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CaSi2_166
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCaSi2
Crystal Systemtrigonal
Input SG166
Solved SG154
R20.9966
Chi20.0534
Rwp/Wr4.951
Statusaccepted
Valid Structures34
Candidates1619
Total Time19m 16.9s
Search Details
Phase 1 SGs160
Phase 2 Pairs1175
Refined Structures15
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
1156 2 26 542.9 0.1259 536 23 6.690 4.594 6.519 18.126 1157 1 180 1348.1 0.0826 236 30 6.715 18.310 4.643 1158 2 26 501.5 0.1827 580 17 6.723 4.594 21.239 5.139 1159 3 58 685.0 0.1007 460 26 6.752 10.562 12.712 5.102 1160 3 58 685.0 0.1007 460 26 6.752 12.712 10.562 5.102 1161 2 58 789.0 0.0832 541 23 6.865 32.068 9.273 2.653 1162 2 58 789.0 0.0832 541 23 6.865 9.273 32.068 2.653 1163 1 114 1173.0 0.1315 198 30 6.912 14.937 5.258 1164 1 85 1173.0 0.1315 198 30 6.912 14.937 5.258 1165 4 63 1418.8 0.0562 761 13 7.130 19.375 13.846 5.289 1166 4 63 1418.8 0.0562 765 13 7.148 5.289 19.375 13.846 1167 2 62 789.0 0.0870 621 22 7.329 9.273 2.653 32.068 1168 4 63 1418.8 0.0562 821 13 7.405 13.846 19.375 5.289 1169 2 62 789.0 0.0851 621 23 7.421 32.068 2.653 9.273 1170 3 62 898.6 0.0521 882 25 8.076 5.102 6.519 27.017 1171 3 62 898.6 0.0521 906 25 8.185 6.519 5.102 27.017 1172 4 63 1415.9 0.0559 786 19 8.630 31.889 5.363 8.279 1173 4 63 1415.9 0.0643 837 20 9.654 31.889 8.279 5.363 1174 4 63 1415.9 0.0489 1067 20 9.766 8.279 31.889 5.363 1175 4 63 1415.9 0.0559 1046 21 10.444 5.363 31.889 8.279 [Pair 1/1175] vol=203.1 ų, spg=181, dims= 3.845 15.865: 2 WP choices. WP #1: spg=181, count=1, dof=1, n_wps=2, wyckoff=[['3c'], ['6j']] ID 1-1: * 9 3 181 P6422 2.36 3c 6j , vol=203.1 ų 0.729, -4.325, 0.063, 0.003 74.825, 0.229, 12.188, -32.0, 11.2s [best-energy-ok] ID 2-3: * 9 3 181 P6422 2.36 3c 6j , vol=203.1 ų 0.729, -4.325, 0.063, 0.003 74.825, 0.229, 12.188, -32.0, 2.7s Metrics: Wr=74.8255, R2=0.2285, Chi2=12.1877, score=-32.0249, accepted=False, E=-4.3253, dE=0.0000 Final refinement results: Wr=74.8255, R2=0.2285, Chi2=12.1877 Best structure saved to 0510/cifs/Match_CaSi2_181.cif WP #2: spg=181, count=4, dof=1, n_wps=2, wyckoff=[['3c'], ['6i']] [Pair 2/1175] vol=203.1 ų, spg=180, dims= 3.845 15.865: 2 WP choices. WP #1: spg=180, count=2, dof=1, n_wps=2, wyckoff=[['3d'], ['6i']] ID 3-1: * 9 3 180 P6222 2.36 3d 6i , vol=203.1 ų 