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S3SeTa10_99
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaS3SeTa10
Crystal Systemtetragonal
Input SG99
Solved SG99
R20.9865
Chi20.1764
Rwp/Wr11.5093
Statusbest_result
Valid Structures18
Candidates93
Total Time35m 15.2s
Search Details
Phase 1 SGs160
Phase 2 Pairs91
Refined Structures7
Refine Failures2
Reached maximum structure limit and Stop further generation.
Log Preview
55 1 71 1020.9 0.0287 148 25 1.583 5.489 22.193 8.381 56 1 71 1020.9 0.0287 148 25 1.583 22.193 5.489 8.381 57 1 71 909.7 0.0484 139 20 1.604 5.330 11.092 15.387 58 1 71 909.7 0.0484 139 20 1.604 11.092 5.330 15.387 59 1 63 1110.3 0.0293 158 22 1.618 21.285 11.092 4.703 60 1 63 997.8 0.0676 112 18 1.638 12.170 7.392 11.092 61 1 71 1020.9 0.0287 162 25 1.656 8.381 5.489 22.193 62 1 71 1020.9 0.0287 162 25 1.656 5.489 8.381 22.193 63 1 63 1093.5 0.0279 178 23 1.706 7.392 23.521 6.290 64 1 63 997.8 0.0676 122 18 1.710 7.392 12.170 11.092 65 1 63 1110.3 0.0293 178 22 1.717 11.092 21.285 4.703 66 1 44 626.3 0.1066 118 21 1.720 4.789 11.790 11.092 67 1 44 626.3 0.1066 118 21 1.720 4.789 11.092 11.790 68 1 44 626.3 0.1066 118 21 1.720 11.790 4.789 11.092 69 1 44 626.3 0.1066 118 21 1.720 11.092 4.789 11.790 70 1 60 1003.9 0.0342 190 21 1.755 8.390 8.811 13.580 71 1 63 1020.9 0.0578 134 21 1.832 22.193 5.489 8.381 72 1 71 986.0 0.0642 130 22 1.891 14.270 11.479 6.019 73 1 71 986.0 0.0642 130 22 1.891 11.479 14.270 6.019 74 1 60 1093.5 0.0211 230 28 1.907 6.290 7.392 23.521 75 1 71 986.0 0.0642 135 22 1.927 14.270 6.019 11.479 76 1 71 986.0 0.0642 135 22 1.927 6.019 14.270 11.479 77 1 60 997.8 0.0264 202 30 1.930 7.392 11.092 12.170 78 1 71 986.0 0.0642 138 22 1.948 6.019 11.479 14.270 79 1 71 986.0 0.0642 138 22 1.948 11.479 6.019 14.270 80 1 17 626.3 0.1066 156 21 1.978 4.789 11.790 11.092 81 1 17 626.3 0.1066 156 21 1.978 4.789 11.092 11.790 82 1 60 1110.3 0.0293 238 22 1.985 21.285 11.092 4.703 83 1 63 1020.9 0.0578 168 21 2.051 5.489 22.193 8.381 84 1 60 1113.1 0.0239 224 30 2.062 21.250 4.722 11.092 85 1 17 626.3 0.1066 170 21 2.065 11.790 11.092 4.789 86 1 60 1110.3 0.0293 258 22 2.067 11.092 21.285 4.703 87 1 63 1110.3 0.0824 130 19 2.068 21.285 4.703 11.092 88 1 60 1093.5 0.0279 262 23 2.070 7.392 23.521 6.290 89 1 60 1113.1 0.0302 224 30 2.265 11.092 4.722 21.250 90 2 186 984.1 0.0449 330 29 2.980 12.844 6.888 