Monoclinic(B) -> Monoclinic(C)
@@ -6,19 +6,19 @@ | ||
6 | 6 | Trace((S-T)^2) := \sum_{1 <= i,j <= 3} (sij-tij)^2 |
7 | 7 | using the Delone-reduced metric tensors S := (sij) and T := (tij) of their reciprocal lattices.) |
8 | 8 | |
9 | - BravaisLattice NumberOfSolusions DistanceFromInputUnitCell : unit-cell parameters. | |
9 | + CentringType NumberOfSolusions DistanceFromInputUnitCell : unit-cell parameters. | |
10 | 10 | Cubic(F) 0 |
11 | - Cubic(I) 1 3.4365e-005 : 1.8885e+001 1.8885e+001 1.8885e+001 9.0000e+001 9.0000e+001 9.0000e+001 | |
11 | + Cubic(I) 1 5.8622e-003 : 1.8885e+001 1.8885e+001 1.8885e+001 9.0000e+001 9.0000e+001 9.0000e+001 | |
12 | 12 | Cubic(P) 0 |
13 | 13 | Hexagonal 0 |
14 | - Rhombohedral 4 1.7573e-005 : 2.6673e+001 2.6673e+001 1.6384e+001 9.0000e+001 9.0000e+001 1.2000e+002 | |
15 | - Tetragonal(I) 3 3.1482e-005 : 1.8897e+001 1.8897e+001 1.8862e+001 9.0000e+001 9.0000e+001 9.0000e+001 | |
14 | + Rhombohedral 4 4.1921e-003 : 2.6673e+001 2.6673e+001 1.6384e+001 9.0000e+001 9.0000e+001 1.2000e+002 | |
15 | + Tetragonal(I) 3 5.6109e-003 : 1.8897e+001 1.8897e+001 1.8862e+001 9.0000e+001 9.0000e+001 9.0000e+001 | |
16 | 16 | Tetragonal(P) 0 |
17 | - Orthorhombic(F) 2 1.6478e-005 : 1.8862e+001 2.6698e+001 2.6751e+001 9.0000e+001 9.0000e+001 9.0000e+001 | |
18 | - Orthorhombic(I) 1 3.1387e-005 : 1.8862e+001 1.8896e+001 1.8898e+001 9.0000e+001 9.0000e+001 9.0000e+001 | |
17 | + Orthorhombic(F) 3 4.0593e-003 : 1.8862e+001 2.6698e+001 2.6751e+001 9.0000e+001 9.0000e+001 9.0000e+001 | |
18 | + Orthorhombic(I) 1 5.6024e-003 : 1.8862e+001 1.8896e+001 1.8898e+001 9.0000e+001 9.0000e+001 9.0000e+001 | |
19 | 19 | Orthorhombic(C) 0 |
20 | 20 | Orthorhombic(P) 0 |
21 | - Monoclinic(B) 9 1.0710e-005 : 1.8862e+001 2.6698e+001 1.6348e+001 9.0000e+001 1.2510e+002 9.0000e+001 | |
21 | + Monoclinic(B) 9 3.2726e-003 : 1.8862e+001 2.6698e+001 1.6348e+001 9.0000e+001 1.2510e+002 9.0000e+001 | |
22 | 22 | Monoclinic(P) 0 |
23 | 23 | |
24 | 24 | --> |
@@ -30,12 +30,12 @@ | ||
30 | 30 | |
31 | 31 | <!-- Candidates for Cubic(I) --> |
32 | 32 | |
33 | - <UnitCellCandidate number="1301"> | |
33 | + <UnitCellCandidate number="1302"> | |
34 | 34 | <CrystalSystem> Cubic(I) </CrystalSystem> |
35 | 35 | |
36 | 36 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
37 | 37 | <UnitCellParameters> 1.8885e+001 1.8885e+001 1.8885e+001 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters> |
38 | - <DistanceFromInputUnitCell> 3.4365e-005 </DistanceFromInputUnitCell> | |
38 | + <DistanceFromInputUnitCell> 5.8622e-003 </DistanceFromInputUnitCell> | |
39 | 39 | </UnitCellCandidate> |
40 | 40 | |
41 | 41 |
@@ -50,7 +50,7 @@ | ||
50 | 50 | |
51 | 51 | <!-- Candidates for Rhombohedral --> |
52 | 52 | |
53 | - <UnitCellCandidate number="1004"> | |
53 | + <UnitCellCandidate number="1005"> | |
54 | 54 | <CrystalSystem> Rhombohedral </CrystalSystem> |
55 | 55 | |
56 | 56 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
@@ -57,10 +57,10 @@ | ||
57 | 57 | <UnitCellParameters axis="Rhombohedral"> 1.6339e+001 1.6339e+001 1.6339e+001 1.0942e+002 1.0942e+002 1.0942e+002 </UnitCellParameters> |
58 | 58 | <UnitCellParameters axis="Hexagonal"> 2.6673e+001 2.6673e+001 1.6384e+001 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters> |
59 | 59 | |
60 | - <DistanceFromInputUnitCell> 1.7573e-005 </DistanceFromInputUnitCell> | |
60 | + <DistanceFromInputUnitCell> 4.1921e-003 </DistanceFromInputUnitCell> | |
61 | 61 | </UnitCellCandidate> |
62 | 62 | |
63 | - <UnitCellCandidate number="1001"> | |
63 | + <UnitCellCandidate number="1005"> | |
64 | 64 | <CrystalSystem> Rhombohedral </CrystalSystem> |
65 | 65 | |
66 | 66 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
@@ -67,10 +67,10 @@ | ||
67 | 67 | <UnitCellParameters axis="Rhombohedral"> 1.6366e+001 1.6366e+001 1.6366e+001 1.0951e+002 1.0951e+002 1.0951e+002 </UnitCellParameters> |
68 | 68 | <UnitCellParameters axis="Hexagonal"> 2.6732e+001 2.6732e+001 1.6332e+001 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters> |
69 | 69 | |
70 | - <DistanceFromInputUnitCell> 2.3214e-005 </DistanceFromInputUnitCell> | |
70 | + <DistanceFromInputUnitCell> 4.8181e-003 </DistanceFromInputUnitCell> | |
71 | 71 | </UnitCellCandidate> |
72 | 72 | |
73 | - <UnitCellCandidate number="1002"> | |
73 | + <UnitCellCandidate number="1005"> | |
74 | 74 | <CrystalSystem> Rhombohedral </CrystalSystem> |
75 | 75 | |
76 | 76 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
@@ -77,10 +77,10 @@ | ||
77 | 77 | <UnitCellParameters axis="Rhombohedral"> 1.6364e+001 1.6364e+001 1.6364e+001 1.0949e+002 1.0949e+002 1.0949e+002 </UnitCellParameters> |
78 | 78 | <UnitCellParameters axis="Hexagonal"> 2.6725e+001 2.6725e+001 1.6348e+001 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters> |
79 | 79 | |
80 | - <DistanceFromInputUnitCell> 3.5838e-005 </DistanceFromInputUnitCell> | |
80 | + <DistanceFromInputUnitCell> 5.9865e-003 </DistanceFromInputUnitCell> | |
81 | 81 | </UnitCellCandidate> |
82 | 82 | |
83 | - <UnitCellCandidate number="1003"> | |
83 | + <UnitCellCandidate number="1005"> | |
84 | 84 | <CrystalSystem> Rhombohedral </CrystalSystem> |
85 | 85 | |
86 | 86 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
@@ -87,7 +87,7 @@ | ||
87 | 87 | <UnitCellParameters axis="Rhombohedral"> 1.6342e+001 1.6342e+001 1.6342e+001 1.0945e+002 1.0945e+002 1.0945e+002 </UnitCellParameters> |
88 | 88 | <UnitCellParameters axis="Hexagonal"> 2.6684e+001 2.6684e+001 1.6357e+001 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters> |
89 | 89 | |
90 | - <DistanceFromInputUnitCell> 4.5233e-005 </DistanceFromInputUnitCell> | |
90 | + <DistanceFromInputUnitCell> 6.7256e-003 </DistanceFromInputUnitCell> | |
91 | 91 | </UnitCellCandidate> |
92 | 92 | |
93 | 93 |
@@ -94,28 +94,28 @@ | ||
94 | 94 | |
95 | 95 | <!-- Candidates for Tetragonal(I) --> |
96 | 96 | |
97 | - <UnitCellCandidate number="0901"> | |
97 | + <UnitCellCandidate number="0904"> | |
98 | 98 | <CrystalSystem> Tetragonal(I) </CrystalSystem> |
99 | 99 | |
100 | 100 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
101 | 101 | <UnitCellParameters> 1.8897e+001 1.8897e+001 1.8862e+001 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters> |
102 | - <DistanceFromInputUnitCell> 3.1482e-005 </DistanceFromInputUnitCell> | |
102 | + <DistanceFromInputUnitCell> 5.6109e-003 </DistanceFromInputUnitCell> | |
103 | 103 | </UnitCellCandidate> |
104 | 104 | |
105 | - <UnitCellCandidate number="0903"> | |
105 | + <UnitCellCandidate number="0904"> | |
106 | 106 | <CrystalSystem> Tetragonal(I) </CrystalSystem> |
107 | 107 | |
108 | 108 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
109 | 109 | <UnitCellParameters> 1.8879e+001 1.8879e+001 1.8898e+001 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters> |
110 | - <DistanceFromInputUnitCell> 3.3003e-005 </DistanceFromInputUnitCell> | |
110 | + <DistanceFromInputUnitCell> 5.7448e-003 </DistanceFromInputUnitCell> | |
111 | 111 | </UnitCellCandidate> |
112 | 112 | |
113 | - <UnitCellCandidate number="0902"> | |
113 | + <UnitCellCandidate number="0904"> | |
114 | 114 | <CrystalSystem> Tetragonal(I) </CrystalSystem> |
115 | 115 | |
116 | 116 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
117 | 117 | <UnitCellParameters> 1.8880e+001 1.8880e+001 1.8896e+001 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters> |
118 | - <DistanceFromInputUnitCell> 3.5869e-005 </DistanceFromInputUnitCell> | |
118 | + <DistanceFromInputUnitCell> 5.9891e-003 </DistanceFromInputUnitCell> | |
119 | 119 | </UnitCellCandidate> |
120 | 120 | |
121 | 121 |
@@ -126,32 +126,40 @@ | ||
126 | 126 | |
127 | 127 | <!-- Candidates for Orthorhombic(F) --> |
128 | 128 | |
