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VoronoiInterstitialGenerator use
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0
|
360
|
April 17, 2023
|
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Pourbaix Diagram
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0
|
406
|
April 3, 2023
|
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Pourbaix digram entry with a wrong composition
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3
|
319
|
March 26, 2023
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Outcar method read_elastic_tensor() broken?
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2
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358
|
March 26, 2023
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MPRelaxSet POTCAR error
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5
|
899
|
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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244
|
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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496
|
February 24, 2023
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Error while get_slabs() is symmetrizing the surface
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2
|
402
|
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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310
|
February 16, 2023
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MPRelaxSet write LDAU=True for transitional metal surface
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2
|
243
|
February 16, 2023
|
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Charge-balance analysis using pymatgen
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1
|
422
|
January 23, 2023
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Problems with partial PBCs on previously pickled structures
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2
|
747
|
January 22, 2023
|
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How site nearest neighbors can be found in `pymatgen`
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4
|
788
|
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
|
294
|
January 7, 2023
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MPRelaxSet.write_input() no EDIFFG in INCAR
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3
|
419
|
January 8, 2023
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Dealing with Disordered Experimental CIF Data
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0
|
254
|
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
|
527
|
December 16, 2022
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How to get the hkl or hkil indices from calculated xrd pattern
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1
|
348
|
December 15, 2022
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Pymatgen attribute error: specie
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2
|
452
|
December 12, 2022
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Attribute error: specie vs. species
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0
|
350
|
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
|
959
|
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
|
263
|
December 10, 2022
|
|
POTCAR Warning msg
|
|
8
|
2646
|
December 7, 2022
|
|
You do not have the right POTCAR with functional PBE and label Zr in your VASP_PSP_DIR
|
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7
|
563
|
December 6, 2022
|
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Extract data for particular structure
|
|
14
|
988
|
December 1, 2022
|
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Creating Interstitial Defect with InterstitialGenerator
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9
|
2237
|
November 22, 2022
|
|
How to predict the volume of diffusion pathways in structure?
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1
|
382
|
November 15, 2022
|
|
`index` meaning within `PeriodicNeighbor` class
|
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3
|
399
|
November 15, 2022
|
|
Pymatgen error, regarding
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|
0
|
236
|
November 8, 2022
|
|
Building a slab and interface
|
|
2
|
527
|
November 7, 2022
|