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I7Te_129
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaI7Te
Crystal Systemtetragonal
Input SG129
Solved SG129
R20.9984
Chi20.0218
Rwp/Wr3.923
Statusaccepted
Valid Structures15
Candidates91
Total Time10m 39.5s
Search Details
Phase 1 SGs36
Phase 2 Pairs67
Refined Structures15
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
2 1 59 965.4 0.0005 54 20 0.052 12.742 12.731 5.951 3 2 47 965.4 0.0005 74 20 0.061 12.742 12.731 5.951 4 2 115 966.2 0.0012 69 13 0.067 12.742 5.951 5 2 47 965.4 0.0005 130 20 0.081 12.742 5.951 12.731 6 2 47 965.4 0.0005 144 20 0.086 5.951 12.742 12.731 7 2 25 965.4 0.0005 162 20 0.091 12.742 12.731 5.951 8 2 25 965.4 0.0005 274 20 0.118 5.951 12.742 12.731 9 2 47 965.1 0.0055 62 26 0.164 25.435 6.373 5.954 10 2 47 965.1 0.0055 70 26 0.175 25.435 5.954 6.373 11 1 59 1450.6 0.0076 61 19 0.196 12.718 19.158 5.954 12 1 59 1450.6 0.0076 61 19 0.196 19.158 12.718 5.954 13 2 47 965.1 0.0055 100 26 0.209 6.373 25.435 5.954 14 1 47 1450.6 0.0065 64 25 0.215 19.158 12.718 5.954 15 2 47 965.1 0.0055 110 26 0.219 5.954 25.435 6.373 16 1 59 1319.7 0.0062 91 24 0.236 8.702 11.902 12.742 17 1 59 1319.7 0.0062 91 24 0.236 11.902 8.702 12.742 18 1 47 1450.6 0.0065 78 25 0.238 12.718 19.158 5.954 19 1 47 1319.7 0.0059 86 29 0.246 12.742 11.902 8.702 20 1 47 1319.7 0.0059 88 29 0.249 11.902 12.742 8.702 21 1 14 1259.5 0.0032 304 14 0.251 6.817 25.435 7.772 69.160 22 1 47 1319.7 0.0059 104 29 0.271 12.742 8.702 11.902 23 1 14 1259.5 0.0032 304 17 0.275 7.772 25.435 6.817 69.160 24 1 47 1450.6 0.0065 106 25 0.277 19.158 5.954 12.718 25 1 47 1319.7 0.0059 112 29 0.281 8.702 12.742 11.902 26 1 47 1319.7 0.0059 112 29 0.281 11.902 8.702 12.742 27 1 47 1319.7 0.0059 118 29 0.288 8.702 11.902 12.742 28 1 14 1093.3 0.0071 264 13 0.289 7.399 12.718 14.438 53.580 29 1 14 1471.8 0.0039 376 11 0.290 6.325 33.830 8.068 58.480 30 2 47 1049.8 0.0153 90 23 0.294 14.654 10.130 7.072 31 2 25 965.1 0.0055 202 26 0.297 6.373 25.435 5.954 32 1 57 1319.7 0.0074 143 21 0.297 12.742 11.902 8.702 33 1 25 1450.6 0.0065 122 25 0.297 12.718 19.158 5.954 34 1 59 1049.8 0.0242 81 19 0.306 7.072 14.654 10.130 35 1 59 1049.8 0.0242 81 19 0.306 14.654 7.072 10.130 36 2 47 1049.8 0.0153 98 23 0.307 10.130 14.654 7.072 37 2 25 965.1 0.0055 218 26 0.308 5.954 25.435 6.373 38 1 47 1450.6 0.0065 134 25 0.312 5.954 19.158 12.718 39 1 25 1319.7 0.0059 142 29 0.316 11.902 12.742 8.702 40 1 14 1471.8 0.0039 376 14 0.324 8.068 33.830 6.325 58.480 41 2 47 1049.8 0.0153 114 23 0.331 14.654 7.072 10.130 42 2 47 965.1 0.0055 260 26 0.337 6.373 5.954 25.435 43 2 47 965.1 0.0055 262 26 0.338 5.954 6.373 25.435 44 1 47 1450.6 0.0065 162 25 0.343 12.718 5.954 19.158 45 1 25 1319.7 0.0059 172 29 0.348 8.702 12.742 11.902 46 2 47 1049.8 0.0153 128 23 0.350 7.072 14.654 10.130 47 1 47 1450.6 0.0065 176 25 0.357 5.954 12.718 19.158 48 1 25 1319.7 0.0059 182 29 0.358 8.702 11.902 12.742 49 1 25 1450.6 0.0065 192 25 0.373 5.954 19.158 12.718 50 2 47 1049.8 0.0153 154 23 0.384 10.130 7.072 14.654 51 1 29 1319.7 0.0074 248 21 0.392 11.902 12.742 8.702 52 2 47 1049.8 0.0153 160 23 0.392 7.072 10.130 14.654 53 1 17 1319.7 0.0059 218 29 0.392 8.702 12.742 11.902 54 1 17 1319.7 0.0059 218 29 0.392 8.702 11.902 12.742 55 1 17 1319.7 0.0059 230 29 0.402 11.902 12.742 8.702 56 1 17 1450.6 0.0065 236 25 