Action_Thermostats
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
Line | |
---|
1 | basis: (
|
---|
2 | hydrogen: "pc-1": [
|
---|
3 | (type: [am=s]
|
---|
4 | {exp coef:0} = {
|
---|
5 | 0.12252e+02 0.22822e-01
|
---|
6 | 0.18687e+01 0.15564e+00
|
---|
7 | 0.41821e+00 0.48898e+00
|
---|
8 | })
|
---|
9 | (type: [am=s]
|
---|
10 | {exp coef:0} = {
|
---|
11 | 0.10610e+00 0.10000e+01
|
---|
12 | })
|
---|
13 | (type: [am=p]
|
---|
14 | {exp coef:0} = {
|
---|
15 | 0.10000e+01 0.10000e+01
|
---|
16 | })
|
---|
17 | ]
|
---|
18 | carbon: "pc-1": [
|
---|
19 | (type: [am=s]
|
---|
20 | {exp coef:0} = {
|
---|
21 | 0.12526e+04 0.55734e-02
|
---|
22 | 0.18857e+03 0.41492e-01
|
---|
23 | 0.42839e+02 0.18263e+00
|
---|
24 | 0.11818e+02 0.46118e+00
|
---|
25 | 0.35567e+01 0.44940e+00
|
---|
26 | })
|
---|
27 | (type: [am=s]
|
---|
28 | {exp coef:0} = {
|
---|
29 | 0.18857e+03 0.27745e-03
|
---|
30 | 0.42839e+02 0.25602e-02
|
---|
31 | 0.11818e+02 0.33485e-01
|
---|
32 | 0.35567e+01 0.87579e-01
|
---|
33 | 0.54258e+00 -0.53739e+00
|
---|
34 | })
|
---|
35 | (type: [am=s]
|
---|
36 | {exp coef:0} = {
|
---|
37 | 0.16058e+00 0.10000e+01
|
---|
38 | })
|
---|
39 | (type: [am=p]
|
---|
40 | {exp coef:0} = {
|
---|
41 | 0.91426e+01 0.44464e-01
|
---|
42 | 0.19298e+01 0.22886e+00
|
---|
43 | 0.52522e+00 0.51223e+00
|
---|
44 | })
|
---|
45 | (type: [am=p]
|
---|
46 | {exp coef:0} = {
|
---|
47 | 0.13608e+00 0.10000e+01
|
---|
48 | })
|
---|
49 | (type: [(am=d puream=1)]
|
---|
50 | {exp coef:0} = {
|
---|
51 | 0.80000e+00 0.10000e+01
|
---|
52 | })
|
---|
53 | ]
|
---|
54 | nitrogen: "pc-1": [
|
---|
55 | (type: [am=s]
|
---|
56 | {exp coef:0} = {
|
---|
57 | 0.17422e+04 0.54603e-02
|
---|
58 | 0.26221e+03 0.40706e-01
|
---|
59 | 0.59585e+02 0.18038e+00
|
---|
60 | 0.16489e+02 0.46009e+00
|
---|
61 | 0.49945e+01 0.45173e+00
|
---|
62 | })
|
---|
63 | (type: [am=s]
|
---|
64 | {exp coef:0} = {
|
---|
65 | 0.26221e+03 0.30104e-03
|
---|
66 | 0.59585e+02 0.25511e-02
|
---|
67 | 0.16489e+02 0.34900e-01
|
---|
68 | 0.49945e+01 0.87429e-01
|
---|
69 | 0.78673e+00 -0.52660e+00
|
---|
70 | })
|
---|
71 | (type: [am=s]
|
---|
72 | {exp coef:0} = {
|
---|
73 | 0.22837e+00 0.10000e+01
|
---|
74 | })
|
---|
75 | (type: [am=p]
|
---|
76 | {exp coef:0} = {
|
---|
77 | 0.13132e+02 0.45515e-01
|
---|
78 | 0.28108e+01 0.23740e+00
|
---|
79 | 0.76351e+00 0.51392e+00
|
---|
80 | })
|
---|
81 | (type: [am=p]
|
---|
82 | {exp coef:0} = {
|
---|
83 | 0.19560e+00 0.10000e+01
|
---|
84 | })
|
---|
85 | (type: [(am=d puream=1)]
|
---|
86 | {exp coef:0} = {
|
---|
87 | 0.90000e+00 0.10000e+01
|
---|
88 | })
|
---|
89 | ]
|
