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Cu4Hf3Si4_71

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCu4Hf3Si4
Crystal Systemorthorhombic
Input SG71
Solved SG44
R20.9989
Chi20.0215
Rwp/Wr3.2354
Statusaccepted
Valid Structures36
Candidates70
Total Time37m 55.9s
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Search Details

Phase 1 SGs47
Phase 2 Pairs20
Refined Structures13
Refine Failures0
Reached maximum structure limit and Stop further generation.
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9     5     71    325.3       0.0003   206       8        0.061        3.920    13.020     6.373
10    2     44    325.3       0.0003   230       8        0.064        3.920     6.373    13.020
11    5     71    325.3       0.0003   245       8        0.066        6.373     3.920    13.020
12    5     71    325.3       0.0003   269       8        0.069        3.920     6.373    13.020
13    5     12    325.6       0.0005   280       5        0.070        7.489    13.021     3.921    58.380
14    5     12    325.4       0.0010   300       3        0.077       13.598     6.378     3.919    73.250
15    5     12    325.4       0.0019   330       5        0.127       14.506     3.921     6.370    63.920
16    1     15    654.4       0.0159   156       3        0.237       17.639     6.378     7.852    47.800
17    5     12    326.9       0.0162   360       3        0.257       17.623     6.378     3.925    47.820
18    1     15    653.3       0.0220   148       5        0.322        7.501    13.067     7.839    58.240
19    3     12    653.3       0.0192   434       6        0.565        7.501    13.067     7.839    58.240
20    3     12    654.4       0.0159   744       4        0.579       17.639     6.378     7.852    47.800


[Pair 1/20] vol=325.3 Å³, spg=44, dims=  13.020     6.373     3.920: 2 WP choices.
WP #1: spg=44, count=1, dof=11, n_wps=7, wyckoff=[['4d', '4d'], ['4d', '2a'], ['4d', '2b', '2b']]
WP #2: spg=44, count=1, dof=11, n_wps=7, wyckoff=[['4d', '2b', '2b'], ['4d', '2a'], ['4d', '4d']]

[Pair 2/20] vol=325.3 Å³, spg=71, dims=  13.020     6.373     3.920: 5 WP choices.
WP #1: spg=71, count=1, dof=5, n_wps=5, wyckoff=[['8l'], ['4j', '2c'], ['4i', '4h']]
WP #2: spg=71, count=1, dof=5, n_wps=5, wyckoff=[['4i', '4h'], ['4j', '2c'], ['8l']]
WP #3: spg=71, count=7, dof=5, n_wps=5, wyckoff=[['8l'], ['4j', '2c'], ['4i', '4g']]
WP #4: spg=71, count=7, dof=5, n_wps=5, wyckoff=[['4i', '4g'], ['4j', '2c'], ['8l']]
WP #5: spg=71, count=17, dof=5, n_wps=6, wyckoff=[['4j', '4i'], ['4j', '2a'], ['4j', '4i']]

[Pair 3/20] vol=325.3 Å³, spg=44, dims=  13.020     3.920     6.373: 2 WP choices.
WP #1: spg=44, count=1, dof=11, n_wps=7, wyckoff=[['4d', '4d'], ['4d', '2a'], ['4d', '2b', '2b']]
WP #2: spg=44, count=1, dof=11, n_wps=7, wyckoff=[['4d', '2b', '2b'], ['4d', '2a'], ['4d', '4d']]

[Pair 4/20] vol=325.3 Å³, spg=71, dims=  13.020     3.920     6.373: 5 WP choices.
WP #1: spg=71, count=17, dof=5, n_wps=6, wyckoff=[['4j', '4i'], ['4j', '2a'], ['4j', '4i']]
WP #2: spg=71, count=1, dof=5, n_wps=5, wyckoff=[['8l'], ['4j', '2c'], ['4i', '4h']]
WP #3: spg=71, count=1, dof=5, n_wps=5, wyckoff=[['4i', '4h'], ['4j', '2c'], ['8l']]
WP #4: spg=71, count=7, dof=5, n_wps=5, wyckoff=[['8l'], ['4j', '2c'], ['4i', '4g']]
WP #5: spg=71, count=7, dof=5, n_wps=5, wyckoff=[['4i', '4g'], ['4j', '2c'], ['8l']]

[Pair 5/20] vol=325.3 Å³, spg=44, dims=   6.373    13.020     3.920: 2 WP choices.
WP #1: spg=44, count=1, dof=11, n_wps=7, wyckoff=[['4d', '4d'], ['4d', '2a'], ['4d', '2b', '2b']]
WP #2: spg=44, count=1, dof=11, n_wps=7, wyckoff=[['4d', '2b', '2b'], ['4d', '2a'], ['4d', '4d']]
ID  1-51: * 22  14   44 Imm2           9.21 4d 2b 2b 4d 2a 4d 4d ,  vol=325.3 Å³ 0.436, -4.889, 0.298, 0.076
ID  2-73: * 22  14   44 Imm2           9.21 4d 2b 2b 4d 2a 4d 4d ,  vol=325.3 Å³ 0.436, -4.889, 0.298, 0.087

