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Co3Ni3S8_166
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCo3Ni3S8
Crystal Systemtrigonal
Input SG166
Solved SG166
R20.9988
Chi20.0284
Rwp/Wr3.4439
Statusaccepted
Valid Structures11
Candidates122
Total Time17m 44.3s
Search Details
Phase 1 SGs160
Phase 2 Pairs79
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
10 2 25 289.7 0.0100 56 23 0.186 6.627 18.684 2.339 11 2 25 221.1 0.0208 56 17 0.189 5.720 16.523 2.339 12 2 25 236.3 0.0083 168 13 0.206 9.362 3.813 6.620 13 2 25 250.3 0.0531 56 8 0.207 3.307 32.345 2.339 14 2 25 189.5 0.0371 56 16 0.214 5.733 16.219 2.038 15 2 25 307.5 0.0080 84 23 0.215 16.219 5.733 3.307 16 2 25 242.3 0.0249 56 21 0.235 16.523 5.720 2.564 17 2 25 236.3 0.0083 252 13 0.253 6.620 3.813 9.362 18 2 25 250.3 0.0531 84 8 0.253 2.339 32.345 3.307 19 2 25 307.5 0.0080 140 23 0.278 16.219 3.307 5.733 20 1 58 436.0 0.0471 48 11 0.278 2.348 6.627 28.026 21 1 58 436.0 0.0471 48 11 0.278 6.627 2.348 28.026 22 2 25 221.1 0.0208 140 17 0.299 2.339 16.523 5.720 23 2 25 289.7 0.0100 168 23 0.323 2.339 18.684 6.627 24 2 25 189.5 0.0371 140 16 0.339 2.038 16.219 5.733 25 1 58 473.0 0.0141 144 14 0.346 18.755 6.614 3.813 26 1 58 473.0 0.0141 144 14 0.346 6.614 18.755 3.813 27 1 58 377.7 0.0119 222 13 0.347 32.439 5.733 2.031 28 1 58 377.7 0.0119 222 13 0.347 5.733 32.439 2.031 29 2 25 262.3 0.0434 56 30 0.362 5.733 16.206 2.823 30 2 25 242.3 0.0249 140 21 0.371 2.564 16.523 5.720 31 1 58 435.9 0.0187 222 11 0.413 32.411 5.733 2.346 32 1 58 435.9 0.0187 222 11 0.413 5.733 32.411 2.346 33 2 25 307.5 0.0080 448 23 0.497 5.733 3.307 16.219 34 2 25 287.9 0.0795 112 17 0.521 9.350 6.580 4.679 35 2 25 221.1 0.0208 448 17 0.535 2.339 5.720 16.523 36 1 58 362.3 0.0910 66 22 0.536 6.614 5.842 9.377 37 1 58 362.3 0.0910 66 22 0.536 5.842 6.614 9.377 38 1 58 436.0 0.0471 180 11 0.538 2.348 28.026 6.627 39 1 58 436.0 0.0471 180 11 0.538 28.026 2.348 6.627 40 1 58 478.0 0.0226 222 15 0.539 32.439 5.733 2.571 41 1 58 478.0 0.0226 222 15 0.539 5.733 32.439 2.571 42 2 25 289.7 0.0100 504 23 0.559 2.339 6.627 18.684 43 1 58 449.5 0.0669 78 21 0.561 6.614 7.248 9.377 44 1 58 449.5 0.0669 78 21 0.561 7.248 6.614 9.377 45 2 25 262.3 0.0434 140 30 0.573 2.823 16.206 5.733 46 1 58 436.0 0.0471 204 11 0.573 6.627 28.026 2.348 47 1 58 436.0 0.0471 204 11 0.573 28.026 6.627 2.348 48 1 58 449.5 0.0669 90 21 0.602 6.614 9.377 7.248 49 1 58 449.5 0.0669 90 21 0.602 9.377 6.614 7.248 50 1 58 362.3 0.0910 84 22 0.604 5.842 9.377 6.614 51 1 58 362.3 0.0910 84 22 0.604 9.377 5.842 6.614 52 2 25 189.5 0.0371 448 16 0.606 2.038 5.733 16.219 53 1 58 449.5 0.0669 96 21 0.622 7.248 9.377 6.614 54 1 58 449.5 0.0669 96 21 0.622 9.377 7.248 6.614 55 2 63 1418.2 0.0110 356 7 0.623 11.466 3.813 32.439 56 1 58 362.3 0.0910 90 22 0.625 6.614 9.377 5.842 57 1 58 362.3 0.0910 90 22 0.625 9.377 6.614 5.842 58 2 25 287.9 0.0795 168 17 0.638 4.679 9.350 6.580 59 2 63 1418.2 0.0110 388 7 0.651 3.813 11.466 32.439 60 2 25 242.3 0.0249 448 21 0.664 2.564 5.720 16.523 61 1 58 501.7 0.1017 66 