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HPm_186
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaHPm
Crystal Systemhexagonal
Input SG186
Solved SG194
R20.9984
Chi20.0162
Rwp/Wr3.8969
Statusaccepted
Valid Structures10
Candidates1076
Total Time13m 28.9s
Search Details
Phase 1 SGs160
Phase 2 Pairs555
Refined Structures5
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
523 2 53 672.3 0.0368 204 20 9.298 3.824 9.188 19.135 524 2 57 506.9 0.0666 156 22 9.367 3.442 12.178 12.095 525 2 62 852.0 0.0347 328 10 9.385 12.095 10.634 6.624 526 2 62 852.0 0.0347 328 10 9.385 6.624 10.634 12.095 527 2 60 672.3 0.0218 262 26 9.698 9.188 19.135 3.824 528 2 57 444.7 0.1081 108 28 9.949 4.031 6.140 17.968 529 2 166 1034.6 0.1187 126 9 9.992 11.473 9.076 530 2 62 852.0 0.0347 376 10 10.048 12.095 6.624 10.634 531 2 62 852.0 0.0347 376 10 10.048 10.634 6.624 12.095 532 2 62 753.1 0.0223 492 13 10.221 18.143 3.445 12.050 533 2 135 792.3 0.0643 174 16 10.488 10.324 7.433 534 2 57 506.9 0.0666 174 25 10.518 12.178 3.442 12.095 535 1 160 1034.6 0.1187 144 9 10.682 11.473 9.076 536 3 62 539.7 0.0567 296 18 11.349 7.126 11.434 6.624 537 3 62 539.7 0.0567 328 18 11.947 11.434 7.126 6.624 538 2 55 672.3 0.0218 392 29 12.504 19.135 9.188 3.824 539 2 55 672.3 0.0218 392 29 12.504 9.188 19.135 3.824 540 2 57 444.7 0.1385 244 17 13.008 17.968 4.031 6.140 541 5 62 669.0 0.0342 672 13 13.351 12.095 16.355 3.382 542 2 57 444.7 0.1385 264 17 13.531 17.968 6.140 4.031 543 2 176 812.1 0.0333 292 27 13.559 11.473 7.124 544 2 176 910.7 0.0262 420 20 13.561 17.098 3.597 545 1 186 677.7 0.0481 336 22 13.954 6.052 21.367 546 5 62 669.0 0.0342 752 13 14.123 16.355 12.095 3.382 547 5 62 669.0 0.0342 752 13 14.123 3.382 12.095 16.355 548 2 176 836.8 0.0658 220 25 15.125 6.988 19.786 549 5 62 672.3 0.0218 612 28 15.361 3.824 19.135 9.188 550 5 62 669.0 0.0342 932 13 15.723 12.095 3.382 16.355 551 2 176 1032.1 0.0294 420 30 18.368 17.525 3.880 552 5 62 672.3 0.0368 812 20 18.550 3.824 9.188 19.135 553 2 176 1010.3 0.0687 244 29 19.122 7.790 19.221 554 5 62 672.3 0.0368 932 20 19.874 9.188 3.824 19.135 555 2 176 875.3 0.1177 420 20 24.238 17.474 3.310 [Pair 1/555] vol=153.2 ų, spg=66, dims= 3.822 6.624 6.052: 2 WP choices. WP #1: spg=66, count=1, dof=0, n_wps=2, wyckoff=[['4e'], ['4b']] ID 1-1: * 8 3 66 Cccm 6.33 4e 4b , vol=153.2 ų 0.428, -4.041, 0.002, 0.000 WP #2: spg=66, count=1, dof=0, n_wps=2, wyckoff=[['4b'], ['4e']] ID 2-1: * 8 3 66 Cccm 6.33 4b 4e , vol=153.2 ų 0.923, -4.358, 0.004, 0.000 31.512, 0.898, 1.059, -11.5, 7.4s [best-energy-ok] Metrics: Wr=31.5124, R2=0.8984, Chi2=1.0591, score=-11.4691, accepted=False, E=-4.3580, dE=0.0000 Final refinement results: Wr=31.5124, R2=0.8984, Chi2=1.0591 Best structure saved to 0510/cifs/Match_HPm_66.cif [Pair 2/555] vol=153.2 ų, spg=66, dims= 6.624 3.822 6.052: 2 WP choices. WP #1: spg=66, count=1, dof=0, n_wps=2, wyckoff=[['4e'], ['4b']] ID 3-1: * 8 3 66 Cccm 6.33 4e 4b , vol=153.2 ų 0.428, -4.041, 0.002, 0.000 WP #2: spg=66, count=1, dof=0, n_wps=2, wyckoff=[['4b'], ['4e']] ID 4-1: * 8 3 66 Cccm 6.33 4b 4e , vol=153.2 ų 0.923, -4.358, 0.004, 0.000 31.512, 0.898, 1.059, -11.5, 1.7s [best-energy-ok] Metrics: