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HgPm2Tl_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaHgPm2Tl
Crystal Systemcubic
Input SG225
Solved SG139
R20.999
Chi20.0089
Rwp/Wr3.1106
Statusaccepted
Valid Structures10
Candidates413
Total Time4m 36.0s
Search Details
Phase 1 SGs107
Phase 2 Pairs162
Refined Structures3
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
130 8 194 269.7 0.0263 120 20 3.052 4.491 15.441 131 1 189 308.4 0.1269 24 27 3.162 7.716 5.980 132 8 194 198.8 0.1076 56 23 3.361 5.453 7.720 133 1 154 308.6 0.1303 33 27 3.749 7.720 5.978 134 1 152 308.6 0.1303 33 27 3.749 7.720 5.978 135 2 156 269.7 0.0263 240 20 4.316 4.491 15.441 136 4 164 269.7 0.0263 240 20 4.316 4.491 15.441 137 2 164 431.5 0.1056 48 27 4.915 11.361 3.860 138 3 164 308.6 0.1303 59 27 5.012 7.720 5.978 139 2 156 199.1 0.1254 112 23 5.057 5.457 7.720 140 4 164 199.1 0.1254 112 23 5.057 5.457 7.720 141 2 156 185.8 0.1136 240 13 5.252 3.728 15.441 142 4 164 185.8 0.1136 240 13 5.252 3.728 15.441 143 2 191 630.1 0.0496 78 28 5.694 13.731 3.859 144 7 186 269.7 0.0263 420 20 5.709 4.491 15.441 145 6 194 430.5 0.0424 210 20 6.171 4.763 21.913 146 2 164 630.1 0.0496 94 28 6.251 13.731 3.859 147 7 186 198.8 0.1076 196 23 6.288 5.453 7.720 148 1 167 1388.3 0.1165 38 16 6.357 10.606 14.250 149 6 194 411.1 0.0611 150 27 6.813 5.545 15.441 150 2 164 398.2 0.0555 176 27 6.989 6.301 11.581 151 2 164 430.5 0.0424 336 20 7.806 4.763 21.913 152 6 194 424.1 0.0819 300 16 8.575 3.986 30.827 153 2 164 411.1 0.0611 240 27 8.618 5.545 15.441 154 3 156 308.6 0.1303 180 27 8.755 7.720 5.978 155 1 160 1041.4 0.1547 88 15 9.105 12.028 8.312 156 1 146 960.1 0.1199 152 13 9.706 6.437 26.751 157 2 164 950.3 0.0422 184 26 9.718 17.829 3.452 158 2 164 881.2 0.0564 184 26 10.506 17.829 3.201 159 1 146 1041.4 0.1547 128 15 10.981 12.028 8.312 160 5 166 1041.4 0.1547 132 15 11.151 12.028 8.312 161 1 160 960.1 0.1199 220 13 11.676 6.437 26.751 162 5 166 960.1 0.1199 264 13 12.791 6.437 26.751 [Pair 1/162] vol=459.7 ų, spg=225, dims= 7.718: 1 WP choices. WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['8c'], ['4a']] ID 1-1: * 16 1 225 Fm-3m 10.04 4b 8c 4a , vol=459.7 ų 0.987, -3.468, 0.001, 0.000 3.111, 0.999, 0.009, 0.3, 8.9s [best-energy-ok] Metrics: Wr=3.1106, R2=0.9990, Chi2=0.0089, score=0.2525, accepted=True, E=-3.4677, dE=0.0000 Final refinement results: Wr=3.1106, R2=0.9990, Chi2=0.0089 Best structure saved to 0510/cifs/Match_HgPm2Tl_225.cif Accepted solution: spg=225, Wr=3.1106, R2=0.9990, Chi2=0.0089, score=0.2525, E=-3.4677, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 1 structures have been explored [Pair 2/162] vol=459.7 ų, spg=216, dims= 7.718: 1 WP choices. WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4d'], ['4c', '4a'], ['4b']] ID 2-1: * 16 1 216 F-43m 10.04 4d 4c 4a 4b , vol=459.7 ų 0.986, -3.225, 0.011, 0.000 4.937, 0.998, 0.022, -0.5, 1.7s [Pair 3/162] vol=187.7 ų, spg=139, dims= 