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CuHf4Si3_25
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCuHf4Si3
Crystal Systemorthorhombic
Input SG25
Solved SG25
R20.9989
Chi20.0161
Rwp/Wr3.3213
Statusaccepted
Valid Structures119
Candidates508
Total Time59m 35.1s
Search Details
Phase 1 SGs160
Phase 2 Pairs278
Refined Structures31
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 52-12: * 8 11 25 Pmm2 10.35 1c 2h 2g 1d 1b 1a , vol=138.2 ų 0.590, -7.554, 0.042, 0.094 ID 53-13: * 8 11 25 Pmm2 10.35 1c 2h 2g 1d 1b 1a , vol=138.2 ų 0.614, -7.558, 0.048, 0.097 ID 54-14: * 8 11 25 Pmm2 10.35 1c 2h 2g 1d 1b 1a , vol=138.2 ų 0.589, -7.555, 0.041, 0.092 ID 55-17: * 8 11 25 Pmm2 10.35 1c 2h 2g 1d 1b 1a , vol=138.2 ų 0.585, -7.554, 0.040, 0.096 ID 56-18: * 8 11 25 Pmm2 10.35 1c 2h 2g 1d 1b 1a , vol=138.2 ų 0.575, -7.555, 0.033, 0.099 ID 57-20: * 8 11 25 Pmm2 10.35 1c 2h 2g 1d 1b 1a , vol=138.2 ų 0.586, -7.558, 0.038, 0.100 ID 58-21: * 8 11 25 Pmm2 10.35 1c 2h 2g 1d 1b 1a , vol=138.2 ų 0.571, -7.555, 0.032, 0.066 ID 59-22: * 8 11 25 Pmm2 10.35 1c 2h 2g 1d 1b 1a , vol=138.2 ų 0.586, -7.558, 0.038, 0.100 ID 60-23: * 8 11 25 Pmm2 10.35 1c 2h 2g 1d 1b 1a , vol=138.2 ų 0.595, -7.559, 0.042, 0.093 ID 61-24: * 8 11 25 Pmm2 10.35 1c 2h 2g 1d 1b 1a , vol=138.2 ų 0.590, -7.555, 0.041, 0.081 ID 62-26: * 8 11 25 Pmm2 10.35 1c 2h 2g 1d 1b 1a , vol=138.2 ų 0.582, -7.555, 0.038, 0.080 ID 63-27: * 8 11 25 Pmm2 10.35 1c 2h 2g 1d 1b 1a , vol=138.2 ų 0.576, -7.554, 0.033, 0.058 ID 64-29: * 8 11 25 Pmm2 10.35 1c 2h 2g 1d 1b 1a , vol=138.2 ų 0.604, -7.559, 0.045, 0.083 ID 65-31: * 8 11 25 Pmm2 10.35 1c 2h 2g 1d 1b 1a , vol=138.2 ų 0.581, -7.557, 0.036, 0.098 ID 66-32: * 8 11 25 Pmm2 10.35 1c 2h 2g 1d 1b 1a , vol=138.2 ų 0.580, -7.554, 0.034, 0.090 ID 67-36: * 8 11 25 Pmm2 10.35 1c 2h 2g 1d 1b 1a , vol=138.2 ų 0.584, -7.555, 0.039, 0.064 WP #3: spg=25, count=1, dof=8, n_wps=8, wyckoff=[['1d'], ['1d', '1c', '1b', '1a'], ['1c', '1b', '1a']] WP #4: spg=25, count=1, dof=8, n_wps=8, wyckoff=[['1a'], ['1d', '1d', '1c', '1c'], ['1b', '1b', '1a']] [Pair 7/278] vol=138.2 ų, spg=111, dims= 3.728 9.944: 1 WP choices. WP #1: spg=111, count=1, dof=2, n_wps=4, wyckoff=[['1a'], ['4n'], ['2e', '1c']] ID 68-1: * 8 4 111 P-42m 10.35 1a 4n 2e 1c , vol=138.2 ų 0.757, -5.937, 0.283, 0.068 ID 69-5: * 8 4 111 P-42m 10.35 1a 4n 2e 1c , vol=138.2 ų 0.757, -5.937, 0.283, 0.068 ID 70-8: * 8 4 111 P-42m 10.35 1a 4n 2e 1c , vol=138.2 ų 0.757, -5.937, 0.284, 0.056 ID 71-9: * 8 4 111 P-42m 10.35 1a 4n 2e 1c , vol=138.2 ų 0.757, -5.937, 0.284, 0.056 ID 72-11: * 8 4 111 P-42m 10.35 1a 4n 2e 1c , vol=138.2 ų 0.757, -5.937, 0.284, 0.094 [Pair 8/278] vol=276.4 ų, spg=25, dims= 7.462 9.944 3.725: 1 WP choices. WP #1: spg=25, count=1, dof=16, n_wps=16, wyckoff=[['1d', '1a'], ['1d', '1d', '1c', '1c', '1b', '1b', '1a', '1a'], ['1d', '1c', '1c', '1b', '1b', '1a']] [Pair 9/278] vol=276.4 ų, spg=47, dims= 3.725 9.944 7.462: 1 WP choices. WP #1: spg=47, count=4, dof=7, n_wps=9, wyckoff=[['1d', '1a'], ['2t', '2s', '2r', '2q'], ['2s', '2r', '2q']] [Pair 10/278] vol=276.4 ų, spg=47, dims= 9.944 3.725 7.462: 1 WP choices. WP #1: spg=47, count=4, dof=7, n_wps=9, wyckoff=[['1d', '1a'], ['2t', '2s', '2r', '2q'], ['2s', '2r', '2q']] [Pair 11/278] vol=138.2 ų, spg=25, dims= 3.731 3.725 9.944: 4 WP choices. WP #1: spg=25, count=1, dof=8, n_wps=8, wyckoff=[['1d'], ['1d', '1c', '1b', '1a'], ['1c', '1b', '1a']] ID 73-2: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.967, -7.744, 0.034, 0.099 10.077, 0.990, 0.149, -2.6, 4.2s ID 74-5: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.537, -7.407, 0.023, 0.092 ID 75-6: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.779, -7.086, 0.190, 0.098 ID 76-7: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.473, -7.924, 0.031, 0.095 ID 77-8: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.474, -7.925, 0.032, 0.078 ID 78-9: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.549, -7.689, 0.024, 0.062 ID 79-12: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.479, -6.971, 0.174, 0.094 ID 80-13: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.428, -7.207, 0.131, 0.082 ID 81-14: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.935, -7.633, 0.069, 0.092 14.004, 0.980, 0.287, -4.2, 4.8s ID 82-15: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.454, -6.467, 0.126, 0.095 ID 83-16: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.920, -7.426, 