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Cu5P7Sm4_121
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCu5P7Sm4
Crystal Systemtetragonal
Input SG121
Solved SG121
R20.9987
Chi20.0196
Rwp/Wr3.6251
Statusaccepted
Valid Structures55
Candidates5
Total Time35m 22.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs5
Refined Structures34
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 148/160: spg=65 | Found 47 cell(s): vol=282.9–1288.7 ų Phase 1 — rank 149/160: spg=35 | Found 47 cell(s): vol=282.9–1288.7 ų Phase 1 — rank 150/160: spg=21 | Found 19 cell(s): vol=282.9–1288.7 ų Phase 1 — rank 151/160: spg=67 | Found 35 cell(s): vol=282.9–1235.8 ų Phase 1 — rank 152/160: spg=20 | Found 25 cell(s): vol=282.9–1288.7 ų Phase 1 — rank 153/160: spg=19 | Found 33 cell(s): vol=141.5–1436.8 ų Phase 1 — rank 154/160: spg=56 | Found 77 cell(s): vol=224.4–1288.7 ų Phase 1 — rank 155/160: spg=61 | Found 72 cell(s): vol=283.0–1139.8 ų Phase 1 — rank 156/160: spg=60 | Found 72 cell(s): vol=283.0–1288.7 ų Phase 1 — rank 157/160: spg=48 | Found 93 cell(s): vol=425.1–1436.8 ų Phase 1 — rank 158/160: spg=66 | Found 25 cell(s): vol=592.6–1288.7 ų Phase 1 — rank 159/160: spg=37 | Found 25 cell(s): vol=592.6–1288.7 ų Phase 1 — rank 160/160: spg=69 | Found 9 cell(s): vol=854.7–1131.3 ų Phase 2: ranked 5 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 282.9–565.7 ų | Total candidates: 5 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 1 123 282.9 0.0004 63 21 0.043 5.359 9.850 2 1 121 565.7 0.0008 67 12 0.064 5.359 19.696 3 1 123 282.9 0.0008 133 15 0.071 3.790 19.696 4 1 107 565.7 0.0008 162 12 0.100 5.359 19.696 5 1 123 424.3 0.0008 203 15 0.107 3.790 29.544 [Pair 1/5] vol=282.9 ų, spg=123, dims= 5.359 9.850: 1 WP choices. WP #1: spg=123, count=1, dof=7, n_wps=9, wyckoff=[['2h', '2h', '1c'], ['2h', '2h', '2h', '1d'], ['2h', '2h']] [Pair 2/5] vol=565.7 ų, spg=121, dims= 5.359 19.696: 1 WP choices. WP #1: spg=121, count=5, dof=5, n_wps=7, wyckoff=[['4e', '4d', '2a'], ['8i', '4c', '2b'], ['8i']] ID 1-6: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.988, -5.625, 0.000, 0.078 3.694, 0.999, 0.020, 0.0, 10.0s [best-energy-ok] ID 2-9: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.897, -5.051, 0.065, 0.095 57.970, 0.655, 5.006, -23.2, 20.0s ID 3-11: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.719, -4.141, 0.131, 0.388 ID 4-12: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.383, -1.159, 0.158, 0.090 ID 5-22: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.710, -4.144, 0.132, 0.067 ID 6-29: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.776, -4.730, 0.167, 0.079 ID 7-30: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.529, -1.543, 0.026, 0.230 ID 8-32: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.673, -4.173, 0.122, 0.072 ID 9-38: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.988, -5.625, 0.001, 0.073 3.695, 0.999, 0.020, 0.0, 3.1s ID 10-39: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.988, -5.625, 0.000, 0.078 3.691, 0.999, 0.020, 0.0, 3.3s [best-energy-ok] ID 11-40: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.898, -5.051, 0.064, 0.063 61.722, 0.609, 5.675, -24.9, 6.9s ID 12-41: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.847, -4.595, 0.031, 0.093 72.125, 0.466, 7.749, -29.7, 1.7s ID 13-44: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.859, -4.713, 0.148, 0.090 55.438, 0.685, 4.578, -22.1, 25.5s ID 14-45: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.275, -1.164, 0.131, 0.097 ID 15-48: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.673, -4.173, 0.123, 0.060 ID 16-53: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.899, -5.051, 0.065, 0.087 57.786, 0.657, 4.974, -23.1, 18.7s ID 17-54: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.988, -5.625, 0.001, 0.083 3.627, 0.999, 0.020, 0.0, 3.5s [best-energy-ok] ID 18-59: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.988, -5.624, 0.001, 0.094 3.629, 0.999, 0.020, 0.0, 3.3s ID 19-62: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.710, -4.144, 0.133, 0.043 ID 20-64: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.896, -5.051, 0.065, 0.078 59.168, 0.641, 5.215, -23.7, 13.5s ID 21-69: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.843, -4.594, 0.026, 0.121 70.726, 0.487, 7.451, -29.1, 5.5s ID 22-71: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.988, -5.624, 0.000, 