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Ag2O6PV_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAg2O6PV
Crystal Systemmonoclinic
Input SG12
Solved SG35
R20.9975
Chi20.0599
Rwp/Wr4.8227
Statusaccepted
Valid Structures116
Candidates53
Total Time3h 24m 35.6s
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Search Details

Phase 1 SGs74
Phase 2 Pairs19
Refined Structures68
Refine Failures19
Reached maximum structure limit and Stop further generation.
Log Preview

ID 59-12: * 40  17   12 C2/m           5.07 8j 4i 4i 4i 4i 4h 4g 2c 2b 2d 2a ,  vol=515.8 Å³ 0.808, -5.548, 0.138, 0.074 71.193,  0.464, 13.055, -30.4, 33.9s
ID 60-27: * 40  17   12 C2/m           5.07 8j 4i 4i 4i 4i 4h 4g 2c 2b 2d 2a ,  vol=515.8 Å³ 0.924, -5.572, 0.117, 0.074 55.658,  0.672,  7.979, -22.9, 11.8s
ID 61-28: * 40  17   12 C2/m           5.07 8j 4i 4i 4i 4i 4h 4g 2c 2b 2d 2a ,  vol=515.8 Å³ 0.911, -5.572, 0.115, 0.079 60.553,  0.612,  9.445, -25.2, 16.3s
ID 62-32: * 40  17   12 C2/m           5.07 8j 4i 4i 4i 4i 4h 4g 2c 2b 2d 2a ,  vol=515.8 Å³ 0.950, -5.572, 0.121, 0.089 27.329,  0.921,  1.924, -9.9, 35.6s
ID 63-35: * 40  17   12 C2/m           5.07 8j 4i 4i 4i 4i 4h 4g 2c 2b 2d 2a ,  vol=515.8 Å³ 0.934, -5.573, 0.120, 0.082 51.909,  0.715,  6.941, -21.1, 41.2s
ID 64-42: * 40  17   12 C2/m           5.07 8j 4i 4i 4i 4i 4h 4g 2c 2b 2d 2a ,  vol=515.8 Å³ 0.926, -4.860, 0.193, 0.079 59.614,  0.624,  9.154, -24.7, 4.0s
ID 65-46: * 40  17   12 C2/m           5.07 8j 4i 4i 4i 4i 4h 4g 2c 2b 2d 2a ,  vol=515.8 Å³ 0.797, -5.680, 0.149, 0.079 72.423,  0.445, 13.511, -31.0, 42.0s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 66-65: * 40  17   12 C2/m           5.07 8j 4i 4i 4i 4i 4h 4g 2c 2b 2d 2a ,  vol=515.8 Å³ 0.803, -5.680, 0.149, 0.073 [refine-failed]
ID 67-66: * 40  17   12 C2/m           5.07 8j 4i 4i 4i 4i 4h 4g 2c 2b 2d 2a ,  vol=515.8 Å³ 0.804, -5.680, 0.148, 0.081 71.077,  0.466, 13.013, -30.3, 45.9s [best-energy-ok]
ID 68-87: * 40  17   12 C2/m           5.07 8j 4i 4i 4i 4i 4h 4g 2c 2b 2d 2a ,  vol=515.8 Å³ 0.793, -5.701, 0.106, 0.050 72.559,  0.443, 13.561, -31.1, 7.3s
ID 69-91: * 40  17   12 C2/m           5.07 8j 4i 4i 4i 4i 4h 4g 2c 2b 2d 2a ,  vol=515.8 Å³ 0.804, -5.680, 0.148, 0.079 71.417,  0.461, 13.138, -30.5, 12.9s
ID 70-92: * 40  17   12 C2/m           5.07 8j 4i 4i 4i 4i 4h 4g 2c 2b 2d 2a ,  vol=515.8 Å³ 0.796, -5.680, 0.149, 0.086 72.625,  0.442, 13.586, -31.1, 33.8s
Metrics: Wr=71.0770, R2=0.4658, Chi2=13.0130, score=-30.3348, accepted=False, E=-5.6797, dE=0.0796

