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Mn3Ni4Sb_51
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaMn3Ni4Sb
Crystal Systemorthorhombic
Input SG51
Solved SG51
R20.9984
Chi20.0159
Rwp/Wr3.9562
Statusaccepted
Valid Structures10
Candidates66
Total Time32m 59.2s
Search Details
Phase 1 SGs86
Phase 2 Pairs51
Refined Structures7
Refine Failures3
Reached maximum structure limit and Stop further generation.
Log Preview
13 1 25 216.3 0.0004 128 25 0.090 4.379 5.739 8.606 14 2 13 216.5 0.0011 120 11 0.090 9.664 5.739 4.383 62.950 15 2 26 216.3 0.0004 185 25 0.108 5.739 4.379 8.606 16 1 10 216.5 0.0033 57 16 0.113 5.739 4.383 10.345 56.300 17 2 3 216.5 0.0008 224 13 0.113 4.383 5.739 9.664 62.950 18 1 4 216.4 0.0014 152 13 0.118 7.223 8.601 4.383 52.610 19 1 4 216.2 0.0019 136 12 0.122 4.383 8.595 5.739 89.970 20 1 64 865.1 0.0003 115 18 0.123 11.478 8.758 8.606 21 2 3 216.4 0.0014 280 13 0.160 7.223 8.601 4.383 52.610 22 2 13 216.5 0.0033 119 16 0.163 5.739 4.383 10.345 56.300 23 2 13 216.5 0.0033 119 16 0.163 10.345 4.383 5.739 56.300 24 1 39 865.1 0.0003 207 18 0.165 8.606 11.478 8.758 25 1 61 865.1 0.0003 216 18 0.168 8.606 11.478 8.758 26 1 61 865.1 0.0003 216 18 0.168 8.758 8.606 11.478 27 1 61 865.1 0.0003 216 18 0.168 11.478 8.758 8.606 28 1 12 866.0 0.0007 196 8 0.168 8.766 11.478 9.664 62.950 29 2 3 216.2 0.0019 264 12 0.171 4.383 8.595 5.739 89.970 30 1 39 865.1 0.0003 225 18 0.172 8.606 8.758 11.478 31 4 11 216.2 0.0019 268 12 0.172 4.383 8.595 5.739 89.970 32 4 11 216.4 0.0014 324 13 0.172 7.223 8.601 4.383 52.610 33 1 39 865.1 0.0005 213 19 0.215 5.739 17.203 8.762 34 2 3 216.5 0.0033 216 16 0.220 5.739 4.383 10.345 56.300 35 1 39 865.1 0.0005 267 19 0.240 5.739 8.762 17.203 36 1 47 217.5 0.0376 28 27 0.270 4.377 11.549 4.303 37 1 47 217.5 0.0376 28 27 0.270 11.549 4.377 4.303 38 1 57 376.5 0.0149 131 7 0.284 17.217 2.495 8.766 39 1 39 864.8 0.0008 238 20 0.297 4.381 17.198 11.478 40 1 12 866.0 0.0031 203 9 0.317 11.478 8.766 10.345 56.300 41 1 39 864.8 0.0008 274 20 0.319 4.381 11.478 17.198 42 1 57 376.5 0.0090 167 12 0.333 17.217 8.766 2.495 43 1 39 865.1 0.0019 231 13 0.334 17.203 8.762 5.739 44 1 39 865.1 0.0019 249 13 0.347 17.203 5.739 8.762 45 1 25 217.5 0.0376 64 27 0.408 4.377 11.549 4.303 46 1 47 217.5 0.0376 77 27 0.448 4.377 4.303 11.549 47 1 25 217.5 0.0376 176 27 0.677 4.377 4.303 11.549 48 1 12 869.9 0.0236 224 9 0.757 8.607 17.611 7.136 53.540 49 1 39 865.3 0.0267 230 13 0.952 4.303 22.937 8.766 50 1 39 870.4 0.0239 216 20 1.084 11.537 8.607 8.766 51 1 39 865.3 0.0267 314 13 1.112 4.303 8.766 22.937 [Pair 1/51] vol=216.3 ų, spg=47, dims= 5.739 8.606 4.379: 1 WP choices. WP #1: spg=47, count=4, dof=7, n_wps=9, wyckoff=[['2s', '2r', '2q'], ['2t', '2s', '2r', '2q'], ['1d', '1a']] [Pair 2/51] vol=216.3 ų, spg=47, dims= 8.606 5.739 4.379: 1 WP choices. WP #1: spg=47, count=4, dof=7, n_wps=9, wyckoff=[['2s', '2r', '2q'], ['2t', '2s', '2r', '2q'], ['1d', '1a']] [Pair 3/51] vol=216.3 ų, spg=47, dims= 4.379 8.606 5.739: 1 WP choices. WP #1: spg=47, count=4, dof=7, n_wps=9, wyckoff=[['2s', '2r', '2q'], ['2t', '2s', '2r', '2q'], ['1d', '1a']] [Pair 4/51] vol=216.3 ų, spg=47, dims= 8.606 4.379 5.739: 1 WP choices. WP #1: spg=47, count=4, dof=7, n_wps=9, wyckoff=[['2s', '2r', '2q'], ['2t', '2s', '2r', '2q'], ['1d', '1a']] [Pair 5/51] vol=216.5 ų, spg=10, dims= 4.383 5.739 9.664 