0.065, 0.065 27.184, 0.924, 1.081, -9.7, 12.8s ID 84-19: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.454, -6.468, 0.126, 0.074 ID 85-20: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.973, -7.751, 0.035, 0.089 8.941, 0.992, 0.117, -2.1, 4.7s ID 86-21: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.684, -7.076, 0.168, 0.096 ID 87-22: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.280, -5.096, 0.017, 0.080 ID 88-24: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.991, -8.217, 0.002, 0.058 3.321, 0.999, 0.016, 0.2, 2.6s [best-energy-ok] ID 89-25: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.473, -7.922, 0.038, 0.097 ID 90-27: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.547, -7.768, 0.032, 0.092 ID 91-28: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.604, -6.705, 0.187, 0.083 ID 92-32: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.634, -7.079, 0.175, 0.089 ID 93-33: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.974, -7.751, 0.035, 0.078 9.574, 0.991, 0.134, -2.4, 3.1s ID 94-35: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.924, -7.604, 0.079, 0.059 18.469, 0.965, 0.499, -6.0, 5.4s ID 95-37: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.533, -7.407, 0.021, 0.092 ID 96-38: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.991, -8.217, 0.002, 0.098 3.336, 0.999, 0.016, 0.2, 17.4s ID 97-39: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.524, -7.860, 0.028, 0.085 ID 98-40: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.839, -7.674, 0.074, 0.083 53.835, 0.702, 4.239, -21.3, 22.9s ID 99-42: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.918, -7.425, 0.065, 0.098 28.839, 0.914, 1.216, -10.4, 13.9s ID 100-43: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.971, -7.751, 0.033, 0.082 10.575, 0.988, 0.164, -2.8, 4.3s ID 101-44: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.434, -7.204, 0.116, 0.094 ID 102-45: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.461, -6.688, 0.141, 0.064 ID 103-47: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.524, -7.860, 0.029, 0.079 ID 104-49: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.853, -7.651, 0.079, 0.092 52.364, 0.718, 4.011, -20.7, 45.0s ID 105-50: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.480, -7.033, 0.143, 0.084 ID 106-51: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.844, -7.674, 0.074, 0.081 53.017, 0.711, 4.111, -21.0, 18.2s ID 107-53: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.542, -5.571, 0.273, 0.074 ID 108-54: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.448, -7.193, 0.124, 0.063 ID 109-56: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.434, -7.041, 0.149, 0.054 ID 110-58: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.568, -6.167, 0.152, 0.093 ID 111-59: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.633, -7.079, 0.175, 0.060 ID 112-60: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.451, -6.788, 0.167, 0.097 ID 113-61: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.686, -6.902, 0.199, 0.092 ID 114-63: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.539, -7.145, 0.171, 0.060 ID 115-67: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.677, -7.067, 0.169, 0.093 ID 116-68: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.684, -6.810, 0.168, 0.090 ID 117-69: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.432, -7.205, 0.121, 0.070 ID 118-70: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.484, -6.907, 0.177, 0.067 ID 119-71: * 8 11 25 Pmm2 10.35 1d 1d 1c 1b 1a 1c 1b 1a , vol=138.2 ų 0.991, -8.217, 0.002, 0.100 3.331, 0.999, 0.016, 0.2, 9.8s Metrics: Wr=3.3213, R2=0.9989, Chi2=0.0161, score=0.1665, accepted=True, E=-8.2169, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.3213, R2=0.9989, Chi2=0.0161 Best structure saved to 0510/cifs/Match_CuHf4Si3_25.cif Accepted solution: spg=25, Wr=3.3213, R2=0.9989, Chi2=0.0161, score=0.1665, E=-8.2169, dE=0.0001, Good fit found early: spg=25, R2=0.9989, Chi2=0.0161, dE_global=0.0001. Stopping search after pair 11/278 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 44.3s 2) Structure inference: 47m 50.7s Total: 59m 35.1s Best solution: spg=25, Wr=3.3213, R2=0.9989, Chi2=0.0161, score=0.1665, E=-8.2169, dE=0.0001, Return best result in spg=25. Best inferred-SG score observed: 0.1665