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CuSi2Zr_129

Solved Structure

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Energy-R2 Fit

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FormulaCuSi2Zr
Crystal Systemtetragonal
Input SG129
Solved SG31
R20.9981
Chi20.02
Rwp/Wr4.3047
Statusaccepted
Valid Structures81
Candidates855
Total Time26m 19.6s
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Search Details

Phase 1 SGs160
Phase 2 Pairs356
Refined Structures17
Refine Failures3
Reached maximum structure limit and Stop further generation.
Log Preview

ID 14-8: *  8   7   17 P2221          5.59 2a 2d 2b 2c ,  vol=125.4 Å³ 0.462, -6.024, 0.052, 0.096
ID 15-10: *  8   7   17 P2221          5.59 2a 2d 2b 2c ,  vol=125.4 Å³ 0.674, -5.238, 0.242, 0.072
ID 16-11: *  8   7   17 P2221          5.59 2a 2d 2b 2c ,  vol=125.4 Å³ 0.704, -5.245, 0.236, 0.095
ID 17-12: *  8   7   17 P2221          5.59 2a 2d 2b 2c ,  vol=125.4 Å³ 0.618, -6.014, 0.051, 0.096
ID 18-13: *  8   7   17 P2221          5.59 2a 2d 2b 2c ,  vol=125.4 Å³ 0.461, -6.024, 0.051, 0.055
ID 19-14: *  8   7   17 P2221          5.59 2a 2d 2b 2c ,  vol=125.4 Å³ 0.474, -4.741, 0.296, 0.025
ID 20-15: *  8   7   17 P2221          5.59 2a 2d 2b 2c ,  vol=125.4 Å³ 0.617, -6.015, 0.055, 0.084
ID 21-17: *  8   7   17 P2221          5.59 2a 2d 2b 2c ,  vol=125.4 Å³ 0.617, -6.015, 0.055, 0.062
ID 22-18: *  8   7   17 P2221          5.59 2a 2d 2b 2c ,  vol=125.4 Å³ 0.463, -6.024, 0.053, 0.073
ID 23-19: *  8   7   17 P2221          5.59 2a 2d 2b 2c ,  vol=125.4 Å³ 0.461, -6.024, 0.050, 0.067
ID 24-20: *  8   7   17 P2221          5.59 2a 2d 2b 2c ,  vol=125.4 Å³ 0.665, -5.243, 0.238, 0.134
ID 25-22: *  8   7   17 P2221          5.59 2a 2d 2b 2c ,  vol=125.4 Å³ 0.665, -5.243, 0.238, 0.134
ID 26-23: *  8   7   17 P2221          5.59 2a 2d 2b 2c ,  vol=125.4 Å³ 0.617, -6.015, 0.055, 0.071
ID 27-24: *  8   7   17 P2221          5.59 2a 2d 2b 2c ,  vol=125.4 Å³ 0.617, -6.015, 0.055, 0.088
Metrics: Wr=79.4165, R2=0.3463, Chi2=6.8233, score=-32.6118, accepted=False, E=-5.2447, dE=0.7789

Final refinement results: Wr=79.4165, R2=0.3463, Chi2=6.8233
Best structure saved to 0510/cifs/Match_CuSi2Zr_17.cif

