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CaGe2_186
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCaGe2
Crystal Systemhexagonal
Input SG186
Solved SG186
R20.9987
Chi20.0305
Rwp/Wr3.487
Statusaccepted
Valid Structures116
Candidates1443
Total Time32m 17.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs1062
Refined Structures62
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 49-19: * 6 4 187 P-6m2 4.25 2i 2g 1e 1b , vol=144.8 ų 0.698, -4.022, 0.013, 0.164 ID 50-20: * 6 4 187 P-6m2 4.25 2i 2g 1e 1b , vol=144.8 ų 0.683, -4.020, 0.010, 0.393 [Pair 11/1062] vol=144.8 ų, spg=191, dims= 4.050 10.192: 2 WP choices. WP #1: spg=191, count=1, dof=2, n_wps=2, wyckoff=[['2e'], ['4h']] ID 51-3: * 6 4 191 P6/mmm 4.25 2e 4h , vol=144.8 ų 0.736, -3.571, 0.063, 0.081 71.399, 0.461, 12.782, -30.4, 2.0s ID 52-4: * 6 4 191 P6/mmm 4.25 2e 4h , vol=144.8 ų 0.738, -3.571, 0.062, 0.057 70.752, 0.471, 12.551, -30.1, 5.2s ID 53-5: * 6 4 191 P6/mmm 4.25 2e 4h , vol=144.8 ų 0.737, -3.570, 0.062, 0.092 71.256, 0.463, 12.731, -30.4, 1.9s ID 54-8: * 6 4 191 P6/mmm 4.25 2e 4h , vol=144.8 ų 0.737, -3.570, 0.062, 0.086 71.234, 0.464, 12.723, -30.3, 1.9s ID 55-9: * 6 4 191 P6/mmm 4.25 2e 4h , vol=144.8 ų 0.737, -3.570, 0.062, 0.086 71.234, 0.464, 12.723, -30.3, 1.7s ID 56-13: * 6 4 191 P6/mmm 4.25 2e 4h , vol=144.8 ų 0.738, -3.571, 0.062, 0.057 70.752, 0.471, 12.551, -30.1, 5.5s ID 57-14: * 6 4 191 P6/mmm 4.25 2e 4h , vol=144.8 ų 0.740, -3.571, 0.064, 0.075 71.143, 0.465, 12.690, -30.3, 2.0s ID 58-15: * 6 4 191 P6/mmm 4.25 2e 4h , vol=144.8 ų 0.737, -3.570, 0.062, 0.092 71.256, 0.463, 12.731, -30.4, 1.7s ID 59-19: * 6 4 191 P6/mmm 4.25 2e 4h , vol=144.8 ų 0.736, -3.571, 0.063, 0.081 71.399, 0.461, 12.782, -30.4, 2.0s ID 60-20: * 6 4 191 P6/mmm 4.25 2e 4h , vol=144.8 ų 0.738, -3.571, 0.062, 0.057 70.752, 0.471, 12.551, -30.1, 5.2s WP #2: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['3f', '1a']] ID 61-1: * 6 2 191 P6/mmm 4.25 2d 3f 1a , vol=144.8 ų 0.386, 2.572, 0.086, 0.000 [Pair 12/1062] vol=289.8 ų, spg=41, dims= 10.191 7.016 4.053: 1 WP choices. WP #1: spg=41, count=3, dof=4, n_wps=2, wyckoff=[['4a'], ['8b']] ID 62-1: * 12 7 41 Aea2 4.25 4a 8b , vol=289.8 ų 0.525, -3.696, 0.037, 0.070 ID 63-2: * 12 7 41 Aea2 4.25 4a 8b , vol=289.8 ų 0.902, -3.955, 0.017, 0.079 66.057, 0.539, 10.941, -27.8, 