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LuSe2_129
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLuSe2
Crystal Systemtetragonal
Input SG129
Solved SG31
R20.9988
Chi20.0291
Rwp/Wr3.3287
Statusaccepted
Valid Structures40
Candidates1709
Total Time24m 21.0s
Search Details
Phase 1 SGs160
Phase 2 Pairs1018
Refined Structures32
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
992 3 58 1102.2 0.0318 796 15 4.645 8.510 31.355 4.131 993 3 58 1102.2 0.0318 796 15 4.645 31.355 8.510 4.131 994 3 62 1102.2 0.0128 1065 24 4.665 31.355 4.131 8.510 995 2 58 1298.9 0.0430 370 23 4.753 8.191 18.174 8.726 996 2 58 1298.9 0.0430 370 23 4.753 18.174 8.191 8.726 997 2 58 1298.9 0.0430 370 23 4.753 18.174 8.726 8.191 998 2 58 1298.9 0.0430 370 23 4.753 8.726 18.174 8.191 999 3 51 1102.2 0.0139 838 30 4.767 8.510 4.131 31.355 1000 3 62 1173.7 0.0301 672 19 4.819 10.078 8.041 14.484 1001 3 62 1077.1 0.0296 753 19 4.857 6.199 8.191 21.214 1002 3 62 1102.2 0.0140 1065 25 4.931 8.510 4.131 31.355 1003 3 62 1343.4 0.0151 915 23 4.996 5.823 8.191 28.165 1004 3 62 1077.1 0.0296 801 19 5.009 8.191 6.199 21.214 1005 3 51 1161.0 0.0490 488 20 5.087 16.189 8.191 8.755 1006 3 51 1018.9 0.0636 424 22 5.158 13.810 12.627 5.843 1007 3 58 1095.8 0.0432 592 20 5.176 5.461 23.303 8.611 1008 3 58 1095.8 0.0432 592 20 5.176 23.303 5.461 8.611 1009 3 62 1343.4 0.0151 987 23 5.189 28.165 5.823 8.191 1010 3 62 1343.4 0.0151 987 23 5.189 8.191 5.823 28.165 1011 3 58 1095.8 0.0432 640 20 5.382 23.303 8.611 5.461 1012 3 58 1095.8 0.0432 640 20 5.382 8.611 23.303 5.461 1013 3 51 1161.0 0.0490 552 20 5.410 8.755 8.191 16.189 1014 3 51 1095.8 0.0432 664 20 5.482 5.461 8.611 23.303 1015 3 51 1095.8 0.0432 673 20 5.519 8.611 5.461 23.303 1016 3 51 1018.9 0.0636 488 22 5.533 5.843 12.627 13.810 1017 3 62 1095.8 0.0432 780 20 5.942 5.461 8.611 23.303 1018 3 62 1095.8 0.0432 852 20 6.210 8.611 5.461 23.303 [Pair 1/1018] vol=132.9 ų, spg=51, dims= 4.029 8.191 4.027: 2 WP choices. WP #1: spg=51, count=2, dof=3, n_wps=3, wyckoff=[['2f'], ['2f', '2e']] WP #2: spg=51, count=1, dof=2, n_wps=3, wyckoff=[['2a'], ['2f', '2e']] [Pair 2/1018] vol=132.9 ų, spg=26, dims= 8.191 4.027 4.029: 1 WP choices. WP #1: spg=26, count=1, dof=6, n_wps=3, wyckoff=[['2a'], ['2b', '2a']] [Pair 3/1018] vol=132.9 ų, spg=25, dims= 4.029 8.191 4.027: 1 WP choices. WP #1: spg=25, count=1, dof=6, n_wps=5, wyckoff=[['1c', '1b'], ['2h', '1b', '1a']] ID 1-3: * 6 9 25 Pmm2 8.32 1c 1b 2h 1b 1a , vol=132.9 ų 0.818, -3.666, 0.196, 0.100 59.695, 0.628, 9.357, -24.8, 20.5s [best-energy-ok] ID 2-4: * 6 9 25 Pmm2 8.32 1c 1b 2h 1b 1a , vol=132.9 ų 0.823, -3.662, 0.194, 0.086 58.585, 0.642, 