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/[conograph]/BLDConograph_ver1/trunk/sample/sample7(Rhombohedral;4.76,4.76,13,90,90,120)/output/Alumina676.out.xml

Diff of /BLDConograph_ver1/trunk/sample/sample7(Rhombohedral;4.76,4.76,13,90,90,120)/output/Alumina676.out.xml

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revision 31 by rtomiyasu, Mon Feb 17 01:11:58 2014 UTC revision 32 by rtomiyasu, Sat Aug 6 01:34:09 2016 UTC
# Line 6  Line 6 
6               Trace((S-T)^2) := \sum_{1 <= i,j <= 3} (sij-tij)^2               Trace((S-T)^2) := \sum_{1 <= i,j <= 3} (sij-tij)^2
7          using the Delone-reduced metric tensors S := (sij) and T := (tij) of their reciprocal lattices.)          using the Delone-reduced metric tensors S := (sij) and T := (tij) of their reciprocal lattices.)
8    
9     BravaisLattice  NumberOfSolusions  DistanceFromInputUnitCell : unit-cell parameters.     CentringType  NumberOfSolusions  DistanceFromInputUnitCell : unit-cell parameters.
10            Cubic(F)    1   1.3360e-002 :    6.9817e+000   6.9817e+000   6.9817e+000   9.0000e+001   9.0000e+001   9.0000e+001            Cubic(F)    1   1.1558e-001 :    6.9817e+000   6.9817e+000   6.9817e+000   9.0000e+001   9.0000e+001   9.0000e+001
11            Cubic(I)    0            Cubic(I)    0
12            Cubic(P)    0            Cubic(P)    0
13           Hexagonal    0           Hexagonal    0
14        Rhombohedral    1   1.9064e-003 :    4.7554e+000   4.7554e+000   1.3071e+001   9.0000e+001   9.0000e+001   1.2000e+002        Rhombohedral    1   4.3662e-002 :    4.7554e+000   4.7554e+000   1.3071e+001   9.0000e+001   9.0000e+001   1.2000e+002
15       Tetragonal(I)    2   1.2991e-002 :    4.9579e+000   4.9579e+000   6.9231e+000   9.0000e+001   9.0000e+001   9.0000e+001       Tetragonal(I)    3   1.1018e-001 :    4.9024e+000   4.9024e+000   7.0823e+000   9.0000e+001   9.0000e+001   9.0000e+001
16       Tetragonal(P)    0       Tetragonal(P)    0
17     Orthorhombic(F)    1   1.2136e-002 :    6.9231e+000   6.9429e+000   7.0823e+000   9.0000e+001   9.0000e+001   9.0000e+001     Orthorhombic(F)    1   1.1016e-001 :    6.9231e+000   6.9429e+000   7.0823e+000   9.0000e+001   9.0000e+001   9.0000e+001
18     Orthorhombic(I)    2   1.1119e-002 :    4.7829e+000   5.1537e+000   6.9231e+000   9.0000e+001   9.0000e+001   9.0000e+001     Orthorhombic(I)    3   9.2287e-002 :    4.7428e+000   5.0793e+000   7.0823e+000   9.0000e+001   9.0000e+001   9.0000e+001
19     Orthorhombic(C)    0     Orthorhombic(C)    0
20     Orthorhombic(P)    0     Orthorhombic(P)    0
21       Monoclinic(B)    5   2.9066e-004 :    8.3053e+000   4.7428e+000   5.1093e+000   9.0000e+001   1.2149e+002   9.0000e+001       Monoclinic(B)    5   1.7049e-002 :    8.3053e+000   4.7428e+000   5.1093e+000   9.0000e+001   1.2149e+002   9.0000e+001
22       Monoclinic(P)    0       Monoclinic(P)    0
23    
24    -->    -->
# Line 26  Line 26 
26    
27    <!-- Candidates for Cubic(F) -->    <!-- Candidates for Cubic(F) -->
28    
29    <UnitCellCandidate number="1401">    <UnitCellCandidate number="1402">
30     <CrystalSystem>         Cubic(F) </CrystalSystem>     <CrystalSystem>         Cubic(F) </CrystalSystem>
31    
32     <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->     <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
33     <UnitCellParameters>   6.9817e+000   6.9817e+000   6.9817e+000   9.0000e+001   9.0000e+001   9.0000e+001 </UnitCellParameters>     <UnitCellParameters>   6.9817e+000   6.9817e+000   6.9817e+000   9.0000e+001   9.0000e+001   9.0000e+001 </UnitCellParameters>
