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O2Rb_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaO2Rb
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9978
Chi20.0444
Rwp/Wr4.3781
Statusaccepted
Valid Structures10
Candidates196
Total Time3m 53.1s
Search Details
Phase 1 SGs64
Phase 2 Pairs130
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
73 1 181 848.4 0.0650 67 27 3.047 9.081 11.879 74 1 162 1007.3 0.0346 114 22 3.051 18.156 3.528 75 1 181 768.9 0.0834 69 25 3.135 7.057 17.828 76 1 82 1237.6 0.0187 210 17 3.173 11.868 8.787 77 2 163 787.6 0.0395 113 30 3.287 8.742 11.899 78 1 162 768.9 0.0793 76 27 3.346 7.057 17.828 79 2 177 787.6 0.0395 118 30 3.359 8.742 11.899 80 1 189 768.9 0.0793 77 27 3.368 7.057 17.828 81 1 164 787.6 0.0395 121 30 3.402 8.742 11.899 82 1 192 1351.6 0.0312 143 19 3.541 20.827 3.598 83 1 192 1178.3 0.0715 75 22 3.577 7.125 26.800 84 1 193 1351.6 0.0312 146 19 3.578 20.827 3.598 85 1 187 787.6 0.0395 140 30 3.659 8.742 11.899 86 1 98 1087.0 0.1026 88 16 3.697 7.372 20.002 87 1 194 1178.3 0.0715 73 25 3.752 7.125 26.800 88 1 187 1352.6 0.0178 200 25 3.814 7.267 29.577 89 1 192 1445.4 0.0242 137 27 3.831 19.075 4.587 90 1 189 1178.3 0.0715 77 25 3.853 7.125 26.800 91 1 193 1445.4 0.0242 141 27 3.886 19.075 4.587 92 2 163 1007.3 0.0346 189 22 3.928 18.156 3.528 93 1 88 1087.0 0.1026 102 16 3.981 7.372 20.002 94 2 194 768.9 0.0834 113 25 4.011 7.057 17.828 95 1 189 1007.3 0.0346 198 22 4.021 18.156 3.528 96 1 181 1178.3 0.0715 87 25 4.096 7.125 26.800 97 1 187 1260.1 0.0308 176 23 4.133 9.081 17.642 98 1 193 1178.3 0.0715 101 22 4.151 7.125 26.800 99 1 154 848.4 0.0650 125 27 4.162 9.081 11.879 100 2 177 768.9 0.0793 118 27 4.169 7.057 17.828 101 1 185 768.9 0.0834 127 24 4.170 7.057 17.828 102 2 163 768.9 0.0793 121 27 4.222 7.057 17.828 103 2 177 1007.3 0.0346 222 22 4.258 18.156 3.528 104 1 162 1178.3 0.0715 94 25 4.258 7.125 26.800 105 1 180 1391.0 0.0178 234 26 4.270 7.253 30.530 106 4 187 384.2 0.1642 158 24 4.311 7.060 8.901 107 1 187 1007.3 0.0346 228 22 4.315 18.156 3.528 108 1 154 768.9 0.0834 131 25 4.319 7.057 17.828 109 1 119 1087.0 0.1026 135 16 4.579 7.372 20.002 110 1 187 1430.5 0.0296 208 24 4.812 7.244 31.475 111 1 187 1351.6 0.0312 252 20 4.816 20.827 3.598 112 1 180 1351.6 0.0312 255 20 4.845 20.827 3.598 113 4 164 450.9 0.0956 1015 6 5.044 4.196 29.577 114 1 187 1445.4 0.0242 244 27 5.112 19.075 4.587 115 2 177 1178.3 0.0715 136 25 5.121 7.125 26.800 116 1 180 1445.4 0.0242 248 27 5.154 19.075 4.587 117 1 164 768.9 0.0793 187 27 5.248 7.057 17.828 118 2 163 1178.3 0.0715 148 25 5.342 7.125 26.800 119 1 185 1178.3 0.0715 172 22 5.417 7.125 26.800 120 1 80 1087.0 0.1026 204 16 5.629 7.372 20.002 121 2 121 1087.0 0.1026 224 16 5.899 7.372 20.002 122 1 187 1178.3 0.0715 188 25 6.021 7.125 26.800 123 1 82 1087.0 0.1026 238 16 6.080 7.372 20.002 124 3 186 787.6 0.0395 420 30 6.337 8.742 11.899 125 1 180 1178.3 0.0715 214 25 6.424 7.125 26.800 126 7 164 384.2 