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Ag3Sb_25

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAg3Sb
Crystal Systemorthorhombic
Input SG25
Solved SG25
R20.9985
Chi20.0152
Rwp/Wr3.7842
Statusaccepted
Valid Structures65
Candidates536
Total Time25m 55.4s
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Search Details

Phase 1 SGs160
Phase 2 Pairs433
Refined Structures40
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview

[Pair 5/433] vol=81.1 Å³, spg=47, dims=   3.260     4.814     5.169: 2 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']]
ID  7-1: *  4   4   47 Pmmm           9.12 2t 1c 1a ,  vol=81.1 Å³ 0.524, -2.923, 0.035, 0.128
ID  8-3: *  4   4   47 Pmmm           9.12 2t 1c 1a ,  vol=81.1 Å³ 0.524, -2.923, 0.035, 0.066
ID  9-4: *  4   4   47 Pmmm           9.12 2t 1c 1a ,  vol=81.1 Å³ 0.524, -2.923, 0.035, 0.066
ID 10-5: *  4   4   47 Pmmm           9.12 2t 1c 1a ,  vol=81.1 Å³ 0.524, -2.923, 0.035, 0.128
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']]
ID 11-1: *  4   4   47 Pmmm           9.12 2r 1c 1a ,  vol=81.1 Å³ 0.440, -2.798, 0.105, 0.211
ID 12-3: *  4   4   47 Pmmm           9.12 2r 1c 1a ,  vol=81.1 Å³ 0.440, -2.798, 0.105, 0.087
ID 13-4: *  4   4   47 Pmmm           9.12 2r 1c 1a ,  vol=81.1 Å³ 0.440, -2.798, 0.105, 0.087
ID 14-5: *  4   4   47 Pmmm           9.12 2r 1c 1a ,  vol=81.1 Å³ 0.440, -2.798, 0.105, 0.211

[Pair 6/433] vol=81.1 Å³, spg=47, dims=   4.814     3.260     5.169: 2 WP choices.
WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2t', '1c'], ['1a']]
ID 15-1: *  4   4   47 Pmmm           9.12 2t 1c 1a ,  vol=81.1 Å³ 0.524, -2.923, 0.035, 0.128
ID 16-3: *  4   4   47 Pmmm           9.12 2t 1c 1a ,  vol=81.1 Å³ 0.524, -2.923, 0.035, 0.066
ID 17-4: *  4   4   47 Pmmm           9.12 2t 1c 1a ,  vol=81.1 Å³ 0.524, -2.923, 0.035, 0.066
ID 18-5: *  4   4   47 Pmmm           9.12 2t 1c 1a ,  vol=81.1 Å³ 0.524, -2.923, 0.035, 0.128
WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['2r', '1c'], ['1a']]

[Pair 7/433] vol=81.1 Å³, spg=25, dims=   5.169     4.814     3.260: 1 WP choices.
WP #1: spg=25, count=7, dof=4, n_wps=4, wyckoff=[['1d', '1b', '1a'], ['1c']]
  Refinement failed; continuing search without refined metrics.
ID 19-1: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.898, -3.029, 0.011, 0.252 [refine-failed]
ID 20-2: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.896, -3.040, 0.007, 0.080 34.005,  0.881,  1.228, -12.5, 19.0s [best-energy-ok]
ID 21-3: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.897, -3.039, 0.007, 0.099 34.759,  0.876,  1.283, -12.8, 5.1s
ID 22-4: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.409, -2.859, 0.059, 0.039
ID 23-5: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.375, -2.374, 0.164, 0.000
ID 24-6: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.897, -3.039, 0.007, 0.099 39.448,  0.840,  1.653, -14.8, 4.3s
ID 25-7: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.897, -3.040, 0.007, 0.096 33.605,  0.884,  1.199, -12.4, 5.7s [best-energy-ok]
ID 26-9: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.375, -2.374, 0.164, 0.000
ID 27-10: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.897, -3.034, 0.009, 0.206 31.208,  0.900,  1.034, -11.3, 16.9s [best-energy-ok]
ID 28-11: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.897, -3.034, 0.009, 0.206 33.378,  0.886,  1.183, -12.3, 5.2s
ID 29-12: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.898, -3.033, 0.010, 0.242 37.373,  0.857,  1.483, -14.0, 4.1s
Metrics: Wr=31.2078, R2=0.9001, Chi2=1.0344, score=-11.3399, accepted=False, E=-3.0344, dE=0.0055

Final refinement results: Wr=31.2078, R2=0.9001, Chi2=1.0344
Best structure saved to 0510/cifs/Match_Ag3Sb_25.cif