0.414 5.954 19.158 12.718 57 1 19 1319.7 0.0059 248 29 0.418 8.702 11.902 12.742 58 1 17 1450.6 0.0071 236 24 0.420 5.954 12.718 19.158 59 1 25 1450.6 0.0065 262 25 0.436 5.954 12.718 19.158 60 2 25 1049.8 0.0153 202 23 0.440 10.130 14.654 7.072 61 1 17 1049.8 0.0153 214 23 0.453 7.072 10.130 14.654 62 1 17 1049.8 0.0153 214 23 0.453 7.072 14.654 10.130 63 2 25 965.1 0.0055 484 26 0.459 5.954 6.373 25.435 64 1 17 1049.8 0.0153 226 23 0.466 10.130 14.654 7.072 65 1 19 1049.8 0.0153 248 23 0.488 10.130 14.654 7.072 66 2 25 1049.8 0.0153 250 23 0.490 7.072 14.654 10.130 67 2 25 1049.8 0.0153 306 23 0.542 7.072 10.130 14.654 [Pair 1/67] vol=966.2 ų, spg=129, dims= 12.742 5.951: 1 WP choices. WP #1: spg=129, count=1, dof=5, n_wps=4, wyckoff=[['8i', '4f', '2c'], ['2c']] ID 1-7: * 16 7 129 P4/nmm 3.49 8i 4f 2c 2c , vol=966.2 ų 0.977, -1.838, 0.004, 0.164 4.073, 0.998, 0.024, -0.1, 13.8s [best-energy-ok] ID 2-8: * 16 7 129 P4/nmm 3.49 8i 4f 2c 2c , vol=966.2 ų 0.863, -1.846, 0.004, 0.207 54.292, 0.692, 4.184, -21.5, 6.5s ID 3-9: * 16 7 129 P4/nmm 3.49 8i 4f 2c 2c , vol=966.2 ų 0.837, -1.584, 0.002, 0.080 55.884, 0.673, 4.433, -22.2, 9.6s ID 4-10: * 16 7 129 P4/nmm 3.49 8i 4f 2c 2c , vol=966.2 ų 0.982, -1.828, 0.004, 0.095 4.075, 0.998, 0.024, -0.1, 5.6s ID 5-12: * 16 7 129 P4/nmm 3.49 8i 4f 2c 2c , vol=966.2 ų 0.895, -1.845, 0.003, 0.077 3.932, 0.998, 0.022, -0.1, 6.6s [best-energy-ok] ID 6-13: * 16 7 129 P4/nmm 3.49 8i 4f 2c 2c , vol=966.2 ų 0.889, -1.846, 0.002, 0.077 4.081, 0.998, 0.024, -0.1, 6.8s ID 7-15: * 16 7 129 P4/nmm 3.49 8i 4f 2c 2c , vol=966.2 ų 0.939, -1.570, 0.001, 0.085 4.282, 0.998, 0.026, -0.2, 4.9s ID 8-17: * 16 7 129 P4/nmm 3.49 8i 4f 2c 2c , vol=966.2 ų 0.989, -1.832, 0.004, 0.097 3.923, 0.998, 0.022, -0.1, 7.5s [best-energy-ok] ID 9-18: * 16 7 129 P4/nmm 3.49 8i 4f 2c 2c , vol=966.2 ų 0.936, -1.571, 0.001, 0.079 4.236, 0.998, 0.025, -0.2, 5.7s ID 10-22: * 16 7 129 P4/nmm 3.49 8i 4f 2c 2c , vol=966.2 ų 0.906, -1.845, 0.002, 0.100 3.929, 0.998, 0.022, -0.1, 6.7s ID 11-23: * 16 7 129 P4/nmm 3.49 8i 4f 2c 2c , vol=966.2 ų 0.989, -1.833, 0.003, 0.099 3.923, 0.998, 0.022, -0.1, 7.2s [best-energy-ok] ID 12-24: * 16 7 129 P4/nmm 3.49 8i 4f 2c 2c , vol=966.2 ų 0.987, -1.830, 0.004, 0.052 3.923, 0.998, 0.022, -0.1, 6.7s [best-energy-ok] ID 13-25: * 16 7 129 P4/nmm 3.49 8i 4f 2c 2c , vol=966.2 ų 0.969, -1.824, 0.005, 0.083 4.296, 0.998, 0.026, -0.2, 5.5s ID 14-29: * 16 7 129 P4/nmm 3.49 8i 4f 2c 2c , vol=966.2 ų 0.872, -1.847, 0.001, 0.098 53.484, 0.701, 4.060, -21.2, 4.4s ID 15-32: * 16 7 129 P4/nmm 3.49 8i 4f 2c 2c , vol=966.2 ų 0.981, -1.837, 0.004, 0.091 4.074, 0.998, 0.024, -0.1, 7.8s Metrics: Wr=3.9230, R2=0.9984, Chi2=0.0218, score=-0.0760, accepted=True, E=-1.8296, dE=0.0170 Early stop: excellent solution found. Final refinement results: Wr=3.9230, R2=0.9984, Chi2=0.0218 Best structure saved to 0510/cifs/Match_I7Te_129.cif Accepted solution: spg=129, Wr=3.9230, R2=0.9984, Chi2=0.0218, score=-0.0760, E=-1.8296, dE=0.0170, Good fit found early: spg=129, R2=0.9984, Chi2=0.0218, dE_global=0.0170. Stopping search after pair 1/67 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 04.1s 2) Structure inference: 3m 35.4s Total: 10m 39.5s Best solution: spg=129, Wr=3.9230, R2=0.9984, Chi2=0.0218, score=-0.0760, E=-1.8296, dE=0.0170, Return best result in spg=129. Best inferred-SG score observed: -0.0760