7.718 3.151: 2 WP choices. WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['4e'], ['2b']] WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['4d'], ['2a']] [Pair 4/162] vol=187.7 ų, spg=119, dims= 7.718 3.151: 3 WP choices. WP #1: spg=119, count=7, dof=1, n_wps=3, wyckoff=[['2a'], ['4e'], ['2d']] WP #2: spg=119, count=7, dof=1, n_wps=3, wyckoff=[['2d'], ['4e'], ['2a']] WP #3: spg=119, count=1, dof=0, n_wps=4, wyckoff=[['2a'], ['2c', '2b'], ['2d']] [Pair 5/162] vol=229.9 ų, spg=139, dims= 7.718 3.859: 2 WP choices. WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['4e'], ['2b']] WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['4d'], ['2a']] ID 3-1: * 8 2 139 I4/mmm 10.04 2b 4d 2a , vol=229.9 ų 0.379, 2.659, 0.245, 0.000 [Pair 6/162] vol=187.8 ų, spg=191, dims= 6.301 5.461: 2 WP choices. WP #1: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['1b', '1a'], ['4h'], ['2c']] WP #2: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['2c'], ['4h'], ['1b', '1a']] ID 4-1: * 8 3 191 P6/mmm 12.29 2c 4h 1b 1a , vol=187.8 ų 0.186, -0.492, 0.146, 0.014 ID 5-3: * 8 3 191 P6/mmm 12.29 2c 4h 1b 1a , vol=187.8 ų 0.312, 2.266, 0.100, 0.408 ID 6-4: * 8 3 191 P6/mmm 12.29 2c 4h 1b 1a , vol=187.8 ų 0.312, 2.266, 0.100, 0.408 ID 7-5: * 8 3 191 P6/mmm 12.29 2c 4h 1b 1a , vol=187.8 ų 0.186, -0.492, 0.146, 0.014 [Pair 7/162] vol=187.7 ų, spg=107, dims= 7.718 3.151: 1 WP choices. WP #1: spg=107, count=1, dof=4, n_wps=4, wyckoff=[['2a'], ['2a', '2a'], ['2a']] [Pair 8/162] vol=205.6 ų, spg=139, dims= 7.718 3.452: 2 WP choices. WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['4e'], ['2b']] WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['4d'], ['2a']] [Pair 9/162] vol=229.9 ų, spg=139, dims= 5.457 7.720: 2 WP choices. WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['4e'], ['2b']] ID 8-3: * 8 3 139 I4/mmm 10.04 2a 4e 2b , vol=229.9 ų 0.441, 2.259, 0.231, 0.147 ID 9-4: * 8 3 139 I4/mmm 10.04 2a 4e 2b , vol=229.9 ų 0.441, 2.259, 0.231, 0.147 WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['4d'], ['2a']] ID 10-1: * 8 2 139 I4/mmm 10.04 2b 4d 2a , vol=229.9 ų 0.986, -3.468, 0.001, 0.000 11.150, 0.987, 0.114, -3.0, 2.0s [best-energy-ok] Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=11.1504, R2=0.9875, Chi2=0.1138, score=-3.0018, accepted=True, E=-3.4677, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=11.1504, R2=0.9875, Chi2=0.1138 Best structure saved to 0510/cifs/Match_HgPm2Tl_139.cif Accepted solution: spg=139, Wr=11.1504, R2=0.9875, Chi2=0.1138, score=-3.0018, E=-3.4677, dE=0.0000, Good fit found early: spg=139, R2=0.9875, Chi2=0.1138, dE_global=0.0000. Stopping search after pair 9/162 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 3m 23.4s 2) Structure inference: 1m 12.6s Total: 4m 36.0s Best solution: spg=225, Wr=3.1106, R2=0.9990, Chi2=0.0089, score=0.2525, E=-3.4677, dE=0.0000, Return best result in spg=225. Best inferred-SG score observed: 0.2525