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AgMg2_63
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAgMg2
Crystal Systemorthorhombic
Input SG63
Solved SG36
R20.9982
Chi20.0272
Rwp/Wr4.0638
Statusaccepted
Valid Structures313
Candidates470
Total Time1h 29m 35.8s
Search Details
Phase 1 SGs93
Phase 2 Pairs291
Refined Structures182
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
ID 236-9: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.838, -2.115, 0.002, 0.084 74.972, 0.404, 9.266, -31.2, 18.4s ID 237-10: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.543, -2.014, 0.037, 0.081 ID 238-11: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.857, -2.114, 0.002, 0.066 64.253, 0.562, 6.806, -26.2, 15.5s [best-energy-ok] ID 239-13: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.725, -2.117, 0.006, 0.087 87.375, 0.191, 12.586, -37.2, 14.6s ID 240-14: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.617, -2.107, 0.011, 0.079 ID 241-15: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.834, -2.118, 0.003, 0.062 72.628, 0.441, 8.696, -30.1, 26.1s ID 242-16: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.760, -2.119, 0.005, 0.096 83.337, 0.264, 11.450, -35.2, 17.3s ID 243-17: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.861, -2.114, 0.001, 0.079 63.227, 0.576, 6.591, -25.7, 22.3s [best-energy-ok] ID 244-18: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.837, -2.118, 0.002, 0.084 72.973, 0.436, 8.779, -30.3, 15.8s ID 245-19: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.578, -2.107, 0.013, 0.081 ID 246-20: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.717, -2.118, 0.007, 0.065 87.752, 0.184, 12.695, -37.4, 15.0s ID 247-21: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.842, -2.117, 0.002, 0.082 71.285, 0.461, 8.377, -29.5, 18.4s ID 248-22: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.784, -2.121, 0.004, 0.072 82.311, 0.282, 11.169, -34.7, 15.0s ID 249-23: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.845, -2.118, 0.003, 0.076 69.866, 0.483, 8.047, -28.8, 26.4s ID 250-25: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.656, -2.109, 0.011, 0.065 ID 251-26: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.745, -2.115, 0.008, 0.070 88.480, 0.170, 12.906, -37.7, 15.5s ID 252-27: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.853, -2.098, 0.000, 0.076 55.852, 0.669, 5.143, -22.4, 8.0s [best-energy-ok] ID 253-29: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.808, -2.120, 0.005, 0.085 79.029, 0.338, 10.297, -33.2, 15.7s ID 254-30: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.643, -2.115, 0.009, 0.080 ID 255-32: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.720, -2.116, 0.006, 0.090 86.899, 0.200, 12.449, -37.0, 24.3s ID 256-35: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.833, -2.115, 0.004, 0.097 72.354, 0.445, 8.631, -30.0, 18.6s ID 257-36: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.817, -2.114, 0.005, 0.071 75.390, 0.398, 9.370, -31.4, 35.6s ID 258-37: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.656, -2.104, 0.012, 0.189 ID 259-38: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.544, -2.014, 0.037, 0.076 ID 260-40: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.771, -2.121, 0.005, 0.051 82.789, 0.274, 11.299, -35.0, 16.0s ID 261-41: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.753, -2.115, 0.006, 0.080 87.939, 0.180, 12.749, -37.5, 15.3s ID 262-43: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.740, -2.117, 0.006, 0.075 85.352, 0.228, 12.010, -36.2, 17.6s ID 263-44: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.752, -2.119, 0.005, 0.071 84.271, 0.247, 11.708, -35.7, 17.1s ID 264-47: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.526, -2.053, 0.009, 0.059 ID 265-49: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.787, -2.117, 0.005, 0.072 80.236, 0.318, 10.613, -33.7, 18.2s ID 266-50: * 12 11 18 P21212 4.37 4c 4c 2b 2a , vol=237.9 ų 0.592, -2.111, 0.012, 0.095 Metrics: Wr=55.8524, R2=0.6694, Chi2=5.1428, score=-22.3655, accepted=False, E=-2.0982, dE=0.0633 Final refinement results: Wr=55.8524, R2=0.6694, Chi2=5.1428 Best structure saved to 0510/cifs/Match_AgMg2_18.cif [Pair 16/291] vol=237.9 ų, spg=36, dims= 3.281 14.893 4.870: 1 WP choices. WP #1: spg=36, count=8, dof=6, n_wps=3, wyckoff=[['4a'], ['4a', '4a']] ID 267-3: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.912, -2.160, 0.000, 0.062 16.372, 0.972, 0.442, -5.2, 29.1s [best-energy-ok] ID 268-4: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.715, -2.101, 0.007, 0.088 62.057, 0.592, 6.349, -25.2, 18.0s ID 269-5: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.643, -1.874, 0.045, 0.072 ID 270-7: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.954, -2.160, 0.002, 0.080 4.759, 0.998, 0.037, -0.4, 2.3s [best-energy-ok] ID 271-8: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.570, -1.806, 0.071, 0.077 ID 272-9: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.430, -1.430, 0.107, 0.068 ID 273-10: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.577, -1.807, 