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AgSiSm_189
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAgSiSm
Crystal Systemhexagonal
Input SG189
Solved SG157
R20.9964
Chi20.0583
Rwp/Wr5.9256
Statusaccepted
Valid Structures171
Candidates852
Total Time30m 41.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs165
Refined Structures41
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 101-15: * 3 6 25 Pmm2 4.98 1a 1d 1c , vol=95.5 ų 0.445, -3.917, 0.038, 0.093 ID 102-16: * 3 6 25 Pmm2 4.98 1a 1d 1c , vol=95.5 ų 0.444, -3.917, 0.040, 0.010 ID 103-17: * 3 6 25 Pmm2 4.98 1a 1d 1c , vol=95.5 ų 0.451, -3.915, 0.035, 0.249 ID 104-18: * 3 6 25 Pmm2 4.98 1a 1d 1c , vol=95.5 ų 0.445, -3.917, 0.040, 0.039 WP #2: spg=25, count=1, dof=3, n_wps=3, wyckoff=[['1a'], ['1c'], ['1d']] ID 105-1: * 3 6 25 Pmm2 4.98 1a 1c 1d , vol=95.5 ų 0.419, -2.022, 0.088, 0.000 ID 106-2: * 3 6 25 Pmm2 4.98 1a 1c 1d , vol=95.5 ų 0.714, -3.915, 0.044, 0.093 72.635, 0.457, 8.763, -30.1, 16.3s [best-energy-ok] ID 107-3: * 3 6 25 Pmm2 4.98 1a 1c 1d , vol=95.5 ų 0.474, -3.460, 0.031, 0.472 ID 108-4: * 3 6 25 Pmm2 4.98 1a 1c 1d , vol=95.5 ų 0.735, -3.915, 0.046, 0.073 69.423, 0.504, 8.005, -28.6, 13.9s [best-energy-ok] ID 109-5: * 3 6 25 Pmm2 4.98 1a 1c 1d , vol=95.5 ų 0.723, -3.915, 0.045, 0.089 71.345, 0.476, 8.454, -29.5, 16.8s ID 110-6: * 3 6 25 Pmm2 4.98 1a 1c 1d , vol=95.5 ų 0.474, -3.460, 0.031, 0.472 ID 111-7: * 3 6 25 Pmm2 4.98 1a 1c 1d , vol=95.5 ų 0.735, -3.915, 0.046, 0.091 63.848, 0.581, 6.771, -26.0, 15.5s [best-energy-ok] ID 112-8: * 3 6 25 Pmm2 4.98 1a 1c 1d , vol=95.5 ų 0.734, -3.915, 0.046, 0.092 69.635, 0.501, 8.054, -28.7, 16.6s ID 113-9: * 3 6 25 Pmm2 4.98 1a 1c 1d , vol=95.5 ų 0.723, -3.915, 0.045, 0.089 65.052, 0.565, 7.028, -26.6, 17.9s ID 114-10: * 3 6 25 Pmm2 4.98 1a 1c 1d , vol=95.5 ų 0.733, -3.915, 0.046, 0.098 63.969, 0.579, 6.796, -26.1, 15.3s ID 115-11: * 3 6 25 Pmm2 4.98 1a 1c 1d , vol=95.5 ų 0.735, -3.915, 0.046, 0.073 69.423, 0.504, 8.005, -28.6, 14.3s ID 116-13: * 3 6 25 Pmm2 4.98 1a 1c 1d , vol=95.5 ų 0.734, -3.915, 0.046, 0.095 63.811, 0.581, 6.763, -26.0, 15.4s [best-energy-ok] ID 117-14: * 3 6 25 Pmm2 4.98 1a 1c 1d , vol=95.5 ų 0.474, -3.460, 0.031, 0.472 ID 118-15: * 3 6 25 Pmm2 4.98 1a 1c 1d , vol=95.5 ų 0.738, -3.915, 0.047, 0.090 64.022, 