---|
90 | oxygen: "pc-1": [
|
---|
91 | (type: [am=s]
|
---|
92 | {exp coef:0} = {
|
---|
93 | 0.23067e+04 0.53938e-02
|
---|
94 | 0.34715e+03 0.40244e-01
|
---|
95 | 0.78890e+02 0.17921e+00
|
---|
96 | 0.21876e+02 0.45968e+00
|
---|
97 | 0.66646e+01 0.45241e+00
|
---|
98 | })
|
---|
99 | (type: [am=s]
|
---|
100 | {exp coef:0} = {
|
---|
101 | 0.34715e+03 0.31840e-03
|
---|
102 | 0.78890e+02 0.25952e-02
|
---|
103 | 0.21876e+02 0.36317e-01
|
---|
104 | 0.66646e+01 0.88039e-01
|
---|
105 | 0.10669e+01 -0.53589e+00
|
---|
106 | })
|
---|
107 | (type: [am=s]
|
---|
108 | {exp coef:0} = {
|
---|
109 | 0.30700e+00 0.10000e+01
|
---|
110 | })
|
---|
111 | (type: [am=p]
|
---|
112 | {exp coef:0} = {
|
---|
113 | 0.17022e+02 0.48906e-01
|
---|
114 | 0.36838e+01 0.24878e+00
|
---|
115 | 0.99234e+00 0.51295e+00
|
---|
116 | })
|
---|
117 | (type: [am=p]
|
---|
118 | {exp coef:0} = {
|
---|
119 | 0.24487e+00 0.10000e+01
|
---|
120 | })
|
---|
121 | (type: [(am=d puream=1)]
|
---|
122 | {exp coef:0} = {
|
---|
123 | 0.10000e+01 0.10000e+01
|
---|
124 | })
|
---|
125 | ]
|
---|
126 | fluorine: "pc-1": [
|
---|
127 | (type: [am=s]
|
---|
128 | {exp coef:0} = {
|
---|
129 | 0.29546e+04 0.53336e-02
|
---|
130 | 0.44462e+03 0.39824e-01
|
---|
131 | 0.10105e+03 0.17802e+00
|
---|
132 | 0.28068e+02 0.45910e+00
|
---|
133 | 0.85837e+01 0.45358e+00
|
---|
134 | })
|
---|
135 | (type: [am=s]
|
---|
136 | {exp coef:0} = {
|
---|
137 | 0.44462e+03 0.33106e-03
|
---|
138 | 0.10105e+03 0.26085e-02
|
---|
139 | 0.28068e+02 0.37216e-01
|
---|
140 | 0.85837e+01 0.88336e-01
|
---|
141 | 0.13986e+01 -0.53303e+00
|
---|
142 | })
|
---|
143 | (type: [am=s]
|
---|
144 | {exp coef:0} = {
|
---|
145 | 0.39969e+00 0.10000e+01
|
---|
146 | })
|
---|
147 | (type: [am=p]
|
---|
148 | {exp coef:0} = {
|
---|
149 | 0.21883e+02 0.50238e-01
|
---|
150 | 0.47769e+01 0.25374e+00
|
---|
151 | 0.12823e+01 0.51223e+00
|
---|
152 | })
|
---|
153 | (type: [am=p]
|
---|
154 | {exp coef:0} = {
|
---|
155 | 0.31127e+00 0.10000e+01
|
---|
156 | })
|
---|
157 | (type: [(am=d puream=1)]
|
---|
158 | {exp coef:0} = {
|
---|
159 | 0.11000e+01 0.10000e+01
|
---|
160 | })
|
---|
161 | ]
|
---|
162 | silicon: "pc-1": [
|
---|
163 | (type: [am=s]
|
---|
164 | {exp coef:0} = {
|
---|
165 | 0.41263e+05 0.60948e-03
|
---|
166 | 0.61896e+04 0.47040e-02
|
---|
167 | 0.14087e+04 0.24136e-01
|
---|
168 | 0.39877e+03 0.92762e-01
|
---|
169 | 0.12969e+03 0.26047e+00
|
---|
170 | 0.46425e+02 0.44181e+00
|
---|
171 | 0.17455e+02 0.30755e+00
|
---|
172 | 0.42222e+01 0.29197e-01
|
---|
173 | })
|
---|
174 | (type: [am=s]
|
---|
175 | {exp coef:0} = {
|
---|
