Back to search page
Cu4Si2Zr3_189
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaCu4Si2Zr3
Crystal Systemhexagonal
Input SG189
Solved SG189
R20.9986
Chi20.0245
Rwp/Wr3.7067
Statusaccepted
Valid Structures10
Candidates189
Total Time6m 19.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs104
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
42 1 60 563.9 0.0007 102 8 0.180 11.060 6.384 7.987 43 1 60 563.9 0.0007 102 8 0.180 7.987 6.384 11.060 44 1 54 563.9 0.0007 102 8 0.180 11.060 6.384 7.987 45 1 54 563.9 0.0007 102 8 0.180 7.987 6.384 11.060 46 3 164 281.9 0.0004 159 17 0.181 6.384 7.987 47 1 60 563.9 0.0007 103 8 0.181 6.384 7.987 11.060 48 1 60 563.9 0.0007 103 8 0.181 11.060 7.987 6.384 49 1 54 563.9 0.0007 103 8 0.181 6.384 7.987 11.060 50 1 54 563.9 0.0007 103 8 0.181 11.060 7.987 6.384 51 1 46 563.9 0.0007 106 8 0.184 11.060 7.987 6.384 52 1 60 563.9 0.0007 107 8 0.184 6.384 11.060 7.987 53 1 60 563.9 0.0007 107 8 0.184 7.987 11.060 6.384 54 1 54 563.9 0.0007 107 8 0.184 6.384 11.060 7.987 55 1 54 563.9 0.0007 107 8 0.184 7.987 11.060 6.384 56 1 38 563.9 0.0007 111 8 0.188 11.060 7.987 6.384 57 3 186 281.9 0.0004 181 17 0.193 6.384 7.987 58 1 38 563.9 0.0007 123 8 0.198 11.060 6.384 7.987 59 1 38 563.9 0.0007 123 8 0.198 7.987 11.060 6.384 60 1 35 563.9 0.0007 126 8 0.200 11.060 7.987 6.384 61 1 35 563.9 0.0007 126 8 0.200 7.987 11.060 6.384 62 1 46 563.9 0.0007 131 8 0.204 6.384 7.987 11.060 63 1 46 564.2 0.0006 107 11 0.206 11.065 6.384 7.987 64 1 35 563.9 0.0007 135 8 0.207 6.384 11.060 7.987 65 1 35 563.9 0.0007 135 8 0.207 11.060 6.384 7.987 66 3 72 564.2 0.0006 162 7 0.207 11.065 6.384 7.987 67 1 38 563.9 0.0007 138 8 0.210 6.384 11.060 7.987 68 3 72 563.9 0.0007 138 8 0.210 7.987 6.384 11.060 69 3 72 563.9 0.0007 140 8 0.211 6.384 7.987 11.060 70 3 72 564.2 0.0006 172 7 0.214 6.384 11.065 7.987 71 1 46 564.2 0.0006 122 11 0.220 7.987 11.065 6.384 72 1 46 564.2 0.0006 127 11 0.225 6.384 11.065 7.987 73 1 46 564.2 0.0006 127 11 0.225 7.987 6.384 11.065 74 3 72 563.9 0.0007 170 8 0.233 11.060 7.987 6.384 75 1 35 563.9 0.0007 171 8 0.233 6.384 7.987 11.060 76 1 35 563.9 0.0007 171 8 0.233 7.987 6.384 11.060 77 4 74 563.9 0.0007 173 8 0.235 11.060 6.384 7.987 78 3 72 563.9 0.0007 178 8 0.238 7.987 11.060 6.384 79 1 44 564.2 0.0006 108 15 0.239 11.065 7.987 6.384 80 1 44 564.2 0.0006 108 15 0.239 7.987 11.065 6.384 81 1 38 563.9 0.0007 183 8 0.241 7.987 6.384 11.060 82 1 38 563.9 0.0007 186 8 0.243 6.384 7.987 11.060 83 4 74 563.9 0.0007 193 8 0.248 6.384 11.060 7.987 84 4 74 564.2 0.0006 166 11 0.257 11.065 7.987 6.384 85 1 44 564.2 0.0006 126 15 0.259 6.384 11.065 7.987 86 1 44 564.2 0.0006 126 15 0.259 11.065 6.384 7.987 87 4 63 563.9 0.0007 220 8 0.265 11.060 6.384 7.987 88 4 74 564.2 0.0006 182 11 0.269 7.987 11.065 6.384 89 4 63 563.9 0.0007 236 8 0.274 11.060 7.987 6.384 90 4 63 563.9 0.0007 236 8 0.274 7.987 6.384 11.060 91 1 189 563.8 0.0004 132 26 0.285 12.768 3.994 92 4 63 563.9 0.0007 256 8 0.285 6.384 7.987 11.060 93 4 74 564.2 0.0006 217 11 0.294 7.987 6.384 11.065 94 4 74 564.2 0.0006 221 11 0.297 