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-0": [
|
---|
3 | (type: [am=s]
|
---|
4 | {exp coef:0} = {
|
---|
5 | 0.43448e+01 0.79299e-01
|
---|
6 | 0.66049e+00 0.42422e+00
|
---|
7 | })
|
---|
8 | (type: [am=s]
|
---|
9 | {exp coef:0} = {
|
---|
10 | 0.13669e+00 0.10000e+01
|
---|
11 | })
|
---|
12 | ]
|
---|
13 | carbon: "pc-0": [
|
---|
14 | (type: [am=s]
|
---|
15 | {exp coef:0} = {
|
---|
16 | 0.44651e+03 0.19777e-01
|
---|
17 | 0.67462e+02 0.14304e+00
|
---|
18 | 0.15067e+02 0.20390e+00
|
---|
19 | })
|
---|
20 | (type: [am=s]
|
---|
21 | {exp coef:0} = {
|
---|
22 | 0.67462e+02 -0.80909e-02
|
---|
23 | 0.15067e+02 0.27790e+00
|
---|
24 | 0.39388e+01 0.58957e+00
|
---|
25 | })
|
---|
26 | (type: [am=s]
|
---|
27 | {exp coef:0} = {
|
---|
28 | 0.29991e+00 0.10000e+01
|
---|
29 | })
|
---|
30 | (type: [am=p]
|
---|
31 | {exp coef:0} = {
|
---|
32 | 0.43677e+01 0.11350e+00
|
---|
33 | 0.86982e+00 0.47074e+00
|
---|
34 | })
|
---|
35 | (type: [am=p]
|
---|
36 | {exp coef:0} = {
|
---|
37 | 0.18893e+00 0.10000e+01
|
---|
38 | })
|
---|
39 | ]
|
---|
40 | nitrogen: "pc-0": [
|
---|
41 | (type: [am=s]
|
---|
42 | {exp coef:0} = {
|
---|
43 | 0.61585e+03 0.19588e-01
|
---|
44 | 0.93044e+02 0.14694e+00
|
---|
45 | 0.20848e+02 0.15565e+00
|
---|
46 | })
|
---|
47 | (type: [am=s]
|
---|
48 | {exp coef:0} = {
|
---|
49 | 0.93044e+02 -0.12052e-01
|
---|
50 | 0.20848e+02 0.30201e+00
|
---|
51 | 0.54959e+01 0.54102e+00
|
---|
52 | })
|
---|
53 | (type: [am=s]
|
---|
54 | {exp coef:0} = {
|
---|
55 | 0.42624e+00 0.10000e+01
|
---|
56 | })
|
---|
57 | (type: [am=p]
|
---|
58 | {exp coef:0} = {
|
---|
59 | 0.62680e+01 0.12135e+00
|
---|
60 | 0.12690e+01 0.48013e+00
|
---|
61 | })
|
---|
62 | (type: [am=p]
|
---|
63 | {exp coef:0} = {
|
---|
64 | 0.27390e+00 0.10000e+01
|
---|
65 | })
|
---|
66 | ]
|
---|
67 | oxygen: "pc-0": [
|
---|
68 | (type: [am=s]
|
---|
69 | {exp coef:0} = {
|
---|
70 | 0.81212e+03 0.19448e-01
|
---|
71 | 0.12269e+03 0.14795e+00
|
---|
72 | 0.27561e+02 0.13420e+00
|
---|
73 | })
|
---|
74 | (type: [am=s]
|
---|
75 | {exp coef:0} = {
|
---|
76 | 0.12269e+03 -0.13358e-01
|
---|
77 | 0.27561e+02 0.31565e+00
|
---|
78 | 0.73173e+01 0.52789e+00
|
---|
79 | })
|
---|
80 | (type: [am=s]
|
---|
81 | {exp coef:0} = {
|
---|
82 | 0.57924e+00 0.10000e+01
|
---|
83 | })
|
---|
84 | (type: [am=p]
|
