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Se2Sm_129
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaSe2Sm
Crystal Systemtetragonal
Input SG129
Solved SG31
R20.9987
Chi20.0294
Rwp/Wr3.4649
Statusaccepted
Valid Structures41
Candidates785
Total Time30m 06.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs586
Refined Structures35
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
561 2 62 866.9 0.0282 312 25 3.001 7.547 9.203 12.482 562 2 51 860.1 0.0505 396 12 3.007 4.189 8.525 24.084 563 1 51 1283.1 0.0328 375 12 3.007 4.126 8.783 35.403 564 2 62 866.9 0.0286 312 25 3.018 12.482 9.203 7.547 565 1 51 1283.1 0.0328 387 12 3.055 8.783 4.126 35.403 566 2 26 658.3 0.0506 390 17 3.073 8.525 8.252 9.358 567 2 26 658.3 0.0506 390 17 3.073 8.525 9.358 8.252 568 2 51 1064.5 0.0347 347 16 3.080 8.952 8.525 13.949 569 1 62 1450.3 0.0216 276 22 3.086 11.671 9.955 12.482 570 1 62 1450.3 0.0216 276 22 3.086 12.482 9.955 11.671 571 1 62 1400.4 0.0208 288 23 3.115 14.856 9.302 10.134 572 2 62 866.9 0.0285 336 26 3.188 9.203 7.547 12.482 573 2 26 546.3 0.0452 412 24 3.241 8.895 14.408 4.262 574 2 62 867.3 0.0499 336 17 3.257 12.466 7.563 9.200 575 2 26 546.3 0.0448 492 21 3.312 4.262 8.895 14.408 576 2 51 1034.6 0.0154 592 22 3.336 8.525 3.714 32.676 577 1 62 1283.1 0.0328 468 12 3.360 4.126 8.783 35.403 578 3 58 867.3 0.0499 368 17 3.408 7.563 9.200 12.466 579 3 58 867.3 0.0499 368 17 3.408 9.200 7.563 12.466 580 3 62 1047.2 0.0085 930 24 3.449 8.525 4.679 26.253 581 3 58 867.3 0.0499 416 17 3.624 7.563 12.466 9.200 582 3 58 867.3 0.0499 416 17 3.624 12.466 7.563 9.200 583 1 187 1198.6 0.0535 220 24 3.754 17.119 4.723 584 3 58 867.3 0.0499 448 17 3.761 9.200 12.466 7.563 585 3 58 867.3 0.0499 448 17 3.761 12.466 9.200 7.563 586 1 85 1350.0 0.0431 252 23 3.832 6.630 30.710 [Pair 1/586] vol=145.0 ų, spg=51, dims= 4.127 8.522 4.124: 2 WP choices. WP #1: spg=51, count=2, dof=3, n_wps=3, wyckoff=[['2f', '2e'], ['2f']] WP #2: spg=51, count=1, dof=2, n_wps=3, wyckoff=[['2f', '2e'], ['2a']] [Pair 2/586] vol=145.0 ų, spg=26, dims= 8.522 4.124 4.127: 1 WP choices. WP #1: spg=26, count=1, dof=6, n_wps=3, wyckoff=[['2b', '2a'], ['2a']] [Pair 3/586] vol=145.0 ų, spg=25, dims= 4.124 8.522 4.127: 1 WP choices. WP #1: spg=25, count=1, dof=6, n_wps=5, wyckoff=[['2h', '1b', '1a'], ['1c', '1b']] ID 1-3: * 6 9 25 Pmm2 7.06 2h 1b 1a 1c 1b , vol=145.0 ų 0.809, -3.607, 0.228, 0.091 64.037, 0.571, 10.045, -26.8, 26.0s [best-energy-ok] ID 2-5: * 6 9 25 Pmm2 7.06 2h 1b 1a 1c 1b , vol=145.0 ų 0.810, -3.607, 0.227, 0.097 63.562, 0.577, 9.896, -26.5, 19.3s [best-energy-ok] ID 3-6: * 6 9 25 Pmm2 7.06 2h 1b 1a 1c 1b , vol=145.0 ų 0.809, -3.608, 0.228, 0.094 63.794, 