[Pair 6/20] vol=325.3 Å³, spg=71, dims=   6.373    13.020     3.920: 5 WP choices.
WP #1: spg=71, count=1, dof=5, n_wps=5, wyckoff=[['8l'], ['4j', '2c'], ['4i', '4h']]
WP #2: spg=71, count=1, dof=5, n_wps=5, wyckoff=[['4i', '4h'], ['4j', '2c'], ['8l']]
WP #3: spg=71, count=7, dof=5, n_wps=5, wyckoff=[['8l'], ['4j', '2c'], ['4i', '4g']]
WP #4: spg=71, count=7, dof=5, n_wps=5, wyckoff=[['4i', '4g'], ['4j', '2c'], ['8l']]
WP #5: spg=71, count=17, dof=5, n_wps=6, wyckoff=[['4j', '4i'], ['4j', '2a'], ['4j', '4i']]

[Pair 7/20] vol=325.3 Å³, spg=44, dims=   3.920    13.020     6.373: 2 WP choices.
WP #1: spg=44, count=1, dof=11, n_wps=7, wyckoff=[['4d', '4d'], ['4d', '2a'], ['4d', '2b', '2b']]
ID  3-4: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.991, -6.704, 0.000, 0.076  3.235,  0.999,  0.021, 0.2, 9.6s [best-energy-ok]
ID  4-5: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.693, -6.339, 0.044, 0.040
ID  5-7: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.977, -6.638, 0.003, 0.098  6.239,  0.996,  0.080, -1.0, 4.0s
ID  6-9: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.454, -6.434, 0.038, 0.094
ID  7-14: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.507, -6.348, 0.042, 0.089
ID  8-19: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.621, -6.287, 0.046, 0.066
ID  9-20: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.729, -6.108, 0.118, 0.443
ID 10-22: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.462, -6.434, 0.038, 0.078
ID 11-24: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.472, -6.434, 0.038, 0.088
ID 12-29: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.976, -6.639, 0.003, 0.074  6.381,  0.996,  0.084, -1.1, 3.6s
ID 13-30: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.503, -6.348, 0.042, 0.071
ID 14-31: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.502, -6.348, 0.042, 0.061
ID 15-33: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.570, -5.813, 0.186, 0.091
ID 16-37: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.730, -6.113, 0.111, 0.092
ID 17-41: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.455, -6.434, 0.038, 0.122
ID 18-42: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.472, -6.434, 0.039, 0.094
ID 19-43: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.977, -6.639, 0.001, 0.087  7.234,  0.995,  0.107, -1.4, 2.8s
ID 20-47: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.471, -6.434, 0.039, 0.098
ID 21-48: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.991, -6.703, 0.000, 0.073  3.236,  0.999,  0.021, 0.2, 3.0s
ID 22-49: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.976, -6.639, 0.002, 0.053  6.316,  0.996,  0.082, -1.0, 4.2s
ID 23-51: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.812, -6.256, 0.104, 0.062 60.439,  0.619,  7.495, -24.7, 26.1s
ID 24-55: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.501, -6.348, 0.042, 0.091
ID 25-60: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.976, -6.639, 0.001, 0.076  6.521,  0.996,  0.087, -1.1, 4.1s
ID 26-63: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.458, -6.434, 0.039, 0.076
ID 27-69: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.991, -6.704, 0.000, 0.084  3.235,  0.999,  0.021, 0.2, 2.8s [best-energy-ok]
ID 28-71: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.976, -6.638, 0.000, 0.091  6.452,  0.996,  0.085, -1.1, 4.1s
ID 29-73: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.976, -6.639, 0.003, 0.075  6.317,  0.996,  0.082, -1.0, 4.1s
ID 30-75: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.469, -6.434, 0.039, 0.080
ID 31-76: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.977, -6.638, 0.003, 0.098  6.239,  0.996,  0.080, -1.0, 4.4s
ID 32-79: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.457, -6.434, 0.039, 0.088
ID 33-83: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.691, -6.338, 0.044, 0.090
ID 34-85: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.461, -6.434, 0.039, 0.073
ID 35-88: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.992, -6.703, 0.000, 0.134  3.236,  0.999,  0.021, 0.2, 2.6s
ID 36-90: * 22  14   44 Imm2           9.21 4d 4d 4d 2a 4d 2b 2b ,  vol=325.3 Å³ 0.651, -6.294, 0.050, 0.073
Metrics: Wr=3.2354, R2=0.9989, Chi2=0.0215, score=0.1999, accepted=True, E=-6.7036, dE=0.0002
Early stop: excellent solution found.

Final refinement results: Wr=3.2354, R2=0.9989, Chi2=0.0215
Best structure saved to 0510/cifs/Match_Cu4Hf3Si4_44.cif
Accepted solution: spg=44, Wr=3.2354, R2=0.9989, Chi2=0.0215, score=0.1999, E=-6.7036, dE=0.0002, 
Good fit found early: spg=44, R2=0.9989, Chi2=0.0215, dE_global=0.0002. Stopping search after pair 7/20 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 6m 39.5s
  2) Structure inference: 31m 16.4s
  Total: 37m 55.9s
Best solution: spg=44, Wr=3.2354, R2=0.9989, Chi2=0.0215, score=0.1999, E=-6.7036, dE=0.0002, 
Return best result in spg=44.
Best inferred-SG score observed: 0.1999