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ErP2Pd2_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaErP2Pd2
Crystal Systemtetragonal
Input SG139
Solved SG58
R20.9984
Chi20.0162
Rwp/Wr3.9942
Statusaccepted
Valid Structures18
Candidates507
Total Time20m 01.1s
Search Details
Phase 1 SGs160
Phase 2 Pairs228
Refined Structures15
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
173 2 59 352.0 0.0214 129 17 0.992 9.922 4.995 7.104 174 1 31 352.0 0.0214 130 17 0.996 7.104 9.922 4.995 175 1 31 352.0 0.0214 130 17 0.996 7.104 4.995 9.922 176 1 26 352.0 0.0214 130 17 0.996 7.104 9.922 4.995 177 1 26 352.0 0.0214 130 17 0.996 7.104 4.995 9.922 178 1 28 352.0 0.0214 132 17 1.004 4.995 7.104 9.922 179 2 39 350.6 0.1065 132 4 1.004 7.100 4.960 9.955 180 6 65 350.6 0.1065 132 4 1.004 4.960 7.100 9.955 181 6 65 350.6 0.1065 132 4 1.004 7.100 4.960 9.955 182 3 57 352.0 0.0214 137 17 1.023 4.995 7.104 9.922 183 2 59 352.0 0.0214 144 17 1.048 4.995 9.922 7.104 184 3 57 352.0 0.0214 149 17 1.066 7.104 4.995 9.922 185 5 62 663.1 0.0010 850 18 1.067 9.922 5.781 11.561 186 5 62 663.1 0.0010 850 18 1.067 11.561 5.781 9.922 187 2 59 352.0 0.0214 151 17 1.073 7.104 4.995 9.922 188 6 65 350.6 0.1065 156 4 1.091 4.960 9.955 7.100 189 6 65 350.6 0.1065 156 4 1.091 9.955 4.960 7.100 190 3 57 352.0 0.0214 159 17 1.102 4.995 9.922 7.104 191 1 31 352.0 0.0214 160 17 1.105 4.995 7.104 9.922 192 1 31 352.0 0.0214 160 17 1.105 4.995 9.922 7.104 193 2 59 352.0 0.0214 160 17 1.105 4.995 7.104 9.922 194 3 55 352.0 0.0214 165 17 1.122 7.104 4.995 9.922 195 3 55 352.0 0.0214 165 17 1.122 4.995 7.104 9.922 196 3 57 352.0 0.0214 179 17 1.169 9.922 4.995 7.104 197 6 65 352.0 0.0214 192 17 1.210 7.104 9.922 4.995 198 6 65 352.0 0.0214 192 17 1.210 9.922 7.104 4.995 199 3 55 352.0 0.0214 195 17 1.220 9.922 4.995 7.104 200 3 55 352.0 0.0214 195 17 1.220 4.995 9.922 7.104 201 4 38 350.6 0.1065 202 4 1.242 9.955 7.100 4.960 202 3 57 352.0 0.0214 204 17 1.248 7.104 9.922 4.995 203 2 25 352.0 0.0214 208 17 1.260 7.104 9.922 4.995 204 3 57 352.0 0.0214 212 17 1.272 9.922 7.104 4.995 205 4 38 350.6 0.1065 214 4 1.278 7.100 9.955 4.960 206 3 55 352.0 0.0214 240 17 1.353 7.104 9.922 4.995 207 3 55 352.0 0.0214 240 17 1.353 9.922 7.104 4.995 208 2 25 352.0 0.0214 244 17 1.365 9.922 4.995 7.104 209 4 38 350.6 0.1065 244 4 1.365 9.955 4.960 7.100 210 5 62 352.0 0.0214 249 17 1.379 7.104 9.922 4.995 211 5 62 352.0 0.0214 249 17 1.379 4.995 9.922 7.104 212 2 25 352.0 0.0214 268 17 1.430 7.104 4.995 9.922 213 4 38 352.0 0.0214 274 17 1.446 4.995 9.922 7.104 214 4 38 350.6 0.1065 284 4 1.472 7.100 4.960 9.955 215 5 62 352.0 0.0214 287 17 1.480 9.922 7.104 4.995 216 5 62 352.0 0.0214 287 17 1.480 4.995 7.104 9.922 217 4 38 352.0 0.0214 302 17 1.518 4.995 7.104 9.922 218 1 176 495.2 0.0463 90 25 1.610 9.941 5.786 219 5 62 352.0 0.0214 344 17 1.620 7.104 4.995 9.922 220 5 62 352.0 0.0214 344 17 1.620 9.922 4.995 7.104 221 2 164 662.7 0.0170 188 25 1.804 11.458 5.829 222 1 61 681.9 0.0431 130 30 2.408 8.201 11.001 7.559 223 1 61 681.9 0.0431 130 30 2.408 7.559 8.201 11.001 224 1 61 681.9 0.0431 130 30 2.408 11.001 7.559 8.201 225 1 61 681.9 0.0522 130 30 2.600 11.001 8.201 7.559 226 1 61 681.9 0.0522 130 30 2.600 7.559 11.001 8.201 227 1 61 681.9 0.0522 130 