129 | - <UnitCellCandidate number="0702"> | |
129 | + <UnitCellCandidate number="0704"> | |
130 | 130 | <CrystalSystem> Orthorhombic(F) </CrystalSystem> |
131 | 131 | |
132 | 132 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
133 | 133 | <UnitCellParameters> 1.8862e+001 2.6698e+001 2.6751e+001 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters> |
134 | - <DistanceFromInputUnitCell> 1.6478e-005 </DistanceFromInputUnitCell> | |
134 | + <DistanceFromInputUnitCell> 4.0593e-003 </DistanceFromInputUnitCell> | |
135 | 135 | </UnitCellCandidate> |
136 | 136 | |
137 | - <UnitCellCandidate number="0701"> | |
137 | + <UnitCellCandidate number="0704"> | |
138 | 138 | <CrystalSystem> Orthorhombic(F) </CrystalSystem> |
139 | 139 | |
140 | 140 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
141 | 141 | <UnitCellParameters> 1.8898e+001 2.6661e+001 2.6736e+001 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters> |
142 | - <DistanceFromInputUnitCell> 2.2139e-005 </DistanceFromInputUnitCell> | |
142 | + <DistanceFromInputUnitCell> 4.7052e-003 </DistanceFromInputUnitCell> | |
143 | 143 | </UnitCellCandidate> |
144 | 144 | |
145 | + <UnitCellCandidate number="0704"> | |
146 | + <CrystalSystem> Orthorhombic(F) </CrystalSystem> | |
145 | 147 | |
148 | + <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> | |
149 | + <UnitCellParameters> 1.8896e+001 2.6693e+001 2.6707e+001 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters> | |
150 | + <DistanceFromInputUnitCell> 5.8942e-003 </DistanceFromInputUnitCell> | |
151 | + </UnitCellCandidate> | |
146 | 152 | |
153 | + | |
154 | + | |
147 | 155 | <!-- Candidates for Orthorhombic(I) --> |
148 | 156 | |
149 | - <UnitCellCandidate number="0601"> | |
157 | + <UnitCellCandidate number="0602"> | |
150 | 158 | <CrystalSystem> Orthorhombic(I) </CrystalSystem> |
151 | 159 | |
152 | 160 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
153 | 161 | <UnitCellParameters> 1.8862e+001 1.8896e+001 1.8898e+001 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters> |
154 | - <DistanceFromInputUnitCell> 3.1387e-005 </DistanceFromInputUnitCell> | |
162 | + <DistanceFromInputUnitCell> 5.6024e-003 </DistanceFromInputUnitCell> | |
155 | 163 | </UnitCellCandidate> |
156 | 164 | |
157 | 165 |
@@ -166,76 +174,76 @@ | ||
166 | 174 | |
167 | 175 | <!-- Candidates for Monoclinic(B) --> |
168 | 176 | |
169 | - <UnitCellCandidate number="0306"> | |
177 | + <UnitCellCandidate number="03010"> | |
170 | 178 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
171 | 179 | |
172 | 180 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
173 | 181 | <UnitCellParameters> 1.8862e+001 2.6698e+001 1.6348e+001 9.0000e+001 1.2510e+002 9.0000e+001 </UnitCellParameters> |
174 | - <DistanceFromInputUnitCell> 1.0710e-005 </DistanceFromInputUnitCell> | |
182 | + <DistanceFromInputUnitCell> 3.2726e-003 </DistanceFromInputUnitCell> | |
175 | 183 | </UnitCellCandidate> |
176 | 184 | |
177 | - <UnitCellCandidate number="0304"> | |
185 | + <UnitCellCandidate number="03010"> | |
178 | 186 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
179 | 187 | |
180 | 188 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
181 | 189 | <UnitCellParameters> 1.8897e+001 2.6693e+001 1.6332e+001 9.0000e+001 1.2515e+002 9.0000e+001 </UnitCellParameters> |
182 | - <DistanceFromInputUnitCell> 1.5792e-005 </DistanceFromInputUnitCell> | |
190 | + <DistanceFromInputUnitCell> 3.9739e-003 </DistanceFromInputUnitCell> | |
183 | 191 | </UnitCellCandidate> |
184 | 192 | |
185 | - <UnitCellCandidate number="0305"> | |
193 | + <UnitCellCandidate number="03010"> | |
186 | 194 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
187 | 195 | |
188 | 196 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
189 | 197 | <UnitCellParameters> 1.8898e+001 2.6661e+001 1.6357e+001 9.0000e+001 1.2519e+002 9.0000e+001 </UnitCellParameters> |
190 | - <DistanceFromInputUnitCell> 1.6146e-005 </DistanceFromInputUnitCell> | |
198 | + <DistanceFromInputUnitCell> 4.0182e-003 </DistanceFromInputUnitCell> | |
191 | 199 | </UnitCellCandidate> |
192 | 200 | |
193 | - <UnitCellCandidate number="0301"> | |
201 | + <UnitCellCandidate number="03010"> | |
194 | 202 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
195 | 203 | |
196 | 204 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
197 | 205 | <UnitCellParameters> 2.6698e+001 1.8862e+001 1.8896e+001 9.0000e+001 1.3494e+002 9.0000e+001 </UnitCellParameters> |
198 | - <DistanceFromInputUnitCell> 1.6296e-005 </DistanceFromInputUnitCell> | |
206 | + <DistanceFromInputUnitCell> 4.0368e-003 </DistanceFromInputUnitCell> | |
199 | 207 | </UnitCellCandidate> |
200 | 208 | |
201 | - <UnitCellCandidate number="0309"> | |
209 | + <UnitCellCandidate number="03010"> | |
202 | 210 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
203 | 211 | |
204 | 212 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
205 | 213 | <UnitCellParameters> 1.8862e+001 2.6751e+001 1.6332e+001 9.0000e+001 1.2518e+002 9.0000e+001 </UnitCellParameters> |
206 | - <DistanceFromInputUnitCell> 1.6679e-005 </DistanceFromInputUnitCell> | |
214 | + <DistanceFromInputUnitCell> 4.0839e-003 </DistanceFromInputUnitCell> | |
207 | 215 | </UnitCellCandidate> |
208 | 216 | |
209 | - <UnitCellCandidate number="0308"> | |
217 | + <UnitCellCandidate number="03010"> | |
210 | 218 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
211 | 219 | |
212 | 220 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
213 | 221 | <UnitCellParameters> 1.8898e+001 2.6736e+001 1.6332e+001 9.0000e+001 1.2529e+002 9.0000e+001 </UnitCellParameters> |
214 | - <DistanceFromInputUnitCell> 1.7490e-005 </DistanceFromInputUnitCell> | |
222 | + <DistanceFromInputUnitCell> 4.1821e-003 </DistanceFromInputUnitCell> | |
215 | 223 | </UnitCellCandidate> |
216 | 224 | |
217 | - <UnitCellCandidate number="0303"> | |
225 | + <UnitCellCandidate number="03010"> | |
218 | 226 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
219 | 227 | |
220 | 228 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
221 | 229 | <UnitCellParameters> 2.6661e+001 1.8898e+001 1.8862e+001 9.0000e+001 1.3487e+002 9.0000e+001 </UnitCellParameters> |
222 | - <DistanceFromInputUnitCell> 1.9649e-005 </DistanceFromInputUnitCell> | |
230 | + <DistanceFromInputUnitCell> 4.4327e-003 </DistanceFromInputUnitCell> | |
223 | 231 | </UnitCellCandidate> |
224 | 232 | |
225 | - <UnitCellCandidate number="0302"> | |
233 | + <UnitCellCandidate number="03010"> | |
226 | 234 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
227 | 235 | |
228 | 236 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
229 | 237 | <UnitCellParameters> 2.6693e+001 1.8896e+001 1.8862e+001 9.0000e+001 1.3493e+002 9.0000e+001 </UnitCellParameters> |
230 | - <DistanceFromInputUnitCell> 3.1121e-005 </DistanceFromInputUnitCell> | |
238 | + <DistanceFromInputUnitCell> 5.5786e-003 </DistanceFromInputUnitCell> | |
231 | 239 | </UnitCellCandidate> |
232 | 240 | |
233 | - <UnitCellCandidate number="0307"> | |
241 | + <UnitCellCandidate number="03010"> | |
234 | 242 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
235 | 243 | |
236 | 244 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
237 | 245 | <UnitCellParameters> 1.8896e+001 2.6707e+001 1.6348e+001 9.0000e+001 1.2527e+002 9.0000e+001 </UnitCellParameters> |
238 | - <DistanceFromInputUnitCell> 3.6356e-005 </DistanceFromInputUnitCell> | |
246 | + <DistanceFromInputUnitCell> 6.0296e-003 </DistanceFromInputUnitCell> | |
239 | 247 | </UnitCellCandidate> |
240 | 248 | |
241 | 249 |
@@ -6,20 +6,20 @@ | ||
6 | 6 | Trace((S-T)^2) := \sum_{1 <= i,j <= 3} (sij-tij)^2 |
7 | 7 | using the Delone-reduced metric tensors S := (sij) and T := (tij) of their reciprocal lattices.) |
