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Si3Ti5_193
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaSi3Ti5
Crystal Systemhexagonal
Input SG193
Solved SG193
R20.9986
Chi20.0261
Rwp/Wr3.6893
Statusaccepted
Valid Structures36
Candidates95
Total Time40m 21.3s
Search Details
Phase 1 SGs160
Phase 2 Pairs36
Refined Structures26
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
28 3 63 634.2 0.0386 407 12 3.519 3.035 28.855 7.243 29 4 62 529.6 0.0394 372 17 3.647 4.890 12.946 8.367 30 4 62 529.6 0.0303 372 23 3.792 8.367 12.946 4.890 31 4 62 529.6 0.0394 448 17 4.002 4.890 8.367 12.946 32 4 62 529.6 0.0305 448 23 4.173 12.946 8.367 4.890 33 4 62 529.6 0.0394 524 17 4.329 12.946 4.890 8.367 34 4 62 529.6 0.0394 524 17 4.329 8.367 4.890 12.946 35 4 62 634.2 0.0386 817 12 4.986 28.855 7.243 3.035 36 4 62 634.2 0.0386 893 12 5.213 7.243 3.035 28.855 [Pair 1/36] vol=123.7 ų, spg=47, dims= 5.122 6.466 3.735: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2r', '1f'], ['2s', '1h', '1c', '1a']] [Pair 2/36] vol=123.7 ų, spg=47, dims= 6.466 5.122 3.735: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2r', '1f'], ['2s', '1h', '1c', '1a']] [Pair 3/36] vol=123.7 ų, spg=47, dims= 6.466 3.735 5.122: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2r', '1f'], ['2s', '1h', '1c', '1a']] ID 1-3: * 8 5 47 Pmmm 4.34 2r 1f 2s 1h 1c 1a , vol=123.7 ų 0.181, -6.390, 0.093, 0.007 ID 2-4: * 8 5 47 Pmmm 4.34 2r 1f 2s 1h 1c 1a , vol=123.7 ų 0.181, -6.390, 0.093, 0.008 ID 3-5: * 8 5 47 Pmmm 4.34 2r 1f 2s 1h 1c 1a , vol=123.7 ų 0.181, -6.389, 0.093, 0.054 ID 4-8: * 8 5 47 Pmmm 4.34 2r 1f 2s 1h 1c 1a , vol=123.7 ų 0.181, -6.389, 0.093, 0.068 ID 5-9: * 8 5 47 Pmmm 4.34 2r 1f 2s 1h 1c 1a , vol=123.7 ų 0.181, -6.389, 0.093, 0.054 [Pair 4/36] vol=123.7 ų, spg=47, dims= 3.735 6.466 5.122: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2r', '1f'], ['2s', '1h', '1c', '1a']] ID 6-3: * 8 5 47 Pmmm 4.34 2r 1f 2s 1h 1c 1a , vol=123.7 ų 0.188, -6.361, 0.063, 0.081 ID 7-4: * 8 5 47 Pmmm 4.34 2r 1f 2s 1h 1c 1a , vol=123.7 ų 0.188, -6.361, 0.064, 0.095 ID 8-5: * 8 5 47 Pmmm 4.34 2r 1f 2s 1h 1c 1a , vol=123.7 ų 0.188, -6.361, 0.063, 0.080 ID 9-8: * 8 5 47 Pmmm 4.34 2r 1f 2s 1h 1c 1a , vol=123.7 ų 0.188, -6.361, 0.063, 0.061 ID 10-9: * 8 5 47 Pmmm 4.34 2r 1f 2s 1h 1c 1a , vol=123.7 ų 0.188, -6.361, 0.063, 0.080 [Pair 5/36] vol=123.7 ų, spg=47, dims= 5.122 3.735 6.466: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2r', '1f'], ['2s', '1h', '1c', '1a']] ID 11-3: * 8 5 47 Pmmm 4.34 2r 1f 2s 1h 1c 1a , vol=123.7 ų 0.703, -7.183, 