0.578, 6.808, -26.1, 16.7s ID 119-16: * 3 6 25 Pmm2 4.98 1a 1c 1d , vol=95.5 ų 0.734, -3.915, 0.046, 0.092 63.833, 0.581, 6.768, -26.0, 17.6s ID 120-18: * 3 6 25 Pmm2 4.98 1a 1c 1d , vol=95.5 ų 0.727, -3.916, 0.045, 0.073 64.834, 0.568, 6.981, -26.5, 16.2s Metrics: Wr=63.8107, R2=0.5812, Chi2=6.7628, score=-26.0050, accepted=False, E=-3.9152, dE=0.0932 Final refinement results: Wr=63.8107, R2=0.5812, Chi2=6.7628 Best structure saved to 0510/cifs/Match_AgSiSm_25.cif WP #3: spg=25, count=1, dof=3, n_wps=3, wyckoff=[['1c'], ['1a'], ['1d']] ID 121-1: * 3 6 25 Pmm2 4.98 1c 1a 1d , vol=95.5 ų 0.590, -3.946, 0.005, 0.000 ID 122-2: * 3 6 25 Pmm2 4.98 1c 1a 1d , vol=95.5 ų 0.598, -4.171, 0.028, 0.037 ID 123-4: * 3 6 25 Pmm2 4.98 1c 1a 1d , vol=95.5 ų 0.599, -4.170, 0.024, 0.092 ID 124-5: * 3 6 25 Pmm2 4.98 1c 1a 1d , vol=95.5 ų 0.598, -4.170, 0.030, 0.093 ID 125-7: * 3 6 25 Pmm2 4.98 1c 1a 1d , vol=95.5 ų 0.598, -4.171, 0.029, 0.067 ID 126-8: * 3 6 25 Pmm2 4.98 1c 1a 1d , vol=95.5 ų 0.598, -4.171, 0.025, 0.063 ID 127-9: * 3 6 25 Pmm2 4.98 1c 1a 1d , vol=95.5 ų 0.598, -4.170, 0.030, 0.093 ID 128-10: * 3 6 25 Pmm2 4.98 1c 1a 1d , vol=95.5 ų 0.598, -4.170, 0.030, 0.100 ID 129-11: * 3 6 25 Pmm2 4.98 1c 1a 1d , vol=95.5 ų 0.599, -4.170, 0.024, 0.092 ID 130-12: * 3 6 25 Pmm2 4.98 1c 1a 1d , vol=95.5 ų 0.599, -4.170, 0.024, 0.081 ID 131-13: * 3 6 25 Pmm2 4.98 1c 1a 1d , vol=95.5 ų 0.598, -4.170, 0.025, 0.098 ID 132-16: * 3 6 25 Pmm2 4.98 1c 1a 1d , vol=95.5 ų 0.598, -4.171, 0.025, 0.063 ID 133-17: * 3 6 25 Pmm2 4.98 1c 1a 1d , vol=95.5 ų 0.599, -4.170, 0.024, 0.081 ID 134-18: * 3 6 25 Pmm2 4.98 1c 1a 1d , vol=95.5 ų 0.598, -4.171, 0.028, 0.034 [Pair 11/165] vol=191.1 ų, spg=157, dims= 7.188 4.269: 3 WP choices. WP #1: spg=157, count=1, dof=6, n_wps=4, wyckoff=[['3c'], ['3c'], ['2b', '1a']] ID 135-3: * 9 8 157 P31m 7.47 3c 3c 2b 1a , vol=191.1 ų 0.698, -4.401, 0.083, 0.081 ID 136-4: * 9 8 157 P31m 7.47 3c 3c 2b 1a , vol=191.1 ų 0.613, -4.268, 0.093, 0.025 ID 137-5: * 9 8 157 P31m 7.47 3c 3c 2b 1a , vol=191.1 ų 0.705, -4.757, 0.041, 0.093 68.468, 0.518, 7.786, -28.2, 2.1s [best-energy-ok] ID 138-7: * 9 8 157 P31m 7.47 3c 3c 2b 1a , vol=191.1 ų 0.705, -4.756, 0.041, 0.094 67.920, 0.526, 7.662, -27.9, 2.4s [best-energy-ok] ID 139-8: * 9 8 157 P31m 7.47 3c 3c 2b 1a , vol=191.1 