8 | 8 | |
9 | - BravaisLattice NumberOfSolusions DistanceFromInputUnitCell : unit-cell parameters. | |
9 | + CentringType NumberOfSolusions DistanceFromInputUnitCell : unit-cell parameters. | |
10 | 10 | Cubic(F) 0 |
11 | 11 | Cubic(I) 0 |
12 | 12 | Cubic(P) 0 |
13 | - Hexagonal 1 8.8664e-005 : 2.3085e+001 2.3085e+001 1.0653e+001 9.0000e+001 9.0000e+001 1.2000e+002 | |
13 | + Hexagonal 1 9.8254e-002 : 2.3085e+001 2.3085e+001 1.0653e+001 9.0000e+001 9.0000e+001 1.2000e+002 | |
14 | 14 | Rhombohedral 0 |
15 | 15 | Tetragonal(I) 0 |
16 | 16 | Tetragonal(P) 0 |
17 | 17 | Orthorhombic(F) 0 |
18 | 18 | Orthorhombic(I) 0 |
19 | - Orthorhombic(C) 3 8.2498e-005 : 2.3156e+001 3.9623e+001 1.0653e+001 9.0000e+001 9.0000e+001 9.0000e+001 | |
19 | + Orthorhombic(C) 3 9.0828e-003 : 2.3156e+001 3.9623e+001 1.0653e+001 9.0000e+001 9.0000e+001 9.0000e+001 | |
20 | 20 | Orthorhombic(P) 0 |
21 | - Monoclinic(B) 6 4.0071e-005 : 3.9628e+001 2.3156e+001 1.0654e+001 9.0000e+001 9.0872e+001 9.0000e+001 | |
22 | - Monoclinic(P) 1 8.0757e-005 : 2.2892e+001 1.0653e+001 2.3002e+001 9.0000e+001 1.1939e+002 9.0000e+001 | |
21 | + Monoclinic(B) 6 6.3302e-003 : 3.9628e+001 2.3156e+001 1.0654e+001 9.0000e+001 9.0872e+001 9.0000e+001 | |
22 | + Monoclinic(P) 1 9.8254e-002 : 2.2892e+001 1.0653e+001 2.3002e+001 9.0000e+001 1.1939e+002 9.0000e+001 | |
23 | 23 | |
24 | 24 | --> |
25 | 25 |
@@ -38,12 +38,12 @@ | ||
38 | 38 | |
39 | 39 | <!-- Candidates for Hexagonal --> |
40 | 40 | |
41 | - <UnitCellCandidate number="1101"> | |
41 | + <UnitCellCandidate number="1102"> | |
42 | 42 | <CrystalSystem> Hexagonal </CrystalSystem> |
43 | 43 | |
44 | 44 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
45 | 45 | <UnitCellParameters> 2.3085e+001 2.3085e+001 1.0653e+001 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters> |
46 | - <DistanceFromInputUnitCell> 8.8664e-005 </DistanceFromInputUnitCell> | |
46 | + <DistanceFromInputUnitCell> 9.8254e-002 </DistanceFromInputUnitCell> | |
47 | 47 | </UnitCellCandidate> |
48 | 48 | |
49 | 49 |
@@ -70,28 +70,28 @@ | ||
70 | 70 | |
71 | 71 | <!-- Candidates for Orthorhombic(C) --> |
72 | 72 | |
73 | - <UnitCellCandidate number="0501"> | |
73 | + <UnitCellCandidate number="0504"> | |
74 | 74 | <CrystalSystem> Orthorhombic(C) </CrystalSystem> |
75 | 75 | |
76 | 76 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
77 | 77 | <UnitCellParameters> 2.3156e+001 3.9623e+001 1.0653e+001 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters> |
78 | - <DistanceFromInputUnitCell> 8.2498e-005 </DistanceFromInputUnitCell> | |
78 | + <DistanceFromInputUnitCell> 9.0828e-003 </DistanceFromInputUnitCell> | |
79 | 79 | </UnitCellCandidate> |
80 | 80 | |
81 | - <UnitCellCandidate number="0503"> | |
81 | + <UnitCellCandidate number="0504"> | |
82 | 82 | <CrystalSystem> Orthorhombic(C) </CrystalSystem> |
83 | 83 | |
84 | 84 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
85 | 85 | <UnitCellParameters> 2.2892e+001 4.0081e+001 1.0653e+001 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters> |
86 | - <DistanceFromInputUnitCell> 8.5964e-005 </DistanceFromInputUnitCell> | |
86 | + <DistanceFromInputUnitCell> 9.2717e-003 </DistanceFromInputUnitCell> | |
87 | 87 | </UnitCellCandidate> |
88 | 88 | |
89 | - <UnitCellCandidate number="0502"> | |
89 | + <UnitCellCandidate number="0504"> | |
90 | 90 | <CrystalSystem> Orthorhombic(C) </CrystalSystem> |
91 | 91 | |
92 | 92 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
93 | 93 | <UnitCellParameters> 2.3000e+001 3.9890e+001 1.0653e+001 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters> |
94 | - <DistanceFromInputUnitCell> 9.5042e-005 </DistanceFromInputUnitCell> | |
94 | + <DistanceFromInputUnitCell> 9.7489e-003 </DistanceFromInputUnitCell> | |
95 | 95 | </UnitCellCandidate> |
96 | 96 | |
97 | 97 |
@@ -102,52 +102,52 @@ | ||
102 | 102 | |
103 | 103 | <!-- Candidates for Monoclinic(B) --> |
104 | 104 | |
105 | - <UnitCellCandidate number="0301"> | |
105 | + <UnitCellCandidate number="0307"> | |
106 | 106 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
107 | 107 | |
108 | 108 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
109 | 109 | <UnitCellParameters> 3.9628e+001 2.3156e+001 1.0654e+001 9.0000e+001 9.0872e+001 9.0000e+001 </UnitCellParameters> |
110 | - <DistanceFromInputUnitCell> 4.0071e-005 </DistanceFromInputUnitCell> | |
110 | + <DistanceFromInputUnitCell> 6.3302e-003 </DistanceFromInputUnitCell> | |
111 | 111 | </UnitCellCandidate> |
112 | 112 | |
113 | - <UnitCellCandidate number="0305"> | |
113 | + <UnitCellCandidate number="0307"> | |
114 | 114 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
115 | 115 | |
116 | 116 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
117 | 117 | <UnitCellParameters> 2.2894e+001 4.0081e+001 1.0654e+001 9.0000e+001 9.0883e+001 9.0000e+001 </UnitCellParameters> |
118 | - <DistanceFromInputUnitCell> 4.0834e-005 </DistanceFromInputUnitCell> | |
118 | + <DistanceFromInputUnitCell> 6.3901e-003 </DistanceFromInputUnitCell> | |
119 | 119 | </UnitCellCandidate> |
120 | 120 | |
121 | - <UnitCellCandidate number="0303"> | |
121 | + <UnitCellCandidate number="0307"> | |
122 | 122 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
123 | 123 | |
124 | 124 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
125 | 125 | <UnitCellParameters> 2.3001e+001 3.9890e+001 1.0653e+001 9.0000e+001 9.0632e+001 9.0000e+001 </UnitCellParameters> |
126 | - <DistanceFromInputUnitCell> 9.9318e-005 </DistanceFromInputUnitCell> | |
126 | + <DistanceFromInputUnitCell> 9.9659e-003 </DistanceFromInputUnitCell> | |
127 | 127 | </UnitCellCandidate> |
128 | 128 | |
129 | - <UnitCellCandidate number="0302"> | |
129 | + <UnitCellCandidate number="0307"> | |
130 | 130 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
131 | 131 | |
132 | 132 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
133 | 133 | <UnitCellParameters> 2.5327e+001 3.9623e+001 1.0327e+001 9.0000e+001 1.1390e+002 9.0000e+001 </UnitCellParameters> |
134 | - <DistanceFromInputUnitCell> 1.6997e-003 </DistanceFromInputUnitCell> | |
134 | + <DistanceFromInputUnitCell> 4.1228e-002 </DistanceFromInputUnitCell> | |
135 | 135 | </UnitCellCandidate> |
136 | 136 | |
137 | - <UnitCellCandidate number="0304"> | |
137 | + <UnitCellCandidate number="0307"> | |
138 | 138 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
139 | 139 | |
140 | 140 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
141 | 141 | <UnitCellParameters> 2.5142e+001 3.9890e+001 1.0322e+001 9.0000e+001 1.1382e+002 9.0000e+001 </UnitCellParameters> |
142 | - <DistanceFromInputUnitCell> 2.2583e-003 </DistanceFromInputUnitCell> | |
142 | + <DistanceFromInputUnitCell> 4.7522e-002 </DistanceFromInputUnitCell> | |
143 | 143 | </UnitCellCandidate> |
144 | 144 | |
145 | - <UnitCellCandidate number="0306"> | |
145 | + <UnitCellCandidate number="0307"> | |
146 | 146 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
147 | 147 | |
148 | 148 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
149 | 149 | <UnitCellParameters> 2.4985e+001 4.0081e+001 1.0306e+001 9.0000e+001 1.1362e+002 9.0000e+001 </UnitCellParameters> |
150 | - <DistanceFromInputUnitCell> 2.3004e-003 </DistanceFromInputUnitCell> | |
150 | + <DistanceFromInputUnitCell> 4.7963e-002 </DistanceFromInputUnitCell> | |
151 | 151 | </UnitCellCandidate> |
152 | 152 | |
153 | 153 |
@@ -154,12 +154,12 @@ | ||
154 | 154 | |
155 | 155 | <!-- Candidates for Monoclinic(P) --> |
156 | 156 | |
157 | - <UnitCellCandidate number="0201"> | |
157 | + <UnitCellCandidate number="0202"> | |
158 | 158 | <CrystalSystem> Monoclinic(P) </CrystalSystem> |
159 | 159 | |
160 | 160 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