34     <DistanceFromInputUnitCell>   1.3360e-002 </DistanceFromInputUnitCell>     <DistanceFromInputUnitCell>   1.1558e-001 </DistanceFromInputUnitCell>
35    </UnitCellCandidate>    </UnitCellCandidate>
36    
37    
# Line 50  Line 50 
50    
51    <!-- Candidates for Rhombohedral -->    <!-- Candidates for Rhombohedral -->
52    
53    <UnitCellCandidate number="1001">    <UnitCellCandidate number="1002">
54     <CrystalSystem>     Rhombohedral </CrystalSystem>     <CrystalSystem>     Rhombohedral </CrystalSystem>
55    
56     <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->     <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
57     <UnitCellParameters axis="Rhombohedral">   5.1498e+000   5.1498e+000   5.1498e+000   5.4994e+001   5.4994e+001   5.4994e+001 </UnitCellParameters>     <UnitCellParameters axis="Rhombohedral">   5.1498e+000   5.1498e+000   5.1498e+000   5.4994e+001   5.4994e+001   5.4994e+001 </UnitCellParameters>
58     <UnitCellParameters axis="Hexagonal">   4.7554e+000   4.7554e+000   1.3071e+001   9.0000e+001   9.0000e+001   1.2000e+002 </UnitCellParameters>     <UnitCellParameters axis="Hexagonal">   4.7554e+000   4.7554e+000   1.3071e+001   9.0000e+001   9.0000e+001   1.2000e+002 </UnitCellParameters>
59    
60     <DistanceFromInputUnitCell>   1.9064e-003 </DistanceFromInputUnitCell>     <DistanceFromInputUnitCell>   4.3662e-002 </DistanceFromInputUnitCell>
61    </UnitCellCandidate>    </UnitCellCandidate>
62    
63    
64    
65    <!-- Candidates for Tetragonal(I) -->    <!-- Candidates for Tetragonal(I) -->
66    
67    <UnitCellCandidate number="0901">    <UnitCellCandidate number="0904">
68       <CrystalSystem>    Tetragonal(I) </CrystalSystem>
69    
70       <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
71       <UnitCellParameters>   4.9024e+000   4.9024e+000   7.0823e+000   9.0000e+001   9.0000e+001   9.0000e+001 </UnitCellParameters>
72       <DistanceFromInputUnitCell>   1.1018e-001 </DistanceFromInputUnitCell>
73      </UnitCellCandidate>
74    
75      <UnitCellCandidate number="0904">
76     <CrystalSystem>    Tetragonal(I) </CrystalSystem>     <CrystalSystem>    Tetragonal(I) </CrystalSystem>
77    
78     <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->     <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
79     <UnitCellParameters>   4.9579e+000   4.9579e+000   6.9231e+000   9.0000e+001   9.0000e+001   9.0000e+001 </UnitCellParameters>     <UnitCellParameters>   4.9579e+000   4.9579e+000   6.9231e+000   9.0000e+001   9.0000e+001   9.0000e+001 </UnitCellParameters>
80     <DistanceFromInputUnitCell>   1.2991e-002 </DistanceFromInputUnitCell>     <DistanceFromInputUnitCell>   1.1398e-001 </DistanceFromInputUnitCell>
81    </UnitCellCandidate>    </UnitCellCandidate>
82    
83    <UnitCellCandidate number="0902">    <UnitCellCandidate number="0904">
84     <CrystalSystem>    Tetragonal(I) </CrystalSystem>     <CrystalSystem>    Tetragonal(I) </CrystalSystem>
85    
86     <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->     <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
87     <UnitCellParameters>   4.9507e+000   4.9507e+000   6.9429e+000   9.0000e+001   9.0000e+001   9.0000e+001 </UnitCellParameters>     <UnitCellParameters>   4.9507e+000   4.9507e+000   6.9429e+000   9.0000e+001   9.0000e+001   9.0000e+001 </UnitCellParameters>
88     <DistanceFromInputUnitCell>   1.3135e-002 </DistanceFromInputUnitCell>     <DistanceFromInputUnitCell>   1.1461e-001 </DistanceFromInputUnitCell>
89    </UnitCellCandidate>    </UnitCellCandidate>
90    
91    
# Line 88  Line 96 
96    
