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Rotating polyhedron in lattice
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0
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242
|
April 27, 2023
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Get bonds using matminer or pymatgen
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0
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242
|
April 26, 2023
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VoronoiInterstitialGenerator use
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0
|
367
|
April 17, 2023
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Pourbaix Diagram
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0
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413
|
April 3, 2023
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Pourbaix digram entry with a wrong composition
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3
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324
|
March 26, 2023
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Outcar method read_elastic_tensor() broken?
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2
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364
|
March 26, 2023
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MPRelaxSet POTCAR error
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5
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913
|
March 14, 2023
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How to generate metal decoration and H2 molecule on surface using ads_structs=asf.generate_adsorption_structures
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0
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245
|
March 10, 2023
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Exporting XRD as csv or txt to plot with experimental results
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1
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501
|
February 24, 2023
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Error while get_slabs() is symmetrizing the surface
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2
|
406
|
February 22, 2023
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Angle (glitch?) in a crystal structure under periodic boundary conditions
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1
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314
|
February 16, 2023
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MPRelaxSet write LDAU=True for transitional metal surface
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2
|
245
|
February 16, 2023
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Charge-balance analysis using pymatgen
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1
|
424
|
January 23, 2023
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Problems with partial PBCs on previously pickled structures
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2
|
758
|
January 22, 2023
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How site nearest neighbors can be found in `pymatgen`
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4
|
806
|
January 17, 2023
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Why pymatgen fails to identify the semi-metallicity of graphene from the bandstructure?
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0
|
300
|
January 7, 2023
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MPRelaxSet.write_input() no EDIFFG in INCAR
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3
|
429
|
January 8, 2023
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Dealing with Disordered Experimental CIF Data
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0
|
256
|
January 1, 2023
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How can I use pymatgen to get the same high symmetry points in Matertials Project?
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2
|
549
|
December 16, 2022
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How to get the hkl or hkil indices from calculated xrd pattern
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1
|
356
|
December 15, 2022
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Attribute error: specie vs. species
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0
|
352
|
December 12, 2022
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POTCAR setup : You do not have the right POTCAR with functional PBE_54 and label Mo in your VASP_PSP_DIR
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3
|
972
|
December 12, 2022
|
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You do not have the right POTCAR with functional PBE and label Sr_sv in your VASP_PSP_DIR. Paths tried: ['PYMATGEN_POTCAR/POT_GGA_PAW_PBE/POTCAR.Sr_sv', 'PYMATGEN_POTCAR/POT_GGA_PAW_PBE/Sr_sv/POTCAR']
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0
|
265
|
December 10, 2022
|
|
POTCAR Warning msg
|
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8
|
2665
|
December 7, 2022
|
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You do not have the right POTCAR with functional PBE and label Zr in your VASP_PSP_DIR
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7
|
570
|
December 6, 2022
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Extract data for particular structure
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|
14
|
1002
|
December 1, 2022
|
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Creating Interstitial Defect with InterstitialGenerator
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9
|
2269
|
November 22, 2022
|
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How to predict the volume of diffusion pathways in structure?
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1
|
387
|
November 15, 2022
|
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`index` meaning within `PeriodicNeighbor` class
|
|
3
|
405
|
November 15, 2022
|
|
Pymatgen error, regarding
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|
0
|
238
|
November 8, 2022
|