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Inconsistency between Materials Project Database bandgap and pymatgen calculated bandgap
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4
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23
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December 14, 2024
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Handling Fractional Occupancy in CIF to POSCAR Conversion
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3
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428
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December 12, 2024
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How redefine the lattice orientation by pymatgen?
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1
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9
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December 11, 2024
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About the exact potcar version used by MP
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2
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13
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November 27, 2024
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Amset deform read with pymatgen Symmetry Undetermined Error
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0
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23
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November 20, 2024
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About caluculating energy above hull
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2
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35
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November 13, 2024
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How to high throughput calculate the effective mass from materials project
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1
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255
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November 5, 2024
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Ehull of layered oxides
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1
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10
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November 3, 2024
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Use the atomate2 elastic workflow to reproduce the Elastic Constants given on next-gen.materialsproject.org
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1
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29
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November 3, 2024
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Energy above hull values in materials project
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8
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3425
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October 30, 2024
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'NoneType' object is not callable error when i run test_material = mpr.get_data("mp-149")
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1
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17
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October 30, 2024
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Transform the elastic tensor for the primitive cell of Si to the corresponding elastic tensor in the conventional cell
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1
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15
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October 30, 2024
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How to construct a pourbaix diagram by my own DFT formation energies?
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2
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48
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October 23, 2024
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Inquiry about RedoxDoc - data availability and extraction steps
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3
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37
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October 16, 2024
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Different surface structures from pymatgen and ASE
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0
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43
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October 13, 2024
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Triclinic unit cell to cubic unit cell transformation
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2
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118
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September 19, 2024
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Regarding POSCAR visualization
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1
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18
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September 18, 2024
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Problem with finding band structures of the crystal
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0
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24
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August 28, 2024
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An error occurred using SubstrateAnalyzer Class
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0
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15
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August 21, 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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20
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August 20, 2024
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How can i download the chgcar file for multiples mp_ids and convert them into individual npy files?
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12
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142
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August 19, 2024
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Understanding weights of SpaceGroupAnalyzer.get_ir_reciprocal_mesh()
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0
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13
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August 15, 2024
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Is mp-21276 orthorhombic or cubic？
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2
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22
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August 6, 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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64
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July 18, 2024
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Multi component Pourbaix Diagram with stability heatmap doesn't work
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8
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112
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July 16, 2024
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New user issues and helps needed
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3
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103
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July 2, 2024
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Bulk Modulus for Multiple Materials via Materials Project API
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5
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636
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June 28, 2024
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Access magnetic ordering using mp_api
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4
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148
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June 27, 2024
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Ask about-Chemenv
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0
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68
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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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104
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June 10, 2024
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