97    <!-- Candidates for Orthorhombic(F) -->    <!-- Candidates for Orthorhombic(F) -->
98    
99    <UnitCellCandidate number="0701">    <UnitCellCandidate number="0702">
100     <CrystalSystem>  Orthorhombic(F) </CrystalSystem>     <CrystalSystem>  Orthorhombic(F) </CrystalSystem>
101    
102     <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->     <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
103     <UnitCellParameters>   6.9231e+000   6.9429e+000   7.0823e+000   9.0000e+001   9.0000e+001   9.0000e+001 </UnitCellParameters>     <UnitCellParameters>   6.9231e+000   6.9429e+000   7.0823e+000   9.0000e+001   9.0000e+001   9.0000e+001 </UnitCellParameters>
104     <DistanceFromInputUnitCell>   1.2136e-002 </DistanceFromInputUnitCell>     <DistanceFromInputUnitCell>   1.1016e-001 </DistanceFromInputUnitCell>
105    </UnitCellCandidate>    </UnitCellCandidate>
106    
107    
108    
109    <!-- Candidates for Orthorhombic(I) -->    <!-- Candidates for Orthorhombic(I) -->
110    
111    <UnitCellCandidate number="0601">    <UnitCellCandidate number="0604">
112       <CrystalSystem>  Orthorhombic(I) </CrystalSystem>
113    
114       <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
115       <UnitCellParameters>   4.7428e+000   5.0793e+000   7.0823e+000   9.0000e+001   9.0000e+001   9.0000e+001 </UnitCellParameters>
116       <DistanceFromInputUnitCell>   9.2287e-002 </DistanceFromInputUnitCell>
117      </UnitCellCandidate>
118    
119      <UnitCellCandidate number="0604">
120     <CrystalSystem>  Orthorhombic(I) </CrystalSystem>     <CrystalSystem>  Orthorhombic(I) </CrystalSystem>
121    
122     <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->     <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
123     <UnitCellParameters>   4.7829e+000   5.1537e+000   6.9231e+000   9.0000e+001   9.0000e+001   9.0000e+001 </UnitCellParameters>     <UnitCellParameters>   4.7829e+000   5.1537e+000   6.9231e+000   9.0000e+001   9.0000e+001   9.0000e+001 </UnitCellParameters>
124     <DistanceFromInputUnitCell>   1.1119e-002 </DistanceFromInputUnitCell>     <DistanceFromInputUnitCell>   1.0545e-001 </DistanceFromInputUnitCell>
125    </UnitCellCandidate>    </UnitCellCandidate>
126    
127    <UnitCellCandidate number="0602">    <UnitCellCandidate number="0604">
128     <CrystalSystem>  Orthorhombic(I) </CrystalSystem>     <CrystalSystem>  Orthorhombic(I) </CrystalSystem>
129    
130     <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->     <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
131     <UnitCellParameters>   4.7789e+000   5.1425e+000   6.9429e+000   9.0000e+001   9.0000e+001   9.0000e+001 </UnitCellParameters>     <UnitCellParameters>   4.7789e+000   5.1425e+000   6.9429e+000   9.0000e+001   9.0000e+001   9.0000e+001 </UnitCellParameters>
132     <DistanceFromInputUnitCell>   1.1359e-002 </DistanceFromInputUnitCell>     <DistanceFromInputUnitCell>   1.0658e-001 </DistanceFromInputUnitCell>
133    </UnitCellCandidate>    </UnitCellCandidate>
134    
135    
# Line 128  Line 144 
144    
145    <!-- Candidates for Monoclinic(B) -->    <!-- Candidates for Monoclinic(B) -->
146    
147    <UnitCellCandidate number="0301">    <UnitCellCandidate number="0306">
148     <CrystalSystem>    Monoclinic(B) </CrystalSystem>     <CrystalSystem>    Monoclinic(B) </CrystalSystem>
149    
150     <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->     <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
