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Ga3Ti5_193
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaGa3Ti5
Crystal Systemhexagonal
Input SG193
Solved SG9
R20.9937
Chi20.0994
Rwp/Wr7.7765
Statusaccepted
Valid Structures29
Candidates93
Total Time29m 20.5s
Search Details
Phase 1 SGs135
Phase 2 Pairs36
Refined Structures19
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
21 1 186 800.8 0.0004 161 21 0.445 7.619 15.932 22 1 186 800.8 0.0004 139 25 0.470 13.196 5.311 23 4 62 534.4 0.0003 530 13 0.484 7.617 5.312 13.206 24 3 5 534.2 0.0006 556 7 0.490 13.197 7.618 5.313 89.990 25 4 12 534.4 0.0008 403 10 0.575 7.622 13.196 6.541 54.320 26 3 5 534.4 0.0008 624 10 0.716 7.622 13.196 6.541 54.320 27 4 62 534.3 0.0007 378 28 0.860 7.617 13.202 5.313 28 4 62 534.3 0.0006 492 26 0.877 5.313 7.617 13.202 29 4 62 534.3 0.0006 530 27 0.927 13.202 5.313 7.617 30 4 62 534.3 0.0010 492 30 1.149 13.202 7.617 5.313 31 1 9 533.4 0.0429 200 8 1.764 13.545 7.897 5.119 76.960 32 4 15 533.4 0.0429 335 8 2.283 13.545 7.897 5.119 76.960 33 4 12 533.4 0.0400 448 11 2.965 13.545 7.897 5.119 76.960 34 3 5 533.4 0.0400 556 11 3.303 13.545 7.897 5.119 76.960 35 4 12 580.0 0.0416 511 12 3.493 16.069 7.622 5.775 55.080 36 3 5 580.0 0.0416 616 12 3.835 16.069 7.622 5.775 55.080 [Pair 1/36] vol=133.5 ų, spg=47, dims= 5.313 6.596 3.809: 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=133.5 ų, spg=47, dims= 6.596 5.313 3.809: 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=133.5 ų, spg=47, dims= 3.809 6.596 5.313: 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 5.58 2r 1f 2s 1h 1c 1a , vol=133.5 ų 0.149, -5.435, 0.124, 0.050 ID 2-4: * 8 5 47 Pmmm 5.58 2r 1f 2s 1h 1c 1a , vol=133.5 ų 0.149, -5.435, 0.124, 0.023 ID 3-5: * 8 5 47 Pmmm 5.58 2r 1f 2s 1h 1c 1a , vol=133.5 ų 0.149, -5.435, 0.124, 0.066 ID 4-8: * 8 5 47 Pmmm 5.58 2r 1f 2s 1h 1c 1a , vol=133.5 ų 0.149, -5.435, 0.124, 0.051 ID 5-9: * 8 5 47 Pmmm 5.58 2r 1f 2s 1h 1c 1a , vol=133.5 ų 0.149, -5.435, 0.124, 0.066 [Pair 4/36] vol=133.5 ų, spg=47, dims= 6.596 3.809 5.313: 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 5.58 2r 1f 2s 1h 1c 1a , vol=133.5 ų 0.139, -5.310, 0.161, 0.060 ID 7-4: * 8 5 47 Pmmm 5.58 2r 1f 2s 1h 1c 1a , vol=133.5 ų 0.139, -5.310, 0.161, 0.051 ID 8-5: * 8 5 47 Pmmm 5.58 2r 1f 2s 1h 1c 1a , vol=133.5 ų 0.139, -5.310, 0.161, 0.096 ID 9-8: * 8 5 47 Pmmm 5.58 2r 1f 2s 1h 1c 1a , vol=133.5 ų 0.139, -5.310, 0.161, 0.045 ID 10-9: * 8 5 47 Pmmm 5.58 2r 1f 2s 1h 1c 1a , vol=133.5 ų 0.139, -5.310, 0.161, 0.096 [Pair 5/36] vol=133.5 ų, spg=47, dims= 3.809 5.313 6.596: 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 5.58 2r 1f 2s 1h 1c 1a , vol=133.5 ų 0.763, -6.198, 0.018, 0.085 63.660, 0.579, 6.660, -25.9, 8.6s [best-energy-ok] ID 12-4: * 8 5 47 Pmmm 5.58 2r 1f 2s 1h 1c 1a , vol=133.5 ų 0.763, -6.198, 0.017, 0.096 63.624, 0.580, 6.652, -25.9, 1.7s [best-energy-ok] ID 13-5: * 8 5 47 Pmmm 5.58 2r 1f 2s 1h 1c 1a , vol=133.5 ų 0.763, -6.198, 0.018, 0.005 63.625, 0.580, 6.653, -25.9, 1.5s ID 14-8: * 8 5 47 Pmmm 5.58 2r 1f 2s 1h 1c 1a , vol=133.5 ų 0.763, -6.198, 0.018, 0.085 63.660, 0.579, 6.660, -25.9, 1.4s ID 15-11: * 8 5 47 Pmmm 5.58 2r 1f 2s 1h 1c 1a , vol=133.5 ų 0.763, -6.198, 0.017, 0.096 63.624, 0.580, 6.652, -25.9, 1.6s Metrics: Wr=63.6237, R2=0.5795, Chi2=6.6524, score=-25.9107, accepted=False, E=-6.1979, dE=0.0002 Final refinement results: Wr=63.6237, R2=0.5795, Chi2=6.6524 Best structure saved to 