30 2.600 8.201 7.559 11.001 228 2 164 664.8 0.0421 500 22 3.981 5.750 23.217 [Pair 1/228] vol=165.7 ų, spg=58, dims= 4.088 4.086 9.920: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['2d'], ['4g'], ['4g']] [Pair 2/228] vol=165.7 ų, spg=59, dims= 9.920 4.086 4.088: 1 WP choices. WP #1: spg=59, count=4, dof=5, n_wps=3, wyckoff=[['2a'], ['4e'], ['4e']] ID 1-6: * 10 8 59 Pmmn 8.86 2a 4e 4e , vol=165.7 ų 0.349, 4.202, 0.062, 0.082 [Pair 3/228] vol=165.7 ų, spg=58, dims= 9.920 4.086 4.088: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['2d'], ['4g'], ['4g']] ID 2-2: * 10 7 58 Pnnm 8.86 2d 4g 4g , vol=165.7 ų 0.985, -6.059, 0.001, 0.069 4.003, 0.998, 0.016, -0.1, 9.6s [best-energy-ok] ID 3-3: * 10 7 58 Pnnm 8.86 2d 4g 4g , vol=165.7 ų 0.980, -6.056, 0.001, 0.072 3.994, 0.998, 0.016, -0.1, 3.1s [best-energy-ok] ID 4-4: * 10 7 58 Pnnm 8.86 2d 4g 4g , vol=165.7 ų 0.985, -6.059, 0.001, 0.094 4.005, 0.998, 0.016, -0.1, 3.2s ID 5-5: * 10 7 58 Pnnm 8.86 2d 4g 4g , vol=165.7 ų 0.740, -5.585, 0.147, 0.047 76.149, 0.405, 5.903, -31.0, 34.9s ID 6-8: * 10 7 58 Pnnm 8.86 2d 4g 4g , vol=165.7 ų 0.741, -5.579, 0.145, 0.395 78.843, 0.362, 6.328, -32.3, 17.5s ID 7-9: * 10 7 58 Pnnm 8.86 2d 4g 4g , vol=165.7 ų 0.740, -5.585, 0.147, 0.065 75.545, 0.414, 5.809, -30.8, 24.9s ID 8-10: * 10 7 58 Pnnm 8.86 2d 4g 4g , vol=165.7 ų 0.985, -6.060, 0.001, 0.066 4.004, 0.998, 0.016, -0.1, 3.4s ID 9-12: * 10 7 58 Pnnm 8.86 2d 4g 4g , vol=165.7 ų 0.741, -5.579, 0.145, 0.342 78.282, 0.371, 6.238, -32.0, 17.2s ID 10-13: * 10 7 58 Pnnm 8.86 2d 4g 4g , vol=165.7 ų 0.985, -6.059, 0.001, 0.078 4.004, 0.998, 0.016, -0.1, 3.7s Refinement failed; continuing search without refined metrics. ID 11-14: * 10 7 58 Pnnm 8.86 2d 4g 4g , vol=165.7 ų 0.734, -5.688, 0.075, 0.129 [refine-failed] ID 12-15: * 10 7 58 Pnnm 8.86 2d 4g 4g , vol=165.7 ų 0.980, -6.057, 0.001, 0.081 4.005, 0.998, 0.016, -0.1, 10.8s ID 13-18: * 10 7 58 Pnnm 8.86 2d 4g 4g , vol=165.7 ų 0.976, -4.779, 0.193, 0.087 9.474, 0.991, 0.091, -2.3, 3.2s ID 14-19: * 10 7 58 Pnnm 8.86 2d 4g 4g , vol=165.7 ų 0.731, -5.691, 0.075, 0.154 83.587, 0.283, 7.112, -34.4, 37.8s ID 15-20: * 10 7 58 Pnnm 8.86 2d 4g 4g , vol=165.7 ų 0.732, -5.691, 0.075, 0.094 83.583, 0.283, 7.111, -34.4, 37.5s ID 16-22: * 10 7 58 Pnnm 8.86 2d 4g 4g , vol=165.7 ų 0.985, -6.059, 0.001, 0.097 4.002, 0.998, 0.016, -0.1, 4.0s ID 17-23: * 10 7 58 Pnnm 8.86 2d 4g 4g , vol=165.7 ų 0.985, -6.060, 0.001, 0.090 4.003, 0.998, 0.016, -0.1, 4.0s ID 18-24: * 10 7 58 Pnnm 8.86 2d 4g 4g , vol=165.7 ų 0.624, -5.278, 0.222, 0.094 Metrics: Wr=3.9942, R2=0.9984, Chi2=0.0162, score=-0.1034, accepted=True, E=-6.0565, dE=0.0033 Early stop: excellent solution found. Final refinement results: Wr=3.9942, R2=0.9984, Chi2=0.0162 Best structure saved to 0510/cifs/Match_ErP2Pd2_58.cif Accepted solution: spg=58, Wr=3.9942, R2=0.9984, Chi2=0.0162, score=-0.1034, E=-6.0565, dE=0.0033, Good fit found early: spg=58, R2=0.9984, Chi2=0.0162, dE_global=0.0033. Stopping search after pair 3/228 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 01.9s 2) Structure inference: 6m 59.1s Total: 20m 01.1s Best solution: spg=58, Wr=3.9942, R2=0.9984, Chi2=0.0162, score=-0.1034, E=-6.0565, dE=0.0033, Return best result in spg=58. Best inferred-SG score observed: -0.1034