ų 0.705, -4.757, 0.041, 0.090 68.483, 0.518, 7.789, -28.2, 2.2s ID 140-9: * 9 8 157 P31m 7.47 3c 3c 2b 1a , vol=191.1 ų 0.706, -4.756, 0.041, 0.074 67.886, 0.526, 7.654, -27.9, 2.3s [best-energy-ok] ID 141-12: * 9 8 157 P31m 7.47 3c 3c 2b 1a , vol=191.1 ų 0.697, -4.401, 0.082, 0.089 ID 142-13: * 9 8 157 P31m 7.47 3c 3c 2b 1a , vol=191.1 ų 0.605, -4.268, 0.095, 0.059 ID 143-15: * 9 8 157 P31m 7.47 3c 3c 2b 1a , vol=191.1 ų 0.614, -4.268, 0.092, 0.092 ID 144-17: * 9 8 157 P31m 7.47 3c 3c 2b 1a , vol=191.1 ų 0.698, -4.401, 0.081, 0.081 ID 145-19: * 9 8 157 P31m 7.47 3c 3c 2b 1a , vol=191.1 ų 0.705, -4.757, 0.040, 0.068 67.939, 0.525, 7.666, -27.9, 2.1s ID 146-22: * 9 8 157 P31m 7.47 3c 3c 2b 1a , vol=191.1 ų 0.601, -4.267, 0.097, 0.100 ID 147-23: * 9 8 157 P31m 7.47 3c 3c 2b 1a , vol=191.1 ų 0.607, -4.268, 0.095, 0.047 ID 148-24: * 9 8 157 P31m 7.47 3c 3c 2b 1a , vol=191.1 ų 0.698, -4.401, 0.084, 0.094 ID 149-25: * 9 8 157 P31m 7.47 3c 3c 2b 1a , vol=191.1 ų 0.697, -4.401, 0.082, 0.096 ID 150-27: * 9 8 157 P31m 7.47 3c 3c 2b 1a , vol=191.1 ų 0.705, -4.757, 0.041, 0.071 67.933, 0.525, 7.665, -27.9, 2.3s ID 151-28: * 9 8 157 P31m 7.47 3c 3c 2b 1a , vol=191.1 ų 0.653, -3.900, 0.150, 0.091 ID 152-29: * 9 8 157 P31m 7.47 3c 3c 2b 1a , vol=191.1 ų 0.615, -4.268, 0.092, 0.040 ID 153-30: * 9 8 157 P31m 7.47 3c 3c 2b 1a , vol=191.1 ų 0.705, -4.757, 0.040, 0.092 68.472, 0.518, 7.787, -28.2, 2.0s Metrics: Wr=67.8862, R2=0.5260, Chi2=7.6542, score=-27.8963, accepted=False, E=-4.7560, dE=0.0011 Final refinement results: Wr=67.8862, R2=0.5260, Chi2=7.6542 Best structure saved to 0510/cifs/Match_AgSiSm_157.cif WP #2: spg=157, count=1, dof=6, n_wps=4, wyckoff=[['3c'], ['2b', '1a'], ['3c']] ID 154-4: * 9 8 157 P31m 7.47 3c 2b 1a 3c , vol=191.1 ų 0.715, -4.757, 0.041, 0.096 67.762, 0.528, 7.626, -27.8, 1.7s [best-energy-ok] ID 155-5: * 9 8 157 P31m 7.47 3c 2b 1a 3c , vol=191.1 ų 0.719, -4.756, 0.040, 0.071 67.116, 0.537, 7.482, -27.5, 1.8s [best-energy-ok] ID 156-6: * 9 8 157 P31m 7.47 3c 2b 1a 3c , vol=191.1 ų 0.987, -4.883, 0.002, 0.092 7.446, 0.994, 0.092, -1.5, 2.0s [best-energy-ok] ID 157-7: * 9 8 157 P31m 7.47 3c 2b 1a 3c , vol=191.1 ų 0.988, -4.883, 0.002, 0.047 7.596, 0.994, 0.096, -1.6, 2.0s ID 158-9: * 9 8 157 P31m 7.47 3c 2b 1a 3c , vol=191.1 ų 0.988, -4.883, 