---|
85 | {exp coef:0} = {
|
---|
86 | 0.82178e+01 0.12882e+00
|
---|
87 | 0.16754e+01 0.48612e+00
|
---|
88 | })
|
---|
89 | (type: [am=p]
|
---|
90 | {exp coef:0} = {
|
---|
91 | 0.35067e+00 0.10000e+01
|
---|
92 | })
|
---|
93 | ]
|
---|
94 | fluorine: "pc-0": [
|
---|
95 | (type: [am=s]
|
---|
96 | {exp coef:0} = {
|
---|
97 | 0.10351e+04 0.19350e-01
|
---|
98 | 0.15638e+03 0.14900e+00
|
---|
99 | 0.35196e+02 0.11613e+00
|
---|
100 | })
|
---|
101 | (type: [am=s]
|
---|
102 | {exp coef:0} = {
|
---|
103 | 0.15638e+03 -0.14455e-01
|
---|
104 | 0.35196e+02 0.32585e+00
|
---|
105 | 0.93921e+01 0.51561e+00
|
---|
106 | })
|
---|
107 | (type: [am=s]
|
---|
108 | {exp coef:0} = {
|
---|
109 | 0.75342e+00 0.10000e+01
|
---|
110 | })
|
---|
111 | (type: [am=p]
|
---|
112 | {exp coef:0} = {
|
---|
113 | 0.10599e+02 0.13258e+00
|
---|
114 | 0.21733e+01 0.48902e+00
|
---|
115 | })
|
---|
116 | (type: [am=p]
|
---|
117 | {exp coef:0} = {
|
---|
118 | 0.44871e+00 0.10000e+01
|
---|
119 | })
|
---|
120 | ]
|
---|
121 | silicon: "pc-0": [
|
---|
122 | (type: [am=s]
|
---|
123 | {exp coef:0} = {
|
---|
124 | 0.77430e+04 0.48825e-02
|
---|
125 | 0.11647e+04 0.36741e-01
|
---|
126 | 0.26482e+03 0.16695e+00
|
---|
127 | 0.73968e+02 0.45657e+00
|
---|
128 | 0.22912e+02 0.49043e+00
|
---|
129 | })
|
---|
130 | (type: [am=s]
|
---|
131 | {exp coef:0} = {
|
---|
132 | 0.11647e+04 -0.29111e-03
|
---|
133 | 0.26482e+03 -0.14122e-02
|
---|
134 | 0.73968e+02 -0.26046e-01
|
---|
135 | 0.22912e+02 -0.50933e-01
|
---|
136 | 0.43741e+01 0.10810e+00
|
---|
137 | })
|
---|
138 | (type: [am=s]
|
---|
139 | {exp coef:0} = {
|
---|
140 | 0.26482e+03 0.44437e-03
|
---|
141 | 0.73968e+02 0.38067e-02
|
---|
142 | 0.22912e+02 0.17078e-01
|
---|
143 | 0.43741e+01 -0.10569e+00
|
---|
144 | 0.15391e+01 -0.20429e+00
|
---|
145 | })
|
---|
146 | (type: [am=s]
|
---|
147 | {exp coef:0} = {
|
---|
148 | 0.16775e+00 0.10000e+01
|
---|
149 | })
|
---|
150 | (type: [am=p]
|
---|
151 | {exp coef:0} = {
|
---|
152 | 0.96080e+02 0.28035e-01
|
---|
153 | 0.22150e+02 0.16819e+00
|
---|
154 | 0.65630e+01 0.45197e+00
|
---|
155 | 0.20250e+01 0.50132e+00
|
---|
156 | })
|
---|
157 | (type: [am=p]
|
---|
158 | {exp coef:0} = {
|
---|
159 | 0.22150e+02 -0.72797e-03
|
---|
160 | 0.65630e+01 -0.86644e-02
|
---|
161 | 0.20250e+01 -0.35344e-02
|
---|
162 | 0.47780e+00 0.31085e+00