161 | 161 | <UnitCellParameters> 2.2892e+001 1.0653e+001 2.3002e+001 9.0000e+001 1.1939e+002 9.0000e+001 </UnitCellParameters> |
162 | - <DistanceFromInputUnitCell> 8.0757e-005 </DistanceFromInputUnitCell> | |
162 | + <DistanceFromInputUnitCell> 9.8254e-002 </DistanceFromInputUnitCell> | |
163 | 163 | </UnitCellCandidate> |
164 | 164 | |
165 | 165 |
@@ -0,0 +1,127 @@ | ||
1 | +<?xml version="1.0" encoding="UTF-8"?> | |
2 | +<ZCodeParameters> | |
3 | + <BLDConographOutput> | |
4 | + <!-- Bravais lattice with minimal distance. | |
5 | + (The distance between two unit cells is computed by | |
6 | + 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.) | |
8 | + | |
9 | + CentringType NumberOfSolusions DistanceFromInputUnitCell : unit-cell parameters. | |
10 | + Cubic(F) 0 | |
11 | + Cubic(I) 0 | |
12 | + Cubic(P) 0 | |
13 | + Hexagonal 0 | |
14 | + Rhombohedral 0 | |
15 | + Tetragonal(I) 0 | |
16 | + Tetragonal(P) 0 | |
17 | + Orthorhombic(F) 1 3.8200e-02 : 1.1792e+01 1.3878e+01 4.1139e+01 9.0000e+01 9.0000e+01 9.0000e+01 | |
18 | + Orthorhombic(I) 0 | |
19 | + Orthorhombic(C) 0 | |
20 | + Orthorhombic(P) 0 | |
21 | + Monoclinic(C) 4 5.0505e-03 : 1.4031e+01 1.1792e+01 2.0946e+01 9.0000e+01 1.0088e+02 9.0000e+01 | |
22 | + Monoclinic(P) 1 1.3429e-01 : 9.0621e+00 2.0570e+01 9.0736e+00 9.0000e+01 9.8889e+01 9.0000e+01 | |
23 | + | |
24 | + --> | |
25 | + | |
26 | + | |
27 | + <!-- Candidates for Cubic(F) --> | |
28 | + | |
29 | + | |
30 | + | |
31 | + <!-- Candidates for Cubic(I) --> | |
32 | + | |
33 | + | |
34 | + | |
35 | + <!-- Candidates for Cubic(P) --> | |
36 | + | |
37 | + | |
38 | + | |
39 | + <!-- Candidates for Hexagonal --> | |
40 | + | |
41 | + | |
42 | + | |
43 | + <!-- Candidates for Rhombohedral --> | |
44 | + | |
45 | + | |
46 | + | |
47 | + <!-- Candidates for Tetragonal(I) --> | |
48 | + | |
49 | + | |
50 | + | |
51 | + <!-- Candidates for Tetragonal(P) --> | |
52 | + | |
53 | + | |
54 | + | |
55 | + <!-- Candidates for Orthorhombic(F) --> | |
56 | + | |
57 | + <UnitCellCandidate number="0702"> | |
58 | + <CrystalSystem> Orthorhombic(F) </CrystalSystem> | |
59 | + | |
60 | + <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> | |
61 | + <UnitCellParameters> 1.1792e+01 1.3878e+01 4.1139e+01 9.0000e+01 9.0000e+01 9.0000e+01 </UnitCellParameters> | |
62 | + <DistanceFromInputUnitCell> 3.8200e-02 </DistanceFromInputUnitCell> | |
63 | + </UnitCellCandidate> | |
64 | + | |
65 | + | |
66 | + | |
67 | + <!-- Candidates for Orthorhombic(I) --> | |
68 | + | |
69 | + | |
70 | + | |
71 | + <!-- Candidates for Orthorhombic(C) --> | |
72 | + | |
73 | + | |
74 | + | |
75 | + <!-- Candidates for Orthorhombic(P) --> | |
76 | + | |
77 | + | |
78 | + | |
79 | + <!-- Candidates for Monoclinic(C) --> | |
80 | + | |
81 | + <UnitCellCandidate number="0305"> | |
82 | + <CrystalSystem> Monoclinic(C) </CrystalSystem> | |
83 | + | |
84 | + <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> | |
85 | + <UnitCellParameters> 1.4031e+01 1.1792e+01 2.0946e+01 9.0000e+01 1.0088e+02 9.0000e+01 </UnitCellParameters> | |
86 | + <DistanceFromInputUnitCell> 5.0505e-03 </DistanceFromInputUnitCell> | |
87 | + </UnitCellCandidate> | |
88 | + | |
89 | + <UnitCellCandidate number="0305"> | |
90 | + <CrystalSystem> Monoclinic(C) </CrystalSystem> | |
91 | + | |
92 | + <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> | |
93 | + <UnitCellParameters> 9.1460e+00 4.1139e+01 9.1046e+00 9.0000e+01 1.0046e+02 9.0000e+01 </UnitCellParameters> | |
94 | + <DistanceFromInputUnitCell> 3.6970e-02 </DistanceFromInputUnitCell> | |
95 | + </UnitCellCandidate> | |
96 | + | |
97 | + <UnitCellCandidate number="0305"> | |
98 | + <CrystalSystem> Monoclinic(C) </CrystalSystem> | |
99 | + | |
100 | + <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> | |
101 | + <UnitCellParameters> 9.1305e+00 4.1139e+01 9.1169e+00 9.0000e+01 1.0049e+02 9.0000e+01 </UnitCellParameters> | |
102 | + <DistanceFromInputUnitCell> 3.7350e-02 </DistanceFromInputUnitCell> | |
103 | + </UnitCellCandidate> | |
104 | + | |
105 | + <UnitCellCandidate number="0305"> | |
106 | + <CrystalSystem> Monoclinic(C) </CrystalSystem> | |
107 | + | |
108 | + <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> | |
109 | + <UnitCellParameters> 1.1792e+01 4.1139e+01 9.0975e+00 9.0000e+01 1.3029e+02 9.0000e+01 </UnitCellParameters> | |
110 | + <DistanceFromInputUnitCell> 3.8199e-02 </DistanceFromInputUnitCell> | |
111 | + </UnitCellCandidate> | |
112 | + | |
113 | + | |
114 | + | |
115 | + <!-- Candidates for Monoclinic(P) --> | |
116 | + | |
117 | + <UnitCellCandidate number="0202"> | |
118 | + <CrystalSystem> Monoclinic(P) </CrystalSystem> | |
119 | + | |
120 | + <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> | |
121 | + <UnitCellParameters> 9.0621e+00 2.0570e+01 9.0736e+00 9.0000e+01 9.8889e+01 9.0000e+01 </UnitCellParameters> | |
122 | + <DistanceFromInputUnitCell> 1.3429e-01 </DistanceFromInputUnitCell> | |
123 | + </UnitCellCandidate> | |
124 | + | |
125 | + | |
126 | + </BLDConographOutput> | |
127 | +</ZCodeParameters> |
@@ -0,0 +1,9 @@ | ||
1 | +<ZCodeParameters> | |
2 | + <BLDConographInputFile> | |
3 | + <!-- Control parameters for calculation.--> | |
4 | + <ControlParamFile> Acrinol-B-D8CuKa1.inp.xml </ControlParamFile> | |
5 | + | |
6 | + <!-- Output file --> | |
7 | + <OutputFile> output/Acrinol-B-D8CuKa1.out.xml </OutputFile> | |
8 | + </BLDConographInputFile> | |
9 | +</ZCodeParameters> |
@@ -0,0 +1,54 @@ | ||
1 | +<?xml version="1.0" encoding="UTF-8" ?> | |
2 | +<ZCodeParameters> | |
3 | + <BLDConographParameters> | |
4 | + <LatticeParameter> | |
5 | + <!-- Parameters are not necessary to be Niggli-reduced. --> | |
6 | + <a> 9.1568e+000 </a> | |
7 | + <b> 9.1712e+000 </b> | |
8 | + <c> 2.0946e+001 </c> | |
9 | + <alpha> 8.1634e+001 </alpha> | |
10 | + <beta> 8.1751e+001 </beta> | |
11 | + <gamma> 8.0086e+001 </gamma> | |
12 | + </LatticeParameter> | |
13 | + | |
14 | + <Resolution> | |
15 | + <!-- This parameter is used to judge if a lattice and another lattice with higher symmetry | |
16 | + are equivalent or not. | |
17 | + For Delone reduced metric tensors (sij) and (tij) of two reciprocal lattices, | |
18 | + two lattices are judged to be equivalent if the following relative differences are smaller than this parameter, | |
19 | + 1. | sii - tii | / max{sii, tii}. | |
20 | + 2. | (sii + sjj - sij * 2) - (tii + tjj - tij * 2) | / max{sii + sjj - sij * 2, tii + tjj - tij * 2}. | |
21 | + --> | |
22 | + 0.1 | |
23 | + </Resolution> | |
24 | + | |
25 | + <DoesPrudentSymmetrySearch> | |
26 | + <!-- 0:quick search, 1:prudent search) --> | |
27 | + 0 | |
28 | + </DoesPrudentSymmetrySearch> | |
29 | + | |
30 | + <!-- Bravais types to execute Bravais lattice determination (0:No, 1:Yes) --> | |
31 | + <OutputTriclinic> 1 </OutputTriclinic> | |
32 | + <OutputMonoclinicP> 1 </OutputMonoclinicP> | |
33 | + <OutputMonoclinicB> 1 </OutputMonoclinicB> | |
34 | + <OutputOrthorhombicP> 1 </OutputOrthorhombicP> | |
35 | + <OutputOrthorhombicB> 1 </OutputOrthorhombicB> | |
36 | + <OutputOrthorhombicI> 1 </OutputOrthorhombicI> | |
37 | + <OutputOrthorhombicF> 1 </OutputOrthorhombicF> | |
38 | + <OutputTetragonalP> 1 </OutputTetragonalP> | |
39 | + <OutputTetragonalI> 1 </OutputTetragonalI> | |
40 | + <OutputRhombohedral> 1 </OutputRhombohedral> | |
41 | + <OutputHexagonal> 1 </OutputHexagonal> | |
42 | + <OutputCubicP> 1 </OutputCubicP> | |
43 | + <OutputCubicI> 1 </OutputCubicI> | |
44 | + <OutputCubicF> 1 </OutputCubicF> | |
45 | + | |
46 | + <AxisForRhombohedralSymmetry> <!-- "Rhombohedral" or "Hexagonal" --> | |
47 | + Hexagonal | |
48 | + </AxisForRhombohedralSymmetry> | |
49 | + <AxisForBaseCenteredSymmetry> <!-- "A", "B", or "C" --> | |
