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Pd2SiY_62

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaPd2SiY
Crystal Systemorthorhombic
Input SG62
Solved SG19
R20.9991
Chi20.0434
Rwp/Wr2.9196
Statusaccepted
Valid Structures82
Candidates144
Total Time52m 10.7s
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Search Details

Phase 1 SGs50
Phase 2 Pairs85
Refined Structures66
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

WP #2: spg=47, count=1, dof=6, n_wps=9, wyckoff=[['2t', '2s', '2o', '1e', '1c'], ['4u'], ['2p', '1g', '1a']]
ID  6-20: * 16   9   47 Pmmm           7.66 2t 2s 2o 1e 1c 4u 2p 1g 1a ,  vol=286.1 Å³ nan, -1.548, 0.000, 0.000

[Pair 4/85] vol=286.1 Å³, spg=47, dims=   7.013     5.536     7.369: 2 WP choices.
WP #1: spg=47, count=1, dof=6, n_wps=9, wyckoff=[['2t', '2s', '2o', '1e', '1c'], ['2p', '1g', '1a'], ['4u']]
ID  7-5: * 16   9   47 Pmmm           7.66 2t 2s 2o 1e 1c 2p 1g 1a 4u ,  vol=286.1 Å³ 0.405, -4.222, 0.273, 0.096
ID  8-20: * 16   9   47 Pmmm           7.66 2t 2s 2o 1e 1c 2p 1g 1a 4u ,  vol=286.1 Å³ 0.405, -4.222, 0.273, 0.065
ID  9-22: * 16   9   47 Pmmm           7.66 2t 2s 2o 1e 1c 2p 1g 1a 4u ,  vol=286.1 Å³ 0.405, -4.222, 0.273, 0.089
ID 10-29: * 16   9   47 Pmmm           7.66 2t 2s 2o 1e 1c 2p 1g 1a 4u ,  vol=286.1 Å³ 0.405, -4.222, 0.273, 0.096
ID 11-33: * 16   9   47 Pmmm           7.66 2t 2s 2o 1e 1c 2p 1g 1a 4u ,  vol=286.1 Å³ 0.404, -4.222, 0.273, 0.091
WP #2: spg=47, count=1, dof=6, n_wps=9, wyckoff=[['2t', '2s', '2o', '1e', '1c'], ['4u'], ['2p', '1g', '1a']]
ID 12-8: * 16   9   47 Pmmm           7.66 2t 2s 2o 1e 1c 4u 2p 1g 1a ,  vol=286.1 Å³ 0.367, -4.334, 0.290, 0.040
ID 13-13: * 16   9   47 Pmmm           7.66 2t 2s 2o 1e 1c 4u 2p 1g 1a ,  vol=286.1 Å³ 0.368, -4.333, 0.290, 0.073
ID 14-22: * 16   9   47 Pmmm           7.66 2t 2s 2o 1e 1c 4u 2p 1g 1a ,  vol=286.1 Å³ 0.368, -4.334, 0.289, 0.063
ID 15-29: * 16   9   47 Pmmm           7.66 2t 2s 2o 1e 1c 4u 2p 1g 1a ,  vol=286.1 Å³ 0.368, -4.334, 0.289, 0.039
ID 16-30: * 16   9   47 Pmmm           7.66 2t 2s 2o 1e 1c 4u 2p 1g 1a ,  vol=286.1 Å³ 0.368, -4.334, 0.289, 0.049