151     <UnitCellParameters>   8.3053e+000   4.7428e+000   5.1093e+000   9.0000e+001   1.2149e+002   9.0000e+001 </UnitCellParameters>     <UnitCellParameters>   8.3053e+000   4.7428e+000   5.1093e+000   9.0000e+001   1.2149e+002   9.0000e+001 </UnitCellParameters>
152     <DistanceFromInputUnitCell>   2.9066e-004 </DistanceFromInputUnitCell>     <DistanceFromInputUnitCell>   1.7049e-002 </DistanceFromInputUnitCell>
153    </UnitCellCandidate>    </UnitCellCandidate>
154    
155    <UnitCellCandidate number="0303">    <UnitCellCandidate number="0306">
156     <CrystalSystem>    Monoclinic(B) </CrystalSystem>     <CrystalSystem>    Monoclinic(B) </CrystalSystem>
157    
158     <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->     <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
159     <UnitCellParameters>   8.2339e+000   4.7829e+000   5.1819e+000   9.0000e+001   1.2278e+002   9.0000e+001 </UnitCellParameters>     <UnitCellParameters>   8.2339e+000   4.7829e+000   5.1819e+000   9.0000e+001   1.2278e+002   9.0000e+001 </UnitCellParameters>
160     <DistanceFromInputUnitCell>   1.6289e-003 </DistanceFromInputUnitCell>     <DistanceFromInputUnitCell>   4.0360e-002 </DistanceFromInputUnitCell>
161    </UnitCellCandidate>    </UnitCellCandidate>
162    
163    <UnitCellCandidate number="0302">    <UnitCellCandidate number="0306">
164     <CrystalSystem>    Monoclinic(B) </CrystalSystem>     <CrystalSystem>    Monoclinic(B) </CrystalSystem>
165    
166     <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->     <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
167     <UnitCellParameters>   8.2403e+000   4.7789e+000   5.1711e+000   9.0000e+001   1.2259e+002   9.0000e+001 </UnitCellParameters>     <UnitCellParameters>   8.2403e+000   4.7789e+000   5.1711e+000   9.0000e+001   1.2259e+002   9.0000e+001 </UnitCellParameters>
168     <DistanceFromInputUnitCell>   1.8733e-003 </DistanceFromInputUnitCell>     <DistanceFromInputUnitCell>   4.3282e-002 </DistanceFromInputUnitCell>
169    </UnitCellCandidate>    </UnitCellCandidate>
170    
171    <UnitCellCandidate number="0305">    <UnitCellCandidate number="0306">
172     <CrystalSystem>    Monoclinic(B) </CrystalSystem>     <CrystalSystem>    Monoclinic(B) </CrystalSystem>
173    
174     <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->     <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
175     <UnitCellParameters>   6.9623e+000   6.9231e+000   4.7839e+000   9.0000e+001   1.3225e+002   9.0000e+001 </UnitCellParameters>     <UnitCellParameters>   6.9623e+000   6.9231e+000   4.7839e+000   9.0000e+001   1.3225e+002   9.0000e+001 </UnitCellParameters>
176     <DistanceFromInputUnitCell>   1.0107e-002 </DistanceFromInputUnitCell>     <DistanceFromInputUnitCell>   1.0053e-001 </DistanceFromInputUnitCell>
177    </UnitCellCandidate>    </UnitCellCandidate>
178    
179    <UnitCellCandidate number="0304">    <UnitCellCandidate number="0306">
180     <CrystalSystem>    Monoclinic(B) </CrystalSystem>     <CrystalSystem>    Monoclinic(B) </CrystalSystem>
181    
182     <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->     <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)-->
183     <UnitCellParameters>   8.4056e+000   5.1537e+000   4.7829e+000   9.0000e+001   1.2455e+002   9.0000e+001 </UnitCellParameters>     <UnitCellParameters>   8.4056e+000   5.1537e+000   4.7829e+000   9.0000e+001   1.2455e+002   9.0000e+001 </UnitCellParameters>
184     <DistanceFromInputUnitCell>   1.1117e-002 </DistanceFromInputUnitCell>     <DistanceFromInputUnitCell>   1.0544e-001 </DistanceFromInputUnitCell>
185    </UnitCellCandidate>    </UnitCellCandidate>
186    
187    
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