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IrV_65

Solved Structure

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Energy-R2 Fit

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FormulaIrV
Crystal Systemorthorhombic
Input SG65
Solved SG65
R20.9993
Chi20.0192
Rwp/Wr2.6363
Statusaccepted
Valid Structures46
Candidates139
Total Time28m 26.7s
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Search Details

Phase 1 SGs128
Phase 2 Pairs58
Refined Structures18
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

54    3     15    430.6       0.0403   278       10       0.493       13.549     7.141     5.368    56.010
55    4     12    430.6       0.0400   422       12       0.659       13.549     7.141     5.368    56.010
56    3     62    447.2       0.0302   416       19       0.739       11.212     2.785    14.322
57    1     36    654.4       0.0347   348       16       0.797        4.079    22.467     7.141
58    2     60    654.4       0.0347   374       16       0.826        4.079    22.467     7.141


[Pair 1/58] vol=223.3 Å³, spg=38, dims=   2.785    11.227     7.141: 1 WP choices.
WP #1: spg=38, count=3, dof=8, n_wps=6, wyckoff=[['4d', '2b', '2a'], ['4e', '2b', '2a']]
ID  1-4: * 16  11   38 Amm2          14.47 4d 2b 2a 4e 2b 2a ,  vol=223.3 Å³ 0.339, -8.820, 0.280, 0.077
ID  2-13: * 16  11   38 Amm2          14.47 4d 2b 2a 4e 2b 2a ,  vol=223.3 Å³ 0.295, -8.602, 0.300, 0.089
ID  3-14: * 16  11   38 Amm2          14.47 4d 2b 2a 4e 2b 2a ,  vol=223.3 Å³ 0.295, -8.602, 0.299, 0.063
ID  4-27: * 16  11   38 Amm2          14.47 4d 2b 2a 4e 2b 2a ,  vol=223.3 Å³ 0.343, -8.760, 0.216, 0.208
ID  5-44: * 16  11   38 Amm2          14.47 4d 2b 2a 4e 2b 2a ,  vol=223.3 Å³ 0.470, -8.783, 0.234, 0.079

[Pair 2/58] vol=223.3 Å³, spg=38, dims=   2.785     7.141    11.227: 1 WP choices.
WP #1: spg=38, count=3, dof=8, n_wps=6, wyckoff=[['4d', '2b', '2a'], ['4e', '2b', '2a']]
ID  6-4: * 16  11   38 Amm2          14.47 4d 2b 2a 4e 2b 2a ,  vol=223.3 Å³ 0.585, -9.064, 0.072, 0.086
ID  7-8: * 16  11   38 Amm2          14.47 4d 2b 2a 4e 2b 2a ,  vol=223.3 Å³ 0.618, -9.071, 0.121, 0.085
ID  8-13: * 16  11   38 Amm2          14.47 4d 2b 2a 4e 2b 2a ,  vol=223.3 Å³ 0.573, -9.144, 0.060, 0.089
ID  9-14: * 16  11   38 Amm2          14.47 4d 2b 2a 4e 2b 2a ,  vol=223.3 Å³ 0.547, -9.069, 0.060, 0.068
ID 10-15: * 16  11   38 Amm2          14.47 4d 2b 2a 4e 2b 2a ,  vol=223.3 Å³ 0.484, -9.151, 0.139, 0.073
ID 11-19: * 16  11   38 Amm2          14.47 4d 2b 2a 4e 2b 2a ,  vol=223.3 Å³ 0.593, -9.032, 0.090, 0.098
ID 12-24: * 16  11   38 Amm2          14.47 4d 2b 2a 4e 2b 2a ,  vol=223.3 Å³ 0.416, -8.458, 0.287, 0.086
ID 13-27: * 16  11   38 Amm2          14.47 4d 2b 2a 4e 2b 2a ,  vol=223.3 Å³ 0.573, -9.144, 0.060, 0.090
ID 14-38: * 16  11   38 Amm2          14.47 4d 2b 2a 4e 2b 2a ,  vol=223.3 Å³ 0.551, -9.069, 0.059, 0.094
ID 15-44: * 16  11   38 Amm2          14.47 4d 2b 2a 4e 2b 2a ,  vol=223.3 Å³ 0.370, -8.687, 0.216, 0.074
ID 16-46: * 16  11   38 Amm2          14.47 4d 2b 2a 4e 2b 2a ,  vol=223.3 Å³ 0.479, -8.922, 0.125, 0.096
ID 17-47: * 16  11   38 Amm2          14.47 4d 2b 2a 4e 2b 2a ,  vol=223.3 Å³ 0.649, -9.163, 0.105, 0.091
ID 18-52: * 16  11   38 Amm2          14.47 4d 2b 2a 4e 2b 2a ,  vol=223.3 Å³ 0.624, -9.071, 0.120, 0.097
ID 19-55: * 16  11   38 Amm2          14.47 4d 2b 2a 4e 2b 2a ,  vol=223.3 Å³ 0.617, -9.071, 0.118, 0.098
ID 20-68: * 16  11   38 Amm2          14.47 4d 2b 2a 4e 2b 2a ,  vol=223.3 Å³ 0.578, -9.059, 0.075, 0.078
ID 21-76: * 16  11   38 Amm2          14.47 4d 2b 2a 4e 2b 2a ,  vol=223.3 Å³ 0.649, -9.163, 0.105, 0.095