0.038, 0.073 71.590, 0.460, 9.826, -29.9, 14.0s [best-energy-ok] ID 12-4: * 8 5 47 Pmmm 4.34 2r 1f 2s 1h 1c 1a , vol=123.7 ų 0.703, -7.183, 0.038, 0.035 71.512, 0.462, 9.804, -29.9, 7.8s [best-energy-ok] ID 13-5: * 8 5 47 Pmmm 4.34 2r 1f 2s 1h 1c 1a , vol=123.7 ų 0.703, -7.183, 0.038, 0.073 71.591, 0.460, 9.826, -29.9, 7.5s ID 14-8: * 8 5 47 Pmmm 4.34 2r 1f 2s 1h 1c 1a , vol=123.7 ų 0.703, -7.183, 0.038, 0.073 71.590, 0.460, 9.826, -29.9, 7.6s ID 15-11: * 8 5 47 Pmmm 4.34 2r 1f 2s 1h 1c 1a , vol=123.7 ų 0.703, -7.183, 0.038, 0.035 71.512, 0.462, 9.804, -29.9, 7.5s Metrics: Wr=71.5122, R2=0.4615, Chi2=9.8044, score=-29.8735, accepted=False, E=-7.1833, dE=0.0000 Final refinement results: Wr=71.5122, R2=0.4615, Chi2=9.8044 Best structure saved to 0510/cifs/Match_Si3Ti5_47.cif [Pair 6/36] vol=123.7 ų, spg=47, dims= 3.735 5.122 6.466: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2r', '1f'], ['2s', '1h', '1c', '1a']] ID 16-3: * 8 5 47 Pmmm 4.34 2r 1f 2s 1h 1c 1a , vol=123.7 ų 0.701, -7.090, 0.009, 0.094 71.427, 0.463, 9.781, -29.8, 9.1s [best-energy-ok] ID 17-4: * 8 5 47 Pmmm 4.34 2r 1f 2s 1h 1c 1a , vol=123.7 ų 0.701, -7.090, 0.009, 0.075 71.406, 0.463, 9.775, -29.8, 9.3s [best-energy-ok] ID 18-5: * 8 5 47 Pmmm 4.34 2r 1f 2s 1h 1c 1a , vol=123.7 ų 0.701, -7.090, 0.009, 0.085 71.412, 0.463, 9.777, -29.8, 9.3s ID 19-8: * 8 5 47 Pmmm 4.34 2r 1f 2s 1h 1c 1a , vol=123.7 ų 0.701, -7.090, 0.009, 0.094 71.427, 0.463, 9.781, -29.8, 9.3s ID 20-11: * 8 5 47 Pmmm 4.34 2r 1f 2s 1h 1c 1a , vol=123.7 ų 0.701, -7.090, 0.009, 0.075 71.406, 0.463, 9.775, -29.8, 9.2s Metrics: Wr=71.4057, R2=0.4631, Chi2=9.7752, score=-29.8227, accepted=False, E=-7.0899, dE=0.0934 Final refinement results: Wr=71.4057, R2=0.4631, Chi2=9.7752 Best structure saved to 0510/cifs/Match_Si3Ti5_47.cif [Pair 7/36] vol=247.4 ų, spg=194, dims= 7.469 5.122: 1 WP choices. WP #1: spg=194, count=1, dof=3, n_wps=4, wyckoff=[['4f', '2a'], ['6h', '4f']] [Pair 8/36] vol=247.4 ų, spg=190, dims= 7.469 5.122: 1 WP choices. WP #1: spg=190, count=3, dof=3, n_wps=4, wyckoff=[['6g'], ['6h', '2d', '2b']] ID 21-4: * 16 5 190 P-62c 4.34 6g 6h 2d 2b , vol=247.4 ų 0.933, -7.536, 0.005, 0.079 25.569, 0.931, 1.253, -9.1, 51.6s [best-energy-ok] ID 22-5: * 16 5 190 P-62c 4.34 6g 6h 2d 2b , vol=247.4 ų 0.934, -7.536, 0.003, 0.098 24.093, 0.939, 1.113, -8.5, 23.6s [best-energy-ok] ID 23-6: * 16 5 190 P-62c 4.34 6g 6h 2d 2b , vol=247.4 ų 0.934, -7.533, 0.000, 0.295 23.518, 0.942, 1.060, -8.2, 18.4s [best-energy-ok] ID 24-7: * 16 5 190 P-62c 4.34 6g 6h 2d 2b , vol=247.4 ų 