0.071, 0.048 ID 274-11: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.715, -1.668, 0.087, 0.085 75.242, 0.400, 9.333, -31.4, 1.5s ID 275-12: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.976, -2.160, 0.002, 0.088 4.064, 0.998, 0.027, -0.1, 3.6s [best-energy-ok] ID 276-14: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.964, -2.161, 0.001, 0.065 4.064, 0.998, 0.027, -0.1, 3.6s [best-energy-ok] ID 277-15: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.576, -1.807, 0.071, 0.091 ID 278-16: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.910, -2.160, 0.000, 0.067 18.055, 0.965, 0.537, -5.9, 22.4s ID 279-18: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.433, -1.768, 0.073, 0.074 ID 280-19: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.547, -1.581, 0.076, 0.059 ID 281-20: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.716, -2.101, 0.006, 0.096 61.830, 0.595, 6.302, -25.1, 10.3s ID 282-21: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.643, -1.874, 0.045, 0.072 ID 283-22: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.958, -2.160, 0.000, 0.085 4.126, 0.998, 0.028, -0.2, 3.5s ID 284-23: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.651, -2.072, 0.006, 0.083 ID 285-24: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.828, -1.878, 0.060, 0.092 60.910, 0.607, 6.116, -24.7, 21.1s ID 286-25: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.896, -2.159, 0.001, 0.049 62.050, 0.592, 6.347, -25.2, 12.3s ID 287-26: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.771, -1.912, 0.055, 0.074 68.996, 0.495, 7.848, -28.4, 1.6s ID 288-27: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.716, -2.101, 0.007, 0.049 62.647, 0.584, 6.470, -25.5, 19.1s ID 289-28: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.582, -1.775, 0.064, 0.096 ID 290-29: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.904, -2.160, 0.001, 0.077 17.913, 0.966, 0.529, -5.8, 23.3s ID 291-30: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.720, -1.925, 0.044, 0.075 77.310, 0.366, 9.853, -32.3, 1.8s ID 292-31: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.571, -1.806, 0.071, 0.086 ID 293-32: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.659, -1.924, 0.049, 0.076 ID 294-33: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.436, -1.463, 0.107, 0.020 ID 295-35: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.711, -2.101, 0.008, 0.086 63.001, 0.579, 6.544, -25.6, 13.1s ID 296-36: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.722, -1.926, 0.043, 0.082 77.318, 0.366, 9.856, -32.3, 1.7s ID 297-38: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.662, -2.073, 0.005, 0.060 ID 298-39: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.771, -1.908, 0.043, 0.064 66.100, 0.537, 7.203, -27.1, 1.6s ID 299-40: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.960, -2.161, 0.001, 0.096 4.086, 0.998, 0.028, -0.1, 3.8s ID 300-41: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.912, -2.160, 0.000, 0.091 19.766, 0.959, 0.644, -6.6, 29.5s ID 301-42: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.963, -2.160, 0.000, 0.079 4.372, 0.998, 0.032, -0.3, 2.5s ID 302-43: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.645, -2.071, 0.006, 0.075 ID 303-44: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.583, -1.775, 0.064, 0.063 ID 304-45: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.643, -1.873, 0.046, 0.092 ID 305-46: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.631, -1.863, 0.042, 0.084 ID 306-47: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.778, -1.720, 0.089, 0.094 56.296, 0.664, 5.225, -22.6, 21.5s ID 307-48: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.766, -2.040, 0.020, 0.165 69.227, 0.492, 7.901, -28.5, 29.6s ID 308-49: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.667, -2.012, 0.030, 0.086 ID 309-50: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.671, -2.012, 0.029, 0.097 ID 310-51: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.645, -1.875, 0.046, 0.084 ID 311-52: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.977, -2.152, 0.002, 0.245 4.763, 0.998, 0.037, -0.4, 5.4s ID 312-53: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.570, -1.807, 0.071, 0.078 ID 313-54: * 12 9 36 Cmc21 4.37 4a 4a 4a , vol=237.9 ų 0.659, -1.924, 0.049, 0.076 Metrics: Wr=4.0638, R2=0.9982, Chi2=0.0272, score=-0.1336, accepted=True, E=-2.1609, dE=0.0006 Early stop: excellent solution found. Final refinement results: Wr=4.0638, R2=0.9982, Chi2=0.0272 Best structure saved to 0510/cifs/Match_AgMg2_36.cif Accepted solution: spg=36, Wr=4.0638, R2=0.9982, Chi2=0.0272, score=-0.1336, E=-2.1609, dE=0.0006, Good fit found early: spg=36, R2=0.9982, Chi2=0.0272, dE_global=0.0006. Stopping search after pair 16/291 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 38.9s 2) Structure inference: 1h 19m 56.9s Total: 1h 29m 35.8s Best solution: spg=36, Wr=4.0638, R2=0.9982, Chi2=0.0272, score=-0.1336, E=-2.1609, dE=0.0006, Return best result in spg=36. Best inferred-SG score observed: -0.1336