62.950: 1 WP choices. WP #1: spg=10, count=1, dof=9, n_wps=9, wyckoff=[['2l', '2i', '1f', '1d'], ['4o', '2n', '2m'], ['1e', '1c']] ID 1-4: * 16 13 10 P2/m 8.00 2l 2i 1f 1d 4o 2n 2m 1e 1c , vol=216.5 ų 0.980, -6.725, 0.030, 0.086 8.245, 0.993, 0.069, -1.8, 44.6s [best-energy-ok] ID 2-5: * 16 13 10 P2/m 8.00 2l 2i 1f 1d 4o 2n 2m 1e 1c , vol=216.5 ų 0.977, -6.725, 0.029, 0.083 8.133, 0.993, 0.067, -1.8, 34.9s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 3-9: * 16 13 10 P2/m 8.00 2l 2i 1f 1d 4o 2n 2m 1e 1c , vol=216.5 ų 0.981, -6.725, 0.029, 0.089 [refine-failed] Refinement failed; continuing search without refined metrics. ID 4-32: * 16 13 10 P2/m 8.00 2l 2i 1f 1d 4o 2n 2m 1e 1c , vol=216.5 ų 0.982, -6.725, 0.030, 0.088 [refine-failed] Refinement failed; continuing search without refined metrics. ID 5-36: * 16 13 10 P2/m 8.00 2l 2i 1f 1d 4o 2n 2m 1e 1c , vol=216.5 ų 0.980, -6.723, 0.030, 0.082 [refine-failed] ID 6-37: * 16 13 10 P2/m 8.00 2l 2i 1f 1d 4o 2n 2m 1e 1c , vol=216.5 ų 0.975, -6.720, 0.029, 0.097 8.192, 0.993, 0.068, -1.8, 47.9s ID 7-40: * 16 13 10 P2/m 8.00 2l 2i 1f 1d 4o 2n 2m 1e 1c , vol=216.5 ų 0.965, -6.715, 0.028, 0.072 8.563, 0.992, 0.074, -2.0, 17.1s ID 8-51: * 16 13 10 P2/m 8.00 2l 2i 1f 1d 4o 2n 2m 1e 1c , vol=216.5 ų 0.979, -6.725, 0.029, 0.088 8.312, 0.993, 0.070, -1.8, 22.7s Metrics: Wr=8.1334, R2=0.9932, Chi2=0.0671, score=-1.7769, accepted=True, E=-6.7251, dE=0.0002 Final refinement results: Wr=8.1334, R2=0.9932, Chi2=0.0671 Best structure saved to 0510/cifs/Match_Mn3Ni4Sb_10.cif Accepted solution: spg=10, Wr=8.1334, R2=0.9932, Chi2=0.0671, score=-1.7769, E=-6.7251, dE=0.0002, Good fit found for spg=10, but skipping early stop because only 8 structures have been explored [Pair 6/51] vol=216.3 ų, spg=47, dims= 4.379 5.739 8.606: 1 WP choices. WP #1: spg=47, count=4, dof=7, n_wps=9, wyckoff=[['2s', '2r', '2q'], ['2t', '2s', '2r', '2q'], ['1d', '1a']] [Pair 7/51] vol=216.3 ų, spg=47, dims= 5.739 4.379 8.606: 1 WP choices. WP #1: spg=47, count=4, dof=7, n_wps=9, wyckoff=[['2s', '2r', '2q'], ['2t', '2s', '2r', '2q'], ['1d', '1a']] [Pair 8/51] vol=216.3 ų, spg=51, dims= 8.606 5.739 4.379: 2 WP choices. WP #1: spg=51, count=2, dof=8, n_wps=6, wyckoff=[['2f', '2e', '2e'], ['4k', '4k'], ['2f']] WP #2: spg=51, count=1, dof=5, n_wps=6, wyckoff=[['2f', '2e', '2a'], ['4k', '4h'], ['2b']] ID 9-2: * 16 8 51 Pmma 8.01 2f 2e 2a 4k 4h 2b , vol=216.3 ų 0.978, -6.878, 0.018, 0.073 4.587, 0.998, 0.021, -0.3, 4.4s [best-energy-ok] ID 10-3: * 16 8 51 Pmma 8.01 2f 2e 2a 4k 4h 2b , vol=216.3 ų 0.968, -6.879, 0.018, 0.093 3.956, 0.998, 0.016, -0.1, 7.1s [best-energy-ok] Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.9562, R2=0.9984, Chi2=0.0159, score=-0.0881, accepted=True, E=-6.8793, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.9562, R2=0.9984, Chi2=0.0159 Best structure saved to 0510/cifs/Match_Mn3Ni4Sb_51.cif Accepted solution: spg=51, Wr=3.9562, R2=0.9984, Chi2=0.0159, score=-0.0881, E=-6.8793, dE=0.0000, Good fit found early: spg=51, R2=0.9984, Chi2=0.0159, dE_global=0.0000. Stopping search after pair 8/51 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 00.3s 2) Structure inference: 24m 58.8s Total: 32m 59.2s Best solution: spg=51, Wr=3.9562, R2=0.9984, Chi2=0.0159, score=-0.0881, E=-6.8793, dE=0.0000, Return best result in spg=51. Best inferred-SG score observed: -0.0881