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Cu2Si2Sm_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCu2Si2Sm
Crystal Systemtetragonal
Input SG139
Solved SG69
R20.9983
Chi20.0219
Rwp/Wr3.9889
Statusaccepted
Valid Structures10
Candidates269
Total Time8m 27.0s
Search Details
Phase 1 SGs160
Phase 2 Pairs116
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
65 5 62 323.9 0.0003 304 0 0.057 5.694 5.695 9.988 66 5 62 323.9 0.0003 304 0 0.057 9.988 5.694 5.695 67 10 63 323.9 0.0003 340 0 0.060 5.694 9.988 5.695 68 3 131 161.9 0.0003 44 15 0.061 4.026 9.988 69 2 115 161.9 0.0003 62 15 0.073 4.026 9.988 70 2 129 161.9 0.0003 63 15 0.074 4.026 9.988 71 2 123 161.9 0.0003 72 15 0.079 4.026 9.988 72 1 86 323.9 0.0002 38 15 0.080 5.694 9.988 73 2 139 647.7 0.0003 30 9 0.080 5.694 19.976 74 1 141 647.7 0.0003 48 9 0.101 5.694 19.976 75 1 86 323.9 0.0003 54 17 0.102 4.026 19.976 76 2 127 323.9 0.0002 66 15 0.105 5.694 9.988 77 1 96 323.9 0.0003 58 17 0.106 4.026 19.976 78 1 92 323.9 0.0003 58 17 0.106 4.026 19.976 79 1 140 647.7 0.0003 53 9 0.107 5.694 19.976 80 1 122 647.7 0.0003 63 9 0.116 5.694 19.976 81 2 99 161.9 0.0003 162 15 0.118 4.026 9.988 82 2 115 323.9 0.0002 94 15 0.126 5.694 9.988 83 2 137 323.9 0.0003 92 17 0.133 4.026 19.976 84 1 135 647.7 0.0002 50 19 0.145 5.694 19.976 85 2 129 323.9 0.0002 126 15 0.145 5.694 9.988 86 1 135 647.7 0.0002 80 12 0.148 8.053 9.988 87 6 136 323.9 0.0002 154 15 0.161 5.694 9.988 88 2 115 323.9 0.0003 146 17 0.168 4.026 19.976 89 1 142 1295.5 0.0002 70 11 0.188 8.053 19.976 90 2 105 323.9 0.0003 222 17 0.207 4.026 19.976 91 1 137 647.7 0.0002 85 24 0.211 8.053 9.988 92 1 137 647.7 0.0002 120 19 0.224 5.694 19.976 93 2 129 323.9 0.0003 266 17 0.227 4.026 19.976 94 1 64 1295.5 0.0004 153 9 0.301 19.976 8.050 8.056 95 1 64 1295.5 0.0004 175 9 0.322 8.050 8.056 19.976 96 1 64 1295.5 0.0004 197 9 0.342 8.050 19.976 8.056 97 2 141 1295.5 0.0002 254 11 0.358 8.053 19.976 98 4 63 972.3 0.0008 414 7 0.503 17.094 5.694 9.988 99 4 63 972.3 0.0008 462 7 0.531 17.094 9.988 5.694 100 4 63 972.3 0.0008 510 7 0.558 9.988 5.694 17.094 101 4 63 972.3 0.0008 606 7 0.608 5.694 9.988 17.094 102 4 63 972.3 0.0008 654 7 0.632 9.988 17.094 5.694 103 4 63 972.3 0.0008 702 7 0.654 5.694 17.094 9.988 104 4 63 972.8 0.0041 414 4 0.781 29.988 5.697 5.694 105 4 63 972.8 0.0041 702 4 1.017 5.694 5.697 29.988 106 1 96 332.9 0.0913 45 18 1.018 5.694 10.266 107 1 92 332.9 0.0913 45 18 1.018 5.694 10.266 108 4 63 972.8 0.0041 990 4 1.207 5.697 29.988 5.694 109 1 176 486.6 0.1239 50 15 1.345 5.767 16.896 110 1 64 1291.2 0.0548 147 7 1.916 19.497 5.694 11.630 111 1 64 1291.2 0.0548 159 7 1.993 19.497 11.630 5.694 112 1 64 1291.2 0.0548 163 7 2.018 11.630 5.694 19.497 113 1 64 1291.2 0.0548 187 7 2.161 5.694 11.630 19.497 114 1 64 1291.2 0.0548 191 7 2.184 11.630 19.497 5.694 115 1 64 1291.2 0.0548 203 7 2.252 5.694 19.497 11.630 116 2 164 648.4 0.0333 480 18 3.099 5.767 22.513 [Pair 1/116] vol=323.9 ų, spg=69, dims= 5.694 9.988 