0.574, 9.968, -26.7, 23.8s ID 4-7: * 6 9 25 Pmm2 7.06 2h 1b 1a 1c 1b , vol=145.0 ų 0.809, -3.608, 0.228, 0.094 63.794, 0.574, 9.968, -26.7, 23.8s ID 5-8: * 6 9 25 Pmm2 7.06 2h 1b 1a 1c 1b , vol=145.0 ų 0.810, -3.606, 0.227, 0.095 63.870, 0.573, 9.992, -26.7, 18.6s ID 6-11: * 6 9 25 Pmm2 7.06 2h 1b 1a 1c 1b , vol=145.0 ų 0.809, -3.607, 0.228, 0.091 64.037, 0.571, 10.045, -26.8, 18.8s ID 7-13: * 6 9 25 Pmm2 7.06 2h 1b 1a 1c 1b , vol=145.0 ų 0.810, -3.606, 0.228, 0.096 64.035, 0.571, 10.044, -26.8, 18.8s ID 8-15: * 6 9 25 Pmm2 7.06 2h 1b 1a 1c 1b , vol=145.0 ų 0.809, -3.606, 0.228, 0.097 63.933, 0.572, 10.012, -26.7, 19.5s ID 9-16: * 6 9 25 Pmm2 7.06 2h 1b 1a 1c 1b , vol=145.0 ų 0.810, -3.607, 0.227, 0.081 63.578, 0.577, 9.901, -26.5, 19.6s ID 10-21: * 6 9 25 Pmm2 7.06 2h 1b 1a 1c 1b , vol=145.0 ų 0.809, -3.608, 0.228, 0.085 63.686, 0.576, 9.935, -26.6, 19.3s ID 11-22: * 6 9 25 Pmm2 7.06 2h 1b 1a 1c 1b , vol=145.0 ų 0.808, -3.607, 0.228, 0.093 63.924, 0.572, 10.009, -26.7, 19.2s ID 12-24: * 6 9 25 Pmm2 7.06 2h 1b 1a 1c 1b , vol=145.0 ų 0.710, -3.289, 0.234, 0.287 77.527, 0.371, 14.722, -33.4, 14.6s ID 13-27: * 6 9 25 Pmm2 7.06 2h 1b 1a 1c 1b , vol=145.0 ų 0.809, -3.607, 0.228, 0.090 64.043, 0.571, 10.046, -26.8, 18.3s ID 14-28: * 6 9 25 Pmm2 7.06 2h 1b 1a 1c 1b , vol=145.0 ų 0.809, -3.608, 0.228, 0.052 63.766, 0.574, 9.960, -26.6, 18.9s Metrics: Wr=63.5621, R2=0.5772, Chi2=9.8961, score=-26.5383, accepted=False, E=-3.6065, dE=0.0019 Final refinement results: Wr=63.5621, R2=0.5772, Chi2=9.8961 Best structure saved to 0510/cifs/Match_Se2Sm_25.cif [Pair 4/586] vol=145.0 ų, spg=31, dims= 4.124 8.522 4.127: 1 WP choices. WP #1: spg=31, count=1, dof=6, n_wps=3, wyckoff=[['2a', '2a'], ['2a']] ID 15-1: * 6 9 31 Pmn21 7.06 2a 2a 2a , vol=145.0 ų 0.861, -3.926, 0.093, 0.088 54.461, 0.690, 7.265, -22.2, 6.2s [best-energy-ok] ID 16-5: * 6 9 31 Pmn21 7.06 2a 2a 2a , vol=145.0 ų 0.756, -5.029, 0.054, 0.092 62.089, 0.597, 9.443, -25.8, 14.7s ID 17-7: * 6 9 31 Pmn21 7.06 2a 2a 2a , vol=145.0 ų 0.759, -5.030, 0.057, 0.069 61.589, 0.603, 9.291, -25.6, 14.0s ID 18-8: * 6 9 31 Pmn21 7.06 2a 2a 2a , vol=145.0 ų 0.988, -5.501, 0.001, 0.092 3.752, 0.999, 0.034, -0.0, 2.7s [best-energy-ok] ID 19-9: * 6 9 31 Pmn21 7.06 2a 2a 2a , vol=145.0 ų 0.988, -5.501, 0.001, 0.070 3.681, 0.999, 0.033, 0.0, 2.8s [best-energy-ok] ID 20-11: * 6 9 31 Pmn21 7.06 2a 2a 2a , vol=145.0 ų 0.988, -5.501, 0.001, 0.084 3.692, 0.999, 0.033, 0.0, 2.7s ID 21-12: * 6 9 31 Pmn21 7.06 2a 2a 2a , vol=145.0 ų 0.988, -5.500, 0.001, 0.079 3.714, 0.999, 0.034, 0.0, 2.8s ID 22-14: * 6 9 31 Pmn21 7.06 2a 2a 2a , vol=145.0 ų 0.989, -5.501, 0.001, 0.099 3.667, 0.999, 0.033, 0.0, 2.9s [best-energy-ok] ID 