[Pair 4/356] vol=125.4 Å³, spg=18, dims=   3.703     3.703     9.144: 1 WP choices.
WP #1: spg=18, count=1, dof=5, n_wps=3, wyckoff=[['2b'], ['4c'], ['2a']]
ID 28-3: *  8   8   18 P21212         5.59 2b 4c 2a ,  vol=125.4 Å³ 0.895, -5.298, 0.120, 0.097 54.372,  0.694,  3.198, -21.3, 1.7s
ID 29-4: *  8   8   18 P21212         5.59 2b 4c 2a ,  vol=125.4 Å³ 0.719, -4.609, 0.281, 0.080
ID 30-5: *  8   8   18 P21212         5.59 2b 4c 2a ,  vol=125.4 Å³ 0.325, -5.735, 0.047, 0.078
ID 31-6: *  8   8   18 P21212         5.59 2b 4c 2a ,  vol=125.4 Å³ 0.443, -4.943, 0.250, 0.069
ID 32-8: *  8   8   18 P21212         5.59 2b 4c 2a ,  vol=125.4 Å³ 0.326, -5.735, 0.050, 0.152
ID 33-11: *  8   8   18 P21212         5.59 2b 4c 2a ,  vol=125.4 Å³ 0.446, -4.943, 0.252, 0.079
ID 34-14: *  8   8   18 P21212         5.59 2b 4c 2a ,  vol=125.4 Å³ 0.720, -4.608, 0.282, 0.098
ID 35-15: *  8   8   18 P21212         5.59 2b 4c 2a ,  vol=125.4 Å³ 0.769, -5.515, 0.114, 0.098
ID 36-17: *  8   8   18 P21212         5.59 2b 4c 2a ,  vol=125.4 Å³ 0.766, -5.515, 0.115, 0.092
ID 37-18: *  8   8   18 P21212         5.59 2b 4c 2a ,  vol=125.4 Å³ 0.761, -5.516, 0.113, 0.080
ID 38-20: *  8   8   18 P21212         5.59 2b 4c 2a ,  vol=125.4 Å³ 0.326, -5.735, 0.050, 0.090
ID 39-22: *  8   8   18 P21212         5.59 2b 4c 2a ,  vol=125.4 Å³ 0.445, -4.943, 0.251, 0.075
ID 40-23: *  8   8   18 P21212         5.59 2b 4c 2a ,  vol=125.4 Å³ 0.893, -5.299, 0.118, 0.093 55.475,  0.681,  3.329, -21.8, 2.0s
  Refinement failed; continuing search without refined metrics.
ID 41-24: *  8   8   18 P21212         5.59 2b 4c 2a ,  vol=125.4 Å³ 0.910, -4.666, 0.266, 0.053 [refine-failed]
ID 42-26: *  8   8   18 P21212         5.59 2b 4c 2a ,  vol=125.4 Å³ 0.441, -4.942, 0.249, 0.097
ID 43-27: *  8   8   18 P21212         5.59 2b 4c 2a ,  vol=125.4 Å³ 0.893, -5.298, 0.119, 0.068 56.564,  0.668,  3.461, -22.3, 9.6s
ID 44-28: *  8   8   18 P21212         5.59 2b 4c 2a ,  vol=125.4 Å³ 0.722, -4.609, 0.282, 0.077
ID 45-29: *  8   8   18 P21212         5.59 2b 4c 2a ,  vol=125.4 Å³ 0.892, -5.298, 0.118, 0.099 56.542,  0.669,  3.459, -22.3, 1.7s
ID 46-32: *  8   8   18 P21212         5.59 2b 4c 2a ,  vol=125.4 Å³ 0.326, -5.735, 0.049, 0.095
ID 47-33: *  8   8   18 P21212         5.59 2b 4c 2a ,  vol=125.4 Å³ 0.765, -5.516, 0.113, 0.063

[Pair 5/356] vol=250.8 Å³, spg=123, dims=   3.703    18.287: 2 WP choices.
WP #1: spg=123, count=1, dof=3, n_wps=6, wyckoff=[['4m'], ['4o', '4j'], ['2f', '1c', '1a']]
WP #2: spg=123, count=1, dof=3, n_wps=6, wyckoff=[['2f', '1c', '1a'], ['4o', '4j'], ['4m']]

