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P3V5_193
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaP3V5
Crystal Systemhexagonal
Input SG193
Solved SG193
R20.9984
Chi20.0334
Rwp/Wr3.9403
Statusaccepted
Valid Structures21
Candidates54
Total Time35m 23.2s
Search Details
Phase 1 SGs160
Phase 2 Pairs23
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 157/160: spg=23 | Found 17 cell(s): vol=543.1–1235.5 ų Phase 1 — rank 158/160: spg=54 | Found 95 cell(s): vol=401.3–1306.4 ų Phase 1 — rank 159/160: spg=39 | Found 64 cell(s): vol=401.3–1306.4 ų Phase 1 — rank 160/160: spg=67 | Found 64 cell(s): vol=401.3–1306.4 ų Phase 2: ranked 23 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 100.3–601.8 ų | Total candidates: 54 Phase 2 strategy: globally rank every (cell, SPG) pair by a balanced score combining relative estimated trials and relative volume (trial_weight=0.65, volume_weight=0.35), then break ties by (fewer estimated trials, smaller volume, fewer candidates), then (symmetry, SG prediction rank, missing, chi2). Pair WPs SPG Volume(ų) Chi2 EstTrials Missing BalScore Dims -------------------------------------------------------------------------------------------------------- 1 1 47 100.3 0.0003 6 16 0.030 4.800 6.015 3.474 2 1 47 100.3 0.0003 6 16 0.030 6.015 4.800 3.474 3 1 47 100.3 0.0003 8 16 0.035 3.474 6.015 4.800 4 1 47 100.3 0.0003 8 16 0.035 6.015 3.474 4.800 5 1 47 100.3 0.0003 12 16 0.042 4.800 3.474 6.015 6 1 47 100.3 0.0003 12 16 0.042 3.474 4.800 6.015 7 1 194 200.6 0.0002 14 13 0.048 6.946 4.801 8 1 190 200.6 0.0002 18 13 0.055 6.946 4.801 9 2 193 200.6 0.0002 24 11 0.059 6.946 4.801 10 3 63 401.4 0.0001 154 15 0.196 12.030 6.950 4.800 11 3 63 401.4 0.0001 202 15 0.224 6.950 12.030 4.800 12 1 178 601.8 0.0002 76 19 0.258 6.946 14.403 13 4 62 401.4 0.0001 322 15 0.283 4.800 12.030 6.950 14 4 62 401.4 0.0001 436 15 0.330 4.800 6.950 12.030 15 1 186 601.8 0.0002 124 24 0.333 12.031 4.801 16 4 62 401.4 0.0001 474 15 0.344 12.030 4.800 6.950 17 4 62 401.4 0.0001 474 15 0.344 6.950 4.800 12.030 18 1 186 601.8 0.0002 146 19 0.358 6.946 14.403 19 4 62 401.3 0.0003 322 27 0.572 6.946 12.033 4.801 20 4 62 401.3 0.0003 436 28 0.685 12.033 6.946 4.801 21 3 63 425.3 0.0655 135 19 2.727 7.631 4.631 12.036 22 4 62 425.3 0.0655 347 19 4.373 4.631 12.036 7.631 23 4 62 425.3 0.0655 442 19 4.935 12.036 7.631 4.631 [Pair 1/23] vol=100.3 ų, spg=47, dims= 4.800 6.015 3.474: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2r', '1f'], ['2s', '1h', '1c', '1a']] [Pair 2/23] vol=100.3 ų, spg=47, dims= 6.015 4.800 3.474: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2r', '1f'], ['2s', '1h', '1c', '1a']] [Pair 3/23] vol=100.3 ų, spg=47, dims= 3.474 6.015 4.800: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2r', '1f'], ['2s', '1h', '1c', '1a']] [Pair 4/23] vol=100.3 ų, spg=47, dims= 6.015 3.474 4.800: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2r', '1f'], ['2s', '1h', '1c', '1a']] [Pair 5/23] vol=100.3 ų, spg=47, dims= 4.800 3.474 6.015: 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 5.76 2r 1f 2s 1h 1c 1a , vol=100.3 ų 0.653, -7.968, 0.086, 0.080 ID 2-4: * 8 5 47 Pmmm 5.76 2r 1f 2s 1h 1c 1a , vol=100.3 ų 0.653, -7.968, 0.086, 0.081 ID 3-5: * 8 5 47 Pmmm 5.76 2r 1f 2s 1h 1c 1a , vol=100.3 ų 0.653, -7.968, 0.086, 0.069 ID 4-8: * 8 5 47 Pmmm 5.76 2r 1f 2s 1h 