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Cu3Er2Si_25
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCu3Er2Si
Crystal Systemorthorhombic
Input SG25
Solved SG25
R20.9924
Chi20.1068
Rwp/Wr8.5911
Statusaccepted
Valid Structures65
Candidates521
Total Time59m 44.9s
Search Details
Phase 1 SGs159
Phase 2 Pairs234
Refined Structures35
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
[Pair 1/234] vol=107.8 ų, spg=25, dims= 4.129 7.313 3.568: 3 WP choices. WP #1: spg=25, count=1, dof=6, n_wps=6, wyckoff=[['1d', '1d', '1c'], ['1d', '1c'], ['1c']] WP #2: spg=25, count=2, dof=6, n_wps=6, wyckoff=[['1c', '1b', '1b'], ['1d', '1a'], ['1a']] WP #3: spg=25, count=2, dof=6, n_wps=6, wyckoff=[['1d', '1d', '1b'], ['1c', '1a'], ['1b']] ID 1-2: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.506, -1.703, 0.243, 0.054 ID 2-3: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.584, -2.015, 0.279, 0.058 ID 3-6: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.640, -2.014, 0.282, 0.095 ID 4-8: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.584, -2.015, 0.280, 0.079 ID 5-16: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.584, -2.015, 0.280, 0.079 ID 6-18: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.506, -1.703, 0.243, 0.054 [Pair 2/234] vol=107.8 ų, spg=25, dims= 7.313 3.568 4.129: 3 WP choices. WP #1: spg=25, count=1, dof=6, n_wps=6, wyckoff=[['1d', '1d', '1c'], ['1d', '1c'], ['1c']] WP #2: spg=25, count=2, dof=6, n_wps=6, wyckoff=[['1c', '1b', '1b'], ['1d', '1a'], ['1a']] WP #3: spg=25, count=2, dof=6, n_wps=6, wyckoff=[['1d', '1d', '1b'], ['1c', '1a'], ['1b']] ID 7-24: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų nan, -0.776, 0.000, 0.000 [Pair 3/234] vol=107.8 ų, spg=25, dims= 4.129 3.568 7.313: 3 WP choices. WP #1: spg=25, count=1, dof=6, n_wps=6, wyckoff=[['1d', '1d', '1c'], ['1d', '1c'], ['1c']] ID 8-11: * 6 9 25 Pmm2 8.53 1d 1d 1c 1d 1c 1c , vol=107.8 ų 0.491, 2.664, 0.053, 0.267 ID 9-15: * 6 9 25 Pmm2 8.53 1d 1d 1c 1d 1c 1c , vol=107.8 ų 0.303, -2.786, 0.180, 0.041 WP #2: spg=25, count=2, dof=6, n_wps=6, wyckoff=[['1c', '1b', '1b'], ['1d', '1a'], ['1a']] ID 10-2: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.842, -4.093, 0.091, 0.081 53.662, 0.702, 4.167, -21.2, 11.5s [best-energy-ok] ID 11-3: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.454, -4.395, 0.087, 0.091 ID 12-4: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.449, -4.396, 0.087, 0.087 ID 13-7: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.447, -4.396, 0.087, 0.073 ID 14-8: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.910, -3.968, 0.118, 0.086 18.759, 0.964, 0.509, -6.2, 9.9s ID 15-10: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.448, -4.396, 0.087, 0.096 ID 16-11: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.843, -4.093, 0.092, 0.080 57.153, 0.663, 4.727, -22.8, 3.5s ID 17-12: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.841, -4.093, 0.092, 0.086 54.065, 0.698, 4.230, -21.4, 4.4s ID 18-13: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.443, -4.396, 0.086, 0.084 ID 19-14: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.442, -4.396, 0.087, 0.099 ID 20-18: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.425, -3.642, 0.200, 0.100 ID 21-20: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.450, -4.396, 0.087, 0.085 ID 22-21: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.450, -4.396, 0.086, 0.082 ID 23-22: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.841, -4.093, 0.092, 0.069 57.589, 0.657, 4.799, -23.0, 9.3s ID 24-23: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.842, -4.093, 0.091, 0.096 57.196, 0.662, 4.734, -22.8, 9.3s ID 25-24: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.890, -4.020, 0.115, 0.098 52.713, 0.713, 4.021, -20.8, 23.0s ID 26-26: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.451, -4.396, 0.086, 0.073 ID 27-27: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.392, -3.442, 0.234, 0.072 ID 28-28: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.449, -4.396, 0.087, 0.040 ID 29-29: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.454, -4.396, 0.086, 0.081 ID 30-30: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.451, -4.396, 0.086, 0.031 ID 31-32: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.427, -3.642, 0.199, 0.097 ID 32-34: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.444, -4.396, 0.087, 0.099 ID 33-37: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.918, -3.968, 0.119, 0.086 18.234, 0.966, 0.481, -5.9, 12.7s ID 34-38: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.449, -4.396, 0.086, 0.093 ID 