[Pair 5/85] vol=286.1 Å³, spg=19, dims=   7.369     7.013     5.536: 1 WP choices.
WP #1: spg=19, count=28, dof=12, n_wps=4, wyckoff=[['4a', '4a'], ['4a'], ['4a']]
ID 17-1: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.812, -6.311, 0.027, 0.071 83.564,  0.253, 35.593, -40.2, 8.7s [best-energy-ok]
ID 18-2: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.827, -6.285, 0.045, 0.073 78.709,  0.337, 31.577, -37.3, 10.5s [best-energy-ok]
ID 19-3: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.863, -6.529, 0.004, 0.060 74.897,  0.400, 28.592, -35.1, 1.9s [best-energy-ok]
ID 20-4: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.888, -6.394, 0.041, 0.057 70.768,  0.464, 25.527, -32.7, 8.9s
ID 21-5: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.879, -6.393, 0.042, 0.092 72.677,  0.435, 26.922, -33.8, 11.5s
ID 22-6: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.825, -6.278, 0.043, 0.075 71.425,  0.454, 26.003, -33.1, 36.8s
ID 23-7: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.849, -6.278, 0.043, 0.094 67.372,  0.514, 23.136, -30.8, 22.7s
ID 24-9: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.874, -6.332, 0.041, 0.056 81.182,  0.295, 33.592, -38.7, 13.2s
ID 25-10: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.991, -6.548, 0.001, 0.085  2.920,  0.999,  0.043, 0.3, 4.2s [best-energy-ok]
ID 26-11: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.817, -6.325, 0.043, 0.079 82.671,  0.269, 34.836, -39.6, 5.4s
ID 27-12: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.807, -6.305, 0.048, 0.066 76.961,  0.366, 30.190, -36.3, 3.9s
ID 28-13: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.861, -6.529, 0.003, 0.067 74.831,  0.401, 28.542, -35.0, 2.3s
ID 29-14: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.814, -6.343, 0.010, 0.085 83.258,  0.259, 35.333, -40.0, 3.6s
ID 30-15: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.793, -6.332, 0.018, 0.088 85.074,  0.226, 36.891, -41.1, 2.4s
ID 31-16: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.827, -6.362, 0.051, 0.076 72.535,  0.437, 26.818, -33.7, 41.2s
ID 32-17: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.787, -6.339, 0.015, 0.090 84.664,  0.233, 36.536, -40.8, 8.7s
ID 33-18: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.808, -6.365, 0.044, 0.076 76.053,  0.381, 29.482, -35.7, 23.0s
ID 34-19: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.796, -6.304, 0.048, 0.080 79.543,  0.323, 32.249, -37.8, 3.3s
ID 35-20: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.815, -6.363, 0.050, 0.067 73.925,  0.415, 27.855, -34.5, 35.7s
ID 36-21: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.991, -6.548, 0.002, 0.072  2.920,  0.999,  0.043, 0.3, 4.3s
ID 37-22: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.865, -6.528, 0.004, 0.075 74.865,  0.400, 28.568, -35.1, 2.3s
ID 38-23: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.991, -6.548, 0.002, 0.094  2.920,  0.999,  0.043, 0.3, 4.3s [best-energy-ok]
ID 39-25: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.815, -6.303, 0.049, 0.073 75.338,  0.393, 28.930, -35.3, 2.5s
ID 40-26: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.886, -6.354, 0.037, 0.076 65.409,  0.542, 21.807, -29.7, 26.0s
ID 41-27: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.865, -6.529, 0.004, 0.093 74.830,  0.401, 28.541, -35.0, 3.4s
ID 42-28: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.815, -6.334, 0.024, 0.082 84.118,  0.243, 36.066, -40.5, 5.6s
ID 43-29: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.904, -6.393, 0.034, 0.062 64.842,  0.550, 21.431, -29.4, 17.9s
ID 44-31: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.908, -6.391, 0.030, 0.064 63.118,  0.574, 20.306, -28.4, 20.5s
ID 45-32: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.864, -6.529, 0.004, 0.072 74.757,  0.402, 28.486, -35.0, 2.3s
ID 46-34: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.991, -6.548, 0.001, 0.093  2.922,  0.999,  0.044, 0.3, 4.8s
ID 47-35: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.887, -6.355, 0.037, 0.051 65.726,  0.538, 22.019, -29.9, 26.6s
ID 48-37: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.746, -6.317, 0.028, 0.085 88.983,  0.153, 40.359, -43.4, 3.6s
ID 49-38: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.857, -6.310, 0.028, 0.058 71.322,  0.456, 25.928, -33.0, 12.6s
ID 50-39: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.816, -6.280, 0.026, 0.060 75.533,  0.390, 29.080, -35.4, 24.5s
ID 51-40: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.888, -6.394, 0.040, 0.062 70.852,  0.463, 25.587, -32.8, 9.8s
