Back to search page
Bi2Pd_139
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
FormulaBi2Pd
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9986
Chi20.0145
Rwp/Wr3.6578
Statusaccepted
Valid Structures14
Candidates1522
Total Time16m 09.2s
Search Details
Phase 1 SGs160
Phase 2 Pairs1130
Refined Structures5
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
1076 4 62 641.6 0.0300 732 19 6.317 32.724 2.956 6.634 1077 2 62 865.6 0.0717 492 10 6.323 6.861 4.852 26.006 1078 2 62 865.6 0.0717 492 10 6.323 26.006 4.852 6.861 1079 4 62 658.8 0.0462 495 21 6.567 12.224 4.145 13.003 1080 1 62 1213.9 0.0690 360 11 6.590 4.852 9.621 26.006 1081 1 62 1213.9 0.0690 360 11 6.590 26.006 9.621 4.852 1082 1 31 559.5 0.0636 408 24 6.651 2.956 6.680 28.340 1083 2 62 847.3 0.0401 549 17 6.698 9.202 3.341 27.560 1084 3 55 615.4 0.0955 315 21 6.765 5.125 13.003 9.234 1085 3 55 615.4 0.0955 315 21 6.765 13.003 5.125 9.234 1086 2 26 662.4 0.0591 564 16 6.815 7.969 3.697 22.484 1087 2 26 662.4 0.0591 564 16 6.815 7.969 22.484 3.697 1088 4 62 662.4 0.0335 566 26 6.856 7.969 3.697 22.484 1089 4 62 615.4 0.0955 331 21 6.935 9.234 13.003 5.125 1090 4 62 615.4 0.0955 331 21 6.935 5.125 13.003 9.234 1091 2 26 615.4 0.0955 334 21 6.966 13.003 9.234 5.125 1092 2 26 658.8 0.0462 558 21 6.972 4.145 13.003 12.224 1093 4 62 662.4 0.0443 510 24 7.001 22.484 7.969 3.697 1094 4 62 658.8 0.0733 383 22 7.101 13.003 12.224 4.145 1095 1 62 1213.9 0.0690 420 11 7.118 9.621 4.852 26.006 1096 1 62 1213.9 0.0690 420 11 7.118 26.006 4.852 9.621 1097 3 58 865.6 0.0717 624 10 7.121 4.852 26.006 6.861 1098 3 58 865.6 0.0717 624 10 7.121 26.006 4.852 6.861 1099 1 35 1213.9 0.0690 429 11 7.194 4.852 9.621 26.006 1100 1 35 1213.9 0.0690 429 11 7.194 9.621 4.852 26.006 1101 3 58 847.3 0.0401 636 17 7.210 3.341 27.560 9.202 1102 3 58 847.3 0.0401 636 17 7.210 27.560 3.341 9.202 1103 2 26 658.8 0.0733 398 22 7.238 12.224 4.145 13.003 1104 1 62 1178.7 0.0455 444 16 7.264 16.322 3.357 21.511 1105 3 58 865.6 0.0717 656 10 7.301 6.861 26.006 4.852 1106 3 58 865.6 0.0717 656 10 7.301 26.006 6.861 4.852 1107 1 31 677.2 0.1100 312 20 7.303 6.788 4.414 22.603 1108 2 26 641.6 0.0289 840 23 7.304 2.956 6.634 32.724 1109 2 26 559.5 0.0382 752 24 7.365 2.956 6.680 28.340 1110 1 186 905.3 0.0750 252 26 7.385 8.370 14.921 1111 3 55 615.4 0.0955 379 21 7.421 13.003 9.234 5.125 1112 3 55 615.4 0.0955 379 21 7.421 9.234 13.003 5.125 1113 4 62 615.4 0.0955 387 21 7.499 5.125 9.234 13.003 1114 4 62 615.4 0.0955 387 21 7.499 13.003 9.234 5.125 1115 3 58 847.3 0.0401 732 17 7.735 9.202 27.560 3.341 1116 3 58 847.3 0.0401 732 17 7.735 27.560 9.202 3.341 1117 2 26 559.5 0.0382 672 30 7.751 6.680 28.340 2.956 1118 4 62 559.5 0.0636 656 21 7.911 6.680 2.956 28.340 1119 4 62 576.7 0.0799 732 15 7.929 32.310 2.691 6.634 1120 4 62 615.4 0.0955 443 21 8.023 9.234 5.125 13.003 1121 4 62 615.4 0.0955 443 21 8.023 13.003 5.125 9.234 1122 4 62 576.7 0.1009 676 14 8.098 2.691 6.634 32.310 1123 2 26 559.5 0.0382 752 30 8.199 2.956 28.340 6.680 1124 2 26 615.4 0.0955 494 21 