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LiPd2Sn6_127
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLiPd2Sn6
Crystal Systemtetragonal
Input SG127
Solved SG127
R20.999
Chi20.0257
Rwp/Wr3.0708
Statusaccepted
Valid Structures10
Candidates37
Total Time10m 39.8s
Search Details
Phase 1 SGs89
Phase 2 Pairs32
Refined Structures1
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 63/89: spg=53 | Found 12 cell(s): vol=532.1–1201.2 ų Phase 1 — rank 64/89: spg=30 | Found 12 cell(s): vol=532.1–1201.2 ų Phase 1 — rank 65/89: spg=50 | Found 5 cell(s): vol=575.3–1152.6 ų Phase 1 — rank 66/89: spg=38 | Found 3 cell(s): vol=801.6–1152.6 ų Phase 1 — rank 67/89: spg=65 | Found 3 cell(s): vol=801.6–1152.6 ų Phase 1 — rank 68/89: spg=35 | Found 3 cell(s): vol=801.6–1152.6 ų Phase 1 — rank 69/89: spg=21 | Found 2 cell(s): vol=801.6–1152.6 ų Phase 1 — rank 70/89: spg=62 | Found 8 cell(s): vol=802.8–1188.1 ų Phase 1 — rank 71/89: spg=33 | Found 8 cell(s): vol=802.8–1188.1 ų Phase 1 — rank 72/89: spg=60 | Found 2 cell(s): vol=1152.6–1152.8 ų Phase 1 — rank 73/89: spg=58 | Found 15 cell(s): vol=802.8–1425.1 ų Phase 1 — rank 74/89: spg=34 | Found 15 cell(s): vol=802.8–1425.1 ų Phase 1 — rank 75/89: spg=48 | Found 12 cell(s): vol=1152.8–1425.1 ų Phase 1 — rank 76/89: spg=49 | Found 9 cell(s): vol=802.2–1201.2 ų Phase 1 — rank 77/89: spg=27 | Found 5 cell(s): vol=802.2–1201.2 ų Phase 1 — rank 78/89: spg=57 | Found 7 cell(s): vol=802.2–1201.2 ų Phase 1 — rank 79/89: spg=29 | Found 7 cell(s): vol=802.2–1201.2 ų Phase 1 — rank 80/89: spg=19 | Found 5 cell(s): vol=802.8–1425.1 ų Phase 1 — rank 81/89: spg=20 | Found 1 cell(s): vol=1152.6 ų Phase 1 — rank 82/89: spg=54 | Found 1 cell(s): vol=802.2 ų Phase 1 — rank 83/89: spg=71 | Found 6 cell(s): vol=1425.1 ų Phase 1 — rank 84/89: spg=44 | Found 6 cell(s): vol=1425.1 ų Phase 1 — rank 85/89: spg=24 | Found 1 cell(s): vol=1425.1 ų Phase 1 — rank 86/89: spg=23 | Found 1 cell(s): vol=1425.1 ų Phase 1 — rank 87/89: spg=12 | Found 4 cell(s): vol=575.8–1282.5 ų Phase 1 — rank 88/89: spg=8 | Found 4 cell(s): vol=575.8–1282.5 ų Phase 1 — rank 89/89: spg=5 | Found 4 cell(s): vol=575.8–1282.5 ų Phase 2: ranked 32 (cell, SPG) pair(s) from 89 seed SPG candidates. Volume range: 400.8–1282.5 ų | Total candidates: 37 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 1 127 400.8 0.0003 28 8 0.023 6.721 8.872 2 1 65 801.6 0.0002 68 8 0.039 9.504 9.507 8.872 3 1 21 801.6 0.0002 75 8 0.041 9.504 9.507 8.872 4 1 51 400.9 0.0005 48 14 0.044 6.721 8.874 6.722 5 1 47 801.6 0.0002 130 8 0.054 9.504 9.507 8.872 6 1 47 801.6 0.0002 130 8 0.054 9.507 8.872 9.504 7 1 47 801.6 0.0002 130 8 0.054 8.872 9.507 9.504 8 1 38 801.6 0.0002 152 8 0.059 8.872 9.507 9.504 9 1 55 801.6 0.0002 162 8 0.060 9.504 9.507 8.872 10 1 28 400.9 0.0005 96 14 0.062 6.721 6.722 8.874 11 1 117 801.4 0.0005 121 8 0.080 6.721 17.739 12 2 18 400.9 0.0005 172 14 0.084 6.721 6.722 8.874 13 1 117 801.6 0.0003 94 18 0.087 9.505 8.872 14 1 114 801.4 0.0005 121 12 0.092 6.721 17.739 15 1 96 801.4 0.0009 122 8 0.100 6.721 17.739 