ID 52-41: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.729, -6.115, 0.049, 0.043 89.321,  0.147, 40.666, -43.6, 9.6s
ID 53-42: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.820, -6.346, 0.013, 0.084 82.085,  0.279, 34.344, -39.3, 4.5s
ID 54-43: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.861, -6.529, 0.005, 0.084 75.008,  0.398, 28.677, -35.1, 2.6s
ID 55-44: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.814, -6.365, 0.047, 0.071 74.728,  0.403, 28.463, -35.0, 39.0s
ID 56-45: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.747, -6.138, 0.100, 0.087 86.648,  0.197, 38.268, -42.0, 19.6s
ID 57-46: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.822, -6.414, 0.026, 0.077 76.697,  0.371, 29.983, -36.1, 38.2s
ID 58-48: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.806, -6.364, 0.050, 0.086 75.609,  0.388, 29.139, -35.5, 28.6s
ID 59-49: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.991, -6.548, 0.001, 0.095  2.925,  0.999,  0.044, 0.3, 4.7s
ID 60-50: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.907, -6.392, 0.033, 0.059 64.244,  0.559, 21.037, -29.1, 25.7s
ID 61-51: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.879, -6.332, 0.042, 0.087 81.277,  0.293, 33.671, -38.8, 22.1s
ID 62-52: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.834, -6.417, 0.025, 0.096 72.975,  0.430, 27.144, -34.0, 6.9s
ID 63-53: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.804, -6.341, 0.013, 0.086 83.149,  0.260, 35.240, -39.9, 6.3s
ID 64-54: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.820, -6.365, 0.045, 0.089 74.386,  0.408, 28.204, -34.8, 37.0s
ID 65-55: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.816, -6.326, 0.045, 0.073 83.200,  0.260, 35.284, -39.9, 8.3s
ID 66-56: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.798, -6.339, 0.018, 0.065 83.734,  0.250, 35.738, -40.3, 11.9s
ID 67-57: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.990, -6.549, 0.002, 0.064  2.925,  0.999,  0.044, 0.3, 5.0s
ID 68-58: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.903, -6.365, 0.009, 0.108 60.602,  0.607, 18.720, -27.1, 3.6s
ID 69-59: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.866, -6.313, 0.027, 0.091 65.454,  0.542, 21.837, -29.7, 6.4s
ID 70-60: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.781, -6.339, 0.014, 0.074 86.130,  0.206, 37.813, -41.7, 5.1s
ID 71-61: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.991, -6.547, 0.001, 0.073  2.920,  0.999,  0.043, 0.3, 6.5s [best-energy-ok]
ID 72-62: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.991, -6.548, 0.002, 0.060  2.922,  0.999,  0.044, 0.3, 5.9s
ID 73-64: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.844, -6.336, 0.047, 0.077 74.128,  0.412, 28.008, -34.6, 44.9s
ID 74-65: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.818, -6.365, 0.046, 0.078 74.146,  0.412, 28.022, -34.6, 31.8s
ID 75-66: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.745, -6.336, 0.010, 0.086 87.048,  0.189, 38.622, -42.3, 4.8s
ID 76-67: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.765, -6.338, 0.012, 0.063 86.309,  0.203, 37.969, -41.8, 2.9s
ID 77-69: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.840, -6.363, 0.025, 0.071 83.427,  0.256, 35.476, -40.1, 13.0s
ID 78-70: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.891, -6.354, 0.039, 0.076 64.310,  0.558, 21.080, -29.1, 31.8s
ID 79-71: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.856, -6.249, 0.036, 0.076 73.513,  0.422, 27.545, -34.3, 3.2s
ID 80-72: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.807, -6.341, 0.015, 0.082 83.438,  0.255, 35.485, -40.1, 3.5s
ID 81-75: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.810, -6.309, 0.017, 0.081 79.447,  0.325, 32.172, -37.7, 12.6s
ID 82-76: * 16  15   19 P212121        7.66 4a 4a 4a 4a ,  vol=286.1 Å³ 0.889, -6.394, 0.040, 0.050 71.257,  0.457, 25.880, -33.0, 7.8s
Metrics: Wr=2.9196, R2=0.9991, Chi2=0.0434, score=0.3221, accepted=True, E=-6.5471, dE=0.0015
Early stop: excellent solution found.

Final refinement results: Wr=2.9196, R2=0.9991, Chi2=0.0434
Best structure saved to 0510/cifs/Match_Pd2SiY_19.cif
Accepted solution: spg=19, Wr=2.9196, R2=0.9991, Chi2=0.0434, score=0.3221, E=-6.5471, dE=0.0015, 
Good fit found early: spg=19, R2=0.9991, Chi2=0.0434, dE_global=0.0015. Stopping search after pair 5/85 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 10m 09.4s
  2) Structure inference: 42m 01.4s
  Total: 52m 10.7s
Best solution: spg=19, Wr=2.9196, R2=0.9991, Chi2=0.0434, score=0.3221, E=-6.5471, dE=0.0015, 
Return best result in spg=19.
Best inferred-SG score observed: 0.3221