Wr=31.5124, R2=0.8984, Chi2=1.0591, score=-11.4691, accepted=False, E=-4.3580, dE=0.0000 Final refinement results: Wr=31.5124, R2=0.8984, Chi2=1.0591 Best structure saved to 0510/cifs/Match_HPm_66.cif [Pair 3/555] vol=76.6 ų, spg=194, dims= 3.822 6.050: 5 WP choices. WP #1: spg=194, count=2, dof=0, n_wps=2, wyckoff=[['2b'], ['2d']] ID 5-1: * 4 2 194 P63/mmc 6.33 2b 2d , vol=76.6 ų 0.983, -4.315, 0.018, 0.000 4.074, 0.998, 0.018, -0.1, 1.7s [best-energy-ok] Metrics: Wr=4.0735, R2=0.9983, Chi2=0.0177, score=-0.1355, accepted=True, E=-4.3154, dE=0.0425 Final refinement results: Wr=4.0735, R2=0.9983, Chi2=0.0177 Best structure saved to 0510/cifs/Match_HPm_194.cif Accepted solution: spg=194, Wr=4.0735, R2=0.9983, Chi2=0.0177, score=-0.1355, E=-4.3154, dE=0.0425, Good fit found for spg=194, but skipping early stop because only 5 structures have been explored WP #2: spg=194, count=2, dof=0, n_wps=2, wyckoff=[['2d'], ['2b']] ID 6-1: * 4 2 194 P63/mmc 6.33 2d 2b , vol=76.6 ų 0.434, -4.078, 0.035, 0.000 Accepted solution: spg=194, Wr=4.0735, R2=0.9983, Chi2=0.0177, score=-0.1355, E=-4.3154, dE=0.0425, Good fit found for spg=194, but skipping early stop because only 6 structures have been explored WP #3: spg=194, count=14, dof=0, n_wps=2, wyckoff=[['2d'], ['2c']] ID 7-1: * 4 2 194 P63/mmc 6.33 2d 2c , vol=76.6 ų 0.984, -4.373, 0.012, 0.000 3.897, 0.998, 0.016, -0.1, 1.5s [best-energy-ok] Metrics: Wr=3.8969, R2=0.9984, Chi2=0.0162, score=-0.0643, accepted=True, E=-4.3731, dE=0.0000 Final refinement results: Wr=3.8969, R2=0.9984, Chi2=0.0162 Best structure saved to 0510/cifs/Match_HPm_194.cif Accepted solution: spg=194, Wr=3.8969, R2=0.9984, Chi2=0.0162, score=-0.0643, E=-4.3731, dE=0.0000, Good fit found for spg=194, but skipping early stop because only 7 structures have been explored WP #4: spg=194, count=16, dof=0, n_wps=2, wyckoff=[['2a'], ['2d']] ID 8-1: * 4 2 194 P63/mmc 6.33 2a 2d , vol=76.6 ų 0.984, -4.329, 0.018, 0.000 4.074, 0.998, 0.018, -0.1, 1.4s [best-energy-ok] Metrics: Wr=4.0739, R2=0.9983, Chi2=0.0177, score=-0.1356, accepted=True, E=-4.3288, dE=0.0444 Accepted solution: spg=194, Wr=3.8969, R2=0.9984, Chi2=0.0162, score=-0.0643, E=-4.3731, dE=0.0000, Good fit found for spg=194, but skipping early stop because only 8 structures have been explored WP #5: spg=194, count=16, dof=0, n_wps=2, wyckoff=[['2d'], ['2a']] ID 9-1: * 4 2 194 P63/mmc 6.33 2d 2a , vol=76.6 ų 0.430, -4.145, 0.020, 0.000 Accepted solution: spg=194, Wr=3.8969, R2=0.9984, Chi2=0.0162, score=-0.0643, E=-4.3731, dE=0.0000, Good fit found for spg=194, but skipping early stop because only 9 structures have been explored [Pair 4/555] vol=76.6 ų, spg=191, dims= 3.822 6.050: 2 WP choices. WP #1: spg=191, count=1, dof=1, n_wps=2, wyckoff=[['2e'], ['2c']] WP #2: spg=191, count=1, dof=1, n_wps=2, wyckoff=[['2c'], ['2e']] ID 10-3: * 4 3 191 P6/mmm 6.33 2c 2e , vol=76.6 ų 0.431, -4.101, 0.015, 0.008 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 21.5s 2) Structure inference: 1m 07.4s Total: 13m 28.9s Best solution: spg=194, Wr=3.8969, R2=0.9984, Chi2=0.0162, score=-0.0643, E=-4.3731, dE=0.0000, Return best result in spg=194. Best inferred-SG score observed: -0.0643