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F4LiV_63
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaF4LiV
Crystal Systemorthorhombic
Input SG63
Solved SG35
R20.9957
Chi20.0382
Rwp/Wr6.2259
Statusaccepted
Valid Structures52
Candidates331
Total Time21m 39.3s
Search Details
Phase 1 SGs99
Phase 2 Pairs106
Refined Structures41
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
85 13 12 357.7 0.0302 840 7 0.515 7.660 7.517 7.992 51.010 86 2 59 717.8 0.0107 420 19 0.538 30.736 6.214 3.758 87 2 51 480.9 0.0218 236 30 0.547 12.446 3.756 10.287 88 2 59 717.8 0.0107 468 19 0.568 6.214 30.736 3.758 89 3 74 976.6 0.0109 543 13 0.603 12.410 3.825 20.574 90 2 63 1067.7 0.0366 312 8 0.621 7.626 7.521 18.614 91 3 74 976.6 0.0109 597 13 0.632 3.825 12.410 20.574 92 2 59 720.1 0.0196 348 22 0.671 18.614 10.287 3.760 93 2 59 720.1 0.0196 364 22 0.686 10.287 18.614 3.760 94 2 51 542.2 0.0354 306 23 0.706 6.325 4.850 17.676 95 2 51 542.2 0.0334 310 24 0.708 4.850 6.325 17.676 96 2 64 1067.7 0.0570 420 7 0.811 7.626 7.521 18.614 97 2 59 542.2 0.0374 380 25 0.838 6.325 4.850 17.676 98 2 59 542.2 0.0374 384 25 0.842 4.850 6.325 17.676 99 8 12 715.8 0.0221 2321 8 1.133 28.975 5.293 6.211 48.710 100 8 12 498.1 0.0588 1646 10 1.302 20.597 6.213 3.910 84.500 101 8 12 608.7 0.0779 1547 8 1.413 15.736 7.521 6.429 53.130 102 8 12 710.9 0.0389 1739 12 1.473 8.354 7.057 16.216 48.040 103 8 12 833.9 0.0468 1348 12 1.513 5.493 20.187 7.766 75.560 104 3 74 1125.3 0.0553 584 19 1.534 10.287 4.972 22.001 105 3 74 1125.3 0.0553 620 19 1.580 4.972 10.287 22.001 106 8 12 691.5 0.0591 2356 9 1.754 28.071 4.789 7.074 46.640 [Pair 1/106] vol=329.5 ų, spg=20, dims= 7.056 7.517 6.213: 1 WP choices. WP #1: spg=20, count=2, dof=8, n_wps=4, wyckoff=[['8c', '8c'], ['4b'], ['4a']] ID 1-3: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.650, -5.496, 0.026, 0.081 ID 2-4: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.832, -5.660, 0.015, 0.078 44.430, 0.783, 1.943, -17.0, 13.9s [best-energy-ok] ID 3-5: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.720, -5.499, 0.020, 0.096 67.464, 0.499, 4.480, -27.1, 2.6s ID 4-6: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.834, -5.660, 0.014, 0.076 43.071, 0.796, 1.826, -16.4, 3.2s [best-energy-ok] ID 5-8: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.833, -5.660, 0.012, 0.060 44.296, 0.784, 1.931, -16.9, 3.8s ID 6-9: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.834, -5.660, 0.013, 0.073 43.400, 0.793, 1.854, -16.5, 2.6s ID 7-10: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.833, -5.660, 0.014, 0.084 21.783, 0.948, 0.467, -7.4, 3.7s [best-energy-ok] ID 8-11: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.673, -5.498, 0.024, 0.076 ID 9-12: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.832, -5.661, 0.011, 0.051 45.481, 0.772, 2.036, -17.4, 3.7s ID 10-13: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.832, -5.661, 0.011, 0.097 43.534, 0.791, 1.865, -16.6, 4.2s ID 11-14: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.672, -5.497, 0.023, 0.096 ID 12-15: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.834, -5.660, 0.015, 0.071 43.249, 0.794, 1.841, -16.5, 3.1s ID 13-17: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.670, -5.497, 0.025, 0.088 ID 14-18: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.747, -5.371, 0.025, 0.062 51.865, 0.704, 2.648, -20.2, 3.4s ID 15-19: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.833, -5.661, 0.015, 0.091 44.105, 0.786, 1.915, -16.8, 3.8s ID 16-20: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.833, -5.660, 0.011, 0.086 44.921, 0.778, 1.986, -17.2, 3.8s ID 17-22: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.834, -5.660, 0.014, 0.079 42.933, 0.797, 1.814, -16.3, 3.8s ID 18-23: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.687, -5.499, 0.022, 0.094 ID 19-24: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.761, -5.370, 0.023, 0.090 51.767, 0.705, 2.638, -20.2, 4.2s ID 20-25: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.832, -5.661, 0.012, 0.049 44.551, 0.781, 1.954, -17.0, 3.9s ID 21-26: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.834, -5.660, 0.013, 0.097 44.158, 0.785, 1.919, -16.9, 2.6s ID 22-27: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.734, -4.311, 0.150, 0.162 ID 23-28: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.656, -5.498, 0.027, 0.094 ID 24-29: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.711, -5.499, 0.020, 0.067 78.351, 0.324, 6.042, -32.1, 