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Se4V5_87
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaSe4V5
Crystal Systemtetragonal
Input SG87
Solved SG87
R20.9986
Chi20.0331
Rwp/Wr3.624
Statusaccepted
Valid Structures38
Candidates78
Total Time17m 06.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs78
Refined Structures23
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
43 1 62 473.8 0.0435 147 13 0.701 18.744 9.332 2.709 44 1 69 1088.8 0.0574 91 7 0.706 6.268 13.160 13.200 45 1 55 626.0 0.0182 232 14 0.739 3.594 26.399 6.598 46 1 55 626.0 0.0182 232 14 0.739 26.399 3.594 6.598 47 1 62 685.7 0.0147 153 24 0.745 18.659 9.332 3.938 48 1 36 626.0 0.0182 288 12 0.767 3.594 26.399 6.598 49 1 62 543.5 0.0236 126 27 0.769 9.332 6.268 9.292 50 1 62 685.7 0.0128 171 26 0.774 18.659 3.938 9.332 51 1 62 685.7 0.0121 171 28 0.785 9.332 3.938 18.659 52 1 116 775.2 0.0436 85 18 0.795 14.753 3.561 53 1 55 473.8 0.0454 160 15 0.795 2.709 18.744 9.332 54 1 55 473.8 0.0454 160 15 0.795 18.744 2.709 9.332 55 1 63 685.7 0.0503 117 14 0.825 3.938 18.659 9.332 56 1 55 685.7 0.0121 216 27 0.867 9.332 18.659 3.938 57 1 55 685.7 0.0121 216 27 0.867 18.659 9.332 3.938 58 1 55 771.4 0.0211 280 12 0.891 9.327 26.391 3.134 59 1 55 771.4 0.0211 280 12 0.891 26.391 9.327 3.134 60 1 62 543.5 0.0411 117 25 0.892 6.268 9.332 9.292 61 1 36 602.7 0.0615 288 6 0.899 2.307 13.196 19.799 62 1 62 473.8 0.0559 168 16 0.913 18.744 2.709 9.332 63 1 109 1448.4 0.0198 225 9 0.935 9.331 16.637 64 1 92 775.2 0.0420 138 18 0.998 14.753 3.561 65 1 55 685.7 0.0501 168 16 1.051 18.659 3.938 9.332 66 1 55 685.7 0.0501 168 16 1.051 3.938 18.659 9.332 67 1 62 546.3 0.0463 132 29 1.070 6.594 6.273 13.207 68 1 55 473.8 0.0578 216 17 1.079 18.744 9.332 2.709 69 1 55 473.8 0.0578 216 17 1.079 9.332 18.744 2.709 70 1 62 546.3 0.0494 132 28 1.080 13.207 6.594 6.273 71 1 62 546.3 0.0457 132 30 1.083 13.207 6.273 6.594 72 1 55 546.3 0.0459 152 29 1.144 6.594 13.207 6.273 73 1 55 546.3 0.0459 152 29 1.144 13.207 6.594 6.273 74 1 36 685.7 0.0503 243 14 1.189 3.938 18.659 9.332 75 1 55 546.3 0.1497 152 14 1.299 13.207 6.273 6.594 76 1 55 546.3 0.1497 152 14 1.299 6.273 13.207 6.594 77 1 109 1239.1 0.0636 207 9 1.324 9.334 14.223 78 1 109 1371.4 0.0511 189 13 1.442 18.662 3.938 [Pair 1/78] vol=289.6 ų, spg=139, dims= 9.330 3.327: 1 WP choices. WP #1: spg=139, count=1, dof=2, n_wps=3, wyckoff=[['8i'], ['8h', '2a']] ID 1-1: * 18 4 139 I4/mmm 6.54 8i 8h 2a , vol=289.6 ų 0.676, -5.443, 0.116, 0.194 ID 2-4: * 18 4 139 I4/mmm 6.54 8i 8h 2a , vol=289.6 ų 0.717, -5.299, 0.222, 0.082 82.216, 0.287, 17.037, -35.9, 18.1s ID 3-5: * 18 4 139 I4/mmm 6.54 8i 8h 2a , vol=289.6 ų 0.672, -5.444, 0.123, 0.036 ID 4-8: * 18 4 139 I4/mmm 6.54 8i 8h 2a , vol=289.6 ų 0.751, -7.013, 0.025, 0.093 65.373, 0.549, 10.771, -27.5, 1.2s [best-energy-ok] ID 5-9: * 18 4 139 I4/mmm 6.54 8i 8h 2a , vol=289.6 ų 0.750, -7.013, 0.028, 0.078 65.293, 0.551, 10.745, -27.4, 0.9s [best-energy-ok] ID 6-11: * 18 4 139 I4/mmm 6.54 8i 8h 2a , vol=289.6 ų 0.717, -5.299, 0.222, 0.082 ID 7-12: * 18 4 139 I4/mmm 6.54 8i 8h 2a , vol=289.6 ų 0.751, -7.012, 0.034, 0.145 65.018, 0.554, 10.655, -27.3, 1.0s [best-energy-ok] ID 8-13: * 18 4 139 I4/mmm 6.54 8i 8h 2a , vol=289.6 ų 0.720, -5.296, 0.203, 0.181 ID 9-17: * 18 4 139 I4/mmm 6.54 8i 8h 2a , vol=289.6 ų 0.750, -7.013, 0.028, 0.078 65.293, 0.551, 10.745, -27.4, 1.4s Metrics: Wr=65.0178, R2=0.5543, Chi2=10.6545, score=-27.3065, accepted=False, E=-7.0118, dE=0.0015 Final refinement results: Wr=65.0178, R2=0.5543, Chi2=10.6545 Best structure saved to 0510/cifs/Match_Se4V5_139.cif [Pair 2/78] vol=289.6 ų, spg=87, dims= 9.330 3.327: 1 WP choices. WP #1: spg=87, count=3, dof=4, n_wps=3, wyckoff=[['8h'], ['8h', '2b']] ID 10-1: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.820, -6.757, 0.065, 0.187 64.039, 