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B6Cr2Ni3_38
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB6Cr2Ni3
Crystal Systemorthorhombic
Input SG38
Solved SG53
R20.9965
Chi20.0659
Rwp/Wr5.6457
Statusaccepted
Valid Structures13
Candidates151
Total Time25m 20.2s
Search Details
Phase 1 SGs151
Phase 2 Pairs79
Refined Structures2
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
35 1 51 351.3 0.0098 70 21 0.356 20.162 2.942 5.922 36 1 8 175.7 0.0229 253 7 0.406 21.016 2.961 2.942 73.730 37 1 51 371.4 0.0167 80 17 0.439 20.162 3.592 5.128 38 1 12 353.2 0.0157 270 5 0.443 25.166 5.884 2.977 53.240 39 1 12 352.8 0.0353 160 6 0.508 5.956 5.885 11.047 65.680 40 4 5 175.7 0.0229 403 7 0.512 21.016 2.961 2.942 73.730 41 5 12 175.7 0.0229 405 7 0.513 21.016 2.961 2.942 73.730 42 1 51 371.4 0.0228 80 19 0.524 20.162 5.128 3.592 43 2 55 351.3 0.0126 199 19 0.633 2.961 5.884 20.162 44 2 55 351.3 0.0126 199 19 0.633 5.884 2.961 20.162 45 3 63 349.1 0.0452 196 7 0.661 4.152 4.170 20.162 46 1 64 702.5 0.0110 210 11 0.676 5.884 5.922 20.162 47 1 51 349.1 0.0439 80 23 0.722 20.162 4.152 4.170 48 1 36 349.1 0.0452 264 7 0.767 4.152 4.170 20.162 49 2 55 349.1 0.0443 216 9 0.769 4.152 4.170 20.162 50 1 12 372.8 0.0883 90 12 0.771 4.215 17.575 5.181 76.290 51 1 58 530.6 0.0159 270 11 0.771 8.374 20.162 3.143 52 1 58 530.6 0.0159 270 11 0.771 20.162 8.374 3.143 53 2 55 351.3 0.0098 433 17 0.801 20.162 5.922 2.942 54 2 55 351.3 0.0098 433 17 0.801 5.922 20.162 2.942 55 1 51 351.3 0.0124 250 25 0.806 2.961 20.162 5.884 56 2 55 371.4 0.0247 216 16 0.820 5.128 3.592 20.162 57 2 55 371.4 0.0247 216 16 0.820 3.592 5.128 20.162 58 1 58 530.6 0.0123 219 21 0.850 3.143 8.374 20.162 59 1 58 530.6 0.0123 219 21 0.850 8.374 3.143 20.162 60 1 51 371.4 0.0181 250 20 0.866 3.592 20.162 5.128 61 1 12 349.3 0.0498 250 9 0.868 4.170 4.152 21.833 67.530 62 1 51 371.4 0.0228 230 19 0.888 5.128 20.162 3.592 63 1 58 530.6 0.0126 255 20 0.902 3.143 20.162 8.374 64 1 58 530.6 0.0126 255 20 0.902 20.162 3.143 8.374 65 2 38 349.1 0.0443 344 9 0.971 20.162 4.152 4.170 66 1 58 581.4 0.1178 237 3 0.973 2.453 11.770 20.134 67 1 58 581.4 0.1178 237 3 0.973 11.770 2.453 20.134 68 1 58 581.4 0.1178 264 3 1.027 2.453 20.134 11.770 69 1 58 581.4 0.1178 264 3 1.027 20.134 2.453 11.770 70 1 58 581.4 0.1178 291 3 1.078 20.134 11.770 2.453 71 1 58 581.4 0.1178 291 3 1.078 11.770 20.134 2.453 72 4 62 371.4 0.0200 460 16 1.098 3.592 20.162 5.128 73 4 62 371.4 0.0242 460 14 1.114 5.128 20.162 3.592 74 4 62 351.3 0.0124 893 19 1.336 20.162 2.961 5.884 75 1 51 349.1 0.0429 240 29 1.387 4.152 20.162 4.170 76 4 62 371.4 0.0167 902 15 1.389 20.162 3.592 5.128 77 4 62 349.1 0.0445 460 15 1.423 4.170 20.162 4.152 78 4 62 371.4 0.0228 850 17 1.619 20.162 5.128 3.592 79 4 62 349.1 0.0439 876 19 2.182 20.162 4.152 4.170 [Pair 1/79] vol=175.4 ų, spg=53, dims= 20.134 2.943 2.960: 1 WP choices. WP #1: spg=53, count=1, dof=10, n_wps=6, wyckoff=[['4h', '4h', '4h'], ['4h'], ['4h', '2a']] [Pair 2/79] vol=175.4 ų, spg=59, dims= 20.134 2.960 2.943: 3 WP choices. WP #1: spg=59, count=5, dof=9, n_wps=7, wyckoff=[['4f', '4e', '2b', '2a'], ['4d'], ['4e', '2a']] WP #2: spg=59, count=1, dof=11, n_wps=7, wyckoff=[['4e', '4e', '2a', '2a'], ['4e'], ['4e', '2b']] WP #3: spg=59, count=7, dof=11, n_wps=7, wyckoff=[['4e', '4e', '2b', '2a'], ['4e'], ['4e', '2a']] [Pair 3/79] vol=175.4 ų, spg=65, dims= 20.134 2.960 2.943: 3 WP choices. WP #1: spg=65, count=6, dof=5, n_wps=5, wyckoff=[['8q', '4h'], ['4i'], ['4g', '2d']] WP #2: spg=65, count=1, dof=5, n_wps=6, wyckoff=[['4j', '4j', '4i'], ['4j'], ['4i', '2a']] WP #3: spg=65, count=1, dof=5, n_wps=6, wyckoff=[['4j', '4j', '4i'], ['4i'], ['4j', '2a']] [Pair 4/79] vol=175.4 ų, spg=18, dims= 2.960 20.134 2.943: 1 WP choices. WP #1: spg=18, count=1, dof=15, n_wps=7, wyckoff=[['4c', '4c', '4c'], ['4c'], ['2b', '2a', '2a']] [Pair 5/79] vol=175.4 ų, spg=31, dims= 20.134 2.943 2.960: 1 WP choices. WP #1: spg=31, count=1, dof=18, n_wps=7, wyckoff=[['4b', '4b', '2a', '2a'], ['4b'], ['4b', '2a']] ID 1-38: * 22 21 31 Pmn21 6.53 4b 4b 2a 2a 4b 4b 2a , vol=175.4 ų 0.574, -5.930, 0.235, 0.081 ID 2-46: * 22 21 31 Pmn21 6.53 4b 4b 2a 2a 4b 4b 2a , vol=175.4 ų 0.941, -6.519, 0.172, 0.086 5.646, 0.997, 0.066, -0.8, 10.4s [best-energy-ok] ID 3-62: * 22 21 31 Pmn21 6.53 4b 4b 2a 2a 4b 4b 2a , vol=175.4 ų 0.489, -3.340, 0.191, 0.080 ID 4-87: * 22 21 31 Pmn21 6.53 4b 4b 2a 2a 4b 4b 2a , vol=175.4 ų 0.435, -6.369, 0.135, 0.095 ID 5-103: * 22 21 31 Pmn21 6.53 4b 4b 2a 2a 4b 4b 2a , vol=175.4 ų 0.554, -6.501, 0.187, 0.099 Metrics: Wr=5.6457, R2=0.9965, Chi2=0.0659, score=-0.7767, accepted=True, E=-6.5190, dE=0.0000 Final refinement results: Wr=5.6457, R2=0.9965, Chi2=0.0659 Best structure saved to 0510/cifs/Match_B6Cr2Ni3_31.cif Accepted solution: spg=31, Wr=5.6457, R2=0.9965, Chi2=0.0659, score=-0.7767, E=-6.5190, dE=0.0000, Good fit found for spg=31, but skipping early stop because only 5 structures have been explored [Pair 6/79] vol=175.4 ų, spg=53, dims= 2.960 2.943 20.134: 1 WP choices. WP #1: spg=53, count=1, dof=10, n_wps=6, wyckoff=[['4h', '4h', '4h'], ['4h'], ['4h', '2a']] ID 6-21: * 22 13 53 Pmna 6.53 4h 4h 4h 4h 4h 2a , vol=175.4 ų 0.760, -6.654, 0.110, 0.086 69.021, 0.481, 9.855, -28.9, 4.7s [best-energy-ok] ID 7-38: * 22 13 53 Pmna 6.53 4h 4h 4h 4h 4h 2a , vol=175.4 ų 0.664, -7.058, 0.076, 0.091 ID 8-45: * 22 13 53 Pmna 6.53 4h 4h 4h 4h 4h 2a , vol=175.4 ų 0.454, -6.703, 0.215, 0.094 ID 9-47: * 22 13 53 Pmna 6.53 4h 4h 4h 4h 4h 2a , vol=175.4 ų 0.634, -5.987, 0.293, 0.079 ID 10-68: * 22 13 53 Pmna 6.53 4h 4h 4h 4h 4h 2a , vol=175.4 ų 0.551, -6.106, 0.295, 0.044 ID 11-76: * 22 13 53 Pmna 6.53 4h 4h 4h 4h 4h 2a , vol=175.4 ų 0.474, -6.901, 0.110, 0.047 ID 12-94: * 22 13 53 Pmna 6.53 4h 4h 4h 4h 4h 2a , vol=175.4 ų 0.576, -6.642, 0.214, 0.094 ID 13-99: * 22 13 53 Pmna 6.53 4h 4h 4h 4h 4h 2a , vol=175.4 ų 0.520, -6.948, 0.049, 0.086 Metrics: Wr=69.0206, R2=0.4811, Chi2=9.8546, score=-28.8575, accepted=False, E=-6.6543, dE=0.4035 Final refinement results: Wr=69.0206, R2=0.4811, Chi2=9.8546 Best structure saved to 0510/cifs/Match_B6Cr2Ni3_53.cif Accepted solution found and structure budget reached (13/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 20.0s 2) Structure inference: 13m 00.1s Total: 25m 20.2s Best solution: spg=31, Wr=5.6457, R2=0.9965, Chi2=0.0659, score=-0.7767, E=-6.5190, dE=0.5388, Return best result in spg=31. Best inferred-SG score observed: -0.7767