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Nd5Si3_193

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaNd5Si3
Crystal Systemhexagonal
Input SG193
Solved SG193
R20.9991
Chi20.0245
Rwp/Wr3.0034
Statusaccepted
Valid Structures56
Candidates106
Total Time49m 51.8s
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Search Details

Phase 1 SGs114
Phase 2 Pairs38
Refined Structures30
Refine Failures0
Reached maximum structure limit and Stop further generation.
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[Pair 2/38] vol=223.3 Å³, spg=47, dims=   7.616     6.668     4.397: 1 WP choices.
WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2s', '1h', '1c', '1a'], ['2r', '1f']]
ID  3-3: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.335, -1.887, 0.138, 0.081
ID  4-4: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.335, -1.887, 0.138, 0.081

[Pair 3/38] vol=223.3 Å³, spg=47, dims=   4.397     7.616     6.668: 1 WP choices.
WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2s', '1h', '1c', '1a'], ['2r', '1f']]
ID  5-3: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.403, -3.784, 0.024, 0.085
ID  6-4: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.404, -3.784, 0.024, 0.084
ID  7-5: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.404, -3.784, 0.024, 0.089
ID  8-8: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.403, -3.784, 0.024, 0.085
ID  9-11: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.404, -3.784, 0.024, 0.084

[Pair 4/38] vol=223.3 Å³, spg=47, dims=   7.616     4.397     6.668: 1 WP choices.
WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2s', '1h', '1c', '1a'], ['2r', '1f']]
ID 10-3: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.431, -4.389, 0.070, 0.089
ID 11-4: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.431, -4.389, 0.070, 0.103
ID 12-5: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.432, -4.389, 0.070, 0.058
ID 13-8: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.431, -4.389, 0.070, 0.089
ID 14-11: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.431, -4.389, 0.070, 0.103

[Pair 5/38] vol=223.3 Å³, spg=47, dims=   6.668     4.397     7.616: 1 WP choices.
WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2s', '1h', '1c', '1a'], ['2r', '1f']]
ID 15-1: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.784, -5.002, 0.020, 0.087 76.332,  0.395, 15.793, -33.1, 31.4s [best-energy-ok]
ID 16-3: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.784, -5.002, 0.019, 0.099 76.092,  0.399, 15.694, -33.0, 22.3s [best-energy-ok]
ID 17-4: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.784, -5.002, 0.019, 0.072 76.096,  0.399, 15.696, -33.0, 24.6s
ID 18-5: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.784, -5.002, 0.020, 0.087 76.332,  0.395, 15.793, -33.1, 24.5s
ID 19-6: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.784, -5.002, 0.020, 0.064 76.329,  0.395, 15.792, -33.1, 23.2s
ID 20-8: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.784, -5.002, 0.019, 0.099 76.092,  0.399, 15.694, -33.0, 20.8s
ID 21-9: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.784, -5.002, 0.019, 0.091 76.096,  0.399, 15.696, -33.0, 22.3s
ID 22-11: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.784, -5.002, 0.020, 0.078 76.330,  0.395, 15.793, -33.1, 24.6s
ID 23-12: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.784, -5.002, 0.019, 0.099 76.092,  0.399, 15.694, -33.0, 21.3s
ID 24-13: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.784, -5.002, 0.019, 0.030 76.095,  0.399, 15.696, -33.0, 25.1s
ID 25-14: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.784, -5.002, 0.019, 0.028 76.091,  0.399, 15.694, -33.0, 24.3s [best-energy-ok]
Metrics: Wr=76.0913, R2=0.3992, Chi2=15.6941, score=-32.9766, accepted=False, E=-5.0017, dE=0.0000

Final refinement results: Wr=76.0913, R2=0.3992, Chi2=15.6941
Best structure saved to 0510/cifs/Match_Nd5Si3_47.cif