176 | 0.61896e+04 -0.22459e-04
|
---|
177 | 0.14087e+04 -0.41760e-04
|
---|
178 | 0.39877e+03 -0.18570e-02
|
---|
179 | 0.12969e+03 -0.95113e-02
|
---|
180 | 0.46425e+02 -0.65800e-01
|
---|
181 | 0.17455e+02 -0.77546e-01
|
---|
182 | 0.42222e+01 0.50303e+00
|
---|
183 | 0.14933e+01 0.63824e+00
|
---|
184 | })
|
---|
185 | (type: [am=s]
|
---|
186 | {exp coef:0} = {
|
---|
187 | 0.39877e+03 0.74278e-04
|
---|
188 | 0.12969e+03 0.74023e-03
|
---|
189 | 0.46425e+02 0.40107e-02
|
---|
190 | 0.17455e+02 0.80137e-02
|
---|
191 | 0.42222e+01 -0.74091e-01
|
---|
192 | 0.14933e+01 -0.21382e+00
|
---|
193 | 0.27174e+00 0.61263e+00
|
---|
194 | })
|
---|
195 | (type: [am=s]
|
---|
196 | {exp coef:0} = {
|
---|
197 | 0.98502e-01 0.10000e+01
|
---|
198 | })
|
---|
199 | (type: [am=p]
|
---|
200 | {exp coef:0} = {
|
---|
201 | 0.31073e+03 0.41198e-02
|
---|
202 | 0.72823e+02 0.31981e-01
|
---|
203 | 0.22985e+02 0.13224e+00
|
---|
204 | 0.83213e+01 0.32779e+00
|
---|
205 | 0.31353e+01 0.45107e+00
|
---|
206 | 0.11693e+01 0.26345e+00
|
---|
207 | })
|
---|
208 | (type: [am=p]
|
---|
209 | {exp coef:0} = {
|
---|
210 | 0.72823e+02 0.12637e-03
|
---|
211 | 0.22985e+02 -0.10252e-02
|
---|
212 | 0.83213e+01 -0.21337e-02
|
---|
213 | 0.31353e+01 -0.18774e-01
|
---|
214 | 0.11693e+01 0.57528e-01
|
---|
215 | 0.29281e+00 0.53571e+00
|
---|
216 | })
|
---|
217 | (type: [am=p]
|
---|
218 | {exp coef:0} = {
|
---|
219 | 0.82704e-01 0.10000e+01
|
---|
220 | })
|
---|
221 | (type: [(am=d puream=1)]
|
---|
222 | {exp coef:0} = {
|
---|
223 | 0.45000e+00 0.10000e+01
|
---|
224 | })
|
---|
225 | ]
|
---|
226 | phosphorus: "pc-1": [
|
---|
227 | (type: [am=s]
|
---|
228 | {exp coef:0} = {
|
---|
229 | 0.48073e+05 0.59919e-03
|
---|
230 | 0.72114e+04 0.46241e-02
|
---|
231 | 0.16417e+04 0.23724e-01
|
---|
232 | 0.46492e+03 0.91303e-01
|
---|
233 | 0.15128e+03 0.25750e+00
|
---|
234 | 0.54189e+02 0.44080e+00
|
---|
235 | 0.20397e+02 0.31175e+00
|
---|
236 | 0.50241e+01 0.31118e-01
|
---|
237 | })
|
---|
238 | (type: [am=s]
|
---|
239 | {exp coef:0} = {
|
---|
240 | 0.72114e+04 -0.21309e-04
|
---|
241 | 0.16417e+04 -0.44215e-04
|
---|
242 | 0.46492e+03 -0.18221e-02
|
---|
243 | 0.15128e+03 -0.96366e-02
|
---|
244 | 0.54189e+02 -0.66072e-01
|
---|
245 | 0.20397e+02 -0.81824e-01
|
---|
246 | 0.50241e+01 0.49850e+00
|
---|
247 | 0.18246e+01 0.64492e+00
|
---|
248 | })
|
---|
249 | (type: [am=s]
|
---|
250 | {exp coef:0} = {
|
---|
251 | 0.16417e+04 0.71340e-05
|
---|
252 | 0.46492e+03 0.84500e-04
|
---|
253 | 0.15128e+03 0.85919e-03
|
---|
254 | 0.54189e+02 0.46478e-02
|
---|
255 | 0.20397e+02 0.95811e-02
|
---|
256 | 0.50241e+01 -0.84066e-01