3.6s [best-energy-ok] ID 64-3: * 12 7 41 Aea2 4.25 4a 8b , vol=289.8 ų 0.902, -3.954, 0.017, 0.081 43.540, 0.800, 4.753, -17.2, 3.7s [best-energy-ok] ID 65-4: * 12 7 41 Aea2 4.25 4a 8b , vol=289.8 ų 0.902, -3.955, 0.017, 0.086 64.856, 0.555, 10.547, -27.2, 4.0s ID 66-5: * 12 7 41 Aea2 4.25 4a 8b , vol=289.8 ų 0.904, -3.954, 0.018, 0.094 46.182, 0.775, 5.348, -18.4, 3.8s ID 67-8: * 12 7 41 Aea2 4.25 4a 8b , vol=289.8 ų 0.903, -3.955, 0.018, 0.051 38.617, 0.842, 3.739, -14.9, 12.3s [best-energy-ok] ID 68-9: * 12 7 41 Aea2 4.25 4a 8b , vol=289.8 ų 0.903, -3.955, 0.018, 0.051 38.617, 0.842, 3.739, -14.9, 12.8s ID 69-10: * 12 7 41 Aea2 4.25 4a 8b , vol=289.8 ų 0.904, -3.954, 0.018, 0.094 46.182, 0.775, 5.348, -18.4, 3.8s ID 70-11: * 12 7 41 Aea2 4.25 4a 8b , vol=289.8 ų 0.526, -3.696, 0.037, 0.045 ID 71-13: * 12 7 41 Aea2 4.25 4a 8b , vol=289.8 ų 0.902, -3.955, 0.017, 0.079 66.057, 0.539, 10.941, -27.8, 3.7s ID 72-14: * 12 7 41 Aea2 4.25 4a 8b , vol=289.8 ų 0.904, -3.954, 0.019, 0.066 38.525, 0.843, 3.721, -14.9, 22.5s [best-energy-ok] ID 73-15: * 12 7 41 Aea2 4.25 4a 8b , vol=289.8 ų 0.903, -3.955, 0.017, 0.029 39.060, 0.839, 3.825, -15.1, 19.2s ID 74-17: * 12 7 41 Aea2 4.25 4a 8b , vol=289.8 ų 0.902, -3.955, 0.017, 0.079 66.057, 0.539, 10.941, -27.8, 3.9s ID 75-18: * 12 7 41 Aea2 4.25 4a 8b , vol=289.8 ų 0.903, -3.955, 0.017, 0.009 38.759, 0.841, 3.767, -15.0, 28.0s ID 76-19: * 12 7 41 Aea2 4.25 4a 8b , vol=289.8 ų 0.903, -3.955, 0.017, 0.029 39.060, 0.839, 3.825, -15.1, 19.4s ID 77-20: * 12 7 41 Aea2 4.25 4a 8b , vol=289.8 ų 0.904, -3.955, 0.018, 0.055 38.524, 0.843, 3.721, -14.9, 19.5s [best-energy-ok] ID 78-21: * 12 7 41 Aea2 4.25 4a 8b , vol=289.8 ų 0.524, -3.696, 0.036, 0.074 ID 79-22: * 12 7 41 Aea2 4.25 4a 8b , vol=289.8 ų 0.902, -3.955, 0.017, 0.079 66.057, 0.539, 10.941, -27.8, 3.5s ID 80-23: * 12 7 41 Aea2 4.25 4a 8b , vol=289.8 ų 0.903, -3.954, 0.017, 0.078 38.618, 0.842, 3.739, -14.9, 15.0s Metrics: Wr=38.5245, R2=0.8431, Chi2=3.7212, score=-14.8893, accepted=False, E=-3.9547, dE=0.0679 Final refinement results: Wr=38.5245, R2=0.8431, Chi2=3.7212 Best structure saved to 0510/cifs/Match_CaGe2_41.cif [Pair 13/1062] vol=289.7 ų, spg=64, dims= 7.015 4.051 10.193: 1 WP choices. WP #1: spg=64, count=1, dof=2, n_wps=2, wyckoff=[['4b'], ['8f']] ID 81-2: * 12 5 64 Cmce 4.25 4b 8f , vol=289.7 ų 