[Pair 3/58] vol=223.3 Å³, spg=59, dims=  11.227     7.141     2.785: 3 WP choices.
WP #1: spg=59, count=2, dof=8, n_wps=5, wyckoff=[['4e', '4e'], ['4e', '2b', '2a']]
WP #2: spg=59, count=2, dof=8, n_wps=5, wyckoff=[['4e', '2b', '2a'], ['4e', '4e']]
WP #3: spg=59, count=2, dof=8, n_wps=6, wyckoff=[['4e', '2a', '2a'], ['4e', '2b', '2b']]

[Pair 4/58] vol=223.3 Å³, spg=65, dims=  11.227     7.141     2.785: 6 WP choices.
WP #1: spg=65, count=1, dof=3, n_wps=4, wyckoff=[['4j', '2d', '2c'], ['8p']]
WP #2: spg=65, count=1, dof=3, n_wps=4, wyckoff=[['8p'], ['4j', '2d', '2c']]
WP #3: spg=65, count=1, dof=2, n_wps=5, wyckoff=[['4j', '2b', '2a'], ['4h', '4e']]
WP #4: spg=65, count=1, dof=2, n_wps=5, wyckoff=[['4h', '4e'], ['4j', '2b', '2a']]
WP #5: spg=65, count=1, dof=2, n_wps=5, wyckoff=[['4i', '2d', '2a'], ['4l', '4f']]
WP #6: spg=65, count=1, dof=2, n_wps=5, wyckoff=[['4l', '4f'], ['4i', '2d', '2a']]

[Pair 5/58] vol=223.3 Å³, spg=59, dims=   7.141    11.227     2.785: 3 WP choices.
WP #1: spg=59, count=2, dof=8, n_wps=5, wyckoff=[['4e', '4e'], ['4e', '2b', '2a']]
ID 22-16: * 16  11   59 Pmmn          14.47 4e 4e 4e 2b 2a ,  vol=223.3 Å³ 0.304, -1.548, 0.061, 0.076
ID 23-21: * 16  11   59 Pmmn          14.47 4e 4e 4e 2b 2a ,  vol=223.3 Å³ 0.454, -2.262, 0.082, 0.089
ID 24-42: * 16  11   59 Pmmn          14.47 4e 4e 4e 2b 2a ,  vol=223.3 Å³ 0.304, -1.547, 0.028, 0.091
WP #2: spg=59, count=2, dof=8, n_wps=5, wyckoff=[['4e', '2b', '2a'], ['4e', '4e']]
ID 25-2: * 16  11   59 Pmmn          14.47 4e 2b 2a 4e 4e ,  vol=223.3 Å³ 0.534, -2.564, 0.144, 0.034
ID 26-24: * 16  11   59 Pmmn          14.47 4e 2b 2a 4e 4e ,  vol=223.3 Å³ 0.356, -0.941, 0.214, 0.042
ID 27-37: * 16  11   59 Pmmn          14.47 4e 2b 2a 4e 4e ,  vol=223.3 Å³ 0.345, 1.362, 0.193, 0.098
WP #3: spg=59, count=2, dof=8, n_wps=6, wyckoff=[['4e', '2a', '2a'], ['4e', '2b', '2b']]
ID 28-2: * 16  11   59 Pmmn          14.47 4e 2a 2a 4e 2b 2b ,  vol=223.3 Å³ 0.628, -4.739, 0.116, 0.095

[Pair 6/58] vol=223.3 Å³, spg=65, dims=   7.141    11.227     2.785: 6 WP choices.
WP #1: spg=65, count=1, dof=3, n_wps=4, wyckoff=[['4j', '2d', '2c'], ['8p']]
ID 29-6: * 16   6   65 Cmmm          14.47 4j 2d 2c 8p ,  vol=223.3 Å³ 0.990, -9.478, 0.005, 0.076  7.054,  0.995,  0.137, -1.4, 10.4s [best-energy-ok]
ID 30-8: * 16   6   65 Cmmm          14.47 4j 2d 2c 8p ,  vol=223.3 Å³ 0.990, -9.478, 0.005, 0.069 26.272,  0.929,  1.905, -9.5, 2.4s
ID 31-12: * 16   6   65 Cmmm          14.47 4j 2d 2c 8p ,  vol=223.3 Å³ 0.990, -9.478, 0.005, 0.058  7.121,  0.995,  0.140, -1.4, 4.7s
ID 32-13: * 16   6   65 Cmmm          14.47 4j 2d 2c 8p ,  vol=223.3 Å³ 0.990, -9.478, 0.005, 0.092  7.116,  0.995,  0.140, -1.4, 3.9s
ID 33-15: * 16   6   65 Cmmm          14.47 4j 2d 2c 8p ,  vol=223.3 Å³ 0.990, -9.478, 0.005, 0.076  7.054,  0.995,  0.137, -1.4, 3.8s
ID 34-20: * 16   6   65 Cmmm          14.47 4j 2d 2c 8p ,  vol=223.3 Å³ 0.990, -9.478, 0.005, 0.069  7.054,  0.995,  0.137, -1.4, 4.0s
ID 35-23: * 16   6   65 Cmmm          14.47 4j 2d 2c 8p ,  vol=223.3 Å³ 0.990, -9.478, 0.005, 0.032  7.117,  0.995,  0.140, -1.4, 4.1s
ID 36-29: * 16   6   65 Cmmm          14.47 4j 2d 2c 8p ,  vol=223.3 Å³ 0.990, -9.477, 0.004, 0.135 10.012,  0.990,  0.277, -2.6, 2.8s
Metrics: Wr=7.0537, R2=0.9949, Chi2=0.1373, score=-1.3566, accepted=False, E=-9.4781, dE=0.0003

