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Cu3Si_194
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCu3Si
Crystal Systemhexagonal
Input SG194
Solved SG25
R20.9973
Chi20.0263
Rwp/Wr5.093
Statusaccepted
Valid Structures47
Candidates874
Total Time20m 41.5s
Search Details
Phase 1 SGs160
Phase 2 Pairs637
Refined Structures22
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Metrics: Wr=72.4950, R2=0.4619, Chi2=5.3236, score=-29.3699, accepted=False, E=-4.3292, dE=0.0000 Final refinement results: Wr=72.4950, R2=0.4619, Chi2=5.3236 Best structure saved to 0510/cifs/Match_Cu3Si_47.cif WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']] [Pair 4/637] vol=47.9 ų, spg=47, dims= 2.604 4.079 4.512: 2 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']] ID 3-3: * 4 4 47 Pmmm 7.58 2t 1c 1a , vol=47.9 ų 0.701, -4.329, 0.032, 0.086 72.495, 0.462, 5.324, -29.4, 4.6s [best-energy-ok] ID 4-4: * 4 4 47 Pmmm 7.58 2t 1c 1a , vol=47.9 ų 0.701, -4.329, 0.032, 0.086 72.495, 0.462, 5.324, -29.4, 4.5s Metrics: Wr=72.4950, R2=0.4619, Chi2=5.3236, score=-29.3699, accepted=False, E=-4.3292, dE=0.0000 Final refinement results: Wr=72.4950, R2=0.4619, Chi2=5.3236 Best structure saved to 0510/cifs/Match_Cu3Si_47.cif WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']] ID 5-3: * 4 4 47 Pmmm 7.58 2r 1c 1a , vol=47.9 ų 0.649, -4.131, 0.137, 0.053 ID 6-4: * 4 4 47 Pmmm 7.58 2r 1c 1a , vol=47.9 ų 0.649, -4.131, 0.137, 0.053 [Pair 5/637] vol=47.9 ų, spg=47, dims= 2.604 4.512 4.079: 2 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']] ID 7-3: * 4 4 47 Pmmm 7.58 2t 1c 1a , vol=47.9 ų 0.332, -3.918, 0.128, 0.016 ID 8-4: * 4 4 47 Pmmm 7.58 2t 1c 1a , vol=47.9 ų 0.332, -3.918, 0.128, 0.016 WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']] ID 9-3: * 4 4 47 Pmmm 7.58 2r 1c 1a , vol=47.9 ų 0.309, -3.837, 0.184, 0.080 ID 10-4: * 4 4 47 Pmmm 7.58 2r 1c 1a , vol=47.9 ų 0.309, -3.837, 0.184, 0.080 [Pair 6/637] vol=47.9 ų, spg=47, dims= 4.512 2.604 4.079: 2 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']] ID 11-3: * 4 4 47 Pmmm 7.58 2t 1c 1a , vol=47.9 ų 0.332, -3.918, 0.128, 0.016 ID 12-4: * 4 4 47 Pmmm 7.58 2t 1c 1a , vol=47.9 ų 0.332, -3.918, 0.128, 0.016 WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']] [Pair 7/637] vol=47.9 ų, spg=25, dims= 4.079 4.512 2.604: 1 WP choices. WP #1: spg=25, count=7, dof=4, n_wps=4, wyckoff=[['1d', '1b', '1a'], ['1c']] ID 13-1: * 4 7 25 Pmm2 7.58 1d 1b 1a 1c , vol=47.9 ų 0.557, -4.006, 0.115, 0.000 ID 14-2: * 4 7 25 Pmm2 7.58 1d 1b 1a 1c , vol=47.9 ų 0.364, -4.154, 0.080, 0.000 ID 15-3: * 4 7 25 Pmm2 7.58 1d 1b 1a 1c , vol=47.9 ų 0.955, -4.374, 0.017, 0.000 17.470, 0.969, 0.309, -5.6, 33.4s [best-energy-ok] ID 16-4: * 4 7 25 Pmm2 7.58 1d 1b 1a 1c , vol=47.9 ų 0.607, -3.938, 0.107, 0.000 ID 17-5: * 4 7 25 Pmm2 7.58 1d 1b 1a 1c , vol=47.9 ų 0.419, -3.679, 0.190, 0.000 ID 18-6: * 4 7 25 Pmm2 7.58 1d 1b 1a 1c , vol=47.9 ų 0.955, -4.374, 0.017, 0.000 17.470, 0.969, 0.309, -5.6, 32.4s ID 19-7: * 4 7 25 Pmm2 7.58 1d 1b 1a 1c , vol=47.9 ų 0.364, -4.154, 0.080, 0.000 ID 20-8: * 4 7 25 Pmm2 7.58 1d 1b 1a 1c , vol=47.9 ų 0.556, -3.988, 0.116, 0.000 Metrics: Wr=17.4701, R2=0.9687, Chi2=0.3092, score=-5.5968, accepted=False, E=-4.3742, dE=0.0000 Final refinement results: Wr=17.4701, R2=0.9687, Chi2=0.3092 Best structure saved to 0510/cifs/Match_Cu3Si_25.cif [Pair 8/637] vol=95.8 ų, spg=193, dims= 5.209 4.079: 1 WP choices. WP #1: spg=193, count=8, dof=1, n_wps=2, wyckoff=[['6g'], ['2b']] ID 21-1: * 8 3 193 P63/mcm 7.58 6g 2b , vol=95.8 ų 0.288, -4.070, 0.100, 0.088 ID 22-3: * 8 3 193 P63/mcm 7.58 6g 2b , vol=95.8 ų 0.302, -4.066, 0.092, 0.325 ID 23-4: * 8 3 193 P63/mcm 7.58 6g 2b , vol=95.8 ų 0.302, -4.066, 0.092, 0.325 ID 24-5: * 8 3 193 P63/mcm 7.58 6g 2b , vol=95.8 ų 0.288, -4.070, 0.100, 0.088 [Pair 9/637] vol=95.8 ų, spg=182, dims= 5.209 4.079: 1 WP choices. WP #1: spg=182, count=1, dof=1, n_wps=2, wyckoff=[['6g'], ['2d']] ID 25-1: * 8 3 182 P6322 7.58 6g 2d , vol=95.8 ų 0.273, -4.123, 0.172, 0.041 ID 26-3: * 8 3 182 P6322 7.58 6g 2d , vol=95.8 ų 0.273, -4.123, 0.173, 0.077 ID 27-4: * 8 3 182 P6322 7.58 6g 2d , vol=95.8 ų 0.273, -4.123, 0.173, 0.077 ID 28-5: * 8 3 182 P6322 7.58 6g 2d , vol=95.8 ų 0.273, -4.123, 0.172, 0.041 [Pair 10/637] vol=100.1 ų, spg=21, dims= 2.720 9.022 4.079: 1 WP choices. WP #1: spg=21, count=1, dof=1, n_wps=3, wyckoff=[['4k', '2d'], ['2b']] ID 29-2: * 8 4 21 C222 7.26 4k 2d 2b , vol=100.1 ų 0.401, 0.055, 0.190, 0.000 ID 30-3: * 8 4 21 C222 7.26 4k 2d 2b , vol=100.1 ų 0.248, -4.367, 0.005, 0.073 ID 31-4: * 8 4 21 C222 7.26 4k 2d 2b , vol=100.1 ų 0.248, -4.367, 0.005, 0.073 [Pair 11/637] vol=47.9 ų, spg=25, dims= 4.079 2.604 4.512: 1 WP choices. WP #1: spg=25, count=7, dof=4, n_wps=4, wyckoff=[['1d', '1b', '1a'], ['1c']] ID 32-1: * 4 7 25 Pmm2 7.58 1d 1b 1a 1c , vol=47.9 ų 0.972, -4.444, 0.003, 0.071 5.164, 0.997, 0.027, -0.6, 2.2s [best-energy-ok] ID 