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Fe8N_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaFe8N
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9986
Chi20.0155
Rwp/Wr3.7568
Statusaccepted
Valid Structures10
Candidates104
Total Time17m 01.4s
Search Details
Phase 1 SGs160
Phase 2 Pairs103
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
43 1 31 201.6 0.1012 68 15 0.665 12.086 5.855 2.849 44 1 31 201.6 0.1012 68 15 0.665 12.086 2.849 5.855 45 1 31 245.8 0.0965 68 13 0.674 20.193 3.979 3.059 46 1 31 245.8 0.0965 68 13 0.674 20.193 3.059 3.979 47 1 31 161.2 0.1436 64 17 0.704 16.230 2.465 4.029 48 1 31 203.7 0.1408 72 12 0.708 16.230 3.116 4.029 49 1 31 203.7 0.1408 72 12 0.708 16.230 4.029 3.116 50 1 31 195.5 0.0420 171 15 0.731 3.904 2.515 19.913 51 1 136 217.2 0.3460 28 17 0.769 7.458 3.904 52 1 38 235.2 0.1698 44 18 0.775 9.659 8.548 2.849 53 1 31 203.5 0.0614 96 22 0.780 8.087 9.883 2.546 54 1 123 311.1 0.1754 36 17 0.795 11.754 2.252 55 1 31 226.0 0.0761 89 19 0.804 9.866 2.849 8.042 56 1 31 226.0 0.0761 89 19 0.804 9.866 8.042 2.849 57 1 31 226.0 0.0761 96 19 0.835 8.042 2.849 9.866 58 1 31 226.0 0.0761 96 19 0.835 8.042 9.866 2.849 59 1 31 195.5 0.0406 171 22 0.865 3.904 19.913 2.515 60 1 31 201.6 0.1012 117 15 0.873 5.855 2.849 12.086 61 1 31 201.6 0.1012 117 15 0.873 5.855 12.086 2.849 62 1 31 195.5 0.0406 178 22 0.882 2.515 19.913 3.904 63 1 62 326.7 0.0594 85 22 0.917 4.205 13.637 5.697 64 1 31 211.9 0.1051 83 22 0.917 11.593 7.749 2.358 65 1 38 235.2 0.1698 62 18 0.920 9.659 2.849 8.548 66 1 31 203.5 0.0614 138 22 0.935 2.546 9.883 8.087 67 1 31 201.6 0.1012 138 15 0.948 2.849 5.855 12.086 68 1 31 201.6 0.1012 138 15 0.948 2.849 12.086 5.855 69 1 31 173.8 0.1823 140 11 0.971 4.205 2.645 15.624 70 1 31 173.8 0.1823 140 11 0.971 4.205 15.624 2.645 71 1 31 226.0 0.0761 138 19 1.001 2.849 8.042 9.866 72 1 31 226.0 0.0761 138 19 1.001 2.849 9.866 8.042 73 1 31 173.8 0.1823 154 11 1.019 2.645 4.205 15.624 74 1 31 173.8 0.1823 154 11 1.019 2.645 15.624 4.205 75 1 31 203.7 0.1408 156 12 1.042 4.029 3.116 16.230 76 1 31 203.7 0.1408 156 12 1.042 4.029 16.230 3.116 77 1 31 203.7 0.1408 163 12 1.066 3.116 16.230 4.029 78 1 31 203.7 0.1408 163 12 1.066 3.116 4.029 16.230 79 1 31 161.2 0.1436 148 17 1.071 4.029 2.465 16.230 80 1 31 161.2 0.1436 148 17 1.071 4.029 16.230 2.465 81 1 31 211.9 0.1077 111 23 1.094 7.749 11.593 2.358 82 1 31 235.2 0.1698 89 18 1.102 9.659 2.849 8.548 83 1 31 235.2 0.1698 89 18 1.102 9.659 8.548 2.849 84 1 31 245.8 0.0965 187 13 1.118 3.979 20.193 3.059 85 1 31 245.8 0.0965 187 13 1.118 3.979 3.059 20.193 86 1 31 245.8 0.0965 187 13 1.118 3.059 3.979 20.193 87 1 31 245.8 0.0965 187 13 1.118 3.059 20.193 3.979 88 1 62 344.3 0.0902 86 22 1.120 5.817 14.072 4.205 89 1 31 161.2 0.1436 162 17 1.120 2.465 16.230 4.029 90 1 31 235.2 0.1698 96 18 1.145 8.548 9.659 2.849 91 1 31 235.2 0.1698 96 18 1.145 8.548 2.849 9.659 92 1 62 326.7 0.0594 148 22 1.210 5.697 4.205 13.637 93 1 31 211.9 0.1051 146 22 1.217 2.358 