50 | + B | |
51 | + </AxisForBaseCenteredSymmetry> | |
52 | + </BLDConographParameters> | |
53 | +</ZCodeParameters> | |
54 | + | |
\ No newline at end of file |
@@ -6,19 +6,19 @@ | ||
6 | 6 | Trace((S-T)^2) := \sum_{1 <= i,j <= 3} (sij-tij)^2 |
7 | 7 | using the Delone-reduced metric tensors S := (sij) and T := (tij) of their reciprocal lattices.) |
8 | 8 | |
9 | - BravaisLattice NumberOfSolusions DistanceFromInputUnitCell : unit-cell parameters. | |
10 | - Cubic(F) 1 2.7908e-004 : 5.2724e+000 5.2724e+000 5.2724e+000 9.0000e+001 9.0000e+001 9.0000e+001 | |
9 | + CentringType NumberOfSolusions DistanceFromInputUnitCell : unit-cell parameters. | |
10 | + Cubic(F) 1 1.6706e-002 : 5.2724e+000 5.2724e+000 5.2724e+000 9.0000e+001 9.0000e+001 9.0000e+001 | |
11 | 11 | Cubic(I) 0 |
12 | 12 | Cubic(P) 0 |
13 | 13 | Hexagonal 0 |
14 | - Rhombohedral 4 2.4581e-004 : 3.7290e+000 3.7290e+000 9.1262e+000 9.0000e+001 9.0000e+001 1.2000e+002 | |
15 | - Tetragonal(I) 2 1.5574e-004 : 3.7300e+000 3.7300e+000 5.2672e+000 9.0000e+001 9.0000e+001 9.0000e+001 | |
14 | + Rhombohedral 4 1.5678e-002 : 3.7290e+000 3.7290e+000 9.1262e+000 9.0000e+001 9.0000e+001 1.2000e+002 | |
15 | + Tetragonal(I) 3 1.2480e-002 : 3.7300e+000 3.7300e+000 5.2672e+000 9.0000e+001 9.0000e+001 9.0000e+001 | |
16 | 16 | Tetragonal(P) 0 |
17 | - Orthorhombic(F) 1 1.5518e-004 : 5.2672e+000 5.2737e+000 5.2764e+000 9.0000e+001 9.0000e+001 9.0000e+001 | |
18 | - Orthorhombic(I) 2 1.5746e-004 : 3.7291e+000 3.7310e+000 5.2672e+000 9.0000e+001 9.0000e+001 9.0000e+001 | |
17 | + Orthorhombic(F) 1 1.2457e-002 : 5.2672e+000 5.2737e+000 5.2764e+000 9.0000e+001 9.0000e+001 9.0000e+001 | |
18 | + Orthorhombic(I) 3 1.2548e-002 : 3.7291e+000 3.7310e+000 5.2672e+000 9.0000e+001 9.0000e+001 9.0000e+001 | |
19 | 19 | Orthorhombic(C) 0 |
20 | 20 | Orthorhombic(P) 0 |
21 | - Monoclinic(B) 9 6.3855e-005 : 6.4506e+000 3.7310e+000 3.7291e+000 9.0000e+001 1.2526e+002 9.0000e+001 | |
21 | + Monoclinic(B) 9 7.9909e-003 : 6.4506e+000 3.7310e+000 3.7291e+000 9.0000e+001 1.2526e+002 9.0000e+001 | |
22 | 22 | Monoclinic(P) 0 |
23 | 23 | |
24 | 24 | --> |
@@ -26,12 +26,12 @@ | ||
26 | 26 | |
27 | 27 | <!-- Candidates for Cubic(F) --> |
28 | 28 | |
29 | - <UnitCellCandidate number="1401"> | |
29 | + <UnitCellCandidate number="1402"> | |
30 | 30 | <CrystalSystem> Cubic(F) </CrystalSystem> |
31 | 31 | |
32 | 32 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
33 | 33 | <UnitCellParameters> 5.2724e+000 5.2724e+000 5.2724e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters> |
34 | - <DistanceFromInputUnitCell> 2.7908e-004 </DistanceFromInputUnitCell> | |
34 | + <DistanceFromInputUnitCell> 1.6706e-002 </DistanceFromInputUnitCell> | |
35 | 35 | </UnitCellCandidate> |
36 | 36 | |
37 | 37 |
@@ -50,7 +50,7 @@ | ||
50 | 50 | |
51 | 51 | <!-- Candidates for Rhombohedral --> |
52 | 52 | |
53 | - <UnitCellCandidate number="1002"> | |
53 | + <UnitCellCandidate number="1005"> | |
54 | 54 | <CrystalSystem> Rhombohedral </CrystalSystem> |
55 | 55 | |
56 | 56 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
@@ -57,10 +57,10 @@ | ||
57 | 57 | <UnitCellParameters axis="Rhombohedral"> 3.7268e+000 3.7268e+000 3.7268e+000 6.0038e+001 6.0038e+001 6.0038e+001 </UnitCellParameters> |
58 | 58 | <UnitCellParameters axis="Hexagonal"> 3.7290e+000 3.7290e+000 9.1262e+000 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters> |
59 | 59 | |
60 | - <DistanceFromInputUnitCell> 2.4581e-004 </DistanceFromInputUnitCell> | |
60 | + <DistanceFromInputUnitCell> 1.5678e-002 </DistanceFromInputUnitCell> | |
61 | 61 | </UnitCellCandidate> |
62 | 62 | |
63 | - <UnitCellCandidate number="1004"> | |
63 | + <UnitCellCandidate number="1005"> | |
64 | 64 | <CrystalSystem> Rhombohedral </CrystalSystem> |
65 | 65 | |
66 | 66 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
@@ -67,10 +67,10 @@ | ||
67 | 67 | <UnitCellParameters axis="Rhombohedral"> 3.7290e+000 3.7290e+000 3.7290e+000 5.9984e+001 5.9984e+001 5.9984e+001 </UnitCellParameters> |
68 | 68 | <UnitCellParameters axis="Hexagonal"> 3.7281e+000 3.7281e+000 9.1353e+000 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters> |
69 | 69 | |
70 | - <DistanceFromInputUnitCell> 2.4670e-004 </DistanceFromInputUnitCell> | |
70 | + <DistanceFromInputUnitCell> 1.5707e-002 </DistanceFromInputUnitCell> | |
71 | 71 | </UnitCellCandidate> |
72 | 72 | |
73 | - <UnitCellCandidate number="1001"> | |
73 | + <UnitCellCandidate number="1005"> | |
74 | 74 | <CrystalSystem> Rhombohedral </CrystalSystem> |
75 | 75 | |
76 | 76 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
@@ -77,10 +77,10 @@ | ||
77 | 77 | <UnitCellParameters axis="Rhombohedral"> 3.7293e+000 3.7293e+000 3.7293e+000 6.0000e+001 6.0000e+001 6.0000e+001 </UnitCellParameters> |
78 | 78 | <UnitCellParameters axis="Hexagonal"> 3.7293e+000 3.7293e+000 9.1349e+000 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters> |
79 | 79 | |
80 | - <DistanceFromInputUnitCell> 2.5048e-004 </DistanceFromInputUnitCell> | |
80 | + <DistanceFromInputUnitCell> 1.5827e-002 </DistanceFromInputUnitCell> | |
81 | 81 | </UnitCellCandidate> |
82 | 82 | |
83 | - <UnitCellCandidate number="1003"> | |
83 | + <UnitCellCandidate number="1005"> | |
84 | 84 | <CrystalSystem> Rhombohedral </CrystalSystem> |
85 | 85 | |
86 | 86 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
@@ -87,7 +87,7 @@ | ||
87 | 87 | <UnitCellParameters axis="Rhombohedral"> 3.7283e+000 3.7283e+000 3.7283e+000 6.0002e+001 6.0002e+001 6.0002e+001 </UnitCellParameters> |
88 | 88 | <UnitCellParameters axis="Hexagonal"> 3.7284e+000 3.7284e+000 9.1322e+000 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters> |
89 | 89 | |
90 | - <DistanceFromInputUnitCell> 2.7523e-004 </DistanceFromInputUnitCell> | |
90 | + <DistanceFromInputUnitCell> 1.6590e-002 </DistanceFromInputUnitCell> | |
91 | 91 | </UnitCellCandidate> |
92 | 92 | |
93 | 93 |
@@ -94,24 +94,32 @@ | ||
94 | 94 | |
95 | 95 | <!-- Candidates for Tetragonal(I) --> |
96 | 96 | |
97 | - <UnitCellCandidate number="0901"> | |
97 | + <UnitCellCandidate number="0904"> | |
98 | 98 | <CrystalSystem> Tetragonal(I) </CrystalSystem> |
99 | 99 | |
100 | 100 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
101 | 101 | <UnitCellParameters> 3.7300e+000 3.7300e+000 5.2672e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters> |
102 | - <DistanceFromInputUnitCell> 1.5574e-004 </DistanceFromInputUnitCell> | |
102 | + <DistanceFromInputUnitCell> 1.2480e-002 </DistanceFromInputUnitCell> | |
103 | 103 | </UnitCellCandidate> |
104 | 104 | |
105 | - <UnitCellCandidate number="0902"> | |
105 | + <UnitCellCandidate number="0904"> | |
106 | 106 | <CrystalSystem> Tetragonal(I) </CrystalSystem> |
107 | 107 | |
108 | 108 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
109 | 109 | <UnitCellParameters> 3.7268e+000 3.7268e+000 5.2764e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters> |
110 | - <DistanceFromInputUnitCell> 2.3895e-004 </DistanceFromInputUnitCell> | |
110 | + <DistanceFromInputUnitCell> 1.5458e-002 </DistanceFromInputUnitCell> | |
111 | 111 | </UnitCellCandidate> |
112 | 112 | |
113 | + <UnitCellCandidate number="0904"> | |
114 | + <CrystalSystem> Tetragonal(I) </CrystalSystem> | |
113 | 115 | |
116 | + <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> | |
117 | + <UnitCellParameters> 3.7277e+000 3.7277e+000 5.2737e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters> | |
118 | + <DistanceFromInputUnitCell> 1.6358e-002 </DistanceFromInputUnitCell> | |
119 | + </UnitCellCandidate> | |
114 | 120 | |
121 | + | |
122 | + | |
115 | 123 | <!-- Candidates for Tetragonal(P) --> |
116 | 124 | |
117 | 125 |
@@ -118,12 +126,12 @@ | ||