|
---|
257 | 0.18246e+01 -0.23124e+00
|
---|
258 | 0.35871e+00 0.62350e+00
|
---|
259 | })
|
---|
260 | (type: [am=s]
|
---|
261 | {exp coef:0} = {
|
---|
262 | 0.12887e+00 0.10000e+01
|
---|
263 | })
|
---|
264 | (type: [am=p]
|
---|
265 | {exp coef:0} = {
|
---|
266 | 0.36624e+03 0.40977e-02
|
---|
267 | 0.85931e+02 0.31956e-01
|
---|
268 | 0.27172e+02 0.13326e+00
|
---|
269 | 0.98685e+01 0.33228e+00
|
---|
270 | 0.37533e+01 0.45335e+00
|
---|
271 | 0.14302e+01 0.25058e+00
|
---|
272 | })
|
---|
273 | (type: [am=p]
|
---|
274 | {exp coef:0} = {
|
---|
275 | 0.85931e+02 0.12506e-03
|
---|
276 | 0.27172e+02 -0.12166e-02
|
---|
277 | 0.98685e+01 -0.31813e-02
|
---|
278 | 0.37533e+01 -0.21475e-01
|
---|
279 | 0.14302e+01 0.69991e-01
|
---|
280 | 0.38653e+00 0.56081e+00
|
---|
281 | })
|
---|
282 | (type: [am=p]
|
---|
283 | {exp coef:0} = {
|
---|
284 | 0.11146e+00 0.10000e+01
|
---|
285 | })
|
---|
286 | (type: [(am=d puream=1)]
|
---|
287 | {exp coef:0} = {
|
---|
288 | 0.50000e+00 0.10000e+01
|
---|
289 | })
|
---|
290 | ]
|
---|
291 | sulfur: "pc-1": [
|
---|
292 | (type: [am=s]
|
---|
293 | {exp coef:0} = {
|
---|
294 | 0.55510e+05 0.58899e-03
|
---|
295 | 0.83267e+04 0.45460e-02
|
---|
296 | 0.18956e+04 0.23335e-01
|
---|
297 | 0.53677e+03 0.89965e-01
|
---|
298 | 0.17467e+03 0.25486e+00
|
---|
299 | 0.62578e+02 0.43998e+00
|
---|
300 | 0.23573e+02 0.31549e+00
|
---|
301 | 0.58908e+01 0.32826e-01
|
---|
302 | })
|
---|
303 | (type: [am=s]
|
---|
304 | {exp coef:0} = {
|
---|
305 | 0.83267e+04 -0.20480e-04
|
---|
306 | 0.18956e+04 -0.45429e-04
|
---|
307 | 0.53677e+03 -0.17937e-02
|
---|
308 | 0.17467e+03 -0.97252e-02
|
---|
309 | 0.62578e+02 -0.66399e-01
|
---|
310 | 0.23573e+02 -0.85502e-01
|
---|
311 | 0.58908e+01 0.49588e+00
|
---|
312 | 0.21852e+01 0.64988e+00
|
---|
313 | })
|
---|
314 | (type: [am=s]
|
---|
315 | {exp coef:0} = {
|
---|
316 | 0.18956e+04 0.83461e-05
|
---|
317 | 0.53677e+03 0.98306e-04
|
---|
318 | 0.17467e+03 0.10040e-02
|
---|
319 | 0.62578e+02 0.54409e-02
|
---|
320 | 0.23573e+02 0.11400e-01
|
---|
321 | 0.58908e+01 -0.95134e-01
|
---|
322 | 0.21852e+01 -0.24735e+00
|
---|
323 | 0.45282e+00 0.63973e+00
|
---|
324 | })
|
---|
325 | (type: [am=s]
|
---|
326 | {exp coef:0} = {
|
---|
327 | 0.16202e+00 0.10000e+01
|
---|
328 | })
|
---|
329 | (type: [am=p]
|
---|
330 | {exp coef:0} = {
|
---|
331 | 0.39545e+03 0.46266e-02
|
---|
332 | 0.92834e+02 0.35898e-01
|
---|
333 | 0.29266e+02 0.14854e+00
|
---|
334 | 0.10595e+02 0.35878e+00
|
---|
335 | 0.40272e+01 0.45417e+00
|
---|
336 | 0.15484e+01 0.20545e+00
|
---|
337 | })
|
---|
338 | (type: [am=p]
|
---|