6.384 7.987 11.065 95 4 63 563.9 0.0007 316 8 0.317 7.987 11.060 6.384 96 4 63 563.9 0.0007 320 8 0.319 6.384 11.060 7.987 97 1 44 564.2 0.0006 198 15 0.324 6.384 7.987 11.065 98 1 44 564.2 0.0006 198 15 0.324 7.987 6.384 11.065 99 5 62 563.9 0.0007 552 8 0.419 6.384 11.060 7.987 100 5 62 563.9 0.0007 552 8 0.419 7.987 11.060 6.384 101 5 62 563.9 0.0007 648 8 0.454 6.384 7.987 11.060 102 5 62 563.9 0.0007 648 8 0.454 11.060 7.987 6.384 103 5 62 563.9 0.0007 672 8 0.462 11.060 6.384 7.987 104 5 62 563.9 0.0007 672 8 0.462 7.987 6.384 11.060 [Pair 1/104] vol=141.0 ų, spg=187, dims= 6.384 3.994: 1 WP choices. WP #1: spg=187, count=4, dof=4, n_wps=5, wyckoff=[['2h', '2h'], ['2g'], ['2g', '1c']] [Pair 2/104] vol=141.0 ų, spg=189, dims= 6.384 3.994: 2 WP choices. WP #1: spg=189, count=2, dof=2, n_wps=4, wyckoff=[['3f', '1a'], ['2d'], ['3g']] ID 1-3: * 9 4 189 P-62m 6.88 3f 1a 2d 3g , vol=141.0 ų 0.952, -5.599, 0.112, 0.075 8.507, 0.993, 0.129, -1.9, 15.1s [best-energy-ok] ID 2-5: * 9 4 189 P-62m 6.88 3f 1a 2d 3g , vol=141.0 ų 0.937, -5.597, 0.115, 0.398 8.866, 0.992, 0.140, -2.1, 6.4s ID 3-8: * 9 4 189 P-62m 6.88 3f 1a 2d 3g , vol=141.0 ų 0.952, -5.599, 0.112, 0.075 9.148, 0.991, 0.149, -2.2, 6.2s ID 4-9: * 9 4 189 P-62m 6.88 3f 1a 2d 3g , vol=141.0 ų 0.953, -5.599, 0.112, 0.084 8.507, 0.993, 0.129, -1.9, 6.6s [best-energy-ok] ID 5-12: * 9 4 189 P-62m 6.88 3f 1a 2d 3g , vol=141.0 ų 0.937, -5.598, 0.115, 0.206 8.849, 0.992, 0.140, -2.1, 6.8s Metrics: Wr=8.5067, R2=0.9925, Chi2=0.1292, score=-1.9398, accepted=False, E=-5.5990, dE=0.0001 Final refinement results: Wr=8.5067, R2=0.9925, Chi2=0.1292 Best structure saved to 0510/cifs/Match_Cu4Si2Zr3_189.cif WP #2: spg=189, count=3, dof=2, n_wps=4, wyckoff=[['3f', '1b'], ['2c'], ['3g']] ID 6-3: * 9 4 189 P-62m 6.88 3f 1b 2c 3g , vol=141.0 ų 0.980, -6.413, 0.004, 0.086 3.750, 0.999, 0.025, -0.0, 2.5s [best-energy-ok] ID 7-6: * 9 4 189 P-62m 6.88 3f 1b 2c 3g , vol=141.0 ų 0.981, -6.414, 0.004, 0.074 4.152, 0.998, 0.031, -0.2, 2.6s ID 8-8: * 9 4 189 P-62m 6.88 3f 1b 2c 3g , vol=141.0 ų 0.980, -6.413, 0.004, 0.086 3.707, 0.999, 0.025, 0.0, 2.4s [best-energy-ok] ID 9-9: * 9 4 189 P-62m 6.88 3f 1b 2c 3g , vol=141.0 ų 0.982, -6.414, 0.004, 0.059 8.182, 0.993, 0.120, -1.8, 2.3s ID 10-12: * 9 4 189 P-62m 6.88 3f 1b 2c 3g , vol=141.0 ų 0.981, -6.414, 0.004, 0.049 4.156, 0.998, 0.031, -0.2, 2.6s Metrics: Wr=3.7067, R2=0.9986, Chi2=0.0245, score=0.0103, accepted=True, E=-6.4133, dE=0.0003 Early stop: excellent solution found. Final refinement results: Wr=3.7067, R2=0.9986, Chi2=0.0245 Best structure saved to 0510/cifs/Match_Cu4Si2Zr3_189.cif Accepted solution: spg=189, Wr=3.7067, R2=0.9986, Chi2=0.0245, score=0.0103, E=-6.4133, dE=0.0003, Good fit found early: spg=189, R2=0.9986, Chi2=0.0245, dE_global=0.0003. Stopping search after pair 2/104 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 01.5s 2) Structure inference: 2m 18.4s Total: 6m 19.8s Best solution: spg=189, Wr=3.7067, R2=0.9986, Chi2=0.0245, score=0.0103, E=-6.4133, dE=0.0003, Return best result in spg=189. Best inferred-SG score observed: 0.0103