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In4SbTe3_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaIn4SbTe3
Crystal Systemtetragonal
Input SG139
Solved SG25
R20.9994
Chi20.0227
Rwp/Wr2.3858
Statusaccepted
Valid Structures38
Candidates306
Total Time10m 11.2s
Search Details
Phase 1 SGs160
Phase 2 Pairs126
Refined Structures30
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
94 1 114 566.3 0.1479 30 26 1.972 12.468 3.643 95 2 26 514.5 0.1003 168 7 2.073 18.611 6.280 4.403 96 6 65 514.5 0.1003 168 7 2.073 18.611 6.280 4.403 97 2 51 514.5 0.1003 178 7 2.134 6.280 4.403 18.611 98 2 51 514.5 0.1003 186 7 2.182 4.403 6.280 18.611 99 2 59 514.5 0.1003 190 7 2.205 6.280 4.403 18.611 100 2 59 514.5 0.1003 194 7 2.228 4.403 6.280 18.611 101 6 123 346.2 0.0426 191 23 2.230 4.408 17.819 102 6 65 514.5 0.1003 204 7 2.285 4.403 18.611 6.280 103 1 141 1306.1 0.1545 24 18 2.286 8.816 16.805 104 2 99 346.2 0.0426 204 23 2.305 4.408 17.819 105 6 65 514.5 0.1003 216 7 2.351 6.280 18.611 4.403 106 1 129 659.3 0.0599 136 16 2.504 4.441 33.426 107 2 140 1371.5 0.0705 72 13 2.545 13.939 7.059 108 6 123 304.4 0.0799 169 24 2.581 4.403 15.703 109 2 99 304.4 0.0799 180 24 2.664 4.403 15.703 110 2 107 692.2 0.0458 176 17 2.697 6.234 17.814 111 1 25 514.5 0.1003 288 7 2.715 4.403 6.280 18.611 112 7 38 514.5 0.1003 310 7 2.816 18.611 6.280 4.403 113 1 91 1296.0 0.0210 150 23 2.880 18.917 3.622 114 2 140 1304.4 0.1625 58 11 2.881 9.856 13.427 115 7 38 514.5 0.1003 346 7 2.975 6.280 18.611 4.403 116 2 26 514.5 0.1003 364 7 3.052 4.403 18.611 6.280 117 2 26 514.5 0.1003 364 7 3.052 4.403 6.280 18.611 118 7 38 514.5 0.1003 380 7 3.118 18.611 4.403 6.280 119 7 38 514.5 0.1003 422 7 3.286 4.403 18.611 6.280 120 1 25 781.6 0.1074 176 11 3.291 14.066 12.562 4.423 121 1 91 1287.1 0.0435 106 27 3.490 6.635 29.236 122 2 140 1134.0 0.1357 79 17 3.573 15.893 4.490 123 1 25 781.6 0.1074 308 11 4.354 4.423 14.066 12.562 124 1 25 781.6 0.1074 316 11 4.410 4.423 12.562 14.066 125 7 38 514.5 0.1003 836 7 4.625 6.280 4.403 18.611 126 7 38 514.5 0.1003 842 7 4.642 4.403 6.280 18.611 [Pair 1/126] vol=243.5 ų, spg=47, dims= 6.220 6.280 6.234: 3 WP choices. WP #1: spg=47, count=1, dof=3, n_wps=5, wyckoff=[['2t', '2r'], ['1h'], ['2q', '1b']] ID 1-4: * 8 6 47 Pmmm 6.57 2t 2r 1h 2q 1b , vol=243.5 ų 0.827, -1.537, 0.136, 0.081 65.896, 0.555, 17.322, -29.0, 8.6s [best-energy-ok] ID 2-14: * 8 6 47 Pmmm 6.57 2t 2r 1h 2q 1b , vol=243.5 ų 0.826, -1.536, 0.137, 0.263 65.855, 0.556, 17.301, -29.0, 2.9s [best-energy-ok] Metrics: Wr=65.8553, R2=0.5558, Chi2=17.3008, score=-28.9687, accepted=False, E=-1.5364, dE=0.0006 Final refinement results: Wr=65.8553, R2=0.5558, Chi2=17.3008 Best structure saved to 0510/cifs/Match_In4SbTe3_47.cif WP #2: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2r', '1c', '1a'], ['1f'], ['2s', '1h']] ID 3-3: * 8 5 47 Pmmm 6.57 2r 1c 1a 1f 2s 1h , vol=243.5 ų 0.625, -2.978, 0.003, 0.085 ID 4-4: * 8 5 47 Pmmm 6.57 2r 1c 1a 1f 2s 1h , vol=243.5 ų 0.625, -2.977, 0.004, 0.222 ID 5-5: * 8 5 47 Pmmm 6.57 2r 1c 1a 1f 2s 1h , vol=243.5 ų 0.620, -2.966, 0.000, 0.438 ID 6-8: * 8 5 47 Pmmm 6.57 2r 1c 1a 1f 2s 1h , vol=243.5 ų 0.625, -2.978, 0.003, 0.085 ID 7-11: * 8 5 47 Pmmm 6.57 2r 1c 1a 1f 2s 1h , vol=243.5 ų 0.625, -2.977, 0.004, 0.222 WP #3: spg=47, count=7, dof=2, n_wps=6, wyckoff=[['2s', '1g', '1e'], ['1a'], ['2t', '1c']] ID 8-3: * 8 5 47 Pmmm 6.57 2s 1g 1e 1a 2t 1c , vol=243.5 ų 0.704, -3.145, 0.000, 0.091 75.120, 0.422, 22.511, -33.9, 5.5s [best-energy-ok] ID 9-4: * 8 5 47 Pmmm 6.57 2s 1g 1e 1a 2t 1c , vol=243.5 ų 0.703, -3.146, 0.001, 0.096 74.963, 0.424, 22.417, -33.8, 4.4s [best-energy-ok] ID 10-5: * 8 5 47 Pmmm 6.57 2s 1g 1e 1a 2t 1c , vol=243.5 ų 0.705, -3.148, 0.000, 0.096 74.974, 0.424, 22.424, -33.8, 4.5s ID 11-8: * 8 5 47 Pmmm 6.57 2s 1g 1e 1a 2t 1c , vol=243.5 ų 0.704, -3.145, 0.000, 0.091 75.120, 0.422, 22.511, -33.9, 5.6s ID 12-11: * 8 5 47 Pmmm 6.57 2s 1g 1e 1a 2t 1c , vol=243.5 ų 0.703, -3.146, 0.001, 0.096 74.963, 0.424, 22.417, -33.8, 4.4s Metrics: Wr=74.9627, R2=0.4244, Chi2=22.4169, score=-33.8319, accepted=False, E=-3.1463, dE=0.0017 [Pair 2/126] vol=243.5 ų, spg=25, dims= 6.220 6.280 6.234: 4 WP choices. WP #1: spg=25, count=1, dof=8, n_wps=8, wyckoff=[['1d', '1c', '1b', '1a'], ['1d'], ['1c', '1b', '1a']] ID 13-2: * 8 11 25 Pmm2 6.57 1d 1c 1b 1a 1d 1c 1b 1a , vol=243.5 ų 0.994, -3.280, 0.000, 0.092 2.412, 0.999, 0.023, 0.5, 3.8s [best-energy-ok] ID 14-5: * 8 11 25 Pmm2 6.57 1d 1c 1b 1a 1d 1c 1b 1a , vol=243.5 ų 0.995, -3.281, 0.000, 0.091 2.386, 0.999, 0.023, 0.5, 3.4s [best-energy-ok] ID 15-6: * 8 11 25 Pmm2 6.57 1d 1c 1b 1a 1d 1c 1b 1a , vol=243.5 ų 0.992, -3.177, 0.005, 0.096 2.417, 0.999, 0.023, 0.5, 3.9s ID 16-8: * 8 11 25 Pmm2 6.57 1d 1c 1b 1a 1d 1c 1b 1a , vol=243.5 ų 0.672, -3.190, 0.001, 0.085 ID 17-9: * 8 11 25 Pmm2 6.57 1d 1c 1b 1a 1d 1c 1b 1a , vol=243.5 ų 0.936, -3.034, 0.008, 0.089 3.049, 0.999, 0.037, 0.3, 3.7s ID 18-12: * 8 11 25 Pmm2 6.57 1d 1c 1b 1a 1d 1c 1b 1a , vol=243.5 ų 0.994, -3.174, 0.005, 0.099 2.653, 0.999, 0.028, 0.4, 3.6s ID 19-13: * 8 11 25 Pmm2 6.57 1d 1c 1b 1a 1d 1c 1b 1a , vol=243.5 ų 0.994, -3.280, 0.001, 0.087 2.482, 0.999, 0.025, 0.5, 4.3s ID 20-14: * 8 11 25 Pmm2 6.57 1d 1c 1b 1a 1d 1c 1b 1a , vol=243.5 ų 0.672, -3.191, 0.001, 0.100 ID 21-15: * 8 11 25 Pmm2 6.57 1d 1c 1b 1a 1d 1c 1b 1a , vol=243.5 ų 0.994, -3.178, 0.004, 0.084 2.404, 0.999, 0.023, 0.5, 3.6s ID 22-18: * 8 11 25 Pmm2 6.57 1d 1c 1b 1a 1d 1c 1b 1a , vol=243.5 ų 0.989, -3.126, 0.005, 