16 1 58 802.8 0.0053 108 9 0.204 6.722 6.722 17.767 17 1 55 802.8 0.0054 108 10 0.216 6.722 6.722 17.767 18 1 55 802.2 0.0019 171 19 0.242 6.722 13.440 8.879 19 1 55 802.2 0.0019 171 19 0.242 13.440 6.722 8.879 20 1 47 802.2 0.0019 135 27 0.254 6.722 13.440 8.879 21 1 47 802.2 0.0019 135 27 0.254 13.440 6.722 8.879 22 1 47 802.2 0.0019 135 27 0.254 8.879 6.722 13.440 23 1 47 802.2 0.0019 135 27 0.254 8.879 13.440 6.722 24 1 47 802.2 0.0019 135 27 0.254 6.722 8.879 13.440 25 1 47 802.2 0.0019 135 27 0.254 13.440 8.879 6.722 26 1 21 1152.6 0.0022 248 10 0.275 3.415 19.008 17.758 27 1 47 802.8 0.0052 145 16 0.307 6.722 6.722 17.767 28 1 47 802.8 0.0052 145 16 0.307 6.722 17.767 6.722 29 1 47 802.8 0.0052 145 16 0.307 17.767 6.722 6.722 30 5 62 802.8 0.0053 573 9 0.470 6.722 17.767 6.722 31 1 12 1282.5 0.0114 229 12 0.581 10.763 17.727 8.148 55.580 32 1 12 1163.7 0.0238 313 5 0.591 6.843 5.845 30.444 72.850 [Pair 1/32] vol=400.8 ų, spg=127, dims= 6.721 8.872: 1 WP choices. WP #1: spg=127, count=1, dof=4, n_wps=4, wyckoff=[['2b'], ['4e'], ['8k', '4g']] ID 1-5: * 18 6 127 P4/mbm 7.72 2b 4e 8k 4g , vol=400.8 ų 0.644, -4.331, 0.007, 0.087 ID 2-8: * 18 6 127 P4/mbm 7.72 2b 4e 8k 4g , vol=400.8 ų 0.648, -4.341, 0.001, 0.067 ID 3-20: * 18 6 127 P4/mbm 7.72 2b 4e 8k 4g , vol=400.8 ų 0.640, -4.331, 0.007, 0.081 ID 4-22: * 18 6 127 P4/mbm 7.72 2b 4e 8k 4g , vol=400.8 ų 0.648, -4.341, 0.001, 0.066 ID 5-23: * 18 6 127 P4/mbm 7.72 2b 4e 8k 4g , vol=400.8 ų 0.992, -4.365, 0.006, 0.066 3.071, 0.999, 0.026, 0.3, 10.5s [best-energy-ok] Metrics: Wr=3.0708, R2=0.9990, Chi2=0.0257, score=0.2651, accepted=True, E=-4.3645, dE=0.0000 Final refinement results: Wr=3.0708, R2=0.9990, Chi2=0.0257 Best structure saved to 0510/cifs/Match_LiPd2Sn6_127.cif Accepted solution: spg=127, Wr=3.0708, R2=0.9990, Chi2=0.0257, score=0.2651, E=-4.3645, dE=0.0000, Good fit found for spg=127, but skipping early stop because only 5 structures have been explored [Pair 2/32] vol=801.6 ų, spg=65, dims= 9.504 9.507 8.872: 1 WP choices. WP #1: spg=65, count=1, dof=8, n_wps=8, wyckoff=[['2c', '2a'], ['4l', '4k'], ['8o', '8n', '4j', '4g']] ID 6-3: * 36 11 65 Cmmm 7.72 2c 2a 4l 4k 8o 8n 4j 4g , vol=801.6 ų 0.624, -4.117, 0.059, 0.090 ID 7-20: * 36 11 65 Cmmm 7.72 2c 2a 4l 4k 8o 8n 4j 4g , vol=801.6 ų 0.621, -4.118, 0.060, 0.022 ID 8-31: * 36 11 65 Cmmm 7.72 2c 2a 4l 4k 8o 8n 4j 4g , vol=801.6 ų 0.611, -4.116, 0.063, 0.100 ID 9-62: * 36 11 65 Cmmm 7.72 2c 2a 4l 4k 8o 8n 4j 4g , vol=801.6 ų 0.622, -4.118, 0.059, 0.034 [Pair 3/32] vol=801.6 ų, spg=21, dims= 9.504 9.507 8.872: 1 WP choices. WP #1: spg=21, count=1, dof=9, n_wps=9, wyckoff=[['4k'], ['4i', '2b', '2a'], ['8l', '4k', '4k', '4j', '4h']] ID 10-4: * 36 12 21 C222 7.72 4k 4i 2b 2a 8l 4k 4k 4j 4h , vol=801.6 ų 0.397, -4.023, 0.071, 0.097 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: 7m 55.5s 2) Structure inference: 2m 44.3s Total: 10m 39.8s Best solution: spg=127, Wr=3.0708, R2=0.9990, Chi2=0.0257, score=0.2651, E=-4.3645, dE=0.0000, Return best result in spg=127. Best inferred-SG score observed: 0.2651