91 2 186 1025.5 0.0616 519 27 4.182 8.286 17.246 [Pair 1/91] vol=492.5 ų, spg=51, dims= 22.168 4.714 4.713: 1 WP choices. WP #1: spg=51, count=1, dof=10, n_wps=8, wyckoff=[['4h', '2a'], ['2f'], ['8l', '4k', '4j', '2e', '2c']] [Pair 2/91] vol=492.5 ų, spg=51, dims= 4.714 22.168 4.713: 1 WP choices. WP #1: spg=51, count=1, dof=10, n_wps=8, wyckoff=[['4h', '2a'], ['2f'], ['8l', '4k', '4j', '2e', '2c']] [Pair 3/91] vol=492.5 ų, spg=51, dims= 4.714 4.713 22.168: 1 WP choices. WP #1: spg=51, count=1, dof=10, n_wps=8, wyckoff=[['4h', '2a'], ['2f'], ['8l', '4k', '4j', '2e', '2c']] [Pair 4/91] vol=492.5 ų, spg=17, dims= 4.714 4.713 22.168: 1 WP choices. WP #1: spg=17, count=2, dof=18, n_wps=10, wyckoff=[['2d', '2d', '2c'], ['2b'], ['4e', '4e', '4e', '4e', '2d', '2a']] ID 1-25: * 28 21 17 P2221 13.38 2d 2d 2c 2b 4e 4e 4e 4e 2d 2a , vol=492.5 ų 0.787, -6.959, 0.281, 0.367 62.920, 0.598, 5.272, -25.3, 43.1s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 2-139: * 28 21 17 P2221 13.38 2d 2d 2c 2b 4e 4e 4e 4e 2d 2a , vol=492.5 ų 0.801, -6.894, 0.110, 0.441 [refine-failed] Metrics: Wr=62.9200, R2=0.5975, Chi2=5.2725, score=-25.3262, accepted=False, E=-6.9593, dE=0.0000 Final refinement results: Wr=62.9200, R2=0.5975, Chi2=5.2725 Best structure saved to 0510/cifs/Match_S3SeTa10_17.cif [Pair 5/91] vol=246.3 ų, spg=115, dims= 3.334 22.162: 1 WP choices. WP #1: spg=115, count=1, dof=6, n_wps=6, wyckoff=[['2g', '1d'], ['1c'], ['4k', '4j', '2g']] ID 3-81: * 14 8 115 P-4m2 13.38 2g 1d 1c 4k 4j 2g , vol=246.3 ų 0.253, -3.091, 0.214, 0.362 [Pair 6/91] vol=492.5 ų, spg=17, dims= 4.714 22.168 4.713: 1 WP choices. WP #1: spg=17, count=2, dof=18, n_wps=10, wyckoff=[['2d', '2d', '2c'], ['2b'], ['4e', '4e', '4e', '4e', '2d', '2a']] ID 4-22: * 28 21 17 P2221 13.38 2d 2d 2c 2b 4e 4e 4e 4e 2d 2a , vol=492.5 ų 0.438, -9.288, 0.089, 0.074 ID 5-33: * 28 21 17 P2221 13.38 2d 2d 2c 2b 4e 4e 4e 4e 2d 2a , vol=492.5 ų 0.440, -9.307, 0.069, 0.081 ID 6-44: * 28 21 17 P2221 13.38 2d 2d 2c 2b 4e 4e 4e 4e 2d 2a , vol=492.5 ų 0.913, -9.577, 0.123, 0.031 21.853, 0.951, 0.636, -7.4, 26.9s [best-energy-ok] ID 7-94: * 28 21 17 P2221 13.38 2d 2d 2c 2b 4e 4e 4e 4e 2d 2a , vol=492.5 ų 0.541, -9.419, 0.076, 0.082 ID 8-106: * 28 21 17 P2221 13.38 2d 2d 2c 2b 4e 4e 4e 4e 2d 2a , vol=492.5 ų 0.689, -9.411, 0.019, 0.052 ID 9-175: * 28 21 17 P2221 13.38 2d 2d 2c 2b 4e 4e 4e 4e 2d 2a , vol=492.5 ų 0.453, -9.528, 0.111, 0.048 ID 10-194: * 28 21 17 P2221 13.38 2d 2d 2c 2b 4e 4e 4e 4e 2d 2a , vol=492.5 ų 0.707, -9.486, 0.096, 0.092 76.018, 0.413, 7.696, -31.3, 42.8s ID 11-203: * 28 21 17 P2221 13.38 2d 2d 2c 2b 4e 4e 4e 4e 2d 2a , vol=492.5 ų 0.739, -9.378, 0.118, 0.077 82.716, 0.304, 9.112, -34.5, 2.7s ID 12-216: * 28 21 17 P2221 13.38 2d 2d 2c 2b 4e 4e 4e 4e 2d 2a , vol=492.5 ų 0.345, -9.055, 0.107, 0.068 Metrics: Wr=21.8530, R2=0.9515, Chi2=0.6360, score=-7.4412, accepted=False, E=-9.5775, dE=0.0000 Final refinement results: Wr=21.8530, R2=0.9515, Chi2=0.6360 Best structure saved to 0510/cifs/Match_S3SeTa10_17.cif [Pair 7/91] vol=246.3 ų, spg=99, dims= 3.334 22.162: 1 WP choices. WP #1: spg=99, count=1, dof=14, n_wps=14, wyckoff=[['1b', '1a', '1a'], ['1b'], ['1b', '1b', '1b', '1b', '1b', '1a', '1a', '1a', '1a', '1a']] ID 13-119: * 14 16 99 P4mm 13.38 1b 1a 1a 1b 1b 1b 1b 1b 1b 1a 1a 1a 1a 1a , vol=246.3 ų 0.743, -9.537, 0.054, 0.095 75.065, 0.427, 7.504, -30.9, 8.8s [best-energy-ok] ID 14-163: * 14 16 99 P4mm 13.38 1b 1a 1a 1b 1b 1b 1b 1b 1b 1a 1a 1a 1a 1a , vol=246.3 ų 0.975, -9.981, 0.028, 0.098 11.509, 0.987, 0.176, -3.2, 3.4s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 15-184: * 14 16 99 P4mm 13.38 1b 1a 1a 1b 1b 1b 1b 1b 1b 1a 1a 1a 1a 1a , vol=246.3 ų 0.866, -9.870, 0.002, 0.098 [refine-failed] ID 16-191: * 14 16 99 P4mm 13.38 1b 1a 1a 1b 1b 1b 1b 1b 1b 1a 1a 1a 1a 1a , vol=246.3 ų 0.566, -9.767, 0.031, 0.064 ID 17-202: * 14 16 99 P4mm 13.38 1b 1a 1a 1b 1b 1b 1b 1b 1b 1a 1a 1a 1a 1a , vol=246.3 ų 0.637, -8.435, 0.188, 0.095 ID 18-275: * 14 16 99 P4mm 13.38 1b 1a 1a 1b 1b 1b 1b 1b 1b 1a 1a 1a 1a 1a , vol=246.3 ų 0.730, -9.885, 0.043, 0.098 79.801, 0.353, 8.481, -33.1, 8.5s Metrics: Wr=11.5093, R2=0.9865, Chi2=0.1764, score=-3.1592, accepted=False, E=-9.9815, dE=0.0000 Final refinement results: Wr=11.5093, R2=0.9865, Chi2=0.1764 Best structure saved to 0510/cifs/Match_S3SeTa10_99.cif Excellent r2 fit (not strictly accepted: R2=0.9865, Chi2=0.1764, dE_global=0.0000) for spg=99. Will finish remaining WPs for pair 7, then stop. Stopping after pair 7/91 (excellent r2 fit found; all WPs for this pair have been explored). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 11.6s 2) Structure inference: 23m 03.6s Total: 35m 15.2s No acceptance; return best result in spg=99 Best inferred-SG score observed: -3.1592