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Pr5Si3_140
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaPr5Si3
Crystal Systemtetragonal
Input SG140
Solved SG140
R20.9986
Chi20.0196
Rwp/Wr3.6362
Statusaccepted
Valid Structures14
Candidates49
Total Time17m 02.3s
Search Details
Phase 1 SGs97
Phase 2 Pairs18
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 60/97: spg=19 | Found 4 cell(s): vol=655.8–1357.3 ų Phase 1 — rank 61/97: spg=51 | Found 18 cell(s): vol=655.8–1468.7 ų Phase 1 — rank 62/97: spg=28 | Found 18 cell(s): vol=655.8–1468.7 ų Phase 1 — rank 63/97: spg=26 | Found 12 cell(s): vol=655.8–1468.7 ų Phase 1 — rank 64/97: spg=59 | Found 15 cell(s): vol=649.6–1357.3 ų Phase 1 — rank 65/97: spg=31 | Found 15 cell(s): vol=649.6–1357.3 ų Phase 1 — rank 66/97: spg=49 | Found 9 cell(s): vol=870.5–1468.7 ų Phase 1 — rank 67/97: spg=27 | Found 5 cell(s): vol=870.5–1468.7 ų Phase 1 — rank 68/97: spg=53 | Found 8 cell(s): vol=655.8–1357.3 ų Phase 1 — rank 69/97: spg=30 | Found 8 cell(s): vol=655.8–1357.3 ų Phase 1 — rank 70/97: spg=57 | Found 6 cell(s): vol=870.5–1357.3 ų Phase 1 — rank 71/97: spg=29 | Found 6 cell(s): vol=870.5–1357.3 ų Phase 1 — rank 72/97: spg=62 | Found 7 cell(s): vol=649.6–1357.3 ų Phase 1 — rank 73/97: spg=33 | Found 7 cell(s): vol=649.6–1357.3 ų Phase 1 — rank 74/97: spg=58 | Found 7 cell(s): vol=649.6–1357.3 ų Phase 1 — rank 75/97: spg=55 | Found 7 cell(s): vol=870.5–1078.1 ų Phase 1 — rank 76/97: spg=34 | Found 7 cell(s): vol=649.6–1357.3 ų Phase 1 — rank 77/97: spg=32 | Found 7 cell(s): vol=870.5–1078.1 ų Phase 1 — rank 78/97: spg=56 | Found 5 cell(s): vol=870.5–1357.3 ų Phase 1 — rank 79/97: spg=52 | Found 5 cell(s): vol=649.6–1357.3 ų Phase 1 — rank 80/97: spg=60 | Found 4 cell(s): vol=870.5–1357.3 ų Phase 1 — rank 81/97: spg=50 | Found 5 cell(s): vol=870.5–1076.6 ų Phase 1 — rank 82/97: spg=48 | Found 3 cell(s): vol=870.5–870.5 ų Phase 1 — rank 83/97: spg=71 | Found 3 cell(s): vol=870.5–870.5 ų Phase 1 — rank 84/97: spg=44 | Found 3 cell(s): vol=870.5–870.5 ų Phase 1 — rank 85/97: spg=24 | Found 1 cell(s): vol=870.5 ų Phase 1 — rank 86/97: spg=23 | Found 1 cell(s): vol=870.5 ų Phase 1 — rank 87/97: spg=74 | Found 2 cell(s): vol=870.5 ų Phase 1 — rank 88/97: spg=46 | Found 2 cell(s): vol=870.5–870.5 ų Phase 1 — rank 89/97: spg=72 | Found 1 cell(s): vol=870.5 ų Phase 1 — rank 90/97: spg=45 | Found 1 cell(s): vol=870.5 ų Phase 1 — rank 91/97: spg=61 | Found 3 cell(s): vol=870.5–870.5 ų Phase 1 — rank 92/97: spg=54 | Found 3 cell(s): vol=870.5–870.5 ų Phase 1 — rank 93/97: spg=15 | Found 1 cell(s): vol=872.2 ų Phase 1 — rank 94/97: spg=9 | Found 1 cell(s): vol=872.2 ų Phase 1 — rank 95/97: spg=12 | Found 5 cell(s): vol=544.2–1310.3 ų Phase 1 — rank 96/97: spg=8 | Found 5 cell(s): vol=544.2–1310.3 ų Phase 1 — rank 97/97: spg=5 | Found 5 cell(s): vol=544.2–1310.3 ų Phase 2: ranked 18 (cell, SPG) pair(s) from 97 seed SPG candidates. Volume range: 869.8–962.0 ų | Total candidates: 49 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 72 870.5 0.0002 35 8 0.022 7.900 7.892 13.962 2 1 87 869.8 0.0005 55 5 0.032 7.893 13.962 3 4 140 869.8 0.0005 90 5 0.040 7.893 13.962 4 1 82 869.8 0.0005 94 5 0.041 7.893 13.962 5 2 130 869.8 0.0004 107 8 0.051 7.893 13.962 6 1 118 869.8 0.0004 87 12 0.055 7.893 13.962 7 4 62 870.5 0.0002 428 8 0.078 7.900 13.962 7.892 8 1 85 