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Cu4Si4Zr3_71
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCu4Si4Zr3
Crystal Systemorthorhombic
Input SG71
Solved SG44
R20.9986
Chi20.0266
Rwp/Wr3.5911
Statusaccepted
Valid Structures39
Candidates66
Total Time37m 24.3s
Search Details
Phase 1 SGs45
Phase 2 Pairs18
Refined Structures20
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
10 2 44 332.6 0.0001 230 5 0.046 3.946 6.417 13.133 11 5 71 332.6 0.0001 245 5 0.047 6.417 3.946 13.133 12 5 71 332.6 0.0001 269 5 0.050 3.946 6.417 13.133 13 5 12 332.6 0.0003 360 2 0.055 17.680 6.418 3.946 47.960 14 5 12 332.6 0.0003 300 3 0.056 13.711 6.418 3.946 73.270 15 5 12 332.7 0.0005 280 4 0.075 7.536 13.137 3.946 58.400 16 5 12 332.5 0.0005 330 4 0.082 14.618 3.946 6.414 63.990 17 1 15 664.1 0.0045 148 4 0.191 7.520 13.137 7.876 58.590 18 3 12 664.1 0.0043 434 4 0.319 7.520 13.137 7.876 58.590 [Pair 1/18] vol=332.6 ų, spg=44, dims= 13.133 6.417 3.946: 2 WP choices. WP #1: spg=44, count=1, dof=11, n_wps=7, wyckoff=[['4d', '4d'], ['4d', '2b', '2b'], ['4d', '2a']] WP #2: spg=44, count=1, dof=11, n_wps=7, wyckoff=[['4d', '2b', '2b'], ['4d', '4d'], ['4d', '2a']] [Pair 2/18] vol=332.6 ų, spg=71, dims= 13.133 6.417 3.946: 5 WP choices. WP #1: spg=71, count=1, dof=5, n_wps=5, wyckoff=[['8l'], ['4i', '4h'], ['4j', '2c']] WP #2: spg=71, count=1, dof=5, n_wps=5, wyckoff=[['4i', '4h'], ['8l'], ['4j', '2c']] WP #3: spg=71, count=7, dof=5, n_wps=5, wyckoff=[['8l'], ['4i', '4g'], ['4j', '2c']] WP #4: spg=71, count=7, dof=5, n_wps=5, wyckoff=[['4i', '4g'], ['8l'], ['4j', '2c']] WP #5: spg=71, count=17, dof=5, n_wps=6, wyckoff=[['4j', '4i'], ['4j', '4i'], ['4j', '2a']] [Pair 3/18] vol=332.6 ų, spg=44, dims= 13.133 3.946 6.417: 2 WP choices. WP #1: spg=44, count=1, dof=11, n_wps=7, wyckoff=[['4d', '4d'], ['4d', '2b', '2b'], ['4d', '2a']] WP #2: spg=44, count=1, dof=11, n_wps=7, wyckoff=[['4d', '2b', '2b'], ['4d', '4d'], ['4d', '2a']] [Pair 4/18] vol=332.6 ų, spg=71, dims= 13.133 3.946 6.417: 5 WP choices. WP #1: spg=71, count=17, dof=5, n_wps=6, wyckoff=[['4j', '4i'], ['4j', '4i'], ['4j', '2a']] WP #2: spg=71, count=1, dof=5, n_wps=5, wyckoff=[['8l'], ['4i', '4h'], ['4j', '2c']] WP #3: spg=71, count=1, dof=5, n_wps=5, wyckoff=[['4i', '4h'], ['8l'], ['4j', '2c']] WP #4: spg=71, count=7, dof=5, n_wps=5, wyckoff=[['8l'], ['4i', '4g'], ['4j', '2c']] WP #5: spg=71, count=7, dof=5, n_wps=5, wyckoff=[['4i', '4g'], ['8l'], ['4j', '2c']] [Pair 5/18] vol=332.6 ų, spg=44, dims= 6.417 13.133 3.946: 2 WP choices. WP #1: spg=44, count=1, dof=11, n_wps=7, wyckoff=[['4d', '4d'], ['4d', '2b', '2b'], ['4d', '2a']] ID 1-30: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.464, -0.289, 0.161, 0.292 ID 2-55: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.311, -4.330, 0.286, 0.089 WP #2: spg=44, count=1, dof=11, n_wps=7, wyckoff=[['4d', '2b', '2b'], ['4d', '4d'], ['4d', '2a']] ID 3-3: * 22 14 44 Imm2 6.39 4d 2b 2b 4d 4d 4d 2a , vol=332.6 ų 0.448, -4.627, 0.287, 0.070 ID 4-19: * 22 14 44 Imm2 6.39 4d 2b 2b 4d 4d 4d 2a , vol=332.6 ų 0.418, -4.536, 0.291, 0.067 ID 5-26: * 22 14 44 Imm2 6.39 4d 2b 2b 4d 4d 4d 2a , vol=332.6 ų 0.326, -4.528, 0.284, 0.068 ID 6-30: * 22 14 44 Imm2 6.39 4d 2b 2b 4d 4d 4d 2a , vol=332.6 ų 0.355, -4.605, 0.283, 0.099 ID 7-43: * 22 14 44 Imm2 6.39 4d 2b 2b 4d 4d 4d 2a , vol=332.6 ų 0.355, -4.605, 0.283, 0.048 ID 8-51: * 22 14 44 Imm2 6.39 4d 2b 2b 4d 4d 4d 2a , vol=332.6 ų 0.367, -4.525, 0.273, 0.085 ID 9-70: * 22 14 44 Imm2 6.39 4d 2b 2b 4d 4d 4d 2a , vol=332.6 ų 0.327, -4.528, 0.285, 0.087 [Pair 6/18] vol=332.6 ų, spg=71, dims= 6.417 13.133 3.946: 5 WP choices. WP #1: spg=71, count=1, dof=5, n_wps=5, wyckoff=[['8l'], ['4i', '4h'], ['4j', '2c']] WP #2: spg=71, count=1, dof=5, n_wps=5, wyckoff=[['4i', '4h'], ['8l'], ['4j', '2c']] WP #3: spg=71, count=7, dof=5, n_wps=5, wyckoff=[['8l'], ['4i', '4g'], ['4j', '2c']] WP #4: spg=71, count=7, dof=5, n_wps=5, wyckoff=[['4i', '4g'], ['8l'], ['4j', '2c']] WP #5: spg=71, count=17, dof=5, n_wps=6, wyckoff=[['4j', '4i'], ['4j', '4i'], ['4j', '2a']] [Pair 7/18] vol=332.6 ų, spg=44, dims= 3.946 13.133 6.417: 2 WP choices. WP #1: spg=44, count=1, dof=11, n_wps=7, wyckoff=[['4d', '4d'], ['4d', '2b', '2b'], ['4d', '2a']] ID 10-3: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.957, -6.323, 0.001, 0.079 8.217, 0.993, 0.139, -1.8, 9.1s [best-energy-ok] ID 11-4: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.592, -6.100, 0.031, 0.100 ID 12-5: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.571, -6.100, 0.030, 0.093 ID 13-7: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.728, -5.972, 0.046, 0.075 76.257, 0.386, 11.980, -32.3, 3.4s ID 14-8: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.729, -5.973, 0.045, 0.047 76.119, 0.388, 11.937, -32.3, 5.8s ID 15-9: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.958, -6.323, 0.000, 0.038 8.350, 0.993, 0.144, -1.9, 3.0s ID 16-13: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.756, -5.087, 0.276, 0.070 ID 17-14: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.685, -5.621, 0.153, 0.074 ID 18-19: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.956, -6.323, 0.000, 0.098 8.491, 0.992, 0.149, -1.9, 3.0s ID 19-24: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.736, -5.850, 0.110, 0.093 75.028, 0.406, 11.597, -31.7, 27.4s ID 20-26: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.664, -5.941, 0.048, 0.086 ID 21-27: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.984, -6.394, 0.002, 0.058 3.591, 0.999, 0.027, 0.1, 2.9s [best-energy-ok] ID 22-47: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.599, -6.100, 0.030, 0.080 ID 23-48: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.985, -6.393, 0.002, 0.077 3.600, 0.999, 0.027, 0.1, 2.7s ID 24-51: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.729, -5.973, 0.046, 0.097 76.132, 0.388, 11.941, -32.3, 3.1s ID 25-52: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.728, -5.972, 0.046, 0.087 76.237, 0.386, 11.974, -32.3, 3.2s ID 26-53: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.957, -6.323, 0.000, 0.071 10.538, 0.988, 0.229, -2.8, 3.2s ID 27-55: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.612, -6.028, 0.034, 0.073 ID 28-60: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.775, -6.012, 0.057, 0.079 70.820, 0.471, 10.333, -29.7, 4.0s ID 29-62: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.852, -5.915, 0.102, 0.099 56.885, 0.658, 6.667, -23.1, 12.6s ID 30-63: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.530, -5.686, 0.161, 0.086 ID 31-69: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.985, -6.393, 0.002, 0.092 3.603, 0.999, 0.027, 0.1, 2.7s ID 32-75: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.610, -6.027, 0.034, 0.074 ID 33-79: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.956, -6.323, 0.000, 0.081 8.529, 0.992, 0.150, -2.0, 3.2s ID 34-80: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.958, -6.323, 0.001, 0.081 10.776, 0.988, 0.239, -2.9, 3.1s ID 35-81: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.729, -5.973, 0.047, 0.038 76.092, 0.389, 11.928, -32.2, 6.0s ID 36-85: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.588, -6.100, 0.030, 0.087 ID 37-88: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.957, -6.323, 0.000, 0.086 9.107, 0.991, 0.171, -2.2, 2.9s ID 38-91: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.704, -5.936, 0.051, 0.087 76.529, 0.382, 12.066, -32.5, 8.9s ID 39-94: * 22 14 44 Imm2 6.39 4d 4d 4d 2b 2b 4d 2a , vol=332.6 ų 0.956, -6.323, 0.000, 0.081 10.488, 0.988, 0.227, -2.8, 2.9s Metrics: Wr=3.5911, R2=0.9986, Chi2=0.0266, score=0.0562, accepted=True, E=-6.3935, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.5911, R2=0.9986, Chi2=0.0266 Best structure saved to 0510/cifs/Match_Cu4Si4Zr3_44.cif Accepted solution: spg=44, Wr=3.5911, R2=0.9986, Chi2=0.0266, score=0.0562, E=-6.3935, dE=0.0000, Good fit found early: spg=44, R2=0.9986, Chi2=0.0266, dE_global=0.0000. Stopping search after pair 7/18 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 28.2s 2) Structure inference: 31m 56.2s Total: 37m 24.3s Best solution: spg=44, Wr=3.5911, R2=0.9986, Chi2=0.0266, score=0.0562, E=-6.3935, dE=0.0000, Return best result in spg=44. Best inferred-SG score observed: 0.0562