0.729, -4.325, 0.063, 0.003 74.920, 0.227, 12.218, -32.1, 2.6s [best-energy-ok] ID 4-3: * 9 3 180 P6222 2.36 3d 6i , vol=203.1 ų 0.729, -4.325, 0.063, 0.003 74.920, 0.227, 12.218, -32.1, 2.6s Metrics: Wr=74.9201, R2=0.2266, Chi2=12.2185, score=-32.0719, accepted=False, E=-4.3253, dE=0.0000 Final refinement results: Wr=74.9201, R2=0.2266, Chi2=12.2185 Best structure saved to 0510/cifs/Match_CaSi2_180.cif WP #2: spg=180, count=6, dof=1, n_wps=2, wyckoff=[['3d'], ['6j']] [Pair 3/1175] vol=203.1 ų, spg=162, dims= 3.845 15.865: 1 WP choices. WP #1: spg=162, count=6, dof=2, n_wps=3, wyckoff=[['2d', '1a'], ['6k']] ID 5-1: * 9 4 162 P-31m 2.36 2d 1a 6k , vol=203.1 ų 0.470, -2.038, 0.243, 0.051 ID 6-5: * 9 4 162 P-31m 2.36 2d 1a 6k , vol=203.1 ų 0.470, -2.038, 0.243, 0.051 ID 7-8: * 9 4 162 P-31m 2.36 2d 1a 6k , vol=203.1 ų 0.646, -2.238, 0.273, 0.193 ID 8-9: * 9 4 162 P-31m 2.36 2d 1a 6k , vol=203.1 ų 0.646, -2.238, 0.273, 0.193 ID 9-11: * 9 4 162 P-31m 2.36 2d 1a 6k , vol=203.1 ų 0.506, -2.031, 0.236, 0.176 ID 10-13: * 9 4 162 P-31m 2.36 2d 1a 6k , vol=203.1 ų 0.561, -2.084, 0.235, 0.421 ID 11-15: * 9 4 162 P-31m 2.36 2d 1a 6k , vol=203.1 ų 0.648, -2.238, 0.273, 0.045 ID 12-16: * 9 4 162 P-31m 2.36 2d 1a 6k , vol=203.1 ų 0.448, -2.018, 0.252, 0.314 ID 13-17: * 9 4 162 P-31m 2.36 2d 1a 6k , vol=203.1 ų 0.561, -2.084, 0.235, 0.421 [Pair 4/1175] vol=203.1 ų, spg=189, dims= 3.845 15.865: 3 WP choices. WP #1: spg=189, count=1, dof=2, n_wps=4, wyckoff=[['3g'], ['3f', '2c', '1b']] WP #2: spg=189, count=1, dof=2, n_wps=4, wyckoff=[['2c', '1b'], ['3f', '3f']] WP #3: spg=189, count=4, dof=2, n_wps=4, wyckoff=[['2d', '1a'], ['3g', '3f']] [Pair 5/1175] vol=203.1 ų, spg=150, dims= 3.845 15.865: 1 WP choices. WP #1: spg=150, count=1, dof=3, n_wps=4, wyckoff=[['2d', '1a'], ['3f', '3e']] [Pair 6/1175] vol=203.1 ų, spg=154, dims= 3.845 15.865: 1 WP choices. WP #1: spg=154, count=2, dof=4, n_wps=2, wyckoff=[['3b'], ['6c']] ID 14-1: * 9 6 154 P3221 2.36 3b 6c , vol=203.1 ų 0.897, -4.647, 0.001, 0.070 4.951, 0.997, 0.053, -0.5, 2.8s [best-energy-ok] ID 15-2: * 9 6 154 P3221 2.36 3b 6c , vol=203.1 ų 0.301, -4.632, 0.010, 0.013 ID 16-3: * 9 6 154 P3221 2.36 3b 6c , vol=203.1 ų 0.377, -4.621, 0.005, 0.095 ID 17-4: * 9 6 154 P3221 2.36 3b 6c , vol=203.1 ų 0.898, -4.646, 0.001, 0.083 4.952, 0.997, 0.053, -0.5, 2.7s ID 18-5: * 9 6 154 