[Pair 6/38] vol=223.3 Å³, spg=47, dims=   4.397     6.668     7.616: 1 WP choices.
WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2s', '1h', '1c', '1a'], ['2r', '1f']]
ID 26-1: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.771, -4.465, 0.013, 0.106
ID 27-3: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.770, -4.465, 0.013, 0.087
ID 28-4: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.770, -4.465, 0.012, 0.090
ID 29-5: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.771, -4.465, 0.013, 0.106
ID 30-6: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.771, -4.464, 0.013, 0.100
ID 31-8: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.770, -4.465, 0.013, 0.087
ID 32-9: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.770, -4.465, 0.013, 0.090
ID 33-11: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.771, -4.465, 0.013, 0.089
ID 34-12: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.770, -4.465, 0.013, 0.087
ID 35-13: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.770, -4.465, 0.013, 0.066
ID 36-14: *  8   5   47 Pmmm           5.99 2s 1h 1c 1a 2r 1f ,  vol=223.3 Å³ 0.769, -4.465, 0.012, 0.094

[Pair 7/38] vol=446.6 Å³, spg=194, dims=   8.794     6.667: 1 WP choices.
WP #1: spg=194, count=1, dof=3, n_wps=4, wyckoff=[['6h', '4f'], ['4f', '2a']]
ID 37-21: * 16   5  194 P63/mmc        5.99 6h 4f 4f 2a ,  vol=446.6 Å³ nan, -0.890, 0.000, 0.000

[Pair 8/38] vol=446.6 Å³, spg=190, dims=   8.794     6.667: 1 WP choices.
WP #1: spg=190, count=3, dof=3, n_wps=4, wyckoff=[['6h', '2d', '2b'], ['6g']]
ID 38-1: * 16   5  190 P-62c          5.99 6h 2d 2b 6g ,  vol=446.6 Å³ 0.861, -5.376, 0.022, 0.299 60.174,  0.624,  9.815, -25.1, 9.8s [best-energy-ok]
ID 39-2: * 16   5  190 P-62c          5.99 6h 2d 2b 6g ,  vol=446.6 Å³ 0.837, -5.386, 0.019, 0.089 60.931,  0.615, 10.063, -25.5, 27.8s
ID 40-4: * 16   5  190 P-62c          5.99 6h 2d 2b 6g ,  vol=446.6 Å³ 0.840, -5.386, 0.019, 0.043 61.403,  0.609, 10.220, -25.7, 14.2s
ID 41-6: * 16   5  190 P-62c          5.99 6h 2d 2b 6g ,  vol=446.6 Å³ 0.842, -5.386, 0.019, 0.079 61.137,  0.612, 10.131, -25.6, 29.0s
ID 42-8: * 16   5  190 P-62c          5.99 6h 2d 2b 6g ,  vol=446.6 Å³ 0.843, -5.386, 0.020, 0.096 61.299,  0.610, 10.185, -25.6, 17.0s
ID 43-9: * 16   5  190 P-62c          5.99 6h 2d 2b 6g ,  vol=446.6 Å³ 0.821, -5.374, 0.020, 0.450 60.418,  0.621,  9.895, -25.2, 23.0s
ID 44-12: * 16   5  190 P-62c          5.99 6h 2d 2b 6g ,  vol=446.6 Å³ 0.837, -5.386, 0.019, 0.084 61.147,  0.612, 10.135, -25.6, 26.7s
ID 45-15: * 16   5  190 P-62c          5.99 6h 2d 2b 6g ,  vol=446.6 Å³ 0.832, -5.381, 0.015, 0.271 61.844,  0.603, 10.367, -25.9, 26.2s
ID 46-17: * 16   5  190 P-62c          5.99 6h 2d 2b 6g ,  vol=446.6 Å³ 0.793, -5.345, 0.009, 0.421 62.127,  0.599, 10.462, -26.0, 47.6s
ID 47-18: * 16   5  190 P-62c          5.99 6h 2d 2b 6g ,  vol=446.6 Å³ 0.837, -5.386, 0.019, 0.078 61.329,  0.610, 10.195, -25.7, 23.4s
ID 48-19: * 16   5  190 P-62c          5.99 6h 2d 2b 6g ,  vol=446.6 Å³ 0.840, -5.386, 0.019, 0.043 61.403,  0.609, 10.220, -25.7, 13.5s
ID 49-20: * 16   5  190 P-62c          5.99 6h 2d 2b 6g ,  vol=446.6 Å³ 0.838, -5.386, 0.018, 0.096 61.636,  0.606, 10.298, -25.8, 17.5s
ID 50-24: * 16   5  190 P-62c          5.99 6h 2d 2b 6g ,  vol=446.6 Å³ 0.842, -5.386, 0.019, 0.068 61.056,  0.613, 10.105, -25.5, 26.3s
Metrics: Wr=60.1742, R2=0.6242, Chi2=9.8149, score=-25.0963, accepted=False, E=-5.3761, dE=0.0104