9.012, -24.3, 16.6s [best-energy-ok] ID 3-6: * 6 9 25 Pmm2 8.32 1c 1b 2h 1b 1a , vol=132.9 ų 0.825, -3.662, 0.193, 0.077 58.415, 0.644, 8.960, -24.2, 16.9s [best-energy-ok] ID 4-8: * 6 9 25 Pmm2 8.32 1c 1b 2h 1b 1a , vol=132.9 ų 0.821, -3.664, 0.195, 0.081 59.005, 0.637, 9.142, -24.5, 17.3s ID 5-9: * 6 9 25 Pmm2 8.32 1c 1b 2h 1b 1a , vol=132.9 ų 0.838, -3.637, 0.195, 0.403 59.636, 0.629, 9.339, -24.8, 20.6s ID 6-12: * 6 9 25 Pmm2 8.32 1c 1b 2h 1b 1a , vol=132.9 ų 0.818, -3.666, 0.196, 0.082 59.436, 0.631, 9.276, -24.7, 18.5s ID 7-15: * 6 9 25 Pmm2 8.32 1c 1b 2h 1b 1a , vol=132.9 ų 0.832, -3.657, 0.193, 0.140 57.762, 0.652, 8.761, -23.9, 23.6s [best-energy-ok] ID 8-18: * 6 9 25 Pmm2 8.32 1c 1b 2h 1b 1a , vol=132.9 ų 0.818, -3.666, 0.196, 0.082 59.436, 0.631, 9.276, -24.7, 18.1s ID 9-20: * 6 9 25 Pmm2 8.32 1c 1b 2h 1b 1a , vol=132.9 ų 0.822, -3.664, 0.192, 0.097 58.849, 0.639, 9.094, -24.4, 17.4s ID 10-22: * 6 9 25 Pmm2 8.32 1c 1b 2h 1b 1a , vol=132.9 ų 0.830, -3.658, 0.193, 0.115 57.918, 0.650, 8.808, -24.0, 11.7s ID 11-23: * 6 9 25 Pmm2 8.32 1c 1b 2h 1b 1a , vol=132.9 ų 0.821, -3.665, 0.193, 0.074 59.090, 0.636, 9.168, -24.5, 15.1s ID 12-25: * 6 9 25 Pmm2 8.32 1c 1b 2h 1b 1a , vol=132.9 ų 0.820, -3.665, 0.195, 0.070 59.005, 0.637, 9.142, -24.5, 15.2s ID 13-26: * 6 9 25 Pmm2 8.32 1c 1b 2h 1b 1a , vol=132.9 ų 0.827, -3.660, 0.193, 0.090 58.183, 0.647, 8.889, -24.1, 18.1s ID 14-28: * 6 9 25 Pmm2 8.32 1c 1b 2h 1b 1a , vol=132.9 ų 0.823, -3.664, 0.195, 0.085 58.758, 0.640, 9.066, -24.4, 14.6s Metrics: Wr=57.7623, R2=0.6518, Chi2=8.7610, score=-23.8794, accepted=False, E=-3.6572, dE=0.0092 Final refinement results: Wr=57.7623, R2=0.6518, Chi2=8.7610 Best structure saved to 0510/cifs/Match_LuSe2_25.cif [Pair 4/1018] vol=132.9 ų, spg=31, dims= 4.029 8.191 4.027: 1 WP choices. WP #1: spg=31, count=1, dof=6, n_wps=3, wyckoff=[['2a'], ['2a', '2a']] ID 15-1: * 6 9 31 Pmn21 8.32 2a 2a 2a , vol=132.9 ų 0.988, -5.314, 0.004, 0.093 3.332, 0.999, 0.029, 0.2, 3.5s [best-energy-ok] ID 16-5: * 6 9 31 Pmn21 8.32 2a 2a 2a , vol=132.9 ų 0.834, -3.721, 0.133, 0.130 54.275, 0.693, 7.735, -22.2, 17.0s ID 17-7: * 6 9 31 Pmn21 8.32 2a 2a 2a , vol=132.9 ų 0.819, -3.724, 0.133, 0.098 57.252, 0.658, 8.607, -23.6, 21.9s ID 18-9: * 6 9 31 Pmn21 8.32 2a 2a 2a , vol=132.9 ų 0.547, -4.471, 0.112, 0.082 ID 19-10: * 6 9 31 Pmn21 8.32 2a 2a 2a , vol=132.9 ų 0.577, -4.471, 0.107, 0.090 ID 20-11: * 6 9 31 Pmn21 8.32 2a 2a 2a , vol=132.9 ų 0.989, -5.314, 0.004, 0.096 3.329, 0.999, 0.029, 0.2, 4.7s [best-energy-ok] ID 21-12: * 6 9 31 Pmn21 8.32 2a 2a 2a , vol=132.9 ų 0.989, -5.314, 0.004, 0.097 3.331, 0.999, 0.029, 0.2, 5.4s ID 22-14: * 6 9 31 Pmn21 