Back to search page
F2O2Se_92
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaF2O2Se
Crystal Systemtetragonal
Input SG92
Solved SG96
R20.9978
Chi20.0207
Rwp/Wr4.5571
Statusaccepted
Valid Structures34
Candidates118
Total Time15m 19.2s
Search Details
Phase 1 SGs86
Phase 2 Pairs47
Refined Structures18
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
2 1 92 401.9 0.0003 47 8 0.022 5.832 11.814 3 2 115 401.9 0.0003 106 8 0.032 5.832 11.814 4 1 28 402.1 0.0004 80 10 0.036 11.814 5.832 5.837 5 1 31 402.1 0.0003 100 9 0.037 11.814 5.832 5.837 6 2 59 402.1 0.0003 112 9 0.040 11.814 5.837 5.832 7 1 26 402.1 0.0004 100 11 0.042 11.814 5.832 5.837 8 2 59 402.1 0.0003 130 9 0.043 5.837 11.814 5.832 9 1 19 402.1 0.0003 105 12 0.043 5.837 5.832 11.814 10 1 86 401.9 0.0028 42 6 0.047 5.832 11.814 11 1 31 402.1 0.0003 160 9 0.047 5.837 5.832 11.814 12 1 28 402.1 0.0004 140 11 0.050 5.837 5.832 11.814 13 1 26 402.1 0.0004 160 10 0.050 5.837 5.832 11.814 14 2 25 402.1 0.0003 228 12 0.063 5.837 11.814 5.832 15 2 25 402.1 0.0003 300 12 0.073 5.837 5.832 11.814 16 1 58 402.2 0.0028 80 8 0.073 11.813 5.832 5.838 17 1 58 402.2 0.0028 80 8 0.073 5.832 11.813 5.838 18 1 33 402.1 0.0028 105 8 0.084 11.814 5.832 5.837 19 6 63 804.0 0.0002 670 5 0.085 8.251 8.248 11.814 20 2 60 804.0 0.0002 248 19 0.095 8.251 8.248 11.814 21 2 129 401.9 0.0028 154 7 0.096 5.832 11.814 22 3 15 803.8 0.0009 569 2 0.101 8.255 8.251 11.802 89.890 23 1 31 402.2 0.0027 160 10 0.114 5.832 11.813 5.838 24 4 12 803.8 0.0008 650 3 0.119 8.255 8.251 11.802 89.890 25 2 59 402.2 0.0027 178 10 0.120 5.832 5.838 11.813 26 3 15 802.6 0.0009 626 4 0.138 8.242 8.251 14.373 55.190 27 5 62 402.1 0.0028 346 8 0.152 11.814 5.837 5.832 28 4 64 804.0 0.0029 314 4 0.155 8.251 8.248 11.814 29 4 12 802.6 0.0008 740 5 0.159 8.242 8.251 14.373 55.190 30 1 137 804.8 0.0036 140 10 0.168 5.834 23.642 31 5 62 804.0 0.0002 750 25 0.188 8.248 11.814 8.251 32 5 62 804.0 0.0002 840 25 0.199 11.814 8.251 8.248 33 1 61 804.0 0.0029 135 20 0.208 8.248 11.814 8.251 34 1 61 804.0 0.0029 135 20 0.208 8.251 8.248 11.814 35 1 61 804.0 0.0029 135 20 0.208 11.814 8.251 8.248 36 5 62 804.2 0.0005 750 16 0.226 11.661 11.813 5.838 37 2 60 805.1 0.0037 284 14 0.281 5.832 5.837 23.652 38 2 60 804.2 0.0039 260 15 0.284 5.838 11.813 11.661 39 5 62 804.2 0.0006 930 19 0.289 11.661 5.838 11.813 40 2 60 804.0 0.0029 248 22 0.295 11.814 8.251 8.248 41 5 62 804.0 0.0029 840 28 0.609 8.248 8.251 11.814 42 5 62 805.1 0.0035 1170 17 0.612 23.652 5.837 5.832 43 5 62 606.8 0.0135 920 16 0.788 11.796 4.404 11.681 44 3 15 1304.6 0.0221 883 6 0.884 9.426 23.732 6.663 61.080 45 3 15 1242.9 0.0221 864 9 1.019 8.981 23.732 6.160 71.210 46 4 63 1216.6 0.0334 768 10 1.176 4.410 11.677 23.625 47 4 63 1154.5 0.0301 912 15 1.445 4.192 23.285 11.828 [Pair 1/47] vol=401.9 ų, spg=96, dims= 5.832 11.814: 1 WP choices. WP #1: spg=96, count=1, dof=7, n_wps=3, wyckoff=[['8b'], ['8b'], ['4a']] ID 1-1: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.544, -4.025, 0.008, 0.077 ID 2-2: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.405, -4.335, 0.005, 0.078 ID 3-3: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.940, -4.358, 0.001, 0.057 8.398, 0.993, 0.070, -1.9, 10.7s [best-energy-ok] ID 4-4: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.368, -4.323, 0.014, 0.369 ID 5-6: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.956, -4.349, 0.002, 0.063 8.961, 0.992, 0.080, -2.1, 3.8s ID 6-7: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.430, -4.338, 0.005, 0.066 ID 7-10: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.904, -4.036, 0.001, 0.324 25.937, 0.930, 0.671, -9.1, 7.0s ID 