Final refinement results: Wr=71.0770, R2=0.4658, Chi2=13.0130
Best structure saved to 0518/cifs/Match_Ag2O6PV_12.cif

[Pair 9/19] vol=515.6 Å³, spg=59, dims=   6.351    12.614     6.436: 2 WP choices.
WP #1: spg=59, count=1, dof=18, n_wps=9, wyckoff=[['4f', '4e'], ['8g', '8g', '4f', '4e'], ['2b', '2a'], ['4e']]
ID 71-7: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 2b 2a 4e ,  vol=515.6 Å³ 0.900, -5.710, 0.061, 0.099 81.359,  0.300, 17.050, -35.5, 7.0s [best-energy-ok]
ID 72-17: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 2b 2a 4e ,  vol=515.6 Å³ 0.804, -5.153, 0.040, 0.088 87.950,  0.182, 19.925, -38.9, 10.0s
ID 73-18: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 2b 2a 4e ,  vol=515.6 Å³ 0.897, -5.660, 0.003, 0.084 73.269,  0.432, 13.828, -31.4, 5.7s [best-energy-ok]
ID 74-19: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 2b 2a 4e ,  vol=515.6 Å³ 0.782, -5.352, 0.028, 0.087 84.690,  0.242, 18.475, -37.2, 22.1s
ID 75-20: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 2b 2a 4e ,  vol=515.6 Å³ 0.774, -5.459, 0.027, 0.087 86.326,  0.212, 19.196, -38.1, 46.0s
ID 76-28: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 2b 2a 4e ,  vol=515.6 Å³ 0.903, -5.305, 0.024, 0.057 85.697,  0.223, 18.917, -37.7, 11.7s
ID 77-32: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 2b 2a 4e ,  vol=515.6 Å³ 0.872, -5.504, 0.028, 0.083 75.828,  0.392, 14.811, -32.7, 10.2s
  Refinement failed; continuing search without refined metrics.
ID 78-34: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 2b 2a 4e ,  vol=515.6 Å³ 0.857, -5.432, 0.024, 0.139 [refine-failed]
ID 79-45: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 2b 2a 4e ,  vol=515.6 Å³ 0.783, -5.446, 0.034, 0.230 92.718,  0.091, 22.143, -41.4, 13.7s
ID 80-53: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 2b 2a 4e ,  vol=515.6 Å³ 0.890, -5.454, 0.035, 0.383 81.957,  0.290, 17.302, -35.8, 5.6s
  Refinement failed; continuing search without refined metrics.
ID 81-61: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 2b 2a 4e ,  vol=515.6 Å³ 0.789, -5.417, 0.030, 0.090 [refine-failed]
ID 82-64: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 2b 2a 4e ,  vol=515.6 Å³ 0.713, -5.158, 0.051, 0.080
ID 83-79: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 2b 2a 4e ,  vol=515.6 Å³ 0.749, -5.089, 0.076, 0.069
  Refinement failed; continuing search without refined metrics.
ID 84-82: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 2b 2a 4e ,  vol=515.6 Å³ 0.822, -5.711, 0.036, 0.087 [refine-failed]
ID 85-87: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 2b 2a 4e ,  vol=515.6 Å³ 0.708, -5.427, 0.062, 0.098 91.635,  0.112, 21.629, -40.8, 18.1s
  Refinement failed; continuing search without refined metrics.
ID 86-101: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 2b 2a 4e ,  vol=515.6 Å³ 0.882, -5.605, 0.057, 0.090 [refine-failed]
ID 87-119: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 2b 2a 4e ,  vol=515.6 Å³ 0.904, -5.423, 0.019, 0.081 82.327,  0.283, 17.458, -36.0, 15.7s
ID 88-139: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 2b 2a 4e ,  vol=515.6 Å³ 0.694, -5.538, 0.038, 0.086
Metrics: Wr=73.2691, R2=0.4323, Chi2=13.8281, score=-31.4248, accepted=False, E=-5.6599, dE=0.0993