0.935, -7.536, 0.004, 0.072 24.612, 0.936, 1.161, -8.7, 26.4s ID 25-8: * 16 5 190 P-62c 4.34 6g 6h 2d 2b , vol=247.4 ų 0.935, -7.536, 0.005, 0.094 24.376, 0.937, 1.139, -8.6, 38.1s ID 26-9: * 16 5 190 P-62c 4.34 6g 6h 2d 2b , vol=247.4 ų 0.932, -7.536, 0.003, 0.146 25.483, 0.932, 1.245, -9.0, 52.5s ID 27-11: * 16 5 190 P-62c 4.34 6g 6h 2d 2b , vol=247.4 ų 0.932, -7.535, 0.003, 0.245 24.170, 0.938, 1.120, -8.5, 32.1s ID 28-12: * 16 5 190 P-62c 4.34 6g 6h 2d 2b , vol=247.4 ų 0.935, -7.536, 0.003, 0.082 24.494, 0.937, 1.150, -8.6, 41.8s ID 29-15: * 16 5 190 P-62c 4.34 6g 6h 2d 2b , vol=247.4 ų 0.933, -7.536, 0.005, 0.079 28.619, 0.914, 1.570, -10.4, 25.0s ID 30-19: * 16 5 190 P-62c 4.34 6g 6h 2d 2b , vol=247.4 ų 0.932, -7.536, 0.005, 0.054 24.004, 0.939, 1.105, -8.4, 19.5s ID 31-20: * 16 5 190 P-62c 4.34 6g 6h 2d 2b , vol=247.4 ų 0.933, -7.536, 0.005, 0.024 24.415, 0.937, 1.143, -8.6, 44.2s ID 32-21: * 16 5 190 P-62c 4.34 6g 6h 2d 2b , vol=247.4 ų 0.933, -7.536, 0.006, 0.064 24.162, 0.939, 1.119, -8.5, 25.2s Metrics: Wr=23.5180, R2=0.9418, Chi2=1.0604, score=-8.2066, accepted=False, E=-7.5329, dE=0.0034 Final refinement results: Wr=23.5180, R2=0.9418, Chi2=1.0604 Best structure saved to 0510/cifs/Match_Si3Ti5_190.cif [Pair 9/36] vol=247.4 ų, spg=193, dims= 7.469 5.122: 2 WP choices. WP #1: spg=193, count=1, dof=2, n_wps=3, wyckoff=[['6g'], ['6g', '4d']] ID 33-1: * 16 4 193 P63/mcm 4.34 6g 6g 4d , vol=247.4 ų 0.975, -7.720, 0.001, 0.099 3.689, 0.999, 0.026, 0.0, 2.5s [best-energy-ok] ID 34-5: * 16 4 193 P63/mcm 4.34 6g 6g 4d , vol=247.4 ų 0.975, -7.720, 0.001, 0.099 3.690, 0.999, 0.026, 0.0, 2.6s ID 35-9: * 16 4 193 P63/mcm 4.34 6g 6g 4d , vol=247.4 ų 0.975, -7.721, 0.001, 0.040 3.695, 0.999, 0.026, 0.0, 2.7s ID 36-13: * 16 4 193 P63/mcm 4.34 6g 6g 4d , vol=247.4 ų 0.975, -7.720, 0.001, 0.106 3.689, 0.999, 0.026, 0.0, 2.6s Metrics: Wr=3.6893, R2=0.9986, Chi2=0.0261, score=0.0169, accepted=True, E=-7.7205, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=3.6893, R2=0.9986, Chi2=0.0261 Best structure saved to 0510/cifs/Match_Si3Ti5_193.cif Accepted solution: spg=193, Wr=3.6893, R2=0.9986, Chi2=0.0261, score=0.0169, E=-7.7205, dE=0.0002, Good fit found early: spg=193, R2=0.9986, Chi2=0.0261, dE_global=0.0002. Stopping search after pair 9/36 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 11.5s 2) Structure inference: 28m 09.8s Total: 40m 21.3s Best solution: spg=193, Wr=3.6893, R2=0.9986, Chi2=0.0261, score=0.0169, E=-7.7205, dE=0.0002, Return best result in spg=193. Best inferred-SG score observed: 0.0169