118 | 126 | |
119 | 127 | <!-- Candidates for Orthorhombic(F) --> |
120 | 128 | |
121 | - <UnitCellCandidate number="0701"> | |
129 | + <UnitCellCandidate number="0702"> | |
122 | 130 | <CrystalSystem> Orthorhombic(F) </CrystalSystem> |
123 | 131 | |
124 | 132 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
125 | 133 | <UnitCellParameters> 5.2672e+000 5.2737e+000 5.2764e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters> |
126 | - <DistanceFromInputUnitCell> 1.5518e-004 </DistanceFromInputUnitCell> | |
134 | + <DistanceFromInputUnitCell> 1.2457e-002 </DistanceFromInputUnitCell> | |
127 | 135 | </UnitCellCandidate> |
128 | 136 | |
129 | 137 |
@@ -130,24 +138,32 @@ | ||
130 | 138 | |
131 | 139 | <!-- Candidates for Orthorhombic(I) --> |
132 | 140 | |
133 | - <UnitCellCandidate number="0601"> | |
141 | + <UnitCellCandidate number="0604"> | |
134 | 142 | <CrystalSystem> Orthorhombic(I) </CrystalSystem> |
135 | 143 | |
136 | 144 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
137 | 145 | <UnitCellParameters> 3.7291e+000 3.7310e+000 5.2672e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters> |
138 | - <DistanceFromInputUnitCell> 1.5746e-004 </DistanceFromInputUnitCell> | |
146 | + <DistanceFromInputUnitCell> 1.2548e-002 </DistanceFromInputUnitCell> | |
139 | 147 | </UnitCellCandidate> |
140 | 148 | |
141 | - <UnitCellCandidate number="0602"> | |
149 | + <UnitCellCandidate number="0604"> | |
142 | 150 | <CrystalSystem> Orthorhombic(I) </CrystalSystem> |
143 | 151 | |
144 | 152 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
145 | 153 | <UnitCellParameters> 3.7250e+000 3.7286e+000 5.2764e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters> |
146 | - <DistanceFromInputUnitCell> 2.0759e-004 </DistanceFromInputUnitCell> | |
154 | + <DistanceFromInputUnitCell> 1.4408e-002 </DistanceFromInputUnitCell> | |
147 | 155 | </UnitCellCandidate> |
148 | 156 | |
157 | + <UnitCellCandidate number="0604"> | |
158 | + <CrystalSystem> Orthorhombic(I) </CrystalSystem> | |
149 | 159 | |
160 | + <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> | |
161 | + <UnitCellParameters> 3.7269e+000 3.7286e+000 5.2737e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters> | |
162 | + <DistanceFromInputUnitCell> 1.6450e-002 </DistanceFromInputUnitCell> | |
163 | + </UnitCellCandidate> | |
150 | 164 | |
165 | + | |
166 | + | |
151 | 167 | <!-- Candidates for Orthorhombic(C) --> |
152 | 168 | |
153 | 169 |
@@ -158,76 +174,76 @@ | ||
158 | 174 | |
159 | 175 | <!-- Candidates for Monoclinic(B) --> |
160 | 176 | |
161 | - <UnitCellCandidate number="0305"> | |
177 | + <UnitCellCandidate number="03010"> | |
162 | 178 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
163 | 179 | |
164 | 180 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
165 | 181 | <UnitCellParameters> 6.4506e+000 3.7310e+000 3.7291e+000 9.0000e+001 1.2526e+002 9.0000e+001 </UnitCellParameters> |
166 | - <DistanceFromInputUnitCell> 6.3855e-005 </DistanceFromInputUnitCell> | |
182 | + <DistanceFromInputUnitCell> 7.9909e-003 </DistanceFromInputUnitCell> | |
167 | 183 | </UnitCellCandidate> |
168 | 184 | |
169 | - <UnitCellCandidate number="0309"> | |
185 | + <UnitCellCandidate number="03010"> | |
170 | 186 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
171 | 187 | |
172 | 188 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
173 | 189 | <UnitCellParameters> 5.2672e+000 5.2764e+000 3.7250e+000 9.0000e+001 1.3494e+002 9.0000e+001 </UnitCellParameters> |
174 | - <DistanceFromInputUnitCell> 1.0039e-004 </DistanceFromInputUnitCell> | |
190 | + <DistanceFromInputUnitCell> 1.0019e-002 </DistanceFromInputUnitCell> | |
175 | 191 | </UnitCellCandidate> |
176 | 192 | |
177 | - <UnitCellCandidate number="0307"> | |
193 | + <UnitCellCandidate number="03010"> | |
178 | 194 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
179 | 195 | |
180 | 196 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
181 | 197 | <UnitCellParameters> 5.2737e+000 5.2672e+000 3.7291e+000 9.0000e+001 1.3497e+002 9.0000e+001 </UnitCellParameters> |
182 | - <DistanceFromInputUnitCell> 1.5690e-004 </DistanceFromInputUnitCell> | |
198 | + <DistanceFromInputUnitCell> 1.2526e-002 </DistanceFromInputUnitCell> | |
183 | 199 | </UnitCellCandidate> |
184 | 200 | |
185 | - <UnitCellCandidate number="0308"> | |
201 | + <UnitCellCandidate number="03010"> | |
186 | 202 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
187 | 203 | |
188 | 204 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
189 | 205 | <UnitCellParameters> 5.2672e+000 5.2737e+000 3.7269e+000 9.0000e+001 1.3494e+002 9.0000e+001 </UnitCellParameters> |
190 | - <DistanceFromInputUnitCell> 1.6031e-004 </DistanceFromInputUnitCell> | |
206 | + <DistanceFromInputUnitCell> 1.2661e-002 </DistanceFromInputUnitCell> | |
191 | 207 | </UnitCellCandidate> |
192 | 208 | |
193 | - <UnitCellCandidate number="0306"> | |
209 | + <UnitCellCandidate number="03010"> | |
194 | 210 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
195 | 211 | |
196 | 212 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
197 | 213 | <UnitCellParameters> 6.4537e+000 3.7291e+000 3.7310e+000 9.0000e+001 1.2530e+002 9.0000e+001 </UnitCellParameters> |
198 | - <DistanceFromInputUnitCell> 1.6206e-004 </DistanceFromInputUnitCell> | |
214 | + <DistanceFromInputUnitCell> 1.2730e-002 </DistanceFromInputUnitCell> | |
199 | 215 | </UnitCellCandidate> |
200 | 216 | |
201 | - <UnitCellCandidate number="0301"> | |
217 | + <UnitCellCandidate number="03010"> | |
202 | 218 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
203 | 219 | |
204 | 220 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
205 | 221 | <UnitCellParameters> 6.4567e+000 3.7286e+000 3.7250e+000 9.0000e+001 1.2519e+002 9.0000e+001 </UnitCellParameters> |
206 | - <DistanceFromInputUnitCell> 1.8191e-004 </DistanceFromInputUnitCell> | |
222 | + <DistanceFromInputUnitCell> 1.3487e-002 </DistanceFromInputUnitCell> | |
207 | 223 | </UnitCellCandidate> |
208 | 224 | |
209 | - <UnitCellCandidate number="0302"> | |
225 | + <UnitCellCandidate number="03010"> | |
210 | 226 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
211 | 227 | |
212 | 228 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
213 | 229 | <UnitCellParameters> 6.4607e+000 3.7250e+000 3.7286e+000 9.0000e+001 1.2524e+002 9.0000e+001 </UnitCellParameters> |
214 | - <DistanceFromInputUnitCell> 2.0309e-004 </DistanceFromInputUnitCell> | |
230 | + <DistanceFromInputUnitCell> 1.4251e-002 </DistanceFromInputUnitCell> | |
215 | 231 | </UnitCellCandidate> |
216 | 232 | |
217 | - <UnitCellCandidate number="0303"> | |
233 | + <UnitCellCandidate number="03010"> | |
218 | 234 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
219 | 235 | |
220 | 236 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
221 | 237 | <UnitCellParameters> 6.4545e+000 3.7286e+000 3.7269e+000 9.0000e+001 1.2521e+002 9.0000e+001 </UnitCellParameters> |
222 | - <DistanceFromInputUnitCell> 2.2453e-004 </DistanceFromInputUnitCell> | |
238 | + <DistanceFromInputUnitCell> 1.4984e-002 </DistanceFromInputUnitCell> | |
223 | 239 | </UnitCellCandidate> |
224 | 240 | |
225 | - <UnitCellCandidate number="0304"> | |
241 | + <UnitCellCandidate number="03010"> | |
226 | 242 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
227 | 243 | |
228 | 244 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
229 | 245 | <UnitCellParameters> 6.4577e+000 3.7269e+000 3.7286e+000 9.0000e+001 1.2525e+002 9.0000e+001 </UnitCellParameters> |
230 | - <DistanceFromInputUnitCell> 2.9314e-004 </DistanceFromInputUnitCell> | |
246 | + <DistanceFromInputUnitCell> 1.7121e-002 </DistanceFromInputUnitCell> | |
231 | 247 | </UnitCellCandidate> |