|
---|
163 | })
|
---|
164 | (type: [am=p]
|
---|
165 | {exp coef:0} = {
|
---|
166 | 0.12824e+00 0.10000e+01
|
---|
167 | })
|
---|
168 | ]
|
---|
169 | phosphorus: "pc-0": [
|
---|
170 | (type: [am=s]
|
---|
171 | {exp coef:0} = {
|
---|
172 | 0.89908e+04 0.48206e-02
|
---|
173 | 0.13524e+04 0.36392e-01
|
---|
174 | 0.30750e+03 0.16563e+00
|
---|
175 | 0.85941e+02 0.46217e+00
|
---|
176 | 0.26671e+02 0.50582e+00
|
---|
177 | })
|
---|
178 | (type: [am=s]
|
---|
179 | {exp coef:0} = {
|
---|
180 | 0.13524e+04 -0.28900e-03
|
---|
181 | 0.30750e+03 -0.12638e-02
|
---|
182 | 0.85941e+02 -0.24790e-01
|
---|
183 | 0.26671e+02 -0.46165e-01
|
---|
184 | 0.51881e+01 0.70180e-01
|
---|
185 | })
|
---|
186 | (type: [am=s]
|
---|
187 | {exp coef:0} = {
|
---|
188 | 0.30750e+03 0.54512e-03
|
---|
189 | 0.85941e+02 0.46838e-02
|
---|
190 | 0.26671e+02 0.21160e-01
|
---|
191 | 0.51881e+01 -0.12534e+00
|
---|
192 | 0.18778e+01 -0.22427e+00
|
---|
193 | })
|
---|
194 | (type: [am=s]
|
---|
195 | {exp coef:0} = {
|
---|
196 | 0.22010e+00 0.10000e+01
|
---|
197 | })
|
---|
198 | (type: [am=p]
|
---|
199 | {exp coef:0} = {
|
---|
200 | 0.11164e+03 0.28663e-01
|
---|
201 | 0.25784e+02 0.17265e+00
|
---|
202 | 0.76725e+01 0.46181e+00
|
---|
203 | 0.23996e+01 0.49174e+00
|
---|
204 | })
|
---|
205 | (type: [am=p]
|
---|
206 | {exp coef:0} = {
|
---|
207 | 0.25784e+02 -0.68545e-03
|
---|
208 | 0.76725e+01 -0.11296e-01
|
---|
209 | 0.23996e+01 0.32962e-02
|
---|
210 | 0.54943e+00 0.41613e+00
|
---|
211 | })
|
---|
212 | (type: [am=p]
|
---|
213 | {exp coef:0} = {
|
---|
214 | 0.14748e+00 0.10000e+01
|
---|
215 | })
|
---|
216 | ]
|
---|
217 | sulfur: "pc-0": [
|
---|
218 | (type: [am=s]
|
---|
219 | {exp coef:0} = {
|
---|
220 | 0.10330e+05 0.47685e-02
|
---|
221 | 0.15537e+04 0.36209e-01
|
---|
222 | 0.35330e+03 0.16491e+00
|
---|
223 | 0.98805e+02 0.47548e+00
|
---|
224 | 0.30716e+02 0.53319e+00
|
---|
225 | })
|
---|
226 | (type: [am=s]
|
---|
227 | {exp coef:0} = {
|
---|
228 | 0.15537e+04 -0.28903e-03
|
---|
229 | 0.35330e+03 -0.11575e-02
|
---|
230 | 0.98805e+02 -0.23993e-01
|
---|
231 | 0.30716e+02 -0.42830e-01
|
---|
232 | 0.60633e+01 0.42063e-01
|
---|
233 | })
|
---|
234 | (type: [am=s]
|
---|
235 | {exp coef:0} = {
|
---|
236 | 0.35330e+03 0.62501e-03
|
---|
237 | 0.98805e+02 0.53881e-02
|
---|
238 | 0.30716e+02 0.24521e-01