Final refinement results: Wr=60.1742, R2=0.6242, Chi2=9.8149
Best structure saved to 0510/cifs/Match_Nd5Si3_190.cif

[Pair 9/38] vol=446.6 Å³, spg=193, dims=   8.794     6.667: 2 WP choices.
WP #1: spg=193, count=1, dof=2, n_wps=3, wyckoff=[['6g', '4d'], ['6g']]
ID 51-3: * 16   4  193 P63/mcm        5.99 6g 4d 6g ,  vol=446.6 Å³ 0.987, -5.574, 0.001, 0.002  3.005,  0.999,  0.024, 0.3, 3.7s [best-energy-ok]
ID 52-6: * 16   4  193 P63/mcm        5.99 6g 4d 6g ,  vol=446.6 Å³ 0.991, -5.572, 0.002, 0.136  3.005,  0.999,  0.024, 0.3, 3.6s [best-energy-ok]
ID 53-8: * 16   4  193 P63/mcm        5.99 6g 4d 6g ,  vol=446.6 Å³ 0.988, -5.573, 0.001, 0.056  3.006,  0.999,  0.024, 0.3, 3.4s
ID 54-12: * 16   4  193 P63/mcm        5.99 6g 4d 6g ,  vol=446.6 Å³ 0.987, -5.573, 0.001, 0.149  3.004,  0.999,  0.024, 0.3, 3.8s [best-energy-ok]
ID 55-13: * 16   4  193 P63/mcm        5.99 6g 4d 6g ,  vol=446.6 Å³ 0.984, -5.573, 0.000, 0.080  3.006,  0.999,  0.024, 0.3, 4.3s
ID 56-15: * 16   4  193 P63/mcm        5.99 6g 4d 6g ,  vol=446.6 Å³ 0.993, -5.559, 0.005, 0.397  3.003,  0.999,  0.024, 0.3, 4.1s [best-energy-ok]
Metrics: Wr=3.0034, R2=0.9991, Chi2=0.0245, score=0.2924, accepted=True, E=-5.5590, dE=0.0145
Early stop: excellent solution found.

Final refinement results: Wr=3.0034, R2=0.9991, Chi2=0.0245
Best structure saved to 0510/cifs/Match_Nd5Si3_193.cif
Accepted solution: spg=193, Wr=3.0034, R2=0.9991, Chi2=0.0245, score=0.2924, E=-5.5590, dE=0.0145, 
Good fit found early: spg=193, R2=0.9991, Chi2=0.0245, dE_global=0.0145. Stopping search after pair 9/38 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 10m 49.3s
  2) Structure inference: 39m 02.5s
  Total: 49m 51.8s
Best solution: spg=193, Wr=3.0034, R2=0.9991, Chi2=0.0245, score=0.2924, E=-5.5590, dE=0.0145, 
Return best result in spg=193.
Best inferred-SG score observed: 0.2924