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C2Ca_63
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaC2Ca
Crystal Systemorthorhombic
Input SG63
Solved SG4
R20.9955
Chi20.0503
Rwp/Wr5.6486
Statusaccepted
Valid Structures121
Candidates4907
Total Time34m 51.0s
Search Details
Phase 1 SGs160
Phase 2 Pairs2226
Refined Structures38
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 54-23: * 6 13 7 Pc 2.72 2a 2a 2a , vol=78.3 ų 0.649, -4.108, 0.135, 0.037 ID 55-24: * 6 13 7 Pc 2.72 2a 2a 2a , vol=78.3 ų 0.680, -5.933, 0.140, 0.068 ID 56-25: * 6 13 7 Pc 2.72 2a 2a 2a , vol=78.3 ų 0.691, -5.907, 0.136, 0.081 ID 57-26: * 6 13 7 Pc 2.72 2a 2a 2a , vol=78.3 ų 0.681, -5.932, 0.140, 0.070 ID 58-28: * 6 13 7 Pc 2.72 2a 2a 2a , vol=78.3 ų 0.681, -5.932, 0.140, 0.086 ID 59-29: * 6 13 7 Pc 2.72 2a 2a 2a , vol=78.3 ų 0.682, -5.933, 0.139, 0.098 ID 60-31: * 6 13 7 Pc 2.72 2a 2a 2a , vol=78.3 ų 0.658, -5.845, 0.074, 0.065 ID 61-33: * 6 13 7 Pc 2.72 2a 2a 2a , vol=78.3 ų 0.680, -5.932, 0.139, 0.176 [Pair 8/2226] vol=156.5 ų, spg=58, dims= 8.743 4.777 3.747: 1 WP choices. WP #1: spg=58, count=1, dof=2, n_wps=2, wyckoff=[['4g'], ['2d']] ID 62-2: * 6 5 58 Pnnm 1.36 4g 2d , vol=156.5 ų 0.331, -6.327, 0.006, 0.001 ID 63-3: * 6 5 58 Pnnm 1.36 4g 2d , vol=156.5 ų 0.488, -3.537, 0.045, 0.167 ID 64-4: * 6 5 58 Pnnm 1.36 4g 2d , vol=156.5 ų 0.488, -3.537, 0.045, 0.167 ID 65-5: * 6 5 58 Pnnm 1.36 4g 2d , vol=156.5 ų 0.379, -3.599, 0.053, 0.035 ID 66-6: * 6 5 58 Pnnm 1.36 4g 2d , vol=156.5 ų 0.241, -4.857, 0.076, 0.096 ID 67-7: * 6 5 58 Pnnm 1.36 4g 2d , vol=156.5 ų 0.376, -6.107, 0.047, 0.033 ID 68-9: * 6 5 58 Pnnm 1.36 4g 2d , vol=156.5 ų 0.348, -4.040, 0.160, 0.066 ID 69-11: * 6 5 58 Pnnm 1.36 4g 2d , vol=156.5 ų 0.488, -3.537, 0.045, 0.167 ID 70-12: * 6 5 58 Pnnm 1.36 4g 2d , vol=156.5 ų 0.373, -3.599, 0.054, 0.099 [Pair 9/2226] vol=156.5 ų, spg=58, dims= 4.777 8.743 3.747: 1 WP choices. WP #1: spg=58, count=1, dof=2, n_wps=2, wyckoff=[['4g'], ['2d']] ID 71-1: * 6 5 58 Pnnm 1.36 4g 2d , vol=156.5 ų 0.450, -3.346, 0.049, 0.063 ID 72-2: * 6 5 58 Pnnm 1.36 4g 2d , vol=156.5 ų 0.373, -3.599, 0.054, 0.099 ID 73-3: * 6 5 58 Pnnm 1.36 4g 2d , vol=156.5 ų 0.474, -3.495, 0.026, 0.338 ID 74-4: * 6 5 58 Pnnm 1.36 4g 2d , vol=156.5 ų 0.488, -3.537, 0.045, 0.167 ID 75-5: * 6 5 58 Pnnm 1.36 4g 2d , vol=156.5 ų 0.450, -3.346, 0.049, 0.063 ID 76-7: * 6 5 58 Pnnm 1.36 4g 2d , vol=156.5 ų 0.348, -4.040, 0.160, 0.066 ID 77-8: * 6 5 58 Pnnm 1.36 4g 2d , vol=156.5 ų 0.474, -3.495, 0.026, 0.338 ID 78-9: * 6 5 58 Pnnm 1.36 4g 2d , vol=156.5 ų 0.450, -3.346, 0.048, 0.078 ID 79-10: * 6 5 58 Pnnm 1.36 4g 2d , vol=156.5 ų 0.385, -5.878, 0.012, 0.002 ID 80-11: * 6 5 58 Pnnm 1.36 4g 2d , vol=156.5 ų 0.488, -3.537, 0.045, 0.167 ID 81-12: * 6 5 58 Pnnm 1.36 4g 2d , vol=156.5 ų 0.331, -6.327, 0.006, 