0.524, -3.695, 0.036, 0.083 ID 82-3: * 12 5 64 Cmce 4.25 4b 8f , vol=289.7 ų 0.524, -3.695, 0.036, 0.076 ID 83-4: * 12 5 64 Cmce 4.25 4b 8f , vol=289.7 ų 0.526, -3.695, 0.038, 0.056 ID 84-8: * 12 5 64 Cmce 4.25 4b 8f , vol=289.7 ų 0.526, -3.695, 0.038, 0.056 ID 85-9: * 12 5 64 Cmce 4.25 4b 8f , vol=289.7 ų 0.524, -3.695, 0.036, 0.083 ID 86-10: * 12 5 64 Cmce 4.25 4b 8f , vol=289.7 ų 0.524, -3.695, 0.036, 0.079 ID 87-11: * 12 5 64 Cmce 4.25 4b 8f , vol=289.7 ų 0.526, -3.695, 0.038, 0.056 ID 88-13: * 12 5 64 Cmce 4.25 4b 8f , vol=289.7 ų 0.526, -3.695, 0.038, 0.059 ID 89-14: * 12 5 64 Cmce 4.25 4b 8f , vol=289.7 ų 0.524, -3.695, 0.036, 0.079 [Pair 14/1062] vol=144.8 ų, spg=186, dims= 4.050 10.192: 1 WP choices. WP #1: spg=186, count=7, dof=3, n_wps=3, wyckoff=[['2b'], ['2b', '2a']] ID 90-1: * 6 5 186 P63mc 4.25 2b 2b 2a , vol=144.8 ų 0.974, -4.210, 0.001, 0.235 7.324, 0.994, 0.134, -1.5, 2.0s [best-energy-ok] ID 91-2: * 6 5 186 P63mc 4.25 2b 2b 2a , vol=144.8 ų 0.973, -4.212, 0.001, 0.060 3.543, 0.999, 0.031, 0.1, 2.0s [best-energy-ok] ID 92-3: * 6 5 186 P63mc 4.25 2b 2b 2a , vol=144.8 ų 0.972, -4.212, 0.001, 0.082 3.542, 0.999, 0.031, 0.1, 1.9s [best-energy-ok] ID 93-4: * 6 5 186 P63mc 4.25 2b 2b 2a , vol=144.8 ų 0.973, -4.212, 0.001, 0.099 3.542, 0.999, 0.031, 0.1, 1.9s ID 94-5: * 6 5 186 P63mc 4.25 2b 2b 2a , vol=144.8 ų 0.974, -4.211, 0.001, 0.218 3.487, 0.999, 0.030, 0.1, 2.3s [best-energy-ok] ID 95-6: * 6 5 186 P63mc 4.25 2b 2b 2a , vol=144.8 ų 0.899, -3.970, 0.045, 0.070 32.206, 0.890, 2.601, -12.1, 25.9s ID 96-7: * 6 5 186 P63mc 4.25 2b 2b 2a , vol=144.8 ų 0.973, -4.212, 0.001, 0.058 3.689, 0.999, 0.034, 0.0, 2.5s ID 97-8: * 6 5 186 P63mc 4.25 2b 2b 2a , vol=144.8 ų 0.974, -4.211, 0.001, 0.218 3.487, 0.999, 0.030, 0.1, 2.3s ID 98-9: * 6 5 186 P63mc 4.25 2b 2b 2a , vol=144.8 ų 0.974, -4.211, 0.001, 0.218 6.912, 0.995, 0.120, -1.3, 2.2s ID 99-12: * 6 5 186 P63mc 4.25 2b 2b 2a , vol=144.8 ų 0.973, -4.212, 0.001, 0.058 3.743, 0.999, 0.035, -0.0, 2.2s ID 100-13: * 6 5 186 P63mc 4.25 2b 2b 2a , vol=144.8 ų 0.973, -4.212, 0.001, 0.079 3.742, 0.999, 0.035, -0.0, 2.5s ID 101-14: * 6 5 186 P63mc 4.25 2b 2b 2a , vol=144.8 ų 0.899, -3.969, 0.045, 0.089 27.340, 0.921, 1.874, -9.9, 38.8s ID 102-15: * 6 5 186 P63mc 4.25 2b 2b 2a , vol=144.8 ų 0.973, -4.212, 0.001, 0.063 3.542, 0.999, 0.031, 0.1, 2.1s