33-2: * 4 7 25 Pmm2 7.58 1d 1b 1a 1c , vol=47.9 ų 0.972, -4.444, 0.003, 0.061 5.109, 0.997, 0.026, -0.6, 2.6s [best-energy-ok] ID 34-3: * 4 7 25 Pmm2 7.58 1d 1b 1a 1c , vol=47.9 ų 0.955, -4.374, 0.018, 0.099 16.367, 0.973, 0.271, -5.1, 29.8s ID 35-4: * 4 7 25 Pmm2 7.58 1d 1b 1a 1c , vol=47.9 ų 0.972, -4.443, 0.003, 0.087 5.212, 0.997, 0.028, -0.6, 2.8s ID 36-5: * 4 7 25 Pmm2 7.58 1d 1b 1a 1c , vol=47.9 ų 0.972, -4.444, 0.003, 0.083 5.292, 0.997, 0.028, -0.6, 2.8s ID 37-6: * 4 7 25 Pmm2 7.58 1d 1b 1a 1c , vol=47.9 ų 0.955, -4.374, 0.017, 0.000 17.470, 0.969, 0.309, -5.6, 33.2s ID 38-7: * 4 7 25 Pmm2 7.58 1d 1b 1a 1c , vol=47.9 ų 0.972, -4.444, 0.003, 0.064 5.093, 0.997, 0.026, -0.5, 2.0s [best-energy-ok] ID 39-8: * 4 7 25 Pmm2 7.58 1d 1b 1a 1c , vol=47.9 ų 0.972, -4.444, 0.003, 0.091 5.126, 0.997, 0.027, -0.6, 2.0s ID 40-9: * 4 7 25 Pmm2 7.58 1d 1b 1a 1c , vol=47.9 ų 0.972, -4.444, 0.003, 0.092 5.422, 0.997, 0.030, -0.7, 1.9s ID 41-10: * 4 7 25 Pmm2 7.58 1d 1b 1a 1c , vol=47.9 ų 0.972, -4.443, 0.003, 0.088 5.105, 0.997, 0.026, -0.6, 2.5s ID 42-11: * 4 7 25 Pmm2 7.58 1d 1b 1a 1c , vol=47.9 ų 0.972, -4.443, 0.003, 0.088 5.137, 0.997, 0.027, -0.6, 2.6s ID 43-12: * 4 7 25 Pmm2 7.58 1d 1b 1a 1c , vol=47.9 ų 0.972, -4.444, 0.003, 0.094 5.239, 0.997, 0.028, -0.6, 2.6s ID 44-13: * 4 7 25 Pmm2 7.58 1d 1b 1a 1c , vol=47.9 ų 0.972, -4.444, 0.003, 0.047 5.243, 0.997, 0.028, -0.6, 2.7s ID 45-14: * 4 7 25 Pmm2 7.58 1d 1b 1a 1c , vol=47.9 ų 0.972, -4.444, 0.003, 0.069 5.220, 0.997, 0.028, -0.6, 3.0s ID 46-15: * 4 7 25 Pmm2 7.58 1d 1b 1a 1c , vol=47.9 ų 0.972, -4.444, 0.003, 0.094 5.283, 0.997, 0.028, -0.6, 2.0s ID 47-16: * 4 7 25 Pmm2 7.58 1d 1b 1a 1c , vol=47.9 ų 0.972, -4.444, 0.003, 0.097 5.123, 0.997, 0.027, -0.6, 2.1s Metrics: Wr=5.0930, R2=0.9973, Chi2=0.0263, score=-0.5464, accepted=True, E=-4.4438, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=5.0930, R2=0.9973, Chi2=0.0263 Best structure saved to 0510/cifs/Match_Cu3Si_25.cif Accepted solution: spg=25, Wr=5.0930, R2=0.9973, Chi2=0.0263, score=-0.5464, E=-4.4438, dE=0.0001, Good fit found early: spg=25, R2=0.9973, Chi2=0.0263, dE_global=0.0001. Stopping search after pair 11/637 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 26.8s 2) Structure inference: 7m 14.8s Total: 20m 41.5s Best solution: spg=25, Wr=5.0930, R2=0.9973, Chi2=0.0263, score=-0.5464, E=-4.4438, dE=0.0001, Return best result in spg=25. Best inferred-SG score observed: -0.5464