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CsTe_55
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCsTe
Crystal Systemorthorhombic
Input SG55
Solved SG55
R20.9982
Chi20.019
Rwp/Wr4.1829
Statusaccepted
Valid Structures30
Candidates380
Total Time13m 56.6s
Search Details
Phase 1 SGs41
Phase 2 Pairs152
Refined Structures17
Refine Failures3
Reached maximum structure limit and Stop further generation.
Log Preview
105 1 26 765.9 0.0137 174 29 0.575 5.105 23.724 6.325 106 1 5 1225.7 0.0138 296 10 0.576 8.169 23.724 6.686 71.060 107 1 8 1493.6 0.0084 288 13 0.581 9.975 12.659 15.662 49.040 108 1 5 1493.6 0.0084 288 13 0.581 9.975 12.659 15.662 49.040 109 2 57 765.9 0.0137 178 29 0.582 5.105 23.724 6.325 110 1 8 1387.3 0.0168 264 9 0.599 7.904 11.828 15.179 77.860 111 1 5 1387.3 0.0168 264 9 0.599 7.904 11.828 15.179 77.860 112 4 57 1159.7 0.0098 232 21 0.614 6.325 7.729 23.724 113 2 9 1225.7 0.0136 468 7 0.615 8.169 23.724 8.717 46.510 114 5 59 1149.0 0.0055 422 19 0.622 15.315 6.325 11.862 115 2 9 1225.7 0.0138 444 8 0.638 8.169 23.724 6.686 71.060 116 2 25 892.5 0.0071 334 27 0.640 3.974 18.989 11.828 117 1 4 1222.3 0.0075 288 22 0.645 8.109 16.865 12.255 46.830 118 3 8 1225.7 0.0136 462 8 0.648 8.169 23.724 8.717 46.510 119 2 25 892.5 0.0071 362 27 0.666 3.974 11.828 18.989 120 3 8 1183.4 0.0101 726 7 0.668 24.200 12.657 3.950 78.020 121 5 59 1157.6 0.0076 312 23 0.670 23.673 7.727 6.328 122 3 8 1225.7 0.0138 410 10 0.678 8.169 23.724 6.686 71.060 123 5 59 892.5 0.0071 386 27 0.688 18.989 3.974 11.828 124 1 5 1435.6 0.0156 360 9 0.689 29.358 12.657 4.791 53.740 125 5 59 1149.0 0.0055 530 19 0.698 6.325 15.315 11.862 126 9 12 1183.4 0.0101 804 7 0.703 24.200 12.657 3.950 78.020 127 4 15 1493.6 0.0084 504 11 0.713 9.975 12.659 15.662 49.040 128 4 15 1387.3 0.0175 462 7 0.719 7.904 11.828 15.179 77.860 129 1 8 1435.6 0.0156 396 9 0.723 29.358 12.657 4.791 53.740 130 2 25 765.9 0.0137 300 29 0.755 6.325 23.724 5.105 131 2 25 765.9 0.0137 314 29 0.773 5.105 23.724 6.325 132 3 8 1215.0 0.0140 534 10 0.776 13.780 20.411 6.101 45.080 133 6 15 1225.7 0.0136 776 7 0.792 8.169 23.724 8.717 46.510 134 3 8 1308.4 0.0149 544 9 0.794 8.738 12.659 12.107 77.690 135 6 15 1225.7 0.0138 748 8 0.829 8.169 23.724 6.686 71.060 136 9 12 1215.0 0.0140 612 10 0.831 13.780 20.411 6.101 45.080 137 5 59 892.5 0.0071 566 27 0.833 3.974 18.989 11.828 138 3 14 1222.3 0.0068 648 18 0.846 8.109 16.865 12.255 46.830 139 5 59 1157.6 0.0076 504 23 0.851 7.727 23.673 6.328 140 2 25 765.9 0.0137 382 29 0.852 5.105 6.325 23.724 141 3 11 1222.3 0.0075 600 22 0.931 8.109 16.865 12.255 46.830 142 3 14 1222.3 0.0075 648 22 0.967 12.255 16.865 8.109 46.830 143 4 6 810.1 0.0112 880 19 1.005 8.123 5.914 17.728 72.040 144 13 12 1225.7 0.0136 1150 8 1.022 8.169 23.724 8.717 46.510 145 8 12 1493.6 0.0084 1008 13 1.087 9.975 12.659 15.662 49.040 146 13 12 1225.7 0.0138 1058 10 1.090 8.169 23.724 6.686 71.060 147 8 12 1387.3 0.0168 924 9 1.120 7.904 11.828 15.179 77.860 148 4 6 798.5 0.0158 1136 14 1.125 6.115 5.914 27.269 54.060 149 13 12 1308.4 0.0149 1136 9 1.147 8.738 12.659 12.107 77.690 150 5 59 765.9 0.0137 726 29 1.175 6.325 5.105 23.724 151 5 59 765.9 0.0137 738 29 1.185 5.105 6.325 23.724 152 8 12 1435.6 0.0156 1314 9 1.317 29.358 12.657 4.791 53.740 [Pair 1/152] vol=381.9 ų, spg=55, dims= 6.325 11.828 5.105: 1 WP choices. WP #1: spg=55, count=2, dof=4, n_wps=2, wyckoff=[['4h'], ['4g']] ID 1-1: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.616, -2.727, 0.001, 0.206 ID 2-2: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.612, -2.728, 0.000, 0.088 ID 3-3: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.970, -2.863, 0.000, 0.071 4.183, 0.998, 0.019, -0.2, 9.6s [best-energy-ok] ID 4-4: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.953, -2.824, 0.000, 0.282 