ID 103-16: * 6 5 186 P63mc 4.25 2b 2b 2a , vol=144.8 ų 0.973, -4.212, 0.000, 0.062 3.542, 0.999, 0.031, 0.1, 2.5s ID 104-17: * 6 5 186 P63mc 4.25 2b 2b 2a , vol=144.8 ų 0.973, -4.212, 0.001, 0.060 3.692, 0.999, 0.034, 0.0, 2.3s ID 105-18: * 6 5 186 P63mc 4.25 2b 2b 2a , vol=144.8 ų 0.973, -4.212, 0.001, 0.044 3.692, 0.999, 0.034, 0.0, 2.3s ID 106-19: * 6 5 186 P63mc 4.25 2b 2b 2a , vol=144.8 ų 0.972, -4.212, 0.001, 0.082 3.740, 0.999, 0.035, -0.0, 2.5s ID 107-20: * 6 5 186 P63mc 4.25 2b 2b 2a , vol=144.8 ų 0.973, -4.212, 0.001, 0.039 3.543, 0.999, 0.031, 0.1, 2.0s ID 108-21: * 6 5 186 P63mc 4.25 2b 2b 2a , vol=144.8 ų 0.973, -4.212, 0.001, 0.058 3.543, 0.999, 0.031, 0.1, 1.8s ID 109-22: * 6 5 186 P63mc 4.25 2b 2b 2a , vol=144.8 ų 0.899, -3.969, 0.045, 0.091 32.197, 0.890, 2.599, -12.1, 25.9s ID 110-24: * 6 5 186 P63mc 4.25 2b 2b 2a , vol=144.8 ų 0.823, -3.915, 0.047, 0.027 55.550, 0.674, 7.737, -22.8, 6.9s ID 111-25: * 6 5 186 P63mc 4.25 2b 2b 2a , vol=144.8 ų 0.973, -4.212, 0.001, 0.039 3.692, 0.999, 0.034, 0.0, 2.5s ID 112-26: * 6 5 186 P63mc 4.25 2b 2b 2a , vol=144.8 ų 0.974, -4.210, 0.001, 0.235 7.324, 0.994, 0.134, -1.5, 1.8s ID 113-27: * 6 5 186 P63mc 4.25 2b 2b 2a , vol=144.8 ų 0.973, -4.212, 0.001, 0.039 3.543, 0.999, 0.031, 0.1, 2.1s ID 114-28: * 6 5 186 P63mc 4.25 2b 2b 2a , vol=144.8 ų 0.973, -4.212, 0.001, 0.058 3.543, 0.999, 0.031, 0.1, 1.8s ID 115-29: * 6 5 186 P63mc 4.25 2b 2b 2a , vol=144.8 ų 0.973, -4.212, 0.001, 0.058 3.689, 0.999, 0.034, 0.0, 9.2s ID 116-30: * 6 5 186 P63mc 4.25 2b 2b 2a , vol=144.8 ų 0.973, -4.212, 0.001, 0.090 3.692, 0.999, 0.034, 0.0, 2.5s Metrics: Wr=3.4870, R2=0.9987, Chi2=0.0305, score=0.0972, accepted=True, E=-4.2107, dE=0.0015 Early stop: excellent solution found. Final refinement results: Wr=3.4870, R2=0.9987, Chi2=0.0305 Best structure saved to 0510/cifs/Match_CaGe2_186.cif Accepted solution: spg=186, Wr=3.4870, R2=0.9987, Chi2=0.0305, score=0.0972, E=-4.2107, dE=0.0015, Good fit found early: spg=186, R2=0.9987, Chi2=0.0305, dE_global=0.0015. Stopping search after pair 14/1062 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 30.4s 2) Structure inference: 18m 47.3s Total: 32m 17.7s Best solution: spg=186, Wr=3.4870, R2=0.9987, Chi2=0.0305, score=0.0972, E=-4.2107, dE=0.0015, Return best result in spg=186. Best inferred-SG score observed: 0.0972