869.8 0.0004 133 19 0.083 7.893 13.962 9 4 62 870.5 0.0002 542 8 0.087 13.962 7.900 7.892 10 4 12 870.4 0.0009 508 5 0.125 11.155 13.974 7.888 45.060 11 1 9 872.2 0.0045 240 3 0.131 16.066 7.896 7.900 60.490 12 4 62 870.5 0.0003 542 20 0.144 7.900 7.892 13.962 13 3 5 870.4 0.0009 724 5 0.149 11.155 13.974 7.888 45.060 14 4 15 872.2 0.0045 395 3 0.169 16.066 7.896 7.900 60.490 15 4 12 872.2 0.0045 553 5 0.244 16.066 7.896 7.900 60.490 16 3 5 872.2 0.0045 656 5 0.266 16.066 7.896 7.900 60.490 17 4 12 962.0 0.0191 595 7 0.549 17.789 7.896 8.175 56.900 18 3 5 962.0 0.0191 696 7 0.594 17.789 7.896 8.175 56.900 [Pair 1/18] vol=870.5 ų, spg=72, dims= 7.900 7.892 13.962: 1 WP choices. WP #1: spg=72, count=1, dof=5, n_wps=5, wyckoff=[['8j', '8g', '4b'], ['8j', '4a']] [Pair 2/18] vol=869.8 ų, spg=87, dims= 7.893 13.962: 1 WP choices. WP #1: spg=87, count=2, dof=7, n_wps=5, wyckoff=[['8h', '8h', '4d'], ['8h', '4e']] ID 1-4: * 32 9 87 I4/m 6.02 8h 8h 4d 8h 4e , vol=869.8 ų 0.440, -1.280, 0.254, 0.075 ID 2-15: * 32 9 87 I4/m 6.02 8h 8h 4d 8h 4e , vol=869.8 ų 0.377, -1.304, 0.256, 0.065 ID 3-24: * 32 9 87 I4/m 6.02 8h 8h 4d 8h 4e , vol=869.8 ų 0.433, -1.276, 0.255, 0.064 ID 4-50: * 32 9 87 I4/m 6.02 8h 8h 4d 8h 4e , vol=869.8 ų 0.439, -1.280, 0.254, 0.099 [Pair 3/18] vol=869.8 ų, spg=140, dims= 7.893 13.962: 4 WP choices. WP #1: spg=140, count=1, dof=3, n_wps=4, wyckoff=[['16l', '4c'], ['8h', '4a']] ID 5-5: * 32 5 140 I4/mcm 6.02 16l 4c 8h 4a , vol=869.8 ų 0.990, -5.582, 0.004, 0.084 3.639, 0.999, 0.020, 0.0, 9.1s [best-energy-ok] ID 6-8: * 32 5 140 I4/mcm 6.02 16l 4c 8h 4a , vol=869.8 ų 0.990, -5.582, 0.005, 0.053 3.636, 0.999, 0.020, 0.0, 2.7s [best-energy-ok] ID 7-9: * 32 5 140 I4/mcm 6.02 16l 4c 8h 4a , vol=869.8 ų 0.978, -5.570, 0.007, 0.204 3.637, 0.999, 0.020, 0.0, 2.5s ID 8-15: * 32 5 140 I4/mcm 6.02 16l 4c 8h 4a , vol=869.8 ų 0.992, -5.580, 0.003, 0.110 3.636, 0.999, 0.020, 0.0, 2.8s ID 9-16: * 32 5 140 I4/mcm 6.02 16l 4c 8h 4a , vol=869.8 ų 0.990, -5.582, 0.005, 0.065 3.637, 0.999, 0.020, 0.0, 2.7s ID 10-19: * 32 5 140 I4/mcm 6.02 16l 4c 8h 4a , vol=869.8 ų 0.909, -4.793, 0.066, 0.047 11.854, 0.985, 0.209, -3.3, 42.2s ID 11-21: * 32 5 140 I4/mcm 6.02 16l 4c 8h 4a , vol=869.8 ų 0.991, -5.582, 0.005, 0.058 3.636, 0.999, 0.020, 0.0, 2.8s ID 12-22: * 32 5 140 I4/mcm 6.02 16l 4c 8h 4a , vol=869.8 ų 0.991, -5.582, 0.005, 0.058 3.636, 0.999, 0.020, 0.0, 2.2s ID 13-26: * 32 5 140 I4/mcm 6.02 16l 4c 8h 4a , vol=869.8 ų 0.990, -5.582, 0.005, 0.044 3.636, 0.999, 0.020, 0.0, 2.6s ID 14-27: * 32 5 140 I4/mcm 6.02 16l 4c 8h 4a , vol=869.8 ų 0.952, -5.530, 0.013, 0.364 3.640, 0.999, 0.020, 0.0, 7.2s Metrics: Wr=3.6362, R2=0.9986, Chi2=0.0196, score=0.0395, accepted=True, E=-5.5817, dE=0.0004 Early stop: excellent solution found. Final refinement results: Wr=3.6362, R2=0.9986, Chi2=0.0196 Best structure saved to 0510/cifs/Match_Pr5Si3_140.cif Accepted solution: spg=140, Wr=3.6362, R2=0.9986, Chi2=0.0196, score=0.0395, E=-5.5817, dE=0.0004, Good fit found early: spg=140, R2=0.9986, Chi2=0.0196, dE_global=0.0004. Stopping search after pair 3/18 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 26.7s 2) Structure inference: 9m 35.7s Total: 17m 02.3s Best solution: spg=140, Wr=3.6362, R2=0.9986, Chi2=0.0196, score=0.0395, E=-5.5817, dE=0.0004, Return best result in spg=140. Best inferred-SG score observed: 0.0395