7.749 11.593 94 1 31 211.9 0.1077 146 23 1.255 2.358 11.593 7.749 95 1 31 235.2 0.1698 138 18 1.372 2.849 9.659 8.548 96 1 31 235.2 0.1698 138 18 1.372 2.849 8.548 9.659 97 1 123 311.0 0.1184 106 25 1.401 4.701 14.072 98 1 62 344.3 0.0902 149 22 1.474 14.072 5.817 4.205 99 1 62 344.3 0.0902 149 22 1.474 4.205 5.817 14.072 100 1 62 344.3 0.0902 156 22 1.508 14.072 4.205 5.817 101 1 123 343.9 0.1306 113 27 1.641 4.717 15.460 102 1 62 505.7 0.1395 110 25 1.943 4.205 14.072 8.546 103 1 62 505.7 0.1395 180 25 2.485 14.072 4.205 8.546 [Pair 1/103] vol=202.3 ų, spg=87, dims= 5.697 6.232: 1 WP choices. WP #1: spg=87, count=1, dof=3, n_wps=4, wyckoff=[['8h', '4e', '4c'], ['2a']] ID 1-4: * 18 5 87 I4/m 7.57 8h 4e 4c 2a , vol=202.3 ų 0.628, -7.646, 0.117, 0.081 ID 2-8: * 18 5 87 I4/m 7.57 8h 4e 4c 2a , vol=202.3 ų 0.630, -7.646, 0.114, 0.081 ID 3-14: * 18 5 87 I4/m 7.57 8h 4e 4c 2a , vol=202.3 ų 0.627, -7.646, 0.114, 0.036 [Pair 2/103] vol=202.3 ų, spg=139, dims= 5.697 6.232: 2 WP choices. WP #1: spg=139, count=1, dof=2, n_wps=4, wyckoff=[['8h', '4e', '4d'], ['2a']] ID 4-3: * 18 4 139 I4/mmm 7.57 8h 4e 4d 2a , vol=202.3 ų 0.973, -8.462, 0.004, 0.072 3.759, 0.999, 0.015, -0.0, 8.5s [best-energy-ok] ID 5-4: * 18 4 139 I4/mmm 7.57 8h 4e 4d 2a , vol=202.3 ų 0.973, -8.462, 0.005, 0.068 3.759, 0.999, 0.015, -0.0, 1.8s [best-energy-ok] ID 6-5: * 18 4 139 I4/mmm 7.57 8h 4e 4d 2a , vol=202.3 ų 0.973, -8.461, 0.003, 0.345 3.757, 0.999, 0.015, -0.0, 2.4s [best-energy-ok] ID 7-8: * 18 4 139 I4/mmm 7.57 8h 4e 4d 2a , vol=202.3 ų 0.972, -8.462, 0.002, 0.089 3.759, 0.999, 0.015, -0.0, 2.0s ID 8-9: * 18 4 139 I4/mmm 7.57 8h 4e 4d 2a , vol=202.3 ų 0.972, -8.462, 0.002, 0.089 3.759, 0.999, 0.015, -0.0, 1.7s ID 9-11: * 18 4 139 I4/mmm 7.57 8h 4e 4d 2a , vol=202.3 ų 0.973, -8.462, 0.005, 0.068 3.759, 0.999, 0.015, -0.0, 2.2s Metrics: Wr=3.7568, R2=0.9986, Chi2=0.0155, score=-0.0080, accepted=True, E=-8.4609, dE=0.0011 Final refinement results: Wr=3.7568, R2=0.9986, Chi2=0.0155 Best structure saved to 0510/cifs/Match_Fe8N_139.cif Accepted solution: spg=139, Wr=3.7568, R2=0.9986, Chi2=0.0155, score=-0.0080, E=-8.4609, dE=0.0011, Good fit found for spg=139, but skipping early stop because only 9 structures have been explored WP #2: spg=139, count=4, dof=2, n_wps=3, wyckoff=[['8i', '8h'], ['2a']] Accepted solution: spg=139, Wr=3.7568, R2=0.9986, Chi2=0.0155, score=-0.0080, E=-8.4609, dE=0.0011, Good fit found for spg=139, but skipping early stop because only 9 structures have been explored [Pair 3/103] vol=202.3 ų, spg=119, dims= 5.697 6.232: 1 WP choices. WP #1: spg=119, count=1, dof=4, n_wps=4, wyckoff=[['8i', '4f', '4e'], ['2a']] ID 10-5: * 18 6 119 I-4m2 7.57 8i 4f 4e 2a , vol=202.3 ų 0.380, -7.087, 0.241, 0.070 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 54.6s 2) Structure inference: 2m 06.9s Total: 17m 01.4s Best solution: spg=139, Wr=3.7568, R2=0.9986, Chi2=0.0155, score=-0.0080, E=-8.4609, dE=0.0011, Return best result in spg=139. Best inferred-SG score observed: -0.0080