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C2N4Si_224
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaC2N4Si
Crystal Systemcubic
Input SG224
Solved SG55
R20.993
Chi20.059
Rwp/Wr8.0607
Statusaccepted
Valid Structures57
Candidates5999
Total Time37m 41.0s
Search Details
Phase 1 SGs160
Phase 2 Pairs2051
Refined Structures15
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
2051 6 38 1127.8 0.1235 897 27 23.954 9.460 4.457 26.749 [Pair 1/2051] vol=126.0 ų, spg=25, dims= 7.720 5.978 2.730: 1 WP choices. WP #1: spg=25, count=1, dof=7, n_wps=7, wyckoff=[['1d', '1a'], ['1c', '1c', '1b', '1b'], ['1d']] ID 1-3: * 7 10 25 Pmm2 1.42 1d 1a 1c 1c 1b 1b 1d , vol=126.0 ų 0.492, -4.326, 0.138, 0.000 ID 2-4: * 7 10 25 Pmm2 1.42 1d 1a 1c 1c 1b 1b 1d , vol=126.0 ų 0.489, -4.331, 0.135, 0.000 ID 3-8: * 7 10 25 Pmm2 1.42 1d 1a 1c 1c 1b 1b 1d , vol=126.0 ų 0.492, -4.326, 0.138, 0.000 ID 4-11: * 7 10 25 Pmm2 1.42 1d 1a 1c 1c 1b 1b 1d , vol=126.0 ų 0.489, -4.331, 0.135, 0.000 [Pair 2/2051] vol=126.0 ų, spg=59, dims= 7.720 5.978 2.730: 1 WP choices. WP #1: spg=59, count=1, dof=7, n_wps=5, wyckoff=[['4e'], ['4e', '2b', '2a'], ['2a']] ID 5-18: * 14 10 59 Pmmn 2.85 4e 4e 2b 2a 2a , vol=126.0 ų 0.449, -4.805, 0.169, 0.073 [Pair 3/2051] vol=172.6 ų, spg=194, dims= 5.460 6.685: 1 WP choices. WP #1: spg=194, count=1, dof=1, n_wps=4, wyckoff=[['4f'], ['6g', '2c'], ['2b']] ID 6-1: * 14 3 194 P63/mmc 2.08 4f 6g 2c 2b , vol=172.6 ų 0.386, -5.435, 0.123, 0.067 ID 7-2: * 14 3 194 P63/mmc 2.08 4f 6g 2c 2b , vol=172.6 ų 0.386, -5.435, 0.123, 0.067 ID 8-3: * 14 3 194 P63/mmc 2.08 4f 6g 2c 2b , vol=172.6 ų 0.320, -4.988, 0.155, 0.057 ID 9-5: * 14 3 194 P63/mmc 2.08 4f 6g 2c 2b , vol=172.6 ų 0.320, -4.988, 0.155, 0.057 [Pair 4/2051] vol=126.0 ų, spg=59, dims= 5.978 7.720 2.730: 1 WP choices. WP #1: spg=59, count=1, dof=7, n_wps=5, wyckoff=[['4e'], ['4e', '2b', '2a'], ['2a']] ID 10-16: * 14 10 59 Pmmn 2.85 4e 4e 2b 2a 2a , vol=126.0 ų 0.685, -5.068, 0.029, 0.076 [Pair 5/2051] vol=176.4 ų, spg=25, dims= 13.378 4.727 2.789: 1 WP choices. WP #1: spg=25, count=1, dof=7, n_wps=7, wyckoff=[['1d', '1a'], ['1c', '1c', '1b', '1b'], ['1d']] ID 11-3: * 7 10 25 Pmm2 1.02 1d 1a 1c 1c 1b 1b 1d , vol=176.4 ų 0.208, -3.945, 0.235, 0.000 ID 12-4: * 7 10 25 Pmm2 1.02 1d 1a 1c 1c 1b 1b 1d , vol=176.4 ų 0.208, -3.945, 0.235, 0.000 ID 13-8: * 7 10 25 Pmm2 1.02 1d 1a 1c 1c 1b 1b 1d , vol=176.4 ų 0.208, -3.945, 0.235, 0.000 ID 14-11: * 7 10 25 Pmm2 1.02 1d 1a 1c 1c 1b 1b 1d , vol=176.4 ų 0.208, -3.945, 0.235, 0.000 [Pair 6/2051] vol=99.6 ų, spg=187, dims= 5.459 3.860: 3 WP choices. WP #1: spg=187, count=1, dof=3, n_wps=4, wyckoff=[['2i'], ['2h', '2g'], ['1b']] WP #2: spg=187, count=1, dof=2, n_wps=5, wyckoff=[['1c', '1b'], ['2h', '2g'], ['1e']] WP #3: spg=187, count=1, dof=2, n_wps=5, wyckoff=[['1d', '1a'], ['2h', '2g'], ['1b']] [Pair 7/2051] vol=126.0 ų, spg=25, dims= 7.720 2.730 5.978: 1 WP choices. WP #1: spg=25, count=1, dof=7, n_wps=7, wyckoff=[['1d', '1a'], ['1c', '1c', '1b', '1b'], ['1d']] ID 15-3: * 7 10 25 Pmm2 1.42 1d 1a 1c 1c 1b 1b 1d , vol=126.0 ų 0.545, -6.835, 0.059, 0.099 ID 16-4: * 7 10 25 Pmm2 1.42 1d 1a 1c 1c 1b 1b 1d , vol=126.0 ų 0.671, -6.463, 0.033, 0.092 ID 17-8: * 7 10 25 Pmm2 1.42 1d 1a 1c 1c 1b 1b 1d , vol=126.0 ų 0.721, -6.718, 0.019, 0.099 64.887, 0.546, 3.820, -25.9, 48.4s ID 18-11: * 7 10 25 Pmm2 1.42 1d 1a 1c 1c 1b 1b 1d , vol=126.0 ų 0.610, -6.444, 0.048, 0.100 ID 19-12: * 7 10 25 Pmm2 1.42 1d 1a 1c 1c 1b 1b 1d , vol=126.0 ų 0.721, -6.714, 0.019, 0.077 65.242, 0.541, 3.862, -26.1, 50.7s ID 20-13: * 7 10 25 Pmm2 1.42 1d 1a 1c 1c 1b 1b 1d , vol=126.0 ų 0.530, -6.420, 0.052, 0.087 ID 21-14: * 7 10 25 Pmm2 1.42 1d 1a 1c 1c 1b 1b 1d , vol=126.0 ų 0.661, -6.508, 0.070, 0.129 ID 22-15: * 7 10 25 Pmm2 1.42 1d 1a 1c 1c 1b 1b 1d , vol=126.0 ų 0.519, -6.670, 0.009, 0.067 ID 23-16: * 7 10 25 Pmm2 1.42 1d 1a 1c 1c 1b 1b 1d , vol=126.0 ų 0.599, -6.530, 0.068, 0.090 ID 24-19: * 7 10 25 Pmm2 1.42 1d 1a 1c 1c 1b 1b 1d , vol=126.0 ų 0.644, -6.967, 0.011, 0.094 ID 25-22: * 7 10 25 Pmm2 1.42 1d 1a 1c 1c 1b 1b 1d , vol=126.0 ų 0.560, -6.964, 0.012, 0.072 ID 26-24: * 7 10 25 Pmm2 1.42 1d 1a 1c 1c 1b 1b 1d , vol=126.0 ų 0.550, -6.705, 0.017, 0.094 ID 27-25: * 7 10 25 Pmm2 1.42 1d 1a 1c 1c 1b 1b 1d , vol=126.0 ų 0.713, -6.864, 0.056, 0.093 67.430, 0.510, 4.125, -27.0, 29.8s ID 28-26: * 7 10 25 Pmm2 1.42 1d 1a 1c 1c 1b 1b 1d , vol=126.0 ų 0.535, -6.428, 0.051, 0.099 ID 29-27: * 7 10 25 Pmm2 1.42 1d 1a 1c 1c 1b 1b 1d , vol=126.0 ų 0.581, -6.599, 0.014, 0.073 ID 30-30: * 7 10 25 Pmm2 1.42 1d 1a 1c 1c 1b 1b 1d , vol=126.0 ų 0.779, -6.817, 0.020, 0.096 57.295, 0.646, 2.978, -22.5, 14.5s ID 31-32: * 7 10 25 Pmm2 1.42 1d 1a 1c 1c 1b 1b 1d , vol=126.0 ų 0.528, -6.680, 0.051, 0.097 ID 32-33: * 7 10 25 Pmm2 1.42 1d 1a 1c 1c 1b 1b 1d , vol=126.0 ų 0.604, -6.577, 0.063, 0.067 ID 33-34: * 7 10 25 Pmm2 1.42 1d 1a 1c 1c 1b 1b 1d , vol=126.0 ų 0.618, -6.435, 0.048, 0.072 [Pair 8/2051] vol=126.0 ų, spg=55, dims= 7.720 5.978 2.730: 1 WP choices. WP #1: spg=55, count=2, dof=6, n_wps=4, wyckoff=[['4h'], ['4h', '4g'], ['2c']] ID 34-3: * 14 9 55 Pbam 2.85 4h 4h 4g 2c , vol=126.0 ų 0.813, -8.166, 0.045, 0.073 8.061, 0.993, 0.059, -1.7, 3.1s [best-energy-ok] ID 35-4: * 14 9 55 Pbam 2.85 4h 4h 4g 2c , vol=126.0 ų 0.745, -7.112, 0.008, 0.074 ID 36-5: * 14 9 55 Pbam 2.85 4h 4h 4g 2c , vol=126.0 ų 0.807, -8.164, 0.070, 0.381 16.823, 0.970, 0.257, -5.3, 4.2s ID 37-6: * 14 9 55 Pbam 2.85 4h 4h 4g 2c , vol=126.0 ų 