-
Notifications
You must be signed in to change notification settings - Fork 4
/
cohesive-free-energy-cubic-crystal.edn
78 lines (75 loc) · 3.73 KB
/
cohesive-free-energy-cubic-crystal.edn
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
{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-cubic-crystal"
"property-title" "Cohesive free energy of cubic crystal structure at a given temperature under stress-free boundary conditions"
"property-description" "Cohesive free energy of a cubic crystal at a given temperature under stress-free boundary conditions."
"short-name" {
"type" "string"
"has-unit" false
"extent" [":"]
"required" false
"description" "Short name defining the cubic crystal type."
}
"species" {
"type" "string"
"has-unit" false
"extent" [":"]
"required" true
"description" "The element symbols of the basis atoms. The order in which the species are specified must correspond to the order of the atoms listed in 'basis-atom-coordinates'."
}
"a" {
"type" "float"
"has-unit" true
"extent" []
"required" true
"description" "Average equilibrium conventional lattice constant of the cubic crystal at the specified temperature under stress-free boundary conditions."
}
"basis-atom-coordinates" {
"type" "float"
"has-unit" false
"extent" [":",3]
"required" true
"description" "Fractional coordinates of the basis atoms in the conventional unit cell. If the unit cell vectors are denoted by <a>, <b>, and <c>, and the fractional coordinates of atom 'i' are [afrac_i, bfrac_i, cfrac_i], the value of 'basis-atom-coordinates' will be of the form [[afrac_1 bfrac_1 cfrac_1] [afrac_2 bfrac_2 cfrac_2] ... ]. All components of each basis atom should be between zero and one, inclusive of zero."
}
"space-group" {
"type" "string"
"has-unit" false
"extent" []
"required" false
"description" "Hermann-Mauguin designation for the space group associated with the symmetry of the crystal (e.g. Immm, Fm-3m, P6_3/mmc)."
}
"wyckoff-species" {
"type" "string"
"has-unit" false
"extent" [":"]
"required" false
"description" "The element symbol of the atomic species of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal. The order of the entries must correspond to the order of the entries in 'wyckoff-multiplicity-and-letter' and 'wyckoff-coordinates'."
}
"wyckoff-multiplicity-and-letter" {
"type" "string"
"has-unit" false
"extent" [":"]
"required" false
"description" "Multiplicity and standard letter of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal (e.g. 4a, 2b). Note that the sum of the Wyckoff multiplicities should equal the total number of elements in 'basis-atom-coordinates'. The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-coordinates'."
}
"wyckoff-coordinates" {
"type" "float"
"has-unit" false
"extent" [":",3]
"required" false
"description" "Coordinates of the unique Wyckoff sites used in the fully symmetry-reduced description of the crystal, given as fractions of the lattice vectors. The order of elements in this array must correspond to the order of the entries listed in 'wyckoff-species' and 'wyckoff-multiplicity-and-letter'."
}
"temperature" {
"type" "float"
"has-unit" true
"extent" []
"required" true
"description" "Temperature of the crystal."
}
"cohesive-free-energy" {
"type" "float"
"has-unit" true
"extent" []
"required" true
"description" "Cohesive free energy of the cubic crystal at the specified temperature under stress-free boundary conditions."
}
}