4.183, 0.998, 0.019, -0.2, 5.0s ID 5-5: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.694, -2.721, 0.004, 0.079 Refinement failed; continuing search without refined metrics. ID 6-6: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.857, -2.738, 0.004, 0.113 [refine-failed] ID 7-9: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.915, -2.816, 0.001, 0.212 51.179, 0.728, 2.848, -19.9, 10.0s ID 8-10: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.959, -2.649, 0.003, 0.186 9.763, 0.990, 0.104, -2.4, 4.6s ID 9-11: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.986, -2.862, 0.001, 0.089 4.183, 0.998, 0.019, -0.2, 4.3s ID 10-12: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.988, -2.866, 0.001, 0.092 4.183, 0.998, 0.019, -0.2, 4.4s ID 11-13: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.987, -2.864, 0.001, 0.096 4.183, 0.998, 0.019, -0.2, 4.3s ID 12-14: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.968, -2.862, 0.001, 0.076 4.183, 0.998, 0.019, -0.2, 3.7s [best-energy-ok] ID 13-15: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.884, -2.703, 0.003, 0.094 7.562, 0.994, 0.062, -1.5, 4.9s ID 14-16: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.467, -2.146, 0.018, 0.083 ID 15-17: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.614, -2.728, 0.001, 0.092 ID 16-18: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.981, -2.864, 0.000, 0.085 4.183, 0.998, 0.019, -0.2, 4.5s ID 17-19: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.658, -2.741, 0.001, 0.112 ID 18-20: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.637, -2.734, 0.001, 0.113 ID 19-21: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.614, -2.728, 0.001, 0.071 Refinement failed; continuing search without refined metrics. ID 20-22: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.842, -2.752, 0.004, 0.081 [refine-failed] ID 21-23: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.980, -2.866, 0.000, 0.075 4.183, 0.998, 0.019, -0.2, 12.8s Refinement failed; continuing search without refined metrics. ID 22-24: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.837, -2.745, 0.003, 0.089 [refine-failed] ID 23-26: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.613, -2.728, 0.001, 0.070 ID 24-27: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.797, -2.732, 0.004, 0.086 77.093, 0.383, 6.461, -31.6, 19.5s ID 25-28: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.897, -2.817, 0.002, 0.281 54.819, 0.688, 3.267, -21.5, 4.6s ID 26-29: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.848, -2.748, 0.004, 0.161 63.179, 0.586, 4.339, -25.3, 5.3s ID 27-30: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.984, -2.867, 0.000, 0.042 4.183, 0.998, 0.019, -0.2, 4.6s ID 28-31: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.637, -2.734, 0.001, 0.113 ID 29-32: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.987, -2.862, 0.001, 0.075 4.184, 0.998, 0.019, -0.2, 3.7s ID 30-33: * 8 7 55 Pbam 4.53 4h 4g , vol=381.9 ų 0.988, -2.864, 0.001, 0.071 4.183, 0.998, 0.019, -0.2, 4.6s [best-energy-ok] Metrics: Wr=4.1829, R2=0.9982, Chi2=0.0190, score=-0.1797, accepted=True, E=-2.8639, dE=0.0028 Early stop: excellent solution found. Final refinement results: Wr=4.1829, R2=0.9982, Chi2=0.0190 Best structure saved to 0510/cifs/Match_CsTe_55.cif Accepted solution: spg=55, Wr=4.1829, R2=0.9982, Chi2=0.0190, score=-0.1797, E=-2.8639, dE=0.0028, Good fit found early: spg=55, R2=0.9982, Chi2=0.0190, dE_global=0.0028. Stopping search after pair 1/152 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 6m 21.7s 2) Structure inference: 7m 34.9s Total: 13m 56.6s Best solution: spg=55, Wr=4.1829, R2=0.9982, Chi2=0.0190, score=-0.1797, E=-2.8639, dE=0.0028, Return best result in spg=55. Best inferred-SG score observed: -0.1797