0.002, 0.090 7.696, 0.994, 0.098, -1.6, 2.1s ID 159-11: * 9 8 157 P31m 7.47 3c 2b 1a 3c , vol=191.1 ų 0.988, -4.883, 0.002, 0.073 5.926, 0.996, 0.058, -0.9, 3.1s [best-energy-ok] ID 160-13: * 9 8 157 P31m 7.47 3c 2b 1a 3c , vol=191.1 ų 0.988, -4.883, 0.002, 0.099 8.965, 0.992, 0.133, -2.1, 10.6s ID 161-14: * 9 8 157 P31m 7.47 3c 2b 1a 3c , vol=191.1 ų 0.988, -4.883, 0.002, 0.078 7.184, 0.995, 0.086, -1.4, 2.4s ID 162-15: * 9 8 157 P31m 7.47 3c 2b 1a 3c , vol=191.1 ų 0.716, -4.757, 0.040, 0.067 67.643, 0.529, 7.599, -27.8, 1.9s ID 163-16: * 9 8 157 P31m 7.47 3c 2b 1a 3c , vol=191.1 ų 0.718, -4.756, 0.040, 0.080 67.178, 0.536, 7.495, -27.6, 2.0s ID 164-17: * 9 8 157 P31m 7.47 3c 2b 1a 3c , vol=191.1 ų 0.988, -4.883, 0.002, 0.090 9.943, 0.990, 0.164, -2.5, 2.4s ID 165-19: * 9 8 157 P31m 7.47 3c 2b 1a 3c , vol=191.1 ų 0.717, -4.756, 0.040, 0.095 67.583, 0.530, 7.586, -27.8, 2.3s ID 166-22: * 9 8 157 P31m 7.47 3c 2b 1a 3c , vol=191.1 ų 0.988, -4.883, 0.002, 0.060 7.501, 0.994, 0.093, -1.5, 2.4s ID 167-24: * 9 8 157 P31m 7.47 3c 2b 1a 3c , vol=191.1 ų 0.988, -4.883, 0.002, 0.095 5.927, 0.996, 0.058, -0.9, 2.6s ID 168-25: * 9 8 157 P31m 7.47 3c 2b 1a 3c , vol=191.1 ų 0.719, -4.757, 0.040, 0.084 66.835, 0.541, 7.419, -27.4, 2.1s ID 169-27: * 9 8 157 P31m 7.47 3c 2b 1a 3c , vol=191.1 ų 0.717, -4.756, 0.040, 0.078 67.228, 0.535, 7.507, -27.6, 1.9s ID 170-29: * 9 8 157 P31m 7.47 3c 2b 1a 3c , vol=191.1 ų 0.704, -3.418, 0.157, 0.093 ID 171-30: * 9 8 157 P31m 7.47 3c 2b 1a 3c , vol=191.1 ų 0.988, -4.883, 0.002, 0.047 7.592, 0.994, 0.096, -1.6, 2.5s Metrics: Wr=5.9256, R2=0.9964, Chi2=0.0583, score=-0.8873, accepted=True, E=-4.8827, dE=0.0004 Early stop: excellent solution found. Final refinement results: Wr=5.9256, R2=0.9964, Chi2=0.0583 Best structure saved to 0510/cifs/Match_AgSiSm_157.cif Accepted solution: spg=157, Wr=5.9256, R2=0.9964, Chi2=0.0583, score=-0.8873, E=-4.8827, dE=0.0004, Good fit found early: spg=157, R2=0.9964, Chi2=0.0583, dE_global=0.0004. Stopping search after pair 11/165 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 38.9s 2) Structure inference: 19m 03.0s Total: 30m 41.8s Best solution: spg=157, Wr=5.9256, R2=0.9964, Chi2=0.0583, score=-0.8873, E=-4.8827, dE=0.0004, Return best result in spg=157. Best inferred-SG score observed: -0.8873