Final refinement results: Wr=7.0537, R2=0.9949, Chi2=0.1373
Best structure saved to 0510/cifs/Match_IrV_65.cif
Excellent r2 fit (not strictly accepted: R2=0.9949, Chi2=0.1373, dE_global=0.0003) for spg=65. Will finish remaining WPs for pair 6, then stop.
WP #2: spg=65, count=1, dof=3, n_wps=4, wyckoff=[['8p'], ['4j', '2d', '2c']]
ID 37-1: * 16   6   65 Cmmm          14.47 8p 4j 2d 2c ,  vol=223.3 Å³ 0.993, -9.476, 0.002, 0.090  2.638,  0.999,  0.019, 0.4, 4.5s [best-energy-ok]
ID 38-4: * 16   6   65 Cmmm          14.47 8p 4j 2d 2c ,  vol=223.3 Å³ 0.991, -9.478, 0.004, 0.083  2.638,  0.999,  0.019, 0.4, 3.5s
ID 39-5: * 16   6   65 Cmmm          14.47 8p 4j 2d 2c ,  vol=223.3 Å³ 0.993, -9.476, 0.002, 0.090  2.638,  0.999,  0.019, 0.4, 3.8s
ID 40-6: * 16   6   65 Cmmm          14.47 8p 4j 2d 2c ,  vol=223.3 Å³ 0.990, -9.478, 0.004, 0.046  2.640,  0.999,  0.019, 0.4, 3.8s
ID 41-8: * 16   6   65 Cmmm          14.47 8p 4j 2d 2c ,  vol=223.3 Å³ 0.992, -9.477, 0.003, 0.056  2.636,  0.999,  0.019, 0.4, 3.7s [best-energy-ok]
ID 42-15: * 16   6   65 Cmmm          14.47 8p 4j 2d 2c ,  vol=223.3 Å³ 0.990, -9.478, 0.004, 0.046  2.640,  0.999,  0.019, 0.4, 3.8s
ID 43-19: * 16   6   65 Cmmm          14.47 8p 4j 2d 2c ,  vol=223.3 Å³ 0.990, -9.478, 0.005, 0.084  2.642,  0.999,  0.019, 0.4, 3.1s
ID 44-20: * 16   6   65 Cmmm          14.47 8p 4j 2d 2c ,  vol=223.3 Å³ 0.991, -9.478, 0.004, 0.058  2.686,  0.999,  0.020, 0.4, 3.2s
ID 45-23: * 16   6   65 Cmmm          14.47 8p 4j 2d 2c ,  vol=223.3 Å³ 0.992, -9.477, 0.003, 0.060  2.681,  0.999,  0.020, 0.4, 2.9s
ID 46-28: * 16   6   65 Cmmm          14.47 8p 4j 2d 2c ,  vol=223.3 Å³ 0.990, -9.478, 0.005, 0.084  2.642,  0.999,  0.019, 0.4, 3.4s
Metrics: Wr=2.6363, R2=0.9993, Chi2=0.0192, score=0.4406, accepted=True, E=-9.4774, dE=0.0010
Early stop: excellent solution found.

Final refinement results: Wr=2.6363, R2=0.9993, Chi2=0.0192
Best structure saved to 0510/cifs/Match_IrV_65.cif
Accepted solution: spg=65, Wr=2.6363, R2=0.9993, Chi2=0.0192, score=0.4406, E=-9.4774, dE=0.0010, 
Good fit found early: spg=65, R2=0.9993, Chi2=0.0192, dE_global=0.0010. Stopping search after pair 6/58 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 11m 05.8s
  2) Structure inference: 17m 20.9s
  Total: 28m 26.7s
Best solution: spg=65, Wr=2.6363, R2=0.9993, Chi2=0.0192, score=0.4406, E=-9.4774, dE=0.0010, 
Return best result in spg=65.
Best inferred-SG score observed: 0.4406