24 0.687 6.614 5.973 12.697 62 1 58 501.7 0.1017 66 24 0.687 5.973 6.614 12.697 63 2 25 287.9 0.0795 252 17 0.782 4.679 6.580 9.350 64 2 25 250.3 0.0531 896 8 0.827 3.307 2.339 32.345 65 1 58 501.7 0.1017 102 24 0.854 5.973 12.697 6.614 66 1 58 501.7 0.1017 102 24 0.854 12.697 5.973 6.614 67 1 58 501.7 0.1017 108 24 0.878 6.614 12.697 5.973 68 1 58 501.7 0.1017 108 24 0.878 12.697 6.614 5.973 69 2 63 1418.2 0.0110 734 7 0.895 32.439 3.813 11.466 70 2 63 1418.2 0.0110 850 7 0.963 3.813 32.439 11.466 71 2 63 1418.2 0.0110 910 7 0.997 32.439 11.466 3.813 72 2 25 262.3 0.0434 448 30 1.024 2.823 5.733 16.206 73 2 63 1418.2 0.0110 994 7 1.042 11.466 32.439 3.813 74 2 63 1441.7 0.0465 416 13 1.599 13.229 5.811 18.755 75 2 63 1441.7 0.0465 448 13 1.659 5.811 13.229 18.755 76 2 63 1441.7 0.0465 506 13 1.763 18.755 5.811 13.229 77 2 63 1441.7 0.0465 558 13 1.852 5.811 18.755 13.229 78 2 63 1441.7 0.0465 682 13 2.047 18.755 13.229 5.811 79 2 63 1441.7 0.0465 702 13 2.077 13.229 18.755 5.811 [Pair 1/79] vol=613.9 ų, spg=166, dims= 6.620 16.173: 2 WP choices. WP #1: spg=166, count=4, dof=4, n_wps=5, wyckoff=[['9e'], ['6c', '3b'], ['18h', '6c']] ID 1-5: * 42 6 166 R-3m 4.95 9e 6c 3b 18h 6c , vol=613.9 ų 0.477, -4.678, 0.176, 0.092 ID 2-6: * 42 6 166 R-3m 4.95 9e 6c 3b 18h 6c , vol=613.9 ų 0.859, -4.617, 0.168, 0.081 58.628, 0.641, 8.240, -24.1, 8.5s [best-energy-ok] ID 3-10: * 42 6 166 R-3m 4.95 9e 6c 3b 18h 6c , vol=613.9 ų 0.761, -4.301, 0.199, 0.083 72.780, 0.446, 12.699, -31.0, 1.4s ID 4-11: * 42 6 166 R-3m 4.95 9e 6c 3b 18h 6c , vol=613.9 ų 0.976, -5.564, 0.001, 0.040 3.471, 0.999, 0.029, 0.1, 2.7s [best-energy-ok] ID 5-13: * 42 6 166 R-3m 4.95 9e 6c 3b 18h 6c , vol=613.9 ų 0.924, -4.964, 0.073, 0.097 13.429, 0.981, 0.432, -4.0, 3.5s ID 6-15: * 42 6 166 R-3m 4.95 9e 6c 3b 18h 6c , vol=613.9 ų 0.681, -4.595, 0.055, 0.096 ID 7-22: * 42 6 166 R-3m 4.95 9e 6c 3b 18h 6c , vol=613.9 ų 0.859, -4.617, 0.168, 0.074 58.654, 0.640, 8.248, -24.2, 2.2s ID 8-24: * 42 6 166 R-3m 4.95 9e 6c 3b 18h 6c , vol=613.9 ų 0.477, -4.678, 0.174, 0.094 ID 9-31: * 42 6 166 R-3m 4.95 9e 6c 3b 18h 6c , vol=613.9 ų 0.976, -5.563, 0.001, 0.079 3.444, 0.999, 0.028, 0.1, 2.9s [best-energy-ok] ID 10-38: * 42 6 166 R-3m 4.95 9e 6c 3b 18h 6c , vol=613.9 ų 0.751, -4.006, 0.251, 0.089 ID 11-41: * 42 6 166 R-3m 4.95 9e 6c 3b 18h 6c , vol=613.9 ų 0.481, -3.840, 0.180, 0.068 Metrics: Wr=3.4439, R2=0.9988, Chi2=0.0284, score=0.1149, accepted=True, E=-5.5635, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.4439, R2=0.9988, Chi2=0.0284 Best structure saved to 0510/cifs/Match_Co3Ni3S8_166.cif Accepted solution: spg=166, Wr=3.4439, R2=0.9988, Chi2=0.0284, score=0.1149, E=-5.5635, dE=0.0001, Good fit found early: spg=166, R2=0.9988, Chi2=0.0284, dE_global=0.0001. Stopping search after pair 1/79 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 49.4s 2) Structure inference: 2m 54.9s Total: 17m 44.3s Best solution: spg=166, Wr=3.4439, R2=0.9988, Chi2=0.0284, score=0.1149, E=-5.5635, dE=0.0001, Return best result in spg=166. Best inferred-SG score observed: 0.1149