23-15: * 6 9 31 Pmn21 7.06 2a 2a 2a , vol=145.0 ų 0.988, -5.501, 0.001, 0.078 3.627, 0.999, 0.032, 0.0, 2.8s [best-energy-ok] ID 24-16: * 6 9 31 Pmn21 7.06 2a 2a 2a , vol=145.0 ų 0.989, -5.501, 0.001, 0.098 3.680, 0.999, 0.033, 0.0, 2.7s ID 25-18: * 6 9 31 Pmn21 7.06 2a 2a 2a , vol=145.0 ų 0.988, -5.501, 0.001, 0.069 3.706, 0.999, 0.034, 0.0, 2.8s ID 26-20: * 6 9 31 Pmn21 7.06 2a 2a 2a , vol=145.0 ų 0.597, -5.134, 0.051, 0.093 ID 27-21: * 6 9 31 Pmn21 7.06 2a 2a 2a , vol=145.0 ų 0.988, -5.500, 0.001, 0.089 3.742, 0.999, 0.034, -0.0, 2.9s ID 28-22: * 6 9 31 Pmn21 7.06 2a 2a 2a , vol=145.0 ų 0.758, -5.030, 0.057, 0.070 61.680, 0.602, 9.319, -25.6, 14.1s ID 29-24: * 6 9 31 Pmn21 7.06 2a 2a 2a , vol=145.0 ų 0.989, -5.501, 0.001, 0.060 3.735, 0.999, 0.034, -0.0, 2.4s ID 30-25: * 6 9 31 Pmn21 7.06 2a 2a 2a , vol=145.0 ų 0.988, -5.501, 0.001, 0.099 3.873, 0.998, 0.037, -0.1, 2.7s ID 31-26: * 6 9 31 Pmn21 7.06 2a 2a 2a , vol=145.0 ų 0.647, -4.641, 0.049, 0.087 ID 32-27: * 6 9 31 Pmn21 7.06 2a 2a 2a , vol=145.0 ų 0.865, -3.916, 0.095, 0.089 52.192, 0.715, 6.672, -21.1, 14.9s ID 33-28: * 6 9 31 Pmn21 7.06 2a 2a 2a , vol=145.0 ų 0.651, -3.758, 0.057, 0.086 ID 34-29: * 6 9 31 Pmn21 7.06 2a 2a 2a , vol=145.0 ų 0.988, -5.501, 0.001, 0.072 3.465, 0.999, 0.029, 0.1, 7.6s [best-energy-ok] ID 35-30: * 6 9 31 Pmn21 7.06 2a 2a 2a , vol=145.0 ų 0.646, -4.640, 0.049, 0.073 ID 36-31: * 6 9 31 Pmn21 7.06 2a 2a 2a , vol=145.0 ų 0.988, -5.501, 0.001, 0.095 3.687, 0.999, 0.033, 0.0, 2.7s ID 37-32: * 6 9 31 Pmn21 7.06 2a 2a 2a , vol=145.0 ų 0.646, -4.641, 0.049, 0.070 ID 38-33: * 6 9 31 Pmn21 7.06 2a 2a 2a , vol=145.0 ų 0.988, -5.501, 0.001, 0.054 3.682, 0.999, 0.033, 0.0, 2.6s ID 39-34: * 6 9 31 Pmn21 7.06 2a 2a 2a , vol=145.0 ų 0.564, -5.107, 0.050, 0.457 ID 40-35: * 6 9 31 Pmn21 7.06 2a 2a 2a , vol=145.0 ų 0.988, -5.501, 0.001, 0.078 3.509, 0.999, 0.030, 0.1, 2.7s ID 41-36: * 6 9 31 Pmn21 7.06 2a 2a 2a , vol=145.0 ų 0.755, -5.029, 0.053, 0.099 62.412, 0.592, 9.541, -26.0, 15.6s Metrics: Wr=3.4649, R2=0.9987, Chi2=0.0294, score=0.1063, accepted=True, E=-5.5013, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.4649, R2=0.9987, Chi2=0.0294 Best structure saved to 0510/cifs/Match_Se2Sm_31.cif Accepted solution: spg=31, Wr=3.4649, R2=0.9987, Chi2=0.0294, score=0.1063, E=-5.5013, dE=0.0000, Good fit found early: spg=31, R2=0.9987, Chi2=0.0294, dE_global=0.0000. Stopping search after pair 4/586 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 56.5s 2) Structure inference: 20m 10.3s Total: 30m 06.8s Best solution: spg=31, Wr=3.4649, R2=0.9987, Chi2=0.0294, score=0.1063, E=-5.5013, dE=0.0000, Return best result in spg=31. Best inferred-SG score observed: 0.1063