232 | 248 | |
233 | 249 |
@@ -6,19 +6,19 @@ | ||
6 | 6 | Trace((S-T)^2) := \sum_{1 <= i,j <= 3} (sij-tij)^2 |
7 | 7 | using the Delone-reduced metric tensors S := (sij) and T := (tij) of their reciprocal lattices.) |
8 | 8 | |
9 | - BravaisLattice 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 | |
9 | + CentringType NumberOfSolusions DistanceFromInputUnitCell : unit-cell parameters. | |
10 | + 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 | 11 | Cubic(I) 0 |
12 | 12 | Cubic(P) 0 |
13 | 13 | 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 | |
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 | |
14 | + 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) 3 1.1018e-001 : 4.9024e+000 4.9024e+000 7.0823e+000 9.0000e+001 9.0000e+001 9.0000e+001 | |
16 | 16 | 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 | |
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 | |
17 | + 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) 3 9.2287e-002 : 4.7428e+000 5.0793e+000 7.0823e+000 9.0000e+001 9.0000e+001 9.0000e+001 | |
19 | 19 | Orthorhombic(C) 0 |
20 | 20 | 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 | |
21 | + 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 | 22 | Monoclinic(P) 0 |
23 | 23 | |
24 | 24 | --> |
@@ -26,12 +26,12 @@ | ||
26 | 26 | |
27 | 27 | <!-- Candidates for Cubic(F) --> |
28 | 28 | |
29 | - <UnitCellCandidate number="1401"> | |
29 | + <UnitCellCandidate number="1402"> | |
30 | 30 | <CrystalSystem> Cubic(F) </CrystalSystem> |
31 | 31 | |
32 | 32 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
33 | 33 | <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> | |
34 | + <DistanceFromInputUnitCell> 1.1558e-001 </DistanceFromInputUnitCell> | |
35 | 35 | </UnitCellCandidate> |
36 | 36 | |
37 | 37 |
@@ -50,7 +50,7 @@ | ||
50 | 50 | |
51 | 51 | <!-- Candidates for Rhombohedral --> |
52 | 52 | |
53 | - <UnitCellCandidate number="1001"> | |
53 | + <UnitCellCandidate number="1002"> | |
54 | 54 | <CrystalSystem> Rhombohedral </CrystalSystem> |
55 | 55 | |
56 | 56 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
@@ -57,7 +57,7 @@ | ||
57 | 57 | <UnitCellParameters axis="Rhombohedral"> 5.1498e+000 5.1498e+000 5.1498e+000 5.4994e+001 5.4994e+001 5.4994e+001 </UnitCellParameters> |
58 | 58 | <UnitCellParameters axis="Hexagonal"> 4.7554e+000 4.7554e+000 1.3071e+001 9.0000e+001 9.0000e+001 1.2000e+002 </UnitCellParameters> |
59 | 59 | |
60 | - <DistanceFromInputUnitCell> 1.9064e-003 </DistanceFromInputUnitCell> | |
60 | + <DistanceFromInputUnitCell> 4.3662e-002 </DistanceFromInputUnitCell> | |
61 | 61 | </UnitCellCandidate> |
62 | 62 | |
63 | 63 |
@@ -64,20 +64,28 @@ | ||
64 | 64 | |
65 | 65 | <!-- Candidates for Tetragonal(I) --> |
66 | 66 | |
67 | - <UnitCellCandidate number="0901"> | |
67 | + <UnitCellCandidate number="0904"> | |
68 | 68 | <CrystalSystem> Tetragonal(I) </CrystalSystem> |
69 | 69 | |
70 | 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> | |
77 | + | |
78 | + <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> | |
71 | 79 | <UnitCellParameters> 4.9579e+000 4.9579e+000 6.9231e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters> |
72 | - <DistanceFromInputUnitCell> 1.2991e-002 </DistanceFromInputUnitCell> | |
80 | + <DistanceFromInputUnitCell> 1.1398e-001 </DistanceFromInputUnitCell> | |
73 | 81 | </UnitCellCandidate> |
74 | 82 | |
75 | - <UnitCellCandidate number="0902"> | |
83 | + <UnitCellCandidate number="0904"> | |
76 | 84 | <CrystalSystem> Tetragonal(I) </CrystalSystem> |
77 | 85 | |
78 | 86 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
79 | 87 | <UnitCellParameters> 4.9507e+000 4.9507e+000 6.9429e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters> |
80 | - <DistanceFromInputUnitCell> 1.3135e-002 </DistanceFromInputUnitCell> | |
88 | + <DistanceFromInputUnitCell> 1.1461e-001 </DistanceFromInputUnitCell> | |
81 | 89 | </UnitCellCandidate> |
82 | 90 | |
83 | 91 |
@@ -88,12 +96,12 @@ | ||
88 | 96 | |
89 | 97 | <!-- Candidates for Orthorhombic(F) --> |
90 | 98 | |
91 | - <UnitCellCandidate number="0701"> | |
99 | + <UnitCellCandidate number="0702"> | |
92 | 100 | <CrystalSystem> Orthorhombic(F) </CrystalSystem> |
93 | 101 | |
94 | 102 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
95 | 103 | <UnitCellParameters> 6.9231e+000 6.9429e+000 7.0823e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters> |
96 | - <DistanceFromInputUnitCell> 1.2136e-002 </DistanceFromInputUnitCell> | |
104 | + <DistanceFromInputUnitCell> 1.1016e-001 </DistanceFromInputUnitCell> | |
97 | 105 | </UnitCellCandidate> |
98 | 106 | |
99 | 107 |
@@ -100,20 +108,28 @@ | ||
100 | 108 | |
101 | 109 | <!-- Candidates for Orthorhombic(I) --> |
102 | 110 | |
103 | - <UnitCellCandidate number="0601"> | |
111 | + <UnitCellCandidate number="0604"> | |
104 | 112 | <CrystalSystem> Orthorhombic(I) </CrystalSystem> |
105 | 113 | |
106 | 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> | |
121 | + | |
122 | + <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> | |
107 | 123 | <UnitCellParameters> 4.7829e+000 5.1537e+000 6.9231e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters> |
108 | - <DistanceFromInputUnitCell> 1.1119e-002 </DistanceFromInputUnitCell> | |
124 | + <DistanceFromInputUnitCell> 1.0545e-001 </DistanceFromInputUnitCell> | |
109 | 125 | </UnitCellCandidate> |
110 | 126 | |
111 | - <UnitCellCandidate number="0602"> | |
127 | + <UnitCellCandidate number="0604"> | |
112 | 128 | <CrystalSystem> Orthorhombic(I) </CrystalSystem> |
113 | 129 | |
114 | 130 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
115 | 131 | <UnitCellParameters> 4.7789e+000 5.1425e+000 6.9429e+000 9.0000e+001 9.0000e+001 9.0000e+001 </UnitCellParameters> |
116 | - <DistanceFromInputUnitCell> 1.1359e-002 </DistanceFromInputUnitCell> | |
132 | + <DistanceFromInputUnitCell> 1.0658e-001 </DistanceFromInputUnitCell> | |
117 | 133 | </UnitCellCandidate> |
118 | 134 | |
119 | 135 |
@@ -128,44 +144,44 @@ | ||
128 | 144 | |
129 | 145 | <!-- Candidates for Monoclinic(B) --> |
130 | 146 | |
131 | - <UnitCellCandidate number="0301"> | |
147 | + <UnitCellCandidate number="0306"> | |
132 | 148 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
133 | 149 | |
134 | 150 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
135 | 151 | <UnitCellParameters> 8.3053e+000 4.7428e+000 5.1093e+000 9.0000e+001 1.2149e+002 9.0000e+001 </UnitCellParameters> |
136 | - <DistanceFromInputUnitCell> 2.9066e-004 </DistanceFromInputUnitCell> | |
152 | + <DistanceFromInputUnitCell> 1.7049e-002 </DistanceFromInputUnitCell> | |
137 | 153 | </UnitCellCandidate> |
138 | 154 | |
139 | - <UnitCellCandidate number="0303"> | |
155 | + <UnitCellCandidate number="0306"> | |
140 | 156 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
141 | 157 | |
142 | 158 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
143 | 159 | <UnitCellParameters> 8.2339e+000 4.7829e+000 5.1819e+000 9.0000e+001 1.2278e+002 9.0000e+001 </UnitCellParameters> |
144 | - <DistanceFromInputUnitCell> 1.6289e-003 </DistanceFromInputUnitCell> | |
160 | + <DistanceFromInputUnitCell> 4.0360e-002 </DistanceFromInputUnitCell> | |
145 | 161 | </UnitCellCandidate> |
146 | 162 | |
147 | - <UnitCellCandidate number="0302"> | |
163 | + <UnitCellCandidate number="0306"> | |
148 | 164 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
149 | 165 | |
150 | 166 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
151 | 167 | <UnitCellParameters> 8.2403e+000 4.7789e+000 5.1711e+000 9.0000e+001 1.2259e+002 9.0000e+001 </UnitCellParameters> |
152 | - <DistanceFromInputUnitCell> 1.8733e-003 </DistanceFromInputUnitCell> | |
168 | + <DistanceFromInputUnitCell> 4.3282e-002 </DistanceFromInputUnitCell> | |