Final refinement results: Wr=73.2691, R2=0.4323, Chi2=13.8281
Best structure saved to 0518/cifs/Match_Ag2O6PV_59.cif
WP #2: spg=59, count=1, dof=18, n_wps=9, wyckoff=[['4f', '4e'], ['8g', '8g', '4f', '4e'], ['4e'], ['2b', '2a']]
  Refinement failed; continuing search without refined metrics.
ID 89-7: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 4e 2b 2a ,  vol=515.6 Å³ 0.808, -5.676, 0.045, 0.076 [refine-failed]
ID 90-11: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 4e 2b 2a ,  vol=515.6 Å³ 0.749, -5.378, 0.038, 0.088 91.758,  0.110, 21.687, -40.9, 26.4s
ID 91-13: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 4e 2b 2a ,  vol=515.6 Å³ 0.750, -5.629, 0.051, 0.085 82.045,  0.288, 17.339, -35.9, 34.6s
ID 92-17: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 4e 2b 2a ,  vol=515.6 Å³ 0.883, -5.644, 0.059, 0.094 81.499,  0.298, 17.109, -35.6, 7.0s
ID 93-19: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 4e 2b 2a ,  vol=515.6 Å³ 0.891, -5.787, 0.047, 0.084 66.252,  0.536, 11.306, -28.0, 58.9s [best-energy-ok]
ID 94-24: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 4e 2b 2a ,  vol=515.6 Å³ 0.917, -5.875, 0.003, 0.089 64.160,  0.565, 10.603, -26.9, 45.3s [best-energy-ok]
ID 95-34: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 4e 2b 2a ,  vol=515.6 Å³ 0.682, -5.748, 0.047, 0.087
ID 96-45: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 4e 2b 2a ,  vol=515.6 Å³ 0.886, -5.653, 0.042, 0.087 73.537,  0.428, 13.929, -31.6, 50.4s
ID 97-56: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 4e 2b 2a ,  vol=515.6 Å³ 0.944, -5.679, 0.029, 0.346 69.179,  0.494, 12.327, -29.4, 4.5s
ID 98-64: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 4e 2b 2a ,  vol=515.6 Å³ 0.810, -5.711, 0.056, 0.192 88.237,  0.177, 20.055, -39.0, 11.5s
  Refinement failed; continuing search without refined metrics.
ID 99-66: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 4e 2b 2a ,  vol=515.6 Å³ 0.876, -5.524, 0.052, 0.078 [refine-failed]
ID 100-71: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 4e 2b 2a ,  vol=515.6 Å³ 0.861, -5.347, 0.054, 0.099 81.698,  0.294, 17.193, -35.7, 55.2s
ID 101-79: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 4e 2b 2a ,  vol=515.6 Å³ 0.710, -5.355, 0.087, 0.098
  Refinement failed; continuing search without refined metrics.
ID 102-82: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 4e 2b 2a ,  vol=515.6 Å³ 0.860, -5.704, 0.027, 0.092 [refine-failed]
ID 103-90: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 4e 2b 2a ,  vol=515.6 Å³ 0.676, -5.344, 0.068, 0.112
ID 104-112: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 4e 2b 2a ,  vol=515.6 Å³ 0.844, -5.215, 0.056, 0.061 88.776,  0.167, 20.301, -39.3, 16.2s
ID 105-138: * 40  21   59 Pmmn           5.07 4f 4e 8g 8g 4f 4e 4e 2b 2a ,  vol=515.6 Å³ 0.853, -5.528, 0.030, 0.098 87.006,  0.199, 19.499, -38.4, 9.2s
Metrics: Wr=64.1600, R2=0.5647, Chi2=10.6035, score=-26.9377, accepted=False, E=-5.8753, dE=0.0000

Final refinement results: Wr=64.1600, R2=0.5647, Chi2=10.6035
Best structure saved to 0518/cifs/Match_Ag2O6PV_59.cif