0.568, 10.336, -26.8, 7.8s ID 11-2: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.890, -6.810, 0.040, 0.074 56.575, 0.663, 8.067, -23.2, 1.2s ID 12-3: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.547, -6.813, 0.050, 0.063 ID 13-4: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.842, -6.810, 0.050, 0.033 66.088, 0.540, 11.008, -27.8, 3.2s ID 14-5: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.823, -6.759, 0.067, 0.071 63.397, 0.576, 10.130, -26.5, 11.6s ID 15-6: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.980, -7.233, 0.011, 0.081 3.626, 0.999, 0.033, 0.0, 3.1s [best-energy-ok] ID 16-8: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.549, -6.813, 0.047, 0.083 ID 17-10: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.750, -6.821, 0.007, 0.076 75.566, 0.398, 14.392, -32.5, 1.8s ID 18-11: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.755, -6.609, 0.049, 0.085 ID 19-12: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.855, -6.702, 0.077, 0.081 50.408, 0.732, 6.404, -20.3, 12.9s ID 20-13: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.549, -6.813, 0.046, 0.062 ID 21-14: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.798, -6.387, 0.093, 0.280 66.219, 0.538, 11.052, -27.9, 1.8s ID 22-15: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.641, -6.444, 0.189, 0.103 ID 23-17: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.550, -6.813, 0.045, 0.083 ID 24-18: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.834, -6.670, 0.011, 0.070 59.409, 0.628, 8.896, -24.6, 2.0s ID 25-19: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.979, -7.233, 0.012, 0.084 3.666, 0.999, 0.034, 0.0, 2.9s ID 26-20: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.822, -6.759, 0.065, 0.074 63.438, 0.576, 10.143, -26.5, 12.8s ID 27-22: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.806, -6.732, 0.075, 0.083 55.441, 0.676, 7.747, -22.7, 1.3s ID 28-24: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.978, -7.232, 0.012, 0.066 3.624, 0.999, 0.033, 0.0, 3.1s [best-energy-ok] ID 29-25: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.869, -6.810, 0.045, 0.081 61.275, 0.604, 9.463, -25.5, 2.0s ID 30-26: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.731, -5.745, 0.080, 0.041 ID 31-27: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.698, -6.406, 0.097, 0.099 ID 32-28: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.762, -6.821, 0.003, 0.091 73.988, 0.423, 13.797, -31.7, 2.4s ID 33-29: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.699, -6.406, 0.096, 0.094 ID 34-30: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.641, -6.444, 0.188, 0.073 ID 35-31: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.822, -6.759, 0.066, 0.086 63.401, 0.576, 10.131, -26.5, 12.9s ID 36-32: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.641, -6.444, 0.187, 0.086 ID 37-35: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.979, -7.233, 0.012, 0.056 3.663, 0.999, 0.034, 0.0, 2.4s ID 38-36: * 18 6 87 I4/m 6.54 8h 8h 2b , vol=289.6 ų 0.851, -6.702, 0.080, 0.080 50.958, 0.726, 6.545, -20.6, 12.9s Metrics: Wr=3.6240, R2=0.9986, Chi2=0.0331, score=0.0417, accepted=True, E=-7.2322, dE=0.0005 Early stop: excellent solution found. Final refinement results: Wr=3.6240, R2=0.9986, Chi2=0.0331 Best structure saved to 0510/cifs/Match_Se4V5_87.cif Accepted solution: spg=87, Wr=3.6240, R2=0.9986, Chi2=0.0331, score=0.0417, E=-7.2322, dE=0.0005, Good fit found early: spg=87, R2=0.9986, Chi2=0.0331, dE_global=0.0005. Stopping search after pair 2/78 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 08.2s 2) Structure inference: 6m 58.5s Total: 17m 06.7s Best solution: spg=87, Wr=3.6240, R2=0.9986, Chi2=0.0331, score=0.0417, E=-7.2322, dE=0.0005, Return best result in spg=87. Best inferred-SG score observed: 0.0417