153 | 169 | </UnitCellCandidate> |
154 | 170 | |
155 | - <UnitCellCandidate number="0305"> | |
171 | + <UnitCellCandidate number="0306"> | |
156 | 172 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
157 | 173 | |
158 | 174 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
159 | 175 | <UnitCellParameters> 6.9623e+000 6.9231e+000 4.7839e+000 9.0000e+001 1.3225e+002 9.0000e+001 </UnitCellParameters> |
160 | - <DistanceFromInputUnitCell> 1.0107e-002 </DistanceFromInputUnitCell> | |
176 | + <DistanceFromInputUnitCell> 1.0053e-001 </DistanceFromInputUnitCell> | |
161 | 177 | </UnitCellCandidate> |
162 | 178 | |
163 | - <UnitCellCandidate number="0304"> | |
179 | + <UnitCellCandidate number="0306"> | |
164 | 180 | <CrystalSystem> Monoclinic(B) </CrystalSystem> |
165 | 181 | |
166 | 182 | <!-- a, b, c(angstrom), alpha, beta, gamma(deg.)--> |
167 | 183 | <UnitCellParameters> 8.4056e+000 5.1537e+000 4.7829e+000 9.0000e+001 1.2455e+002 9.0000e+001 </UnitCellParameters> |
168 | - <DistanceFromInputUnitCell> 1.1117e-002 </DistanceFromInputUnitCell> | |
184 | + <DistanceFromInputUnitCell> 1.0544e-001 </DistanceFromInputUnitCell> | |
169 | 185 | </UnitCellCandidate> |
170 | 186 | |
171 | 187 |
@@ -758,7 +758,7 @@ | ||
758 | 758 | if( !check_equiv_m(S2_red0, S2_red, resol) ) continue; |
759 | 759 | |
760 | 760 | tmat = put_transform_matrix_row3to4(it->first); |
761 | - putBuergerReducedMonoclinicB(monoclinic_b_type, S2_red, tmat); | |
761 | + if( !putBuergerReducedMonoclinicB(monoclinic_b_type, S2_red, tmat) ) continue; | |
762 | 762 | |
763 | 763 | S_red_base.insert( SymMat43_Double(S2_red, tmat) ); |
764 | 764 | } |
@@ -184,7 +184,6 @@ | ||
184 | 184 | setInverseOfBuergerReducedForm(trans_mat, S); // Set m_S_red from S. |
185 | 185 | } |
186 | 186 | |
187 | - | |
188 | 187 | ZErrorMessage LatticeFigureOfMerit::setLatticeConstants(const BravaisType& brat, const SymMat<Double>& Sval) |
189 | 188 | { |
190 | 189 | assert( Sval.size()==3 ); |
@@ -57,13 +57,6 @@ | ||
57 | 57 | } |
58 | 58 | |
59 | 59 | |
60 | -inline bool equiv_zero(const SymMat<Double>& S, const Int4& i, const Int4& j, const Double& resol) | |
61 | -{ | |
62 | - // S(i, i) + S(j, j) + |S(i, j)|*2 < (S(i, i) + S(j, j) - |S(i, j)|*2)*(1 + resol). | |
63 | - return fabs( S(i,j) )*( 4.0 + resol*2.0) <= resol*(S(i,i) + S(j,j)); | |
64 | -} | |
65 | - | |
66 | - | |
67 | 60 | static void insert_super_obtuse_equiv(const pair< NRMat<Int4>, SymMat<Double> >& S_super, |
68 | 61 | const Double& resol, const Double& Max_totalQ, |
69 | 62 | map<NRMat<Int4>, SymMat<Double> >& equivalent_tray) |
@@ -34,13 +34,37 @@ | ||
34 | 34 | const Double& resol) |
35 | 35 | { |
36 | 36 | Double diff = lhs - rhs; |
37 | - Double min_value = min( fabs(lhs), fabs(rhs) ); | |
38 | - if( fabs( diff ) <= min_value * resol ) return true; | |
37 | + Double max_value = max( fabs(lhs), fabs(rhs) ); | |
38 | + if( fabs( diff ) <= max_value * resol ) return true; | |
39 | 39 | return false; |
40 | 40 | } |
41 | 41 | |
42 | +inline bool equiv_zero(const SymMat<Double>& S, const Int4& i, const Int4& j, const Double& resol) | |
43 | +{ | |
44 | + return equiv_resol( S(i,i)+S(j,j)+S(i,j)*2.0, S(i,i)+S(j,j)-S(i,j)*2.0, resol); | |
45 | +} | |
42 | 46 | |
47 | +inline bool equiv_zero(const SymMat<Double>& S, const Int4& i, const Int4& j, const Int4& l, const Double& resol) | |
48 | +{ | |
49 | + // Ki, Kj, Kl, Km, Kn -> Ki, -Kj, Kl, Kj+Km, Kj+Kn. | |
50 | + // (Sii + Sjj + Sij*2) + (Sjj + Sll + Sjl*2) + (Sii + Sjj + Sll + Sij*2 + Sjl*2 + Sil*2) | |
51 | + // = (Sii + Sjj - Sij*2) + (Sjj + Sll - Sjl*2) + (Sii + Sjj + Sll - Sij*2 - Sjl*2 + Sil*2). | |
52 | + return equiv_resol( | |
53 | + (S(i,i)+S(j,j)+S(l,l)+S(i,l)+(S(i,j)+S(j,l))*2.0)*2.0+S(j,j), | |
54 | + (S(i,i)+S(j,j)+S(l,l)+S(i,l)-(S(i,j)+S(j,l))*2.0)*2.0+S(j,j), resol); | |
55 | +} | |
43 | 56 | |
57 | +inline bool equiv_zero(const SymMat<Double>& S, const Int4& i, const Int4& j, const Int4& k, const Int4& l, const Double& resol) | |
58 | +{ | |
59 | + // Ki, Kj, Kk, Kl, Kn -> Ki+Kk, -Kj, -Kk, Kj+Kl, Kj+Kk+Kn | |
60 | + // (Sii + Sjj + Sij*2) + (Skk + Sll + Skl*2) + (Sii + Sjj + Skk + Sij*2 + Sjk*2 + Sik*2) + (Sjj + Skk + Sll + Sjk*2 + Skl*2 + Sjl*2) | |
61 | + // = (Sii + Sjj - Sij*2) + (Skk + Sll - Skl*2) + (Sii + Sjj + Skk - Sij*2 - Sjk*2 + Sik*2) + (Sjj + Skk + Sll - Sjk*2 - Skl*2 + Sjl*2). | |
62 | + return equiv_resol( | |
63 | + (S(i,i)+S(j,j)+S(k,k)+S(l,l)+S(i,k)+S(j,l)+(S(i,j)+S(j,k)+S(k,l))*2.0)*2.0+S(j,j)+S(k,k), | |
64 | + (S(i,i)+S(j,j)+S(k,k)+S(l,l)+S(i,k)+S(j,l)-(S(i,j)+S(j,k)+S(k,l))*2.0)*2.0+S(j,j)+S(k,k), resol); | |
65 | +} | |
66 | + | |
67 | + | |
44 | 68 | inline bool check_equiv_m(const SymMat<Double>& lhs, //const Double& lhs_detS, const Double& lhs_detS_var, |
45 | 69 | const SymMat<Double>& rhs, //const Double& rhs_detS, const Double& rhs_detS_var, |
46 | 70 | const Double& resol) |
@@ -102,7 +102,6 @@ | ||
102 | 102 | inline const SymMat<Double>& putInverseOfBuergerReducedForm() const { return m_S_red; }; |
103 | 103 | }; |
104 | 104 | |
105 | - | |
106 | 105 | inline void LatticeFigureOfMerit::putReducedLatticeConstantsDegree( |
107 | 106 | const eABCaxis& axis1, |
108 | 107 | const eRHaxis& axis2, VecDat3<Double>& length_axis, VecDat3<Double>& angle_axis) const |
@@ -48,7 +48,7 @@ | ||
48 | 48 | inline bool dbl2fraction(const Double& dbl, pair<Int4, Int4>& frac) |
49 | 49 | { |
50 | 50 | const Int4 k = iround_half_up(dbl*48); |
51 | - if( fabs( k - dbl*48 ) >= 1.0e-2 ) return false; | |
51 | + if( fabs( k - dbl*48 ) >= 1.0e-8 ) return false; | |
52 | 52 | |
53 | 53 | if( k == 0 ) |
54 | 54 | { |
@@ -397,7 +397,7 @@ | ||
397 | 397 | } |
398 | 398 | |
399 | 399 | template<class T> |
400 | -void putBuergerReducedMonoclinicB( | |
400 | +bool putBuergerReducedMonoclinicB( | |
401 | 401 | const BravaisType& monoclinic_b_type, |
402 | 402 | SymMat<T>& S_red, NRMat<Int4>& trans_mat2) |
403 | 403 | { |
@@ -431,7 +431,7 @@ | ||
431 | 431 | const Int8 m2 = m1*2; |
432 | 432 | |
433 | 433 | S_red( ibase_axis, ibase_axis ) += ( S_red( ir, ir ) * m2 - S_red( ibase_axis, ir ) * 2 ) * m2; |
434 | - assert( !( S_red( ibase_axis, ibase_axis ) < zerro ) ); | |
434 | + if( S_red( ibase_axis, ibase_axis ) < zerro ) return false; | |
435 | 435 | S_red( ibase_axis, ir ) = S_red( ir, ir ) * m2 - S_red( ibase_axis, ir ); |
436 | 436 | |
437 | 437 | for(Int4 l=0; l<irow; l++) |
@@ -453,7 +453,7 @@ | ||
453 | 453 | const Int8 n = iceil( S_red( ibase_axis, ir ) / S_red( ibase_axis, ibase_axis ) ); |
454 | 454 | |
455 | 455 | S_red( ir, ir ) += ( S_red( ibase_axis, ibase_axis ) * n - S_red( ibase_axis, ir ) * 2 ) * n; |
456 | - assert( !( S_red( ir, ir ) < zerro ) ); | |
456 | + if( S_red( ir, ir ) < zerro ) return false; | |
457 | 457 | S_red( ibase_axis, ir ) = S_red( ibase_axis, ibase_axis ) * n - S_red( ibase_axis, ir ); |
458 | 458 | |
459 | 459 | for(Int4 l=0; l<irow; l++) |
@@ -467,6 +467,8 @@ | ||
467 | 467 | } |
468 | 468 | } |
469 | 469 | while( S_red( ir, ir ) < S_red( ibase_axis, ir ) || S_red( ibase_axis, ibase_axis ) < S_red( ibase_axis, ir ) * 2 ); |
470 | + | |
471 | + return true; | |
470 | 472 | } |
471 | 473 | |
472 | 474 |
@@ -59,10 +59,10 @@ | ||
59 | 59 | |
60 | 60 | if( i == Monoclinic_B ) |
61 | 61 | { |
62 | - if( axis == A_Axis ) return name[(size_t)i] + "(A)"; | |
63 | - else if( axis == B_Axis ) return name[(size_t)i] + "(B)"; | |
62 | + if( axis == A_Axis ) return name[(size_t)i] + "(B)"; | |
63 | + else if( axis == B_Axis ) return name[(size_t)i] + "(C)"; | |
64 | 64 | else // if( axis == C_Axis ) |
65 | - return name[(size_t)i] + "(C)"; | |
65 | + return name[(size_t)i] + "(A)"; | |
66 | 66 | } |
67 | 67 | else return name[(size_t)i]; |
68 | 68 | } |