rexafs 0.2.14

Rust-powered X-ray absorption spectroscopy analysis and EXAFS fitting
Documentation 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97

{
 "data": [
  {
   "material_id": "mp-33",
   "formula_pretty": "Ru",
   "symmetry": {
    "symbol": "P6_3/mmc",
    "number": 194,
    "crystal_system": "Hexagonal"
   },
   "energy_above_hull": 0.0,
   "is_stable": true,
   "structure": {
    "@module": "pymatgen.core.structure",
    "@class": "Structure",
    "charge": 0.0,
    "lattice": {
     "matrix": [
      [
       2.706,
       0.0,
       1.6569471192463688e-16
      ],
      [
       -1.3529999999999998,
       2.343464742640691,
       1.6569471192463688e-16
      ],
      [
       0.0,
       0.0,
       4.282
      ]
     ],
     "pbc": [
      true,
      true,
      true
     ],
     "a": 2.706,
     "b": 2.706,
     "c": 4.282,
     "alpha": 90.0,
     "beta": 90.0,
     "gamma": 119.99999999999999,
     "volume": 27.15394157173401
    },
    "properties": {},
    "sites": [
     {
      "species": [
       {
        "element": "Ru",
        "occu": 1.0
       }
      ],
      "abc": [
       0.3333333333333333,
       0.6666666666666666,
       0.25
      ],
      "properties": {},
      "label": "Ru0",
      "xyz": [
       1.2408592671893832e-16,
       1.5623098284271273,
       1.0705000000000002
      ]
     },
     {
      "species": [
       {
        "element": "Ru",
        "occu": 1.0
       }
      ],
      "abc": [
       0.6666666666666667,
       0.33333333333333337,
       0.75
      ],
      "properties": {},
      "label": "Ru0",
      "xyz": [
       1.3530000000000002,
       0.7811549142135638,
       3.2115
      ]
     }
    ]
   }
  }
 ],
 "meta": {
  "total_doc": 1
 }
}