0.736, -7.096, 0.090, 0.092 ID 38-9: * 14 9 55 Pbam 2.85 4h 4h 4g 2c , vol=126.0 ų 0.687, -7.157, 0.050, 0.093 ID 39-11: * 14 9 55 Pbam 2.85 4h 4h 4g 2c , vol=126.0 ų 0.806, -8.167, 0.062, 0.094 16.878, 0.969, 0.258, -5.3, 3.8s ID 40-12: * 14 9 55 Pbam 2.85 4h 4h 4g 2c , vol=126.0 ų 0.814, -8.166, 0.047, 0.074 9.240, 0.991, 0.077, -2.2, 2.9s ID 41-13: * 14 9 55 Pbam 2.85 4h 4h 4g 2c , vol=126.0 ų 0.718, -7.157, 0.027, 0.078 ID 42-14: * 14 9 55 Pbam 2.85 4h 4h 4g 2c , vol=126.0 ų 0.683, -7.113, 0.005, 0.096 ID 43-15: * 14 9 55 Pbam 2.85 4h 4h 4g 2c , vol=126.0 ų 0.689, -7.113, 0.004, 0.078 ID 44-17: * 14 9 55 Pbam 2.85 4h 4h 4g 2c , vol=126.0 ų 0.578, -7.644, 0.068, 0.062 ID 45-18: * 14 9 55 Pbam 2.85 4h 4h 4g 2c , vol=126.0 ų 0.681, -7.113, 0.005, 0.083 ID 46-19: * 14 9 55 Pbam 2.85 4h 4h 4g 2c , vol=126.0 ų 0.766, -7.108, 0.012, 0.138 ID 47-20: * 14 9 55 Pbam 2.85 4h 4h 4g 2c , vol=126.0 ų 0.809, -8.168, 0.044, 0.098 8.454, 0.992, 0.065, -1.9, 9.2s ID 48-22: * 14 9 55 Pbam 2.85 4h 4h 4g 2c , vol=126.0 ų 0.808, -8.163, 0.073, 0.139 20.055, 0.957, 0.365, -6.7, 4.4s ID 49-24: * 14 9 55 Pbam 2.85 4h 4h 4g 2c , vol=126.0 ų 0.340, -7.191, 0.059, 0.081 ID 50-27: * 14 9 55 Pbam 2.85 4h 4h 4g 2c , vol=126.0 ų 0.695, -7.113, 0.003, 0.092 ID 51-29: * 14 9 55 Pbam 2.85 4h 4h 4g 2c , vol=126.0 ų 0.828, -8.150, 0.067, 0.187 17.088, 0.969, 0.265, -5.4, 4.2s ID 52-30: * 14 9 55 Pbam 2.85 4h 4h 4g 2c , vol=126.0 ų 0.820, -8.162, 0.053, 0.115 10.528, 0.988, 0.101, -2.7, 3.3s ID 53-31: * 14 9 55 Pbam 2.85 4h 4h 4g 2c , vol=126.0 ų 0.350, -7.162, 0.009, 0.131 ID 54-32: * 14 9 55 Pbam 2.85 4h 4h 4g 2c , vol=126.0 ų 0.600, -7.122, 0.021, 0.090 ID 55-33: * 14 9 55 Pbam 2.85 4h 4h 4g 2c , vol=126.0 ų 0.822, -8.161, 0.054, 0.085 10.280, 0.989, 0.096, -2.6, 3.1s ID 56-35: * 14 9 55 Pbam 2.85 4h 4h 4g 2c , vol=126.0 ų 0.819, -8.162, 0.051, 0.231 9.571, 0.990, 0.083, -2.4, 3.1s ID 57-36: * 14 9 55 Pbam 2.85 4h 4h 4g 2c , vol=126.0 ų 0.796, -8.171, 0.041, 0.059 13.883, 0.979, 0.175, -4.1, 2.8s Metrics: Wr=8.0607, R2=0.9930, Chi2=0.0590, score=-1.7466, accepted=True, E=-8.1664, dE=0.0047 Early stop: excellent solution found. Final refinement results: Wr=8.0607, R2=0.9930, Chi2=0.0590 Best structure saved to 0510/cifs/Match_C2N4Si_55.cif Accepted solution: spg=55, Wr=8.0607, R2=0.9930, Chi2=0.0590, score=-1.7466, E=-8.1664, dE=0.0047, Good fit found early: spg=55, R2=0.9930, Chi2=0.0590, dE_global=0.0047. Stopping search after pair 8/2051 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 32.9s 2) Structure inference: 26m 08.1s Total: 37m 41.0s Best solution: spg=55, Wr=8.0607, R2=0.9930, Chi2=0.0590, score=-1.7466, E=-8.1664, dE=0.0047, Return best result in spg=55. Best inferred-SG score observed: -1.7466