0.094 3.691, 0.999, 0.020, 0.0, 3.3s ID 23-74: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.897, -5.083, 0.077, 0.110 62.306, 0.602, 5.783, -25.2, 8.1s ID 24-78: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.779, -4.730, 0.166, 0.078 ID 25-83: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.777, -4.730, 0.167, 0.049 ID 26-85: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.672, -4.173, 0.124, 0.062 ID 27-90: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.491, -0.949, 0.078, 0.071 ID 28-92: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.974, -5.058, 0.022, 0.049 3.891, 0.998, 0.023, -0.1, 3.2s ID 29-93: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.988, -5.625, 0.001, 0.087 3.696, 0.999, 0.020, 0.0, 3.9s ID 30-99: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.988, -5.625, 0.000, 0.062 3.697, 0.999, 0.020, 0.0, 3.3s ID 31-104: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.782, -4.731, 0.166, 0.061 55.328, 0.686, 4.560, -22.0, 28.8s ID 32-108: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.988, -5.624, 0.001, 0.092 3.630, 0.999, 0.020, 0.0, 3.1s ID 33-110: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.756, -4.133, 0.150, 0.050 ID 34-117: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.764, -4.167, 0.152, 0.087 ID 35-120: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.988, -5.625, 0.001, 0.058 3.625, 0.999, 0.020, 0.0, 3.4s [best-energy-ok] ID 36-123: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.783, -4.731, 0.166, 0.035 58.423, 0.650, 5.084, -23.4, 24.4s ID 37-128: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.898, -5.051, 0.065, 0.074 61.634, 0.610, 5.659, -24.9, 9.6s ID 38-132: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.974, -5.058, 0.022, 0.029 4.818, 0.998, 0.035, -0.4, 3.3s ID 39-134: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.988, -5.624, 0.000, 0.074 5.530, 0.997, 0.046, -0.7, 3.7s ID 40-135: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.892, -4.622, 0.026, 0.476 62.942, 0.593, 5.901, -25.5, 8.7s ID 41-148: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.988, -5.624, 0.001, 0.070 3.695, 0.999, 0.020, 0.0, 3.0s ID 42-149: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.790, -4.731, 0.165, 0.071 58.295, 0.651, 5.062, -23.4, 28.1s ID 43-152: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.672, -4.173, 0.124, 0.083 ID 44-155: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.988, -5.624, 0.001, 0.091 5.514, 0.997, 0.045, -0.7, 4.1s ID 45-156: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.884, -4.743, 0.163, 0.232 56.817, 0.669, 4.809, -22.7, 29.7s ID 46-157: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.673, -4.173, 0.124, 0.058 ID 47-164: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.782, -4.731, 0.166, 0.049 58.391, 0.650, 5.079, -23.4, 24.8s ID 48-176: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.846, -4.595, 0.031, 0.093 72.138, 0.466, 7.752, -29.7, 10.1s ID 49-184: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.673, -4.173, 0.123, 0.091 ID 50-188: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.776, -4.730, 0.167, 0.073 ID 51-191: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.712, -4.144, 0.132, 0.083 ID 52-194: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.897, -5.084, 0.077, 0.178 61.911, 0.607, 5.710, -25.0, 8.2s ID 53-195: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.540, -1.533, 0.011, 0.271 ID 54-198: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.988, -5.624, 0.001, 0.078 3.696, 0.999, 0.020, 0.0, 3.7s ID 55-201: * 32 7 121 I-42m 6.67 4e 4d 2a 8i 4c 2b 8i , vol=565.7 ų 0.896, -5.051, 0.065, 0.059 62.393, 0.601, 5.799, -25.2, 13.1s Metrics: Wr=3.6251, R2=0.9987, Chi2=0.0196, score=0.0440, accepted=True, E=-5.6246, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.6251, R2=0.9987, Chi2=0.0196 Best structure saved to 0510/cifs/Match_Cu5P7Sm4_121.cif Accepted solution: spg=121, Wr=3.6251, R2=0.9987, Chi2=0.0196, score=0.0440, E=-5.6246, dE=0.0000, Good fit found early: spg=121, R2=0.9987, Chi2=0.0196, dE_global=0.0000. Stopping search after pair 2/5 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 34.4s 2) Structure inference: 22m 48.4s Total: 35m 22.7s Best solution: spg=121, Wr=3.6251, R2=0.9987, Chi2=0.0196, score=0.0440, E=-5.6246, dE=0.0000, Return best result in spg=121. Best inferred-SG score observed: 0.0440