[Pair 10/19] vol=515.6 Å³, spg=35, dims=   6.351    12.614     6.436: 2 WP choices.
WP #1: spg=35, count=1, dof=18, n_wps=11, wyckoff=[['4d', '4c'], ['4e', '4e', '4e', '4e', '4d', '4c'], ['2b', '2a'], ['4e']]
ID 106-3: * 40  21   35 Cmm2           5.07 4d 4c 4e 4e 4e 4e 4d 4c 2b 2a 4e ,  vol=515.6 Å³ 0.804, -5.776, 0.021, 0.056 84.392,  0.247, 18.345, -37.1, 3.0s [best-energy-ok]
ID 107-17: * 40  21   35 Cmm2           5.07 4d 4c 4e 4e 4e 4e 4d 4c 2b 2a 4e ,  vol=515.6 Å³ 0.634, -6.058, 0.004, 0.085
ID 108-24: * 40  21   35 Cmm2           5.07 4d 4c 4e 4e 4e 4e 4d 4c 2b 2a 4e ,  vol=515.6 Å³ 0.888, -6.089, 0.005, 0.076  5.193,  0.997,  0.069, -0.6, 9.2s [best-energy-ok]
ID 109-38: * 40  21   35 Cmm2           5.07 4d 4c 4e 4e 4e 4e 4d 4c 2b 2a 4e ,  vol=515.6 Å³ 0.893, -5.477, 0.075, 0.094 54.696,  0.684,  7.706, -22.4, 17.0s
ID 110-57: * 40  21   35 Cmm2           5.07 4d 4c 4e 4e 4e 4e 4d 4c 2b 2a 4e ,  vol=515.6 Å³ 0.980, -6.065, 0.007, 0.080  4.881,  0.997,  0.061, -0.5, 7.7s [best-energy-ok]
ID 111-62: * 40  21   35 Cmm2           5.07 4d 4c 4e 4e 4e 4e 4d 4c 2b 2a 4e ,  vol=515.6 Å³ 0.771, -5.490, 0.045, 0.080
ID 112-108: * 40  21   35 Cmm2           5.07 4d 4c 4e 4e 4e 4e 4d 4c 2b 2a 4e ,  vol=515.6 Å³ 0.906, -5.881, 0.009, 0.093 59.200,  0.629,  9.027, -24.5, 16.8s
ID 113-126: * 40  21   35 Cmm2           5.07 4d 4c 4e 4e 4e 4e 4d 4c 2b 2a 4e ,  vol=515.6 Å³ 0.930, -5.965, 0.018, 0.067  7.894,  0.993,  0.161, -1.7, 8.8s
ID 114-129: * 40  21   35 Cmm2           5.07 4d 4c 4e 4e 4e 4e 4d 4c 2b 2a 4e ,  vol=515.6 Å³ 0.955, -6.130, 0.006, 0.097  4.823,  0.998,  0.060, -0.4, 24.3s [best-energy-ok]
ID 115-134: * 40  21   35 Cmm2           5.07 4d 4c 4e 4e 4e 4e 4d 4c 2b 2a 4e ,  vol=515.6 Å³ 0.974, -5.934, 0.035, 0.080  6.063,  0.996,  0.095, -1.0, 20.2s
ID 116-137: * 40  21   35 Cmm2           5.07 4d 4c 4e 4e 4e 4e 4d 4c 2b 2a 4e ,  vol=515.6 Å³ 0.647, -6.056, 0.006, 0.076
Metrics: Wr=4.8227, R2=0.9975, Chi2=0.0599, score=-0.4448, accepted=True, E=-6.1299, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=4.8227, R2=0.9975, Chi2=0.0599
Best structure saved to 0518/cifs/Match_Ag2O6PV_35.cif
Accepted solution: spg=35, Wr=4.8227, R2=0.9975, Chi2=0.0599, score=-0.4448, E=-6.1299, dE=0.0000, 
Good fit found early: spg=35, R2=0.9975, Chi2=0.0599, dE_global=0.0000. Stopping search after pair 10/19 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 7m 12.4s
  2) Structure inference: 3h 17m 23.3s
  Total: 3h 24m 35.6s
Best solution: spg=35, Wr=4.8227, R2=0.9975, Chi2=0.0599, score=-0.4448, E=-6.1299, dE=0.0000, 
Return best result in spg=35.
Best inferred-SG score observed: -0.4448