8-12: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.883, -4.367, 0.000, 0.090 10.683, 0.988, 0.114, -2.8, 4.9s ID 9-13: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.947, -4.357, 0.003, 0.090 4.557, 0.998, 0.021, -0.3, 4.4s [best-energy-ok] ID 10-15: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.898, -4.355, 0.000, 0.106 26.588, 0.926, 0.705, -9.4, 6.1s ID 11-16: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.355, -4.347, 0.006, 0.077 ID 12-17: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.430, -4.104, 0.013, 0.091 ID 13-18: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.561, -4.101, 0.009, 0.431 ID 14-19: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.439, -4.329, 0.001, 0.414 ID 15-20: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.887, -4.361, 0.000, 0.066 20.442, 0.956, 0.417, -6.8, 6.4s ID 16-21: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.628, -4.092, 0.010, 0.101 ID 17-22: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.937, -4.362, 0.003, 0.067 17.168, 0.969, 0.294, -5.5, 3.2s ID 18-23: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.418, -4.340, 0.008, 0.083 ID 19-24: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.566, -3.195, 0.015, 0.079 ID 20-27: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.869, -4.079, 0.000, 0.065 27.778, 0.920, 0.769, -9.9, 7.8s ID 21-28: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.761, -4.385, 0.001, 0.068 63.107, 0.585, 3.970, -25.2, 20.8s ID 22-29: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.910, -4.356, 0.000, 0.085 10.409, 0.989, 0.108, -2.7, 3.2s ID 23-30: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.623, -4.197, 0.005, 0.137 ID 24-31: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.884, -4.361, 0.008, 0.292 9.575, 0.990, 0.091, -2.4, 4.5s ID 25-34: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.832, -4.351, 0.006, 0.084 57.016, 0.661, 3.241, -22.5, 8.3s ID 26-35: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.360, -4.339, 0.006, 0.075 ID 27-37: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.885, -4.363, 0.001, 0.069 27.701, 0.920, 0.765, -9.9, 10.6s ID 28-39: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.902, -4.360, 0.002, 0.090 26.864, 0.925, 0.719, -9.5, 6.3s ID 29-41: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.934, -4.358, 0.001, 0.091 7.093, 0.995, 0.050, -1.4, 3.6s ID 30-42: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.580, -3.618, 0.000, 0.271 Refinement failed; continuing search without refined metrics. ID 31-43: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.847, -4.077, 0.002, 0.056 [refine-failed] ID 32-44: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.959, -4.356, 0.002, 0.081 5.401, 0.997, 0.029, -0.7, 10.9s ID 33-45: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.817, -4.341, 0.004, 0.081 55.843, 0.675, 3.109, -21.9, 17.8s ID 34-46: * 20 9 96 P43212 2.46 8b 8b 4a , vol=401.9 ų 0.422, -4.128, 0.006, 0.083 Metrics: Wr=4.5571, R2=0.9978, Chi2=0.0207, score=-0.3302, accepted=True, E=-4.3568, dE=0.0280 Early stop: excellent solution found. Final refinement results: Wr=4.5571, R2=0.9978, Chi2=0.0207 Best structure saved to 0510/cifs/Match_F2O2Se_96.cif Accepted solution: spg=96, Wr=4.5571, R2=0.9978, Chi2=0.0207, score=-0.3302, E=-4.3568, dE=0.0280, Good fit found early: spg=96, R2=0.9978, Chi2=0.0207, dE_global=0.0280. Stopping search after pair 1/47 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 6m 42.2s 2) Structure inference: 8m 37.0s Total: 15m 19.2s Best solution: spg=96, Wr=4.5571, R2=0.9978, Chi2=0.0207, score=-0.3302, E=-4.3568, dE=0.0280, Return best result in spg=96. Best inferred-SG score observed: -0.3302