0.001 [Pair 10/2226] vol=78.3 ų, spg=10, dims= 4.758 4.777 3.750 66.760: 2 WP choices. WP #1: spg=10, count=1, dof=4, n_wps=4, wyckoff=[['2n', '2m'], ['1h', '1a']] ID 82-2: * 6 8 10 P2/m 2.72 2n 2m 1h 1a , vol=78.3 ų 0.789, -6.424, 0.081, 0.079 54.802, 0.575, 4.734, -22.0, 24.8s [best-energy-ok] ID 83-4: * 6 8 10 P2/m 2.72 2n 2m 1h 1a , vol=78.3 ų 0.719, -5.424, 0.207, 0.042 ID 84-6: * 6 8 10 P2/m 2.72 2n 2m 1h 1a , vol=78.3 ų 0.792, -5.305, 0.186, 0.087 51.366, 0.627, 4.159, -20.4, 13.2s ID 85-8: * 6 8 10 P2/m 2.72 2n 2m 1h 1a , vol=78.3 ų 0.626, -6.364, 0.107, 0.097 ID 86-11: * 6 8 10 P2/m 2.72 2n 2m 1h 1a , vol=78.3 ų 0.792, -5.305, 0.186, 0.080 51.104, 0.631, 4.117, -20.3, 23.5s ID 87-12: * 6 8 10 P2/m 2.72 2n 2m 1h 1a , vol=78.3 ų 0.789, -6.423, 0.081, 0.081 54.722, 0.576, 4.720, -22.0, 26.5s [best-energy-ok] Metrics: Wr=54.7215, R2=0.5764, Chi2=4.7205, score=-21.9681, accepted=False, E=-6.4235, dE=0.0532 Final refinement results: Wr=54.7215, R2=0.5764, Chi2=4.7205 Best structure saved to 0510/cifs/Match_C2Ca_10.cif WP #2: spg=10, count=2, dof=4, n_wps=4, wyckoff=[['2n', '1e', '1a'], ['2m']] ID 88-2: * 6 8 10 P2/m 2.72 2n 1e 1a 2m , vol=78.3 ų 0.564, -5.082, 0.071, 0.082 ID 89-4: * 6 8 10 P2/m 2.72 2n 1e 1a 2m , vol=78.3 ų 0.689, -5.080, 0.106, 0.090 ID 90-5: * 6 8 10 P2/m 2.72 2n 1e 1a 2m , vol=78.3 ų 0.589, -5.782, 0.187, 0.091 ID 91-8: * 6 8 10 P2/m 2.72 2n 1e 1a 2m , vol=78.3 ų 0.587, -5.782, 0.187, 0.150 ID 92-9: * 6 8 10 P2/m 2.72 2n 1e 1a 2m , vol=78.3 ų 0.589, -5.782, 0.187, 0.091 ID 93-11: * 6 8 10 P2/m 2.72 2n 1e 1a 2m , vol=78.3 ų 0.601, -5.148, 0.107, 0.271 ID 94-12: * 6 8 10 P2/m 2.72 2n 1e 1a 2m , vol=78.3 ų 0.600, -5.154, 0.101, 0.084 [Pair 11/2226] vol=78.3 ų, spg=4, dims= 4.758 4.777 3.750 66.760: 1 WP choices. WP #1: spg=4, count=1, dof=9, n_wps=3, wyckoff=[['2a', '2a'], ['2a']] ID 95-1: * 6 13 4 P21 2.72 2a 2a 2a , vol=78.3 ų 0.821, -6.476, 0.062, 0.083 28.524, 0.885, 1.283, -10.3, 7.7s [best-energy-ok] ID 96-2: * 6 13 4 P21 2.72 2a 2a 2a , vol=78.3 ų 0.720, -6.112, 0.138, 0.348 58.851, 0.510, 5.460, -23.9, 3.2s ID 97-3: * 6 13 4 P21 2.72 2a 2a 2a , vol=78.3 ų 0.844, -6.455, 0.077, 0.180 14.139, 0.972, 0.315, -4.3, 6.4s [best-energy-ok] ID 98-4: * 6 13 4 P21 2.72 2a 2a 2a , vol=78.3 ų 0.726, -6.621, 0.081, 0.076 25.302, 0.909, 1.009, -9.0, 6.3s ID 99-5: * 6 13 4 P21 2.72 2a 2a 2a , vol=78.3 ų 0.823, -6.471, 0.069, 0.132 30.030, 0.872, 1.422, -11.0, 4.8s ID 100-6: * 6 13 4 P21 2.72 2a 2a 2a , vol=78.3 ų 0.832, -6.472, 0.068, 0.086 25.350, 0.909, 1.013, -9.0, 5.8s ID 101-7: * 6 13 4 P21 2.72 2a 2a 2a , vol=78.3 ų 0.894, -6.798, 0.025, 0.063 5.657, 0.995, 0.050, -0.8, 3.3s [best-energy-ok] ID 102-8: * 6 13 4 P21 2.72 2a 2a 2a , vol=78.3 ų 0.857, -6.487, 0.090, 0.071 9.733, 0.987, 0.149, -2.4, 4.7s ID 103-10: * 6 13 4 P21 2.72 2a 2a 