35-39: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.453, -4.396, 0.086, 0.092 ID 36-40: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.889, -4.020, 0.114, 0.078 52.914, 0.711, 4.052, -20.9, 18.3s ID 37-41: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.452, -4.396, 0.086, 0.073 ID 38-42: * 6 9 25 Pmm2 8.53 1c 1b 1b 1d 1a 1a , vol=107.8 ų 0.444, -4.396, 0.087, 0.064 Metrics: Wr=53.6622, R2=0.7025, Chi2=4.1672, score=-21.2446, accepted=False, E=-4.0926, dE=0.3032 Final refinement results: Wr=53.6622, R2=0.7025, Chi2=4.1672 Best structure saved to 0510/cifs/Match_Cu3Er2Si_25.cif WP #3: spg=25, count=2, dof=6, n_wps=6, wyckoff=[['1d', '1d', '1b'], ['1c', '1a'], ['1b']] ID 39-2: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.991, -4.914, 0.001, 0.090 8.794, 0.992, 0.112, -2.1, 2.4s [best-energy-ok] ID 40-3: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.991, -4.914, 0.002, 0.090 8.591, 0.992, 0.107, -2.0, 2.7s [best-energy-ok] ID 41-4: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.777, -4.433, 0.069, 0.098 74.103, 0.433, 7.946, -30.6, 13.4s ID 42-5: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.832, -4.417, 0.059, 0.097 66.682, 0.541, 6.435, -27.1, 3.9s ID 43-6: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.991, -4.914, 0.002, 0.095 8.690, 0.992, 0.109, -2.0, 3.1s ID 44-7: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.991, -4.914, 0.002, 0.052 8.695, 0.992, 0.109, -2.0, 2.7s ID 45-8: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.539, -3.424, 0.013, 0.092 ID 46-9: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.824, -4.417, 0.057, 0.086 68.470, 0.516, 6.784, -28.0, 3.3s ID 47-10: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.991, -4.914, 0.002, 0.089 8.695, 0.992, 0.109, -2.0, 2.5s ID 48-13: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.991, -4.914, 0.002, 0.095 8.695, 0.992, 0.109, -2.0, 2.9s ID 49-14: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.991, -4.914, 0.002, 0.088 8.709, 0.992, 0.110, -2.0, 2.6s ID 50-15: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.839, -4.413, 0.059, 0.037 62.185, 0.600, 5.596, -25.1, 3.5s ID 51-16: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.991, -4.914, 0.002, 0.100 8.593, 0.992, 0.107, -2.0, 2.8s ID 52-18: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.831, -4.417, 0.059, 0.092 66.797, 0.539, 6.457, -27.2, 3.7s ID 53-24: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.991, -4.914, 0.002, 0.094 8.695, 0.992, 0.109, -2.0, 3.7s ID 54-25: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.768, -4.434, 0.069, 0.068 74.907, 0.420, 8.120, -31.0, 30.8s ID 55-26: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.991, -4.914, 0.002, 0.090 8.696, 0.992, 0.109, -2.0, 3.4s ID 56-27: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.991, -4.914, 0.002, 0.092 8.763, 0.992, 0.111, -2.0, 3.6s ID 57-28: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.991, -4.914, 0.002, 0.098 8.594, 0.992, 0.107, -2.0, 2.3s ID 58-30: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.991, -4.914, 0.002, 0.079 8.695, 0.992, 0.109, -2.0, 2.5s ID 59-32: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.991, -4.914, 0.001, 0.083 8.728, 0.992, 0.110, -2.0, 2.9s ID 60-33: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.991, -4.914, 0.002, 0.061 8.594, 0.992, 0.107, -2.0, 2.6s ID 61-36: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.991, -4.914, 0.002, 0.085 8.596, 0.992, 0.107, -2.0, 10.2s ID 62-37: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.991, -4.914, 0.002, 0.055 8.600, 0.992, 0.107, -2.0, 2.6s ID 63-38: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.991, -4.914, 0.002, 0.075 8.628, 0.992, 0.108, -2.0, 3.0s ID 64-39: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.765, -4.434, 0.068, 0.086 75.531, 0.411, 8.256, -31.2, 12.0s ID 65-42: * 6 9 25 Pmm2 8.53 1d 1d 1b 1c 1a 1b , vol=107.8 ų 0.991, -4.914, 0.002, 0.099 8.695, 0.992, 0.109, -2.0, 2.7s Metrics: Wr=8.5911, R2=0.9924, Chi2=0.1068, score=-1.9692, accepted=True, E=-4.9141, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=8.5911, R2=0.9924, Chi2=0.1068 Best structure saved to 0510/cifs/Match_Cu3Er2Si_25.cif Accepted solution: spg=25, Wr=8.5911, R2=0.9924, Chi2=0.1068, score=-1.9692, E=-4.9141, dE=0.0001, Good fit found early: spg=25, R2=0.9924, Chi2=0.1068, dE_global=0.0001. Stopping search after pair 3/234 and 3 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 44.8s 2) Structure inference: 49m 00.1s Total: 59m 44.9s Best solution: spg=25, Wr=8.5911, R2=0.9924, Chi2=0.1068, score=-1.9692, E=-4.9141, dE=0.0001, Return best result in spg=25. Best inferred-SG score observed: -1.9692