0.086 2.374, 0.999, 0.022, 0.5, 3.6s ID 23-19: * 8 11 25 Pmm2 6.57 1d 1c 1b 1a 1d 1c 1b 1a , vol=243.5 ų 0.994, -3.127, 0.005, 0.095 2.395, 0.999, 0.023, 0.5, 4.2s ID 24-20: * 8 11 25 Pmm2 6.57 1d 1c 1b 1a 1d 1c 1b 1a , vol=243.5 ų 0.995, -3.128, 0.005, 0.070 2.380, 0.999, 0.023, 0.5, 4.9s ID 25-21: * 8 11 25 Pmm2 6.57 1d 1c 1b 1a 1d 1c 1b 1a , vol=243.5 ų 0.994, -3.128, 0.005, 0.065 2.532, 0.999, 0.026, 0.5, 4.3s ID 26-23: * 8 11 25 Pmm2 6.57 1d 1c 1b 1a 1d 1c 1b 1a , vol=243.5 ų 0.994, -3.280, 0.001, 0.099 2.401, 0.999, 0.023, 0.5, 3.4s ID 27-24: * 8 11 25 Pmm2 6.57 1d 1c 1b 1a 1d 1c 1b 1a , vol=243.5 ų 0.992, -3.172, 0.003, 0.076 2.511, 0.999, 0.025, 0.5, 3.9s ID 28-27: * 8 11 25 Pmm2 6.57 1d 1c 1b 1a 1d 1c 1b 1a , vol=243.5 ų 0.994, -3.215, 0.006, 0.067 2.393, 0.999, 0.023, 0.5, 4.0s ID 29-29: * 8 11 25 Pmm2 6.57 1d 1c 1b 1a 1d 1c 1b 1a , vol=243.5 ų 0.994, -3.175, 0.005, 0.079 2.390, 0.999, 0.023, 0.5, 4.0s ID 30-32: * 8 11 25 Pmm2 6.57 1d 1c 1b 1a 1d 1c 1b 1a , vol=243.5 ų 0.994, -3.172, 0.003, 0.098 2.381, 0.999, 0.023, 0.5, 3.6s ID 31-33: * 8 11 25 Pmm2 6.57 1d 1c 1b 1a 1d 1c 1b 1a , vol=243.5 ų 0.994, -3.173, 0.003, 0.093 2.389, 0.999, 0.023, 0.5, 3.8s ID 32-36: * 8 11 25 Pmm2 6.57 1d 1c 1b 1a 1d 1c 1b 1a , vol=243.5 ų 0.689, -3.190, 0.001, 0.094 ID 33-37: * 8 11 25 Pmm2 6.57 1d 1c 1b 1a 1d 1c 1b 1a , vol=243.5 ų 0.993, -3.173, 0.004, 0.086 2.392, 0.999, 0.023, 0.5, 4.2s ID 34-38: * 8 11 25 Pmm2 6.57 1d 1c 1b 1a 1d 1c 1b 1a , vol=243.5 ų 0.707, -3.194, 0.000, 0.092 73.089, 0.453, 21.310, -32.8, 7.6s ID 35-41: * 8 11 25 Pmm2 6.57 1d 1c 1b 1a 1d 1c 1b 1a , vol=243.5 ų 0.994, -3.175, 0.003, 0.089 2.391, 0.999, 0.023, 0.5, 4.2s ID 36-42: * 8 11 25 Pmm2 6.57 1d 1c 1b 1a 1d 1c 1b 1a , vol=243.5 ų 0.994, -3.279, 0.001, 0.094 2.545, 0.999, 0.026, 0.5, 3.4s ID 37-47: * 8 11 25 Pmm2 6.57 1d 1c 1b 1a 1d 1c 1b 1a , vol=243.5 ų 0.993, -3.174, 0.003, 0.079 2.377, 0.999, 0.023, 0.5, 3.8s ID 38-48: * 8 11 25 Pmm2 6.57 1d 1c 1b 1a 1d 1c 1b 1a , vol=243.5 ų 0.704, -3.192, 0.001, 0.095 73.727, 0.443, 21.684, -33.2, 7.4s Metrics: Wr=2.3858, R2=0.9994, Chi2=0.0227, score=0.5403, accepted=True, E=-3.2807, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=2.3858, R2=0.9994, Chi2=0.0227 Best structure saved to 0510/cifs/Match_In4SbTe3_25.cif Accepted solution: spg=25, Wr=2.3858, R2=0.9994, Chi2=0.0227, score=0.5403, E=-3.2807, dE=0.0000, Good fit found early: spg=25, R2=0.9994, Chi2=0.0227, dE_global=0.0000. Stopping search after pair 2/126 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 28.7s 2) Structure inference: 5m 42.5s Total: 10m 11.2s Best solution: spg=25, Wr=2.3858, R2=0.9994, Chi2=0.0227, score=0.5403, E=-3.2807, dE=0.0000, Return best result in spg=25. Best inferred-SG score observed: 0.5403