3.0s ID 25-30: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.754, -5.370, 0.024, 0.079 51.729, 0.705, 2.634, -20.2, 4.1s ID 26-31: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.729, -5.499, 0.021, 0.095 51.921, 0.703, 2.653, -20.2, 3.5s ID 27-32: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.713, -5.500, 0.020, 0.086 78.352, 0.324, 6.043, -32.1, 3.1s ID 28-33: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.832, -5.661, 0.014, 0.066 46.137, 0.766, 2.095, -17.7, 3.8s ID 29-35: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.832, -5.661, 0.012, 0.066 45.182, 0.775, 2.009, -17.3, 2.6s ID 30-36: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.833, -5.660, 0.016, 0.097 44.441, 0.783, 1.944, -17.0, 3.6s ID 31-37: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.789, -4.957, 0.004, 0.090 22.188, 0.946, 0.485, -7.6, 23.5s ID 32-38: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.624, -5.495, 0.028, 0.098 ID 33-39: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.834, -5.659, 0.014, 0.085 43.145, 0.795, 1.832, -16.4, 2.8s ID 34-40: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.832, -5.660, 0.011, 0.097 44.673, 0.780, 1.964, -17.1, 3.5s ID 35-43: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.663, -5.498, 0.025, 0.071 ID 36-44: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.749, -5.371, 0.025, 0.073 51.743, 0.705, 2.635, -20.2, 3.0s ID 37-45: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.834, -5.660, 0.013, 0.054 43.688, 0.790, 1.879, -16.7, 2.6s ID 38-47: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.832, -5.660, 0.010, 0.081 43.893, 0.788, 1.896, -16.8, 4.3s ID 39-48: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.834, -5.660, 0.014, 0.095 21.238, 0.950, 0.444, -7.2, 3.3s [best-energy-ok] ID 40-49: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.689, -5.498, 0.024, 0.086 ID 41-50: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.832, -5.660, 0.013, 0.086 44.698, 0.780, 1.967, -17.1, 10.9s ID 42-51: * 24 11 20 C2221 2.70 8c 8c 4b 4a , vol=329.5 ų 0.655, -5.496, 0.026, 0.082 Metrics: Wr=21.2380, R2=0.9503, Chi2=0.4440, score=-7.1585, accepted=False, E=-5.6603, dE=0.0005 Final refinement results: Wr=21.2380, R2=0.9503, Chi2=0.4440 Best structure saved to 0510/cifs/Match_F4LiV_20.cif [Pair 2/106] vol=329.5 ų, spg=35, dims= 7.056 7.517 6.213: 1 WP choices. WP #1: spg=35, count=1, dof=12, n_wps=8, wyckoff=[['4e', '4e', '4d', '4d'], ['2b', '2b'], ['2a', '2a']] ID 43-3: * 24 15 35 Cmm2 2.70 4e 4e 4d 4d 2b 2b 2a 2a , vol=329.5 ų 0.833, -5.640, 0.024, 0.088 11.363, 0.986, 0.127, -3.1, 5.1s [best-energy-ok] ID 44-5: * 24 15 35 Cmm2 2.70 4e 4e 4d 4d 2b 2b 2a 2a , vol=329.5 ų 0.882, -5.404, 0.017, 0.094 10.054, 0.989, 0.099, -2.6, 2.8s ID 45-8: * 24 15 35 Cmm2 2.70 4e 4e 4d 4d 2b 2b 2a 2a , vol=329.5 ų 0.881, -5.405, 0.016, 0.084 6.258, 0.996, 0.039, -1.0, 3.7s ID 46-29: * 24 15 35 Cmm2 2.70 4e 4e 4d 4d 2b 2b 2a 2a , vol=329.5 ų 0.902, -5.675, 0.025, 0.095 6.226, 0.996, 0.038, -1.0, 3.7s [best-energy-ok] ID 47-35: * 24 15 35 Cmm2 2.70 4e 4e 4d 4d 2b 2b 2a 2a , vol=329.5 ų 0.834, -5.641, 0.026, 0.072 20.316, 0.955, 0.406, -6.8, 5.6s ID 48-39: * 24 15 35 Cmm2 2.70 4e 4e 4d 4d 2b 2b 2a 2a , vol=329.5 ų 0.834, -5.641, 0.025, 0.087 11.642, 0.985, 0.133, -3.2, 6.3s ID 49-43: * 24 15 35 Cmm2 2.70 4e 4e 4d 4d 2b 2b 2a 2a , vol=329.5 ų 0.833, -5.640, 0.023, 0.096 10.244, 0.988, 0.103, -2.6, 3.5s ID 50-52: * 24 15 35 Cmm2 2.70 4e 4e 4d 4d 2b 2b 2a 2a , vol=329.5 ų 0.882, -5.405, 0.016, 0.069 10.466, 0.988, 0.108, -2.7, 3.2s ID 51-53: * 24 15 35 Cmm2 2.70 4e 4e 4d 4d 2b 2b 2a 2a , vol=329.5 ų 0.886, -5.401, 0.017, 0.096 6.257, 0.996, 0.039, -1.0, 3.9s ID 52-55: * 24 15 35 Cmm2 2.70 4e 4e 4d 4d 2b 2b 2a 2a , vol=329.5 ų 0.833, -5.640, 0.023, 0.091 20.579, 0.953, 0.417, -6.9, 4.5s Metrics: Wr=6.2259, R2=0.9957, Chi2=0.0382, score=-1.0044, accepted=True, E=-5.6753, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=6.2259, R2=0.9957, Chi2=0.0382 Best structure saved to 0510/cifs/Match_F4LiV_35.cif Accepted solution: spg=35, Wr=6.2259, R2=0.9957, Chi2=0.0382, score=-1.0044, E=-5.6753, dE=0.0000, Good fit found early: spg=35, R2=0.9957, Chi2=0.0382, dE_global=0.0000. Stopping search after pair 2/106 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 46.0s 2) Structure inference: 12m 53.3s Total: 21m 39.3s Best solution: spg=35, Wr=6.2259, R2=0.9957, Chi2=0.0382, score=-1.0044, E=-5.6753, dE=0.0000, Return best result in spg=35. Best inferred-SG score observed: -1.0044