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Grain Boundary generation in LiNiO2 R3m structure along [-1-120] axis
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0
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30
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October 18, 2024
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Different surface structures from pymatgen and ASE
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0
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109
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October 13, 2024
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Pourbaix Diagram -Tempurature Adjustment
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2
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96
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October 11, 2024
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Pymatgen writing strucutre with calculated anisotropic displacement parameters
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0
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24
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September 26, 2024
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Triclinic unit cell to cubic unit cell transformation
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2
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152
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September 19, 2024
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CPU and GPU performance in VASP compilation
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2
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418
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September 19, 2024
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Regarding band gap for different spin
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0
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10
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September 18, 2024
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Value Error: Buffer dtype mismatch, expected 'cost int64_t' but got 'long'
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0
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182
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September 18, 2024
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How we project trigonal unit cell to specific plane [210] in hexagonal structure
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0
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13
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September 10, 2024
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How can I know if an entry from the mp-api is stable around room temperature?
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2
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39
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September 10, 2024
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Regarding Band gap from DOSCAR or Vasprun.xml
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5
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135
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September 8, 2024
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How can you get_ieee_rotation without calculating the piezoelectric constants?
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0
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21
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September 7, 2024
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The dos is not match with the band
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0
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9
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September 7, 2024
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Ni Pourbaix Diagrams Inconsistent with Literature
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1
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171
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August 31, 2024
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How to increase the Li content in candidate materials
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0
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15
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August 31, 2024
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Problem with finding band structures of the crystal
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0
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46
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August 28, 2024
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Qull wide merge error
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0
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45
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August 26, 2024
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Do I need to divide the numpy array myself in order to obtain the charge density in units 1/Å^3?
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2
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34
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August 20, 2024
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Understanding weights of SpaceGroupAnalyzer.get_ir_reciprocal_mesh()
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0
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29
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August 15, 2024
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Installation of MPInterfaces
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1
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25
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August 12, 2024
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MagneticStructureEnumerator - enumerating all possible magnetic spin configurations
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1
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21
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August 12, 2024
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To solve the error: "TypeError: 'CompoundPhaseDiagram' object is not iterable"
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8
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842
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July 21, 2024
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How to calculate the minial coincident interface area (MCIA) using pymatgen's SubstrateAnalyzer?
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0
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98
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July 18, 2024
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Can anyone help me finding the error in my code? I have to find thermal conductivity of MoS2. But the energy is positive .How to solve this error?
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3
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122
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June 23, 2024
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How to fetch the single-layer structure from the MP database through the code
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0
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58
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June 18, 2024
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Pymatgen File Extension Issue
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2
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203
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June 17, 2024
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Ask about-Chemenv
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0
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77
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June 16, 2024
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Getting NELECT parameter from the queried DOS
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2
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115
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June 10, 2024
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How to redefine lattice by pymatgen
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2
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414
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May 22, 2024
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How to understand the parameter of "reference_species" in VanHoveAnalysis class?
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0
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94
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May 21, 2024
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