[Pair 6/356] vol=125.4 Å³, spg=31, dims=   3.703     9.144     3.703: 1 WP choices.
WP #1: spg=31, count=16, dof=8, n_wps=4, wyckoff=[['2a'], ['2a', '2a'], ['2a']]
ID 48-3: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.423, -5.818, 0.069, 0.073
  Refinement failed; continuing search without refined metrics.
ID 49-4: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.888, -6.140, 0.009, 0.080 [refine-failed]
ID 50-5: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.711, -6.103, 0.013, 0.087 82.244,  0.299,  7.318, -33.9, 7.7s [best-energy-ok]
ID 51-6: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.980, -6.405, 0.003, 0.079  4.310,  0.998,  0.020, -0.2, 2.8s [best-energy-ok]
ID 52-7: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.489, -6.227, 0.057, 0.087
ID 53-8: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.527, -6.291, 0.009, 0.084
ID 54-11: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.886, -5.831, 0.041, 0.069 57.724,  0.655,  3.605, -22.8, 14.5s
ID 55-12: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.559, -6.171, 0.058, 0.082
ID 56-14: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.888, -5.831, 0.040, 0.046 57.311,  0.660,  3.553, -22.6, 14.2s
ID 57-15: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.559, -6.171, 0.059, 0.088
ID 58-16: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.524, -6.030, 0.027, 0.075
ID 59-18: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.547, -5.418, 0.159, 0.094
ID 60-19: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.939, -5.800, 0.013, 0.069  6.691,  0.995,  0.048, -1.2, 3.2s
ID 61-20: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.527, -6.291, 0.009, 0.084
ID 62-21: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.980, -6.405, 0.004, 0.072  4.308,  0.998,  0.020, -0.2, 2.3s [best-energy-ok]
ID 63-25: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.591, -5.713, 0.095, 0.099
ID 64-26: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.529, -6.290, 0.010, 0.083
ID 65-27: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.556, -5.712, 0.089, 0.099
ID 66-29: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.562, -6.170, 0.058, 0.085
ID 67-31: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.803, -5.920, 0.006, 0.084 57.416,  0.658,  3.566, -22.7, 31.5s
ID 68-32: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.913, -6.339, 0.003, 0.068  4.332,  0.998,  0.020, -0.2, 2.3s
  Refinement failed; continuing search without refined metrics.
ID 69-34: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.917, -6.219, 0.005, 0.074 [refine-failed]
ID 70-35: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.980, -6.400, 0.000, 0.456  4.305,  0.998,  0.020, -0.2, 9.3s [best-energy-ok]
ID 71-36: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.529, -6.291, 0.010, 0.068
ID 72-37: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.528, -6.291, 0.010, 0.053
ID 73-38: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.919, -6.219, 0.005, 0.075 26.512,  0.927,  0.760, -9.4, 38.9s
ID 74-41: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.765, -5.387, 0.146, 0.095
ID 75-42: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.698, -5.686, 0.138, 0.079
ID 76-43: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.922, -5.959, 0.010, 0.061 22.407,  0.948,  0.543, -7.6, 7.0s
ID 77-44: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.366, -5.607, 0.130, 0.092
ID 78-45: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.418, -5.818, 0.070, 0.063
ID 79-46: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.464, -5.550, 0.175, 0.079
ID 80-47: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.421, -5.818, 0.069, 0.054
ID 81-48: *  8  11   31 Pmn21          5.59 2a 2a 2a 2a ,  vol=125.4 Å³ 0.766, -6.212, 0.003, 0.080 66.095,  0.547,  4.726, -26.6, 11.8s
Metrics: Wr=4.3047, R2=0.9981, Chi2=0.0200, score=-0.2288, accepted=True, E=-6.3998, dE=0.0055
Early stop: excellent solution found.

Final refinement results: Wr=4.3047, R2=0.9981, Chi2=0.0200
Best structure saved to 0510/cifs/Match_CuSi2Zr_31.cif
Accepted solution: spg=31, Wr=4.3047, R2=0.9981, Chi2=0.0200, score=-0.2288, E=-6.3998, dE=0.0055, 
Good fit found early: spg=31, R2=0.9981, Chi2=0.0200, dE_global=0.0055. Stopping search after pair 6/356 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 10m 58.4s
  2) Structure inference: 15m 21.2s
  Total: 26m 19.6s
Best solution: spg=31, Wr=4.3047, R2=0.9981, Chi2=0.0200, score=-0.2288, E=-6.3998, dE=0.0055, 
Return best result in spg=31.
Best inferred-SG score observed: -0.2288