5.695: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['8i'], ['4a']] WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['8f'], ['4a']] ID 1-1: * 20 4 69 Fmmm 6.84 8i 8f 4a , vol=323.9 ų 0.794, -3.170, 0.140, 0.074 62.122, 0.598, 5.306, -25.0, 22.3s [best-energy-ok] ID 2-5: * 20 4 69 Fmmm 6.84 8i 8f 4a , vol=323.9 ų 0.794, -3.170, 0.140, 0.074 62.122, 0.598, 5.306, -25.0, 14.2s Metrics: Wr=62.1222, R2=0.5982, Chi2=5.3064, score=-25.0129, accepted=False, E=-3.1703, dE=0.0000 Final refinement results: Wr=62.1222, R2=0.5982, Chi2=5.3064 Best structure saved to 0510/cifs/Match_Cu2Si2Sm_69.cif [Pair 2/116] vol=323.9 ų, spg=69, dims= 9.988 5.694 5.695: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['8i'], ['4a']] WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['8f'], ['4a']] ID 3-1: * 20 4 69 Fmmm 6.84 8i 8f 4a , vol=323.9 ų 0.794, -3.170, 0.140, 0.074 62.122, 0.598, 5.306, -25.0, 14.3s [best-energy-ok] ID 4-5: * 20 4 69 Fmmm 6.84 8i 8f 4a , vol=323.9 ų 0.794, -3.170, 0.140, 0.074 62.122, 0.598, 5.306, -25.0, 14.5s Metrics: Wr=62.1222, R2=0.5982, Chi2=5.3064, score=-25.0129, accepted=False, E=-3.1703, dE=0.0000 Final refinement results: Wr=62.1222, R2=0.5982, Chi2=5.3064 Best structure saved to 0510/cifs/Match_Cu2Si2Sm_69.cif [Pair 3/116] vol=323.9 ų, spg=69, dims= 5.694 5.695 9.988: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['8i'], ['4a']] ID 5-1: * 20 4 69 Fmmm 6.84 8f 8i 4a , vol=323.9 ų 0.979, -5.349, 0.002, 0.009 3.989, 0.998, 0.022, -0.1, 2.0s [best-energy-ok] ID 6-5: * 20 4 69 Fmmm 6.84 8f 8i 4a , vol=323.9 ų 0.979, -5.348, 0.002, 0.085 3.995, 0.998, 0.022, -0.1, 2.3s ID 7-8: * 20 4 69 Fmmm 6.84 8f 8i 4a , vol=323.9 ų 0.979, -5.348, 0.002, 0.085 3.995, 0.998, 0.022, -0.1, 1.9s ID 8-9: * 20 4 69 Fmmm 6.84 8f 8i 4a , vol=323.9 ų 0.979, -5.349, 0.002, 0.009 3.989, 0.998, 0.022, -0.1, 2.1s [best-energy-ok] Metrics: Wr=3.9889, R2=0.9983, Chi2=0.0219, score=-0.1024, accepted=True, E=-5.3486, dE=0.0000 Final refinement results: Wr=3.9889, R2=0.9983, Chi2=0.0219 Best structure saved to 0510/cifs/Match_Cu2Si2Sm_69.cif Accepted solution: spg=69, Wr=3.9889, R2=0.9983, Chi2=0.0219, score=-0.1024, E=-5.3486, dE=0.0000, Good fit found for spg=69, but skipping early stop because only 8 structures have been explored WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['8f'], ['4a']] ID 9-1: * 20 4 69 Fmmm 6.84 8i 8f 4a , vol=323.9 ų 0.862, -5.189, 0.020, 0.009 57.703, 0.653, 4.578, -23.0, 1.6s ID 10-5: * 20 4 69 Fmmm 6.84 8i 8f 4a , vol=323.9 ų 0.863, -5.188, 0.020, 0.091 57.268, 0.659, 4.509, -22.8, 2.3s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution: spg=69, Wr=3.9889, R2=0.9983, Chi2=0.0219, score=-0.1024, E=-5.3486, dE=0.0000, Good fit found early: spg=69, R2=0.9983, Chi2=0.0219, dE_global=0.0000. Stopping search after pair 3/116 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 45.0s 2) Structure inference: 2m 42.0s Total: 8m 27.0s Best solution: spg=69, Wr=3.9889, R2=0.9983, Chi2=0.0219, score=-0.1024, E=-5.3486, dE=0.0000, Return best result in spg=69. Best inferred-SG score observed: -0.1024