|
14 | 14 | "num_chunks", |
15 | 15 | "all_fields", |
16 | 16 | "fields", |
17 | | - "equilibrium_reaction_energy", # temp until data update |
18 | | - "total_energy", # temp until data update |
19 | | - "exclude_elements", # temp until data update |
20 | | - "num_elements", # temp until server timeout increase |
21 | | - "num_sites", # temp until server timeout increase |
22 | | - "density", # temp until server timeout increase |
23 | | - "total_magnetization", # temp until server timeout increase |
24 | 17 | ] |
25 | 18 |
|
26 | 19 | alt_name_dict = { |
|
38 | 31 | "magnetic_ordering": "ordering", |
39 | 32 | "elastic_anisotropy": "universal_anisotropy", |
40 | 33 | "poisson_ratio": "homogeneous_poisson", |
| 34 | + "g_reuss": "bulk_modulus", |
| 35 | + "g_vrh": "bulk_modulus", |
| 36 | + "g_voigt": "bulk_modulus", |
| 37 | + "k_reuss": "shear_modulus", |
| 38 | + "k_vrh": "shear_modulus", |
| 39 | + "k_voigt": "shear_modulus", |
41 | 40 | "num_sites": "nsites", |
42 | 41 | "num_elements": "nelements", |
43 | 42 | "surface_energy_anisotropy": "surface_anisotropy", |
|
48 | 47 | "formula": "SiO2", |
49 | 48 | "chemsys": "Si-O", |
50 | 49 | "elements": ["Si", "O"], |
| 50 | + "exclude_elements": ["Si", "O"], |
51 | 51 | "possible_species": ["O2-"], |
52 | 52 | "crystal_system": CrystalSystem.cubic, |
53 | 53 | "spacegroup_number": 38, |
|
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