0510/cifs/Match_Ga3Ti5_47.cif [Pair 6/36] vol=133.5 ų, spg=47, dims= 5.313 3.809 6.596: 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 5.58 2r 1f 2s 1h 1c 1a , vol=133.5 ų 0.763, -6.199, 0.007, 0.093 63.507, 0.581, 6.628, -25.9, 2.8s [best-energy-ok] ID 17-4: * 8 5 47 Pmmm 5.58 2r 1f 2s 1h 1c 1a , vol=133.5 ų 0.763, -6.199, 0.007, 0.080 63.518, 0.581, 6.630, -25.9, 2.6s ID 18-5: * 8 5 47 Pmmm 5.58 2r 1f 2s 1h 1c 1a , vol=133.5 ų 0.763, -6.199, 0.007, 0.082 63.510, 0.581, 6.629, -25.9, 2.5s ID 19-8: * 8 5 47 Pmmm 5.58 2r 1f 2s 1h 1c 1a , vol=133.5 ų 0.763, -6.199, 0.007, 0.093 63.507, 0.581, 6.628, -25.9, 2.8s ID 20-11: * 8 5 47 Pmmm 5.58 2r 1f 2s 1h 1c 1a , vol=133.5 ų 0.763, -6.199, 0.007, 0.080 63.518, 0.581, 6.630, -25.9, 2.5s Metrics: Wr=63.5068, R2=0.5811, Chi2=6.6280, score=-25.8567, accepted=False, E=-6.1985, dE=0.0000 Final refinement results: Wr=63.5068, R2=0.5811, Chi2=6.6280 Best structure saved to 0510/cifs/Match_Ga3Ti5_47.cif [Pair 7/36] vol=266.9 ų, spg=194, dims= 7.619 5.311: 1 WP choices. WP #1: spg=194, count=1, dof=3, n_wps=4, wyckoff=[['4f', '2a'], ['6h', '4f']] [Pair 8/36] vol=266.9 ų, spg=190, dims= 7.619 5.311: 1 WP choices. WP #1: spg=190, count=3, dof=3, n_wps=4, wyckoff=[['6g'], ['6h', '2d', '2b']] ID 21-1: * 16 5 190 P-62c 5.58 6g 6h 2d 2b , vol=266.9 ų 0.852, -6.400, 0.006, 0.105 64.354, 0.570, 6.806, -26.2, 1.5s [best-energy-ok] ID 22-4: * 16 5 190 P-62c 5.58 6g 6h 2d 2b , vol=266.9 ų 0.842, -6.400, 0.008, 0.067 66.369, 0.542, 7.239, -27.2, 1.5s ID 23-5: * 16 5 190 P-62c 5.58 6g 6h 2d 2b , vol=266.9 ų 0.850, -6.401, 0.007, 0.055 64.844, 0.563, 6.910, -26.5, 1.7s ID 24-8: * 16 5 190 P-62c 5.58 6g 6h 2d 2b , vol=266.9 ų 0.857, -6.393, 0.003, 0.404 59.443, 0.633, 5.807, -24.0, 3.7s [best-energy-ok] ID 25-9: * 16 5 190 P-62c 5.58 6g 6h 2d 2b , vol=266.9 ų 0.850, -6.400, 0.006, 0.154 64.238, 0.571, 6.781, -26.2, 2.6s ID 26-12: * 16 5 190 P-62c 5.58 6g 6h 2d 2b , vol=266.9 ų 0.847, -6.400, 0.008, 0.094 65.617, 0.553, 7.076, -26.8, 2.8s ID 27-19: * 16 5 190 P-62c 5.58 6g 6h 2d 2b , vol=266.9 ų 0.842, -6.400, 0.008, 0.091 66.735, 0.537, 7.319, -27.4, 1.5s ID 28-21: * 16 5 190 P-62c 5.58 6g 6h 2d 2b , vol=266.9 ų 0.850, -6.401, 0.007, 0.058 65.076, 0.560, 6.960, -26.6, 1.5s Metrics: Wr=59.4435, R2=0.6330, Chi2=5.8070, score=-23.9893, accepted=False, E=-6.3926, dE=0.0081 Final refinement results: Wr=59.4435, R2=0.6330, Chi2=5.8070 Best structure saved to 0510/cifs/Match_Ga3Ti5_190.cif [Pair 9/36] vol=534.2 ų, spg=9, dims= 13.197 7.618 5.313 89.990: 1 WP choices. WP #1: spg=9, count=2, dof=24, n_wps=8, wyckoff=[['4a', '4a', '4a'], ['4a', '4a', '4a', '4a', '4a']] ID 29-1: * 32 28 9 Cc 5.58 4a 4a 4a 4a 4a 4a 4a 4a , vol=534.2 ų 0.968, -6.328, 0.012, 0.089 7.777, 0.994, 0.099, -1.6, 9.1s [best-energy-ok] Metrics: Wr=7.7765, R2=0.9937, Chi2=0.0994, score=-1.6399, accepted=True, E=-6.3275, dE=0.0732 Early stop: excellent solution found. Final refinement results: Wr=7.7765, R2=0.9937, Chi2=0.0994 Best structure saved to 0510/cifs/Match_Ga3Ti5_9.cif Accepted solution: spg=9, Wr=7.7765, R2=0.9937, Chi2=0.0994, score=-1.6399, E=-6.3275, dE=0.0732, Good fit found early: spg=9, R2=0.9937, Chi2=0.0994, dE_global=0.0732. 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: 9m 33.7s 2) Structure inference: 19m 46.7s Total: 29m 20.5s Best solution: spg=9, Wr=7.7765, R2=0.9937, Chi2=0.0994, score=-1.6399, E=-6.3275, dE=0.0732, Return best result in spg=9. Best inferred-SG score observed: -1.6399