8.472 5.125 9.234 13.003 1125 2 26 615.4 0.0955 494 21 8.472 5.125 13.003 9.234 1126 1 186 936.1 0.0740 342 28 9.017 7.503 19.201 1127 3 55 677.2 0.1100 480 20 9.058 6.788 22.603 4.414 1128 3 55 677.2 0.1100 480 20 9.058 22.603 6.788 4.414 1129 2 26 677.2 0.1100 624 20 10.328 4.414 6.788 22.603 1130 2 26 677.2 0.1100 624 20 10.328 4.414 22.603 6.788 [Pair 1/1130] vol=153.0 ų, spg=136, dims= 3.430 13.002: 1 WP choices. WP #1: spg=136, count=1, dof=1, n_wps=2, wyckoff=[['4g'], ['2a']] [Pair 2/1130] vol=153.0 ų, spg=118, dims= 3.430 13.002: 1 WP choices. WP #1: spg=118, count=1, dof=1, n_wps=2, wyckoff=[['4g'], ['2a']] [Pair 3/1130] vol=153.0 ų, spg=58, dims= 3.431 3.430 13.003: 1 WP choices. WP #1: spg=58, count=1, dof=2, n_wps=2, wyckoff=[['4g'], ['2d']] [Pair 4/1130] vol=153.0 ų, spg=119, dims= 3.430 13.002: 1 WP choices. WP #1: spg=119, count=1, dof=1, n_wps=2, wyckoff=[['4e'], ['2d']] ID 1-5: * 6 3 119 I-4m2 11.38 4e 2d , vol=153.0 ų 0.531, -3.901, 0.124, 0.016 ID 2-6: * 6 3 119 I-4m2 11.38 4e 2d , vol=153.0 ų 0.531, -3.901, 0.124, 0.024 ID 3-7: * 6 3 119 I-4m2 11.38 4e 2d , vol=153.0 ų 0.532, -3.901, 0.124, 0.030 ID 4-8: * 6 3 119 I-4m2 11.38 4e 2d , vol=153.0 ų 0.531, -3.901, 0.124, 0.016 ID 5-9: * 6 3 119 I-4m2 11.38 4e 2d , vol=153.0 ų 0.532, -3.901, 0.124, 0.030 ID 6-10: * 6 3 119 I-4m2 11.38 4e 2d , vol=153.0 ų 0.531, -3.901, 0.124, 0.024 [Pair 5/1130] vol=153.0 ų, spg=139, dims= 3.430 13.002: 3 WP choices. WP #1: spg=139, count=6, dof=1, n_wps=2, wyckoff=[['4e'], ['2b']] ID 7-5: * 6 3 139 I4/mmm 11.38 4e 2b , vol=153.0 ų 0.765, -3.439, 0.139, 0.009 69.742, 0.503, 5.272, -28.2, 13.1s ID 8-6: * 6 3 139 I4/mmm 11.38 4e 2b , vol=153.0 ų 0.987, -4.528, 0.004, 0.139 3.658, 0.999, 0.015, 0.0, 2.1s [best-energy-ok] ID 9-7: * 6 3 139 I4/mmm 11.38 4e 2b , vol=153.0 ų 0.984, -4.528, 0.010, 0.096 3.671, 0.999, 0.015, 0.0, 2.4s ID 10-8: * 6 3 139 I4/mmm 11.38 4e 2b , vol=153.0 ų 0.765, -3.439, 0.139, 0.009 ID 11-9: * 6 3 139 I4/mmm 11.38 4e 2b , vol=153.0 ų 0.984, -4.528, 0.010, 0.096 3.671, 0.999, 0.015, 0.0, 2.5s ID 12-10: * 6 3 139 I4/mmm 11.38 4e 2b , vol=153.0 ų 0.987, -4.528, 0.004, 0.139 3.658, 0.999, 0.015, 0.0, 1.7s ID 13-11: * 6 3 139 I4/mmm 11.38 4e 2b , vol=153.0 ų 0.764, -3.439, 0.139, 0.005 ID 14-12: * 6 3 139 I4/mmm 11.38 4e 2b , vol=153.0 ų 0.764, -3.439, 0.139, 0.005 Metrics: Wr=3.6578, R2=0.9986, Chi2=0.0145, score=0.0319, accepted=True, E=-4.5275, dE=0.0006 Early stop: excellent solution found. Final refinement results: Wr=3.6578, R2=0.9986, Chi2=0.0145 Best structure saved to 0510/cifs/Match_Bi2Pd_139.cif Accepted solution: spg=139, Wr=3.6578, R2=0.9986, Chi2=0.0145, score=0.0319, E=-4.5275, dE=0.0006, Good fit found early: spg=139, R2=0.9986, Chi2=0.0145, dE_global=0.0006. Stopping search after pair 5/1130 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 15.9s 2) Structure inference: 1m 53.4s Total: 16m 09.2s Best solution: spg=139, Wr=3.6578, R2=0.9986, Chi2=0.0145, score=0.0319, E=-4.5275, dE=0.0006, Return best result in spg=139. Best inferred-SG score observed: 0.0319