0.1642 416 24 6.995 7.060 8.901 127 7 156 450.9 0.0956 3480 6 9.340 4.196 29.577 128 3 186 768.9 0.0834 633 25 9.494 7.057 17.828 129 1 186 1178.3 0.0715 468 25 9.500 7.125 26.800 130 8 156 384.2 0.1642 1056 24 11.144 7.060 8.901 [Pair 1/130] vol=124.2 ų, spg=119, dims= 4.196 7.053: 1 WP choices. WP #1: spg=119, count=1, dof=1, n_wps=2, wyckoff=[['4e'], ['2d']] ID 1-1: * 6 3 119 I-4m2 3.14 4e 2d , vol=124.2 ų 0.794, -3.954, 0.106, 0.047 59.471, 0.596, 8.194, -24.5, 15.3s [best-energy-ok] ID 2-3: * 6 3 119 I-4m2 3.14 4e 2d , vol=124.2 ų 0.764, -2.734, 0.057, 0.032 ID 3-4: * 6 3 119 I-4m2 3.14 4e 2d , vol=124.2 ų 0.764, -2.734, 0.057, 0.032 ID 4-5: * 6 3 119 I-4m2 3.14 4e 2d , vol=124.2 ų 0.794, -3.954, 0.106, 0.047 59.471, 0.596, 8.194, -24.5, 6.9s ID 5-6: * 6 3 119 I-4m2 3.14 4e 2d , vol=124.2 ų 0.794, -3.954, 0.105, 0.026 59.646, 0.594, 8.242, -24.6, 7.5s ID 6-7: * 6 3 119 I-4m2 3.14 4e 2d , vol=124.2 ų 0.794, -3.954, 0.105, 0.026 59.646, 0.594, 8.242, -24.6, 7.5s Metrics: Wr=59.4707, R2=0.5960, Chi2=8.1937, score=-24.5330, accepted=False, E=-3.9545, dE=0.0000 Final refinement results: Wr=59.4707, R2=0.5960, Chi2=8.1937 Best structure saved to 0510/cifs/Match_O2Rb_119.cif [Pair 2/130] vol=124.2 ų, spg=139, dims= 4.196 7.053: 3 WP choices. WP #1: spg=139, count=6, dof=1, n_wps=2, wyckoff=[['4e'], ['2b']] ID 7-6: * 6 3 139 I4/mmm 3.14 4e 2b , vol=124.2 ų 0.945, -4.475, 0.003, 0.215 4.378, 0.998, 0.044, -0.3, 2.4s [best-energy-ok] ID 8-7: * 6 3 139 I4/mmm 3.14 4e 2b , vol=124.2 ų 0.945, -4.475, 0.003, 0.215 4.378, 0.998, 0.044, -0.3, 1.9s Metrics: Wr=4.3781, R2=0.9978, Chi2=0.0444, score=-0.2634, accepted=True, E=-4.4749, dE=0.0000 Final refinement results: Wr=4.3781, R2=0.9978, Chi2=0.0444 Best structure saved to 0510/cifs/Match_O2Rb_139.cif Accepted solution: spg=139, Wr=4.3781, R2=0.9978, Chi2=0.0444, score=-0.2634, E=-4.4749, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 8 structures have been explored WP #2: spg=139, count=1, dof=0, n_wps=2, wyckoff=[['4d'], ['2b']] ID 9-1: * 6 2 139 I4/mmm 3.14 4d 2b , vol=124.2 ų 0.817, -3.208, 0.022, 0.000 60.409, 0.583, 8.454, -25.0, 6.4s Accepted solution: spg=139, Wr=4.3781, R2=0.9978, Chi2=0.0444, score=-0.2634, E=-4.4749, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 9 structures have been explored WP #3: spg=139, count=3, dof=0, n_wps=2, wyckoff=[['4c'], ['2a']] ID 10-1: * 6 2 139 I4/mmm 3.14 4c 2a , vol=124.2 ų 0.759, -2.730, 0.065, 0.000 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution: spg=139, Wr=4.3781, R2=0.9978, Chi2=0.0444, score=-0.2634, E=-4.4749, dE=0.0000, Good fit found early: spg=139, R2=0.9978, Chi2=0.0444, dE_global=0.0000. Stopping search after pair 2/130 and 3 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 2m 14.5s 2) Structure inference: 1m 38.6s Total: 3m 53.1s Best solution: spg=139, Wr=4.3781, R2=0.9978, Chi2=0.0444, score=-0.2634, E=-4.4749, dE=0.0000, Return best result in spg=139. Best inferred-SG score observed: -0.2634