339 | {exp coef:0} = {
|
---|
340 | 0.92834e+02 0.10934e-03
|
---|
341 | 0.29266e+02 -0.16358e-02
|
---|
342 | 0.10595e+02 -0.50632e-02
|
---|
343 | 0.40272e+01 -0.23960e-01
|
---|
344 | 0.15484e+01 0.10388e+00
|
---|
345 | 0.46134e+00 0.58063e+00
|
---|
346 | })
|
---|
347 | (type: [am=p]
|
---|
348 | {exp coef:0} = {
|
---|
349 | 0.13131e+00 0.10000e+01
|
---|
350 | })
|
---|
351 | (type: [(am=d puream=1)]
|
---|
352 | {exp coef:0} = {
|
---|
353 | 0.55000e+00 0.10000e+01
|
---|
354 | })
|
---|
355 | ]
|
---|
356 | chlorine: "pc-1": [
|
---|
357 | (type: [am=s]
|
---|
358 | {exp coef:0} = {
|
---|
359 | 0.63474e+05 0.58028e-03
|
---|
360 | 0.95213e+04 0.44792e-02
|
---|
361 | 0.21674e+04 0.23000e-01
|
---|
362 | 0.61374e+03 0.88815e-01
|
---|
363 | 0.19972e+03 0.25258e+00
|
---|
364 | 0.71564e+02 0.43921e+00
|
---|
365 | 0.26979e+02 0.31868e+00
|
---|
366 | 0.68260e+01 0.34348e-01
|
---|
367 | })
|
---|
368 | (type: [am=s]
|
---|
369 | {exp coef:0} = {
|
---|
370 | 0.95213e+04 -0.19824e-04
|
---|
371 | 0.21674e+04 -0.47199e-04
|
---|
372 | 0.61374e+03 -0.17713e-02
|
---|
373 | 0.19972e+03 -0.98068e-02
|
---|
374 | 0.71564e+02 -0.66719e-01
|
---|
375 | 0.26979e+02 -0.88711e-01
|
---|
376 | 0.68260e+01 0.49396e+00
|
---|
377 | 0.25767e+01 0.65392e+00
|
---|
378 | })
|
---|
379 | (type: [am=s]
|
---|
380 | {exp coef:0} = {
|
---|
381 | 0.21674e+04 0.90584e-05
|
---|
382 | 0.61374e+03 0.10695e-03
|
---|
383 | 0.19972e+03 0.10981e-02
|
---|
384 | 0.71564e+02 0.59898e-02
|
---|
385 | 0.26979e+02 0.12762e-01
|
---|
386 | 0.68260e+01 -0.10307e+00
|
---|
387 | 0.25767e+01 -0.25941e+00
|
---|
388 | 0.55752e+00 0.64899e+00
|
---|
389 | })
|
---|
390 | (type: [am=s]
|
---|
391 | {exp coef:0} = {
|
---|
392 | 0.19825e+00 0.10000e+01
|
---|
393 | })
|
---|
394 | (type: [am=p]
|
---|
395 | {exp coef:0} = {
|
---|
396 | 0.41312e+03 0.54251e-02
|
---|
397 | 0.97054e+02 0.41644e-01
|
---|
398 | 0.30482e+02 0.16990e+00
|
---|
399 | 0.10962e+02 0.39275e+00
|
---|
400 | 0.41276e+01 0.45045e+00
|
---|
401 | 0.15338e+01 0.15308e+00
|
---|
402 | })
|
---|
403 | (type: [am=p]
|
---|
404 | {exp coef:0} = {
|
---|
405 | 0.30482e+02 -0.21441e-02
|
---|
406 | 0.10962e+02 -0.91298e-02
|
---|
407 | 0.41276e+01 -0.19906e-01
|
---|
408 | 0.15338e+01 0.15582e+00
|
---|
409 | 0.51439e+00 0.58772e+00
|
---|
410 | })
|
---|
411 | (type: [am=p]
|
---|
412 | {exp coef:0} = {
|
---|
413 | 0.15026e+00 0.10000e+01
|
---|
414 | })
|
---|
415 | (type: [(am=d puream=1)]
|
---|
416 | {exp coef:0} = {
|
---|
417 | 0.60000e+00 0.10000e+01
|
---|
418 | })
|
---|
419 | ]
|
---|
420 | )
|
---|
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