperature instability
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4
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100
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February 21, 2024
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Name of properties in MAPI + pagination
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1
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101
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February 20, 2024
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Centrosymmetric crystalline molecule
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4
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128
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February 20, 2024
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Ovito Cluster Analysis
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0
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164
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February 20, 2024
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How to use vector variables
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7
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156
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February 20, 2024
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SO4 ion and the O atoms distance
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3
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83
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February 20, 2024
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Seeking Help: Restarting Molecular Dynamics Simulations in ASE
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0
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179
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February 19, 2024
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Example script of using ase neb with vasp in parallel
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2
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225
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February 19, 2024
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How to Plot DOS using pymatgen and python?
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0
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93
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February 19, 2024
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Simulation is getting killed due to huge memory demand on using wall/srd with a mixture of srd and colloidal particles
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8
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86
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February 19, 2024
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Formation energy from energy_per_atom
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3
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128
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February 18, 2024
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Getting different catalyst structures & atomic positions from website and api (cif, poscar, everything)
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8
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94
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May 1, 2024
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Writing a plugin for LAMMPS
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5
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103
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February 16, 2024
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How to use gaff(amber based forcefield) & OPLSAA forcefield together?
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2
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146
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February 16, 2024
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NEB in ASE with parallel images
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0
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88
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February 15, 2024
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Create model
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6
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129
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February 13, 2024
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Membrane deformation
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0
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73
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February 10, 2024
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How to capture last frame before system crush
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4
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111
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February 9, 2024
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