|
---|
239 | 0.60633e+01 -0.14132e+00
|
---|
240 | 0.22475e+01 -0.23948e+00
|
---|
241 | })
|
---|
242 | (type: [am=s]
|
---|
243 | {exp coef:0} = {
|
---|
244 | 0.27853e+00 0.10000e+01
|
---|
245 | })
|
---|
246 | (type: [am=p]
|
---|
247 | {exp coef:0} = {
|
---|
248 | 0.12976e+03 0.28706e-01
|
---|
249 | 0.30025e+02 0.17420e+00
|
---|
250 | 0.89733e+01 0.46709e+00
|
---|
251 | 0.28440e+01 0.48571e+00
|
---|
252 | })
|
---|
253 | (type: [am=p]
|
---|
254 | {exp coef:0} = {
|
---|
255 | 0.30025e+02 -0.11785e-03
|
---|
256 | 0.89733e+01 -0.14483e-01
|
---|
257 | 0.28440e+01 0.15939e-01
|
---|
258 | 0.63361e+00 0.48257e+00
|
---|
259 | })
|
---|
260 | (type: [am=p]
|
---|
261 | {exp coef:0} = {
|
---|
262 | 0.16955e+00 0.10000e+01
|
---|
263 | })
|
---|
264 | ]
|
---|
265 | chlorine: "pc-0": [
|
---|
266 | (type: [am=s]
|
---|
267 | {exp coef:0} = {
|
---|
268 | 0.11759e+05 0.47248e-02
|
---|
269 | 0.17686e+04 0.36546e-01
|
---|
270 | 0.40219e+03 0.16597e+00
|
---|
271 | 0.11254e+03 0.52530e+00
|
---|
272 | 0.35039e+02 0.61955e+00
|
---|
273 | })
|
---|
274 | (type: [am=s]
|
---|
275 | {exp coef:0} = {
|
---|
276 | 0.17686e+04 -0.29053e-03
|
---|
277 | 0.40219e+03 -0.10664e-02
|
---|
278 | 0.11254e+03 -0.23406e-01
|
---|
279 | 0.35039e+02 -0.39915e-01
|
---|
280 | 0.69956e+01 0.17937e-01
|
---|
281 | })
|
---|
282 | (type: [am=s]
|
---|
283 | {exp coef:0} = {
|
---|
284 | 0.40219e+03 0.69197e-03
|
---|
285 | 0.11254e+03 0.59760e-02
|
---|
286 | 0.35039e+02 0.27394e-01
|
---|
287 | 0.69956e+01 -0.15516e+00
|
---|
288 | 0.26455e+01 -0.25028e+00
|
---|
289 | })
|
---|
290 | (type: [am=s]
|
---|
291 | {exp coef:0} = {
|
---|
292 | 0.34157e+00 0.10000e+01
|
---|
293 | })
|
---|
294 | (type: [am=p]
|
---|
295 | {exp coef:0} = {
|
---|
296 | 0.15066e+03 0.28299e-01
|
---|
297 | 0.34933e+02 0.17336e+00
|
---|
298 | 0.10492e+02 0.46812e+00
|
---|
299 | 0.33726e+01 0.48321e+00
|
---|
300 | })
|
---|
301 | (type: [am=p]
|
---|
302 | {exp coef:0} = {
|
---|
303 | 0.34933e+02 0.13598e-03
|
---|
304 | 0.10492e+02 -0.16611e-01
|
---|
305 | 0.33726e+01 0.22351e-01
|
---|
306 | 0.75989e+00 0.51192e+00
|
---|
307 | })
|
---|
308 | (type: [am=p]
|
---|
309 | {exp coef:0} = {
|
---|
310 | 0.20289e+00 0.10000e+01
|
---|
311 | })
|
---|
312 | ]
|
---|
313 | )
|
---|
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