8.32 2a 2a 2a , vol=132.9 ų 0.556, -4.472, 0.115, 0.086 ID 23-15: * 6 9 31 Pmn21 8.32 2a 2a 2a , vol=132.9 ų 0.565, -4.472, 0.111, 0.066 ID 24-16: * 6 9 31 Pmn21 8.32 2a 2a 2a , vol=132.9 ų 0.989, -5.314, 0.004, 0.089 3.336, 0.999, 0.029, 0.2, 4.0s ID 25-18: * 6 9 31 Pmn21 8.32 2a 2a 2a , vol=132.9 ų 0.989, -5.314, 0.004, 0.092 3.331, 0.999, 0.029, 0.2, 4.1s ID 26-20: * 6 9 31 Pmn21 8.32 2a 2a 2a , vol=132.9 ų 0.710, -4.950, 0.003, 0.085 77.577, 0.372, 15.803, -33.6, 1.9s ID 27-21: * 6 9 31 Pmn21 8.32 2a 2a 2a , vol=132.9 ų 0.989, -5.315, 0.004, 0.073 3.336, 0.999, 0.029, 0.2, 3.6s ID 28-22: * 6 9 31 Pmn21 8.32 2a 2a 2a , vol=132.9 ų 0.835, -3.720, 0.133, 0.126 53.535, 0.701, 7.525, -21.9, 11.6s ID 29-23: * 6 9 31 Pmn21 8.32 2a 2a 2a , vol=132.9 ų 0.784, -4.841, 0.085, 0.075 56.991, 0.661, 8.529, -23.5, 17.5s ID 30-24: * 6 9 31 Pmn21 8.32 2a 2a 2a , vol=132.9 ų 0.989, -5.314, 0.004, 0.075 3.354, 0.999, 0.030, 0.2, 3.2s ID 31-25: * 6 9 31 Pmn21 8.32 2a 2a 2a , vol=132.9 ų 0.989, -5.314, 0.004, 0.075 3.333, 0.999, 0.029, 0.2, 3.3s ID 32-27: * 6 9 31 Pmn21 8.32 2a 2a 2a , vol=132.9 ų 0.783, -4.841, 0.084, 0.067 56.913, 0.662, 8.505, -23.5, 17.4s ID 33-29: * 6 9 31 Pmn21 8.32 2a 2a 2a , vol=132.9 ų 0.541, -4.472, 0.118, 0.096 ID 34-30: * 6 9 31 Pmn21 8.32 2a 2a 2a , vol=132.9 ų 0.988, -5.315, 0.004, 0.091 3.341, 0.999, 0.029, 0.2, 3.1s ID 35-31: * 6 9 31 Pmn21 8.32 2a 2a 2a , vol=132.9 ų 0.989, -5.314, 0.004, 0.099 3.337, 0.999, 0.029, 0.2, 3.4s ID 36-32: * 6 9 31 Pmn21 8.32 2a 2a 2a , vol=132.9 ų 0.784, -4.841, 0.085, 0.075 56.991, 0.661, 8.529, -23.5, 26.7s ID 37-33: * 6 9 31 Pmn21 8.32 2a 2a 2a , vol=132.9 ų 0.571, -4.472, 0.109, 0.072 ID 38-34: * 6 9 31 Pmn21 8.32 2a 2a 2a , vol=132.9 ų 0.581, -4.970, 0.062, 0.360 ID 39-35: * 6 9 31 Pmn21 8.32 2a 2a 2a , vol=132.9 ų 0.989, -5.315, 0.004, 0.077 3.333, 0.999, 0.029, 0.2, 3.1s ID 40-36: * 6 9 31 Pmn21 8.32 2a 2a 2a , vol=132.9 ų 0.728, -3.595, 0.142, 0.090 Metrics: Wr=3.3287, R2=0.9988, Chi2=0.0291, score=0.1610, accepted=True, E=-5.3144, dE=0.0003 Early stop: excellent solution found. Final refinement results: Wr=3.3287, R2=0.9988, Chi2=0.0291 Best structure saved to 0510/cifs/Match_LuSe2_31.cif Accepted solution: spg=31, Wr=3.3287, R2=0.9988, Chi2=0.0291, score=0.1610, E=-5.3144, dE=0.0003, Good fit found early: spg=31, R2=0.9988, Chi2=0.0291, dE_global=0.0003. Stopping search after pair 4/1018 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 29.5s 2) Structure inference: 11m 51.5s Total: 24m 21.0s Best solution: spg=31, Wr=3.3287, R2=0.9988, Chi2=0.0291, score=0.1610, E=-5.3144, dE=0.0003, Return best result in spg=31. Best inferred-SG score observed: 0.1610