[Pair 8/433] vol=81.1 Å³, spg=25, dims=   3.260     5.169     4.814: 1 WP choices.
WP #1: spg=25, count=7, dof=4, n_wps=4, wyckoff=[['1d', '1b', '1a'], ['1c']]
ID 30-1: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.802, -3.059, 0.007, 0.053 64.761,  0.570,  4.454, -25.9, 8.6s [best-energy-ok]
ID 31-2: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.409, -2.859, 0.059, 0.044
ID 32-3: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.770, -3.057, 0.008, 0.080 69.016,  0.511,  5.059, -27.9, 7.8s
ID 33-4: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.766, -3.057, 0.008, 0.098 69.412,  0.506,  5.117, -28.0, 9.3s
ID 34-5: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.892, -3.050, 0.006, 0.095 51.891,  0.724,  2.860, -20.2, 1.7s [best-energy-ok]
ID 35-6: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.896, -3.041, 0.007, 0.000 32.675,  0.890,  1.134, -12.0, 3.1s [best-energy-ok]
ID 36-7: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.875, -3.056, 0.005, 0.061 55.159,  0.688,  3.231, -21.7, 2.3s
ID 37-8: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.804, -3.059, 0.007, 0.051 63.825,  0.582,  4.327, -25.5, 6.1s
ID 38-9: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.409, -2.859, 0.059, 0.065
ID 39-10: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.824, -3.060, 0.006, 0.057 62.395,  0.601,  4.135, -24.9, 5.1s
ID 40-11: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.824, -3.060, 0.006, 0.057 61.652,  0.610,  4.037, -24.6, 5.4s
ID 41-12: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.875, -3.056, 0.005, 0.062 55.649,  0.682,  3.289, -21.9, 2.1s
ID 42-13: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.792, -3.059, 0.007, 0.084 65.022,  0.566,  4.490, -26.1, 9.1s
ID 43-14: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.778, -3.058, 0.008, 0.075 68.268,  0.522,  4.950, -27.5, 5.6s
ID 44-15: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.875, -3.056, 0.005, 0.062 55.508,  0.684,  3.272, -21.8, 1.7s
ID 45-16: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.753, -3.056, 0.009, 0.100 70.680,  0.487,  5.306, -28.6, 13.5s
Metrics: Wr=32.6748, R2=0.8904, Chi2=1.1339, score=-11.9610, accepted=False, E=-3.0407, dE=0.0189

Final refinement results: Wr=32.6748, R2=0.8904, Chi2=1.1339
Best structure saved to 0510/cifs/Match_Ag3Sb_25.cif

[Pair 9/433] vol=81.1 Å³, spg=25, dims=   3.260     4.814     5.169: 1 WP choices.
WP #1: spg=25, count=7, dof=4, n_wps=4, wyckoff=[['1d', '1b', '1a'], ['1c']]
ID 46-1: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.987, -3.083, 0.002, 0.088  3.785,  0.999,  0.015, -0.0, 2.3s [best-energy-ok]
ID 47-2: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.897, -3.041, 0.007, 0.079 67.780,  0.529,  4.879, -27.3, 2.8s
ID 48-3: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.986, -3.084, 0.002, 0.091  3.796,  0.999,  0.015, -0.0, 2.3s
ID 49-4: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.988, -3.084, 0.002, 0.096  3.795,  0.999,  0.015, -0.0, 2.4s
ID 50-5: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.988, -3.085, 0.002, 0.028  3.784,  0.999,  0.015, -0.0, 2.4s [best-energy-ok]
ID 51-6: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.987, -3.084, 0.002, 0.053  3.784,  0.999,  0.015, -0.0, 2.2s
ID 52-7: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.987, -3.084, 0.002, 0.060  3.795,  0.999,  0.015, -0.0, 2.1s
ID 53-8: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.987, -3.084, 0.002, 0.095  3.784,  0.999,  0.015, -0.0, 2.1s
ID 54-9: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.987, -3.083, 0.002, 0.088  3.785,  0.999,  0.015, -0.0, 2.5s
ID 55-10: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.986, -3.084, 0.002, 0.079  3.796,  0.999,  0.015, -0.0, 13.2s
ID 56-11: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.986, -3.084, 0.002, 0.079  3.784,  0.999,  0.015, -0.0, 2.1s
ID 57-12: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.987, -3.084, 0.002, 0.076  3.784,  0.999,  0.015, -0.0, 2.3s
ID 58-13: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.986, -3.084, 0.002, 0.083  3.796,  0.999,  0.015, -0.0, 2.8s
ID 59-14: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.986, -3.084, 0.002, 0.088  3.784,  0.999,  0.015, -0.0, 2.1s
ID 60-15: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.986, -3.084, 0.002, 0.095  3.796,  0.999,  0.015, -0.0, 2.3s
ID 61-16: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.490, -2.540, 0.101, 0.065
ID 62-17: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.987, -3.084, 0.002, 0.084  3.784,  0.999,  0.015, -0.0, 2.0s
ID 63-18: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.986, -3.084, 0.002, 0.093  3.796,  0.999,  0.015, -0.0, 2.1s
ID 64-19: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.985, -3.084, 0.002, 0.088  3.796,  0.999,  0.015, -0.0, 2.0s
ID 65-20: *  4   7   25 Pmm2           9.12 1d 1b 1a 1c ,  vol=81.1 Å³ 0.986, -3.084, 0.002, 0.093  3.796,  0.999,  0.015, -0.0, 2.2s
Metrics: Wr=3.7842, R2=0.9985, Chi2=0.0152, score=-0.0189, accepted=True, E=-3.0845, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.7842, R2=0.9985, Chi2=0.0152
Best structure saved to 0510/cifs/Match_Ag3Sb_25.cif
Accepted solution: spg=25, Wr=3.7842, R2=0.9985, Chi2=0.0152, score=-0.0189, E=-3.0845, dE=0.0000, 
Good fit found early: spg=25, R2=0.9985, Chi2=0.0152, dE_global=0.0000. Stopping search after pair 9/433 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 15m 45.5s
  2) Structure inference: 10m 09.9s
  Total: 25m 55.4s
Best solution: spg=25, Wr=3.7842, R2=0.9985, Chi2=0.0152, score=-0.0189, E=-3.0845, dE=0.0000, 
Return best result in spg=25.
Best inferred-SG score observed: -0.0189