1c 1a , vol=100.3 ų 0.653, -7.968, 0.086, 0.080 ID 5-11: * 8 5 47 Pmmm 5.76 2r 1f 2s 1h 1c 1a , vol=100.3 ų 0.653, -7.968, 0.086, 0.081 [Pair 6/23] vol=100.3 ų, spg=47, dims= 3.474 4.800 6.015: 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 5.76 2r 1f 2s 1h 1c 1a , vol=100.3 ų 0.651, -7.531, 0.092, 0.072 ID 7-4: * 8 5 47 Pmmm 5.76 2r 1f 2s 1h 1c 1a , vol=100.3 ų 0.651, -7.531, 0.091, 0.040 ID 8-5: * 8 5 47 Pmmm 5.76 2r 1f 2s 1h 1c 1a , vol=100.3 ų 0.651, -7.531, 0.092, 0.082 ID 9-8: * 8 5 47 Pmmm 5.76 2r 1f 2s 1h 1c 1a , vol=100.3 ų 0.651, -7.531, 0.092, 0.072 ID 10-11: * 8 5 47 Pmmm 5.76 2r 1f 2s 1h 1c 1a , vol=100.3 ų 0.651, -7.531, 0.091, 0.040 [Pair 7/23] vol=200.6 ų, spg=194, dims= 6.946 4.801: 1 WP choices. WP #1: spg=194, count=1, dof=3, n_wps=4, wyckoff=[['4f', '2a'], ['6h', '4f']] [Pair 8/23] vol=200.6 ų, spg=190, dims= 6.946 4.801: 1 WP choices. WP #1: spg=190, count=3, dof=3, n_wps=4, wyckoff=[['6g'], ['6h', '2d', '2b']] ID 11-5: * 16 5 190 P-62c 5.76 6g 6h 2d 2b , vol=200.6 ų 0.936, -8.342, 0.025, 0.078 23.181, 0.944, 1.158, -8.1, 23.5s [best-energy-ok] ID 12-7: * 16 5 190 P-62c 5.76 6g 6h 2d 2b , vol=200.6 ų 0.936, -8.342, 0.026, 0.094 24.081, 0.939, 1.249, -8.5, 21.8s ID 13-8: * 16 5 190 P-62c 5.76 6g 6h 2d 2b , vol=200.6 ų 0.419, -7.096, 0.243, 0.065 ID 14-9: * 16 5 190 P-62c 5.76 6g 6h 2d 2b , vol=200.6 ų 0.929, -8.342, 0.023, 0.096 23.855, 0.940, 1.226, -8.4, 23.5s ID 15-12: * 16 5 190 P-62c 5.76 6g 6h 2d 2b , vol=200.6 ų 0.934, -8.343, 0.024, 0.093 23.968, 0.940, 1.237, -8.4, 23.8s ID 16-13: * 16 5 190 P-62c 5.76 6g 6h 2d 2b , vol=200.6 ų 0.935, -8.342, 0.025, 0.079 23.185, 0.944, 1.158, -8.1, 15.9s ID 17-15: * 16 5 190 P-62c 5.76 6g 6h 2d 2b , vol=200.6 ų 0.934, -8.342, 0.027, 0.091 23.178, 0.944, 1.157, -8.1, 18.8s [best-energy-ok] ID 18-17: * 16 5 190 P-62c 5.76 6g 6h 2d 2b , vol=200.6 ų 0.923, -8.338, 0.018, 0.248 23.334, 0.943, 1.173, -8.2, 23.5s Metrics: Wr=23.1776, R2=0.9437, Chi2=1.1572, score=-8.0869, accepted=False, E=-8.3424, dE=0.0001 Final refinement results: Wr=23.1776, R2=0.9437, Chi2=1.1572 Best structure saved to 0510/cifs/Match_P3V5_190.cif [Pair 9/23] vol=200.6 ų, spg=193, dims= 6.946 4.801: 2 WP choices. WP #1: spg=193, count=1, dof=2, n_wps=3, wyckoff=[['6g'], ['6g', '4d']] ID 19-3: * 16 4 193 P63/mcm 5.76 6g 6g 4d , vol=200.6 ų 0.971, -8.474, 0.012, 0.105 3.940, 0.998, 0.033, -0.1, 3.0s [best-energy-ok] ID 20-8: * 16 4 193 P63/mcm 5.76 6g 6g 4d , vol=200.6 ų 0.971, -8.474, 0.012, 0.105 3.940, 0.998, 0.033, -0.1, 3.0s ID 21-9: * 16 4 193 P63/mcm 5.76 6g 6g 4d , vol=200.6 ų 0.956, -8.476, 0.017, 0.098 3.947, 0.998, 0.034, -0.1, 3.1s Metrics: Wr=3.9403, R2=0.9984, Chi2=0.0334, score=-0.0853, accepted=True, E=-8.4739, dE=0.0018 Early stop: excellent solution found. Final refinement results: Wr=3.9403, R2=0.9984, Chi2=0.0334 Best structure saved to 0510/cifs/Match_P3V5_193.cif Accepted solution: spg=193, Wr=3.9403, R2=0.9984, Chi2=0.0334, score=-0.0853, E=-8.4739, dE=0.0018, Good fit found early: spg=193, R2=0.9984, Chi2=0.0334, dE_global=0.0018. Stopping search after pair 9/23 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 17.3s 2) Structure inference: 21m 05.9s Total: 35m 23.2s Best solution: spg=193, Wr=3.9403, R2=0.9984, Chi2=0.0334, score=-0.0853, E=-8.4739, dE=0.0018, Return best result in spg=193. Best inferred-SG score observed: -0.0853