2a , vol=78.3 ų 0.850, -6.413, 0.099, 0.321 23.190, 0.924, 0.848, -8.1, 22.7s ID 104-12: * 6 13 4 P21 2.72 2a 2a 2a , vol=78.3 ų 0.822, -6.475, 0.066, 0.067 30.028, 0.872, 1.421, -11.0, 6.2s ID 105-13: * 6 13 4 P21 2.72 2a 2a 2a , vol=78.3 ų 0.725, -6.621, 0.083, 0.085 25.400, 0.909, 1.017, -9.0, 11.1s ID 106-16: * 6 13 4 P21 2.72 2a 2a 2a , vol=78.3 ų 0.857, -6.488, 0.089, 0.074 13.020, 0.976, 0.267, -3.8, 6.1s ID 107-17: * 6 13 4 P21 2.72 2a 2a 2a , vol=78.3 ų 0.726, -6.621, 0.081, 0.076 22.029, 0.931, 0.765, -7.6, 13.8s ID 108-18: * 6 13 4 P21 2.72 2a 2a 2a , vol=78.3 ų 0.858, -6.445, 0.080, 0.231 21.000, 0.938, 0.695, -7.1, 3.8s ID 109-20: * 6 13 4 P21 2.72 2a 2a 2a , vol=78.3 ų 0.822, -6.475, 0.063, 0.077 64.952, 0.403, 6.651, -26.7, 4.1s ID 110-21: * 6 13 4 P21 2.72 2a 2a 2a , vol=78.3 ų 0.857, -6.487, 0.091, 0.071 11.205, 0.982, 0.198, -3.0, 4.0s ID 111-22: * 6 13 4 P21 2.72 2a 2a 2a , vol=78.3 ų 0.894, -6.798, 0.024, 0.048 5.739, 0.995, 0.052, -0.8, 2.9s ID 112-23: * 6 13 4 P21 2.72 2a 2a 2a , vol=78.3 ų 0.906, -6.790, 0.035, 0.411 5.649, 0.995, 0.050, -0.8, 3.0s [best-energy-ok] ID 113-24: * 6 13 4 P21 2.72 2a 2a 2a , vol=78.3 ų 0.723, -6.621, 0.080, 0.055 50.703, 0.636, 4.053, -20.1, 10.0s ID 114-25: * 6 13 4 P21 2.72 2a 2a 2a , vol=78.3 ų 0.731, -6.539, 0.098, 0.052 50.423, 0.640, 4.008, -20.0, 1.3s ID 115-26: * 6 13 4 P21 2.72 2a 2a 2a , vol=78.3 ų 0.841, -6.472, 0.069, 0.083 22.168, 0.930, 0.775, -7.6, 6.9s ID 116-27: * 6 13 4 P21 2.72 2a 2a 2a , vol=78.3 ų 0.860, -6.486, 0.083, 0.061 7.443, 0.992, 0.087, -1.5, 3.4s ID 117-28: * 6 13 4 P21 2.72 2a 2a 2a , vol=78.3 ų 0.894, -6.797, 0.026, 0.070 5.674, 0.995, 0.051, -0.8, 2.9s ID 118-29: * 6 13 4 P21 2.72 2a 2a 2a , vol=78.3 ų 0.607, -6.056, 0.176, 0.089 ID 119-31: * 6 13 4 P21 2.72 2a 2a 2a , vol=78.3 ų 0.891, -6.798, 0.025, 0.091 5.699, 0.995, 0.051, -0.8, 6.1s ID 120-32: * 6 13 4 P21 2.72 2a 2a 2a , vol=78.3 ų 0.859, -6.483, 0.080, 0.069 9.617, 0.987, 0.146, -2.4, 5.3s ID 121-33: * 6 13 4 P21 2.72 2a 2a 2a , vol=78.3 ų 0.830, -6.471, 0.068, 0.096 25.206, 0.910, 1.002, -8.9, 5.4s Metrics: Wr=5.6486, R2=0.9955, Chi2=0.0503, score=-0.7763, accepted=True, E=-6.7901, dE=0.0080 Early stop: excellent solution found. Final refinement results: Wr=5.6486, R2=0.9955, Chi2=0.0503 Best structure saved to 0510/cifs/Match_C2Ca_4.cif Accepted solution: spg=4, Wr=5.6486, R2=0.9955, Chi2=0.0503, score=-0.7763, E=-6.7901, dE=0.0080, Good fit found early: spg=4, R2=0.9955, Chi2=0.0503, dE_global=0.0080. Stopping search after pair 11/2226 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 17m 21.6s 2) Structure inference: 17m 29.4s Total: 34m 51.0s Best solution: spg=4, Wr=5.6486, R2=0.9955, Chi2=0.0503, score=-0.7763, E=-6.7901, dE=0.0080, Return best result in spg=4. Best inferred-SG score observed: -0.7763