P3221 2.36 3b 6c , vol=203.1 ų 0.901, -4.644, 0.002, 0.077 4.951, 0.997, 0.053, -0.5, 2.6s ID 19-7: * 9 6 154 P3221 2.36 3b 6c , vol=203.1 ų 0.690, -4.560, 0.010, 0.264 ID 20-8: * 9 6 154 P3221 2.36 3b 6c , vol=203.1 ų 0.897, -4.649, 0.001, 0.030 4.953, 0.997, 0.053, -0.5, 1.8s ID 21-9: * 9 6 154 P3221 2.36 3b 6c , vol=203.1 ų 0.773, -4.561, 0.015, 0.096 66.202, 0.396, 9.540, -27.8, 2.3s ID 22-10: * 9 6 154 P3221 2.36 3b 6c , vol=203.1 ų 0.303, -4.631, 0.009, 0.041 ID 23-12: * 9 6 154 P3221 2.36 3b 6c , vol=203.1 ų 0.897, -4.648, 0.001, 0.095 4.955, 0.997, 0.053, -0.5, 2.8s ID 24-13: * 9 6 154 P3221 2.36 3b 6c , vol=203.1 ų 0.773, -4.561, 0.015, 0.096 66.226, 0.396, 9.547, -27.8, 2.5s ID 25-14: * 9 6 154 P3221 2.36 3b 6c , vol=203.1 ų 0.688, -4.563, 0.013, 0.074 ID 26-15: * 9 6 154 P3221 2.36 3b 6c , vol=203.1 ų 0.561, -4.604, 0.002, 0.092 ID 27-16: * 9 6 154 P3221 2.36 3b 6c , vol=203.1 ų 0.897, -4.648, 0.001, 0.059 4.952, 0.997, 0.053, -0.5, 3.1s ID 28-17: * 9 6 154 P3221 2.36 3b 6c , vol=203.1 ų 0.321, -4.627, 0.009, 0.067 ID 29-18: * 9 6 154 P3221 2.36 3b 6c , vol=203.1 ų 0.321, -4.499, 0.023, 0.000 ID 30-19: * 9 6 154 P3221 2.36 3b 6c , vol=203.1 ų 0.897, -4.647, 0.001, 0.070 4.952, 0.997, 0.053, -0.5, 2.8s ID 31-20: * 9 6 154 P3221 2.36 3b 6c , vol=203.1 ų 0.898, -4.646, 0.001, 0.083 4.952, 0.997, 0.053, -0.5, 2.7s ID 32-21: * 9 6 154 P3221 2.36 3b 6c , vol=203.1 ų 0.897, -4.649, 0.001, 0.030 4.953, 0.997, 0.053, -0.5, 1.8s ID 33-22: * 9 6 154 P3221 2.36 3b 6c , vol=203.1 ų 0.303, -4.631, 0.009, 0.041 ID 34-23: * 9 6 154 P3221 2.36 3b 6c , vol=203.1 ų 0.311, -4.630, 0.010, 0.074 Metrics: Wr=4.9510, R2=0.9966, Chi2=0.0534, score=-0.4961, accepted=True, E=-4.6475, dE=0.0013 Early stop: excellent solution found. Final refinement results: Wr=4.9510, R2=0.9966, Chi2=0.0534 Best structure saved to 0510/cifs/Match_CaSi2_154.cif Accepted solution: spg=154, Wr=4.9510, R2=0.9966, Chi2=0.0534, score=-0.4961, E=-4.6475, dE=0.0013, Good fit found early: spg=154, R2=0.9966, Chi2=0.0534, dE_global=0.0013. Stopping search after pair 6/1175 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 45.8s 2) Structure inference: 4m 31.1s Total: 19m 16.9s Best solution: spg=154, Wr=4.9510, R2=0.9966, Chi2=0.0534, score=-0.4961, E=-4.6475, dE=0.0013, Return best result in spg=154. Best inferred-SG score observed: -0.4961