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FOV_31
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaFOV
Crystal Systemorthorhombic
Input SG31
Solved SG31
R20.994
Chi20.0673
Rwp/Wr7.5272
Statusaccepted
Valid Structures332
Candidates597
Total Time1h 57m 59.9s
Search Details
Phase 1 SGs160
Phase 2 Pairs151
Refined Structures72
Refine Failures2
Reached maximum structure limit and Stop further generation.
Log Preview
ID 256-12: * 12 11 18 P21212 3.86 4c 2b 2a 4c , vol=147.9 ų 0.742, -6.974, 0.058, 0.085 64.534, 0.561, 4.949, -26.0, 4.8s ID 257-13: * 12 11 18 P21212 3.86 4c 2b 2a 4c , vol=147.9 ų 0.354, -6.397, 0.017, 0.078 ID 258-14: * 12 11 18 P21212 3.86 4c 2b 2a 4c , vol=147.9 ų 0.504, -6.143, 0.061, 0.087 ID 259-15: * 12 11 18 P21212 3.86 4c 2b 2a 4c , vol=147.9 ų 0.742, -6.973, 0.059, 0.079 68.877, 0.500, 5.638, -27.9, 3.2s ID 260-17: * 12 11 18 P21212 3.86 4c 2b 2a 4c , vol=147.9 ų 0.742, -6.974, 0.059, 0.073 64.620, 0.560, 4.963, -26.0, 5.2s ID 261-18: * 12 11 18 P21212 3.86 4c 2b 2a 4c , vol=147.9 ų 0.479, -6.148, 0.069, 0.095 ID 262-19: * 12 11 18 P21212 3.86 4c 2b 2a 4c , vol=147.9 ų 0.744, -6.974, 0.058, 0.056 64.345, 0.564, 4.920, -25.9, 4.3s ID 263-20: * 12 11 18 P21212 3.86 4c 2b 2a 4c , vol=147.9 ų 0.740, -6.974, 0.062, 0.099 64.513, 0.561, 4.946, -26.0, 4.6s ID 264-22: * 12 11 18 P21212 3.86 4c 2b 2a 4c , vol=147.9 ų 0.487, -6.146, 0.065, 0.077 ID 265-23: * 12 11 18 P21212 3.86 4c 2b 2a 4c , vol=147.9 ų 0.744, -6.975, 0.059, 0.067 66.273, 0.537, 5.220, -26.7, 3.7s ID 266-24: * 12 11 18 P21212 3.86 4c 2b 2a 4c , vol=147.9 ų 0.741, -6.973, 0.058, 0.096 65.263, 0.551, 5.062, -26.3, 5.1s ID 267-26: * 12 11 18 P21212 3.86 4c 2b 2a 4c , vol=147.9 ų 0.741, -6.974, 0.058, 0.087 64.635, 0.560, 4.965, -26.0, 5.7s ID 268-28: * 12 11 18 P21212 3.86 4c 2b 2a 4c , vol=147.9 ų 0.746, -6.974, 0.057, 0.095 68.404, 0.507, 5.561, -27.7, 3.1s ID 269-29: * 12 11 18 P21212 3.86 4c 2b 2a 4c , vol=147.9 ų 0.743, -6.973, 0.059, 0.069 65.274, 0.551, 5.064, -26.3, 5.1s ID 270-31: * 12 11 18 P21212 3.86 4c 2b 2a 4c , vol=147.9 ų 0.739, -6.973, 0.058, 0.099 64.742, 0.558, 4.981, -26.1, 6.0s ID 271-32: * 12 11 18 P21212 3.86 4c 2b 2a 4c , vol=147.9 ų 0.740, -6.975, 0.060, 0.051 65.643, 0.546, 5.121, -26.5, 4.6s ID 272-35: * 12 11 18 P21212 3.86 4c 2b 2a 4c , vol=147.9 ų 0.746, -6.974, 0.057, 0.082 66.997, 0.527, 5.334, -27.1, 4.4s ID 273-36: * 12 11 18 P21212 3.86 4c 2b 2a 4c , vol=147.9 ų 0.735, -6.549, 0.050, 0.091 ID 274-37: * 12 11 18 P21212 3.86 4c 2b 2a 4c , vol=147.9 ų 0.741, -6.974, 0.062, 0.061 64.910, 0.556, 5.007, -26.1, 4.7s ID 275-38: * 12 11 18 P21212 3.86 4c 2b 2a 4c , vol=147.9 ų 0.741, -6.974, 0.058, 0.089 64.851, 0.557, 4.998, -26.1, 3.7s WP #3: spg=18, count=1, dof=8, n_wps=4, wyckoff=[['2b', '2a'], ['4c'], ['4c']] ID 276-1: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.455, -6.611, 0.023, 0.066 ID 277-2: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.458, -6.610, 0.020, 0.080 ID 278-3: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.829, -7.078, 0.038, 0.069 60.262, 0.617, 4.316, -24.0, 5.7s [best-energy-ok] ID 279-4: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.831, -7.078, 0.036, 0.067 60.948, 0.609, 4.415, -24.3, 4.8s ID 280-5: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.828, -7.078, 0.028, 0.068 64.133, 0.567, 4.888, -25.8, 9.0s ID 281-6: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.832, -7.078, 0.032, 0.081 60.890, 0.609, 4.406, -24.3, 8.0s ID 282-8: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.826, -7.078, 0.040, 0.066 60.980, 0.608, 4.419, -24.4, 6.4s ID 283-11: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.828, -7.078, 0.036, 0.089 59.073, 0.632, 4.147, -23.5, 5.0s [best-energy-ok] ID 284-12: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.829, -7.078, 0.038, 0.092 60.274, 0.617, 4.318, -24.0, 5.5s ID 285-13: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.375, -6.035, 0.146, 0.081 ID 286-14: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.456, -6.610, 0.022, 0.099 ID 287-15: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.831, -7.078, 0.030, 0.093 60.178, 0.618, 4.304, -24.0, 6.9s ID 288-16: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.827, -7.078, 0.039, 0.085 60.453, 0.615, 4.343, -24.1, 6.2s ID 289-17: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.827, -7.078, 0.041, 0.060 60.359, 0.616, 4.330, -24.1, 13.8s ID 290-18: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.452, -6.611, 0.026, 0.086 ID 291-19: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.829, -7.078, 0.034, 0.065 60.212, 0.618, 4.309, -24.0, 5.4s ID 292-20: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.833, -7.078, 0.030, 0.088 80.018, 0.325, 7.609, -33.0, 15.4s ID 293-21: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.409, -6.609, 0.047, 0.086 ID 294-22: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.830, -7.078, 0.030, 0.079 60.679, 0.612, 4.376, -24.2, 5.9s ID 295-23: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.451, -6.611, 0.027, 0.093 ID 296-25: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.831, -7.078, 0.036, 0.079 62.209, 0.592, 4.599, -24.9, 10.1s ID 297-26: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.829, -7.078, 0.031, 0.062 63.540, 0.575, 4.798, -25.5, 12.0s ID 298-29: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.831, -7.078, 0.036, 0.079 62.237, 0.592, 4.603, -24.9, 8.3s ID 299-31: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.458, -6.610, 0.023, 0.098 ID 300-32: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.763, -6.947, 0.068, 0.094 69.856, 0.486, 5.799, -28.4, 3.3s ID 301-33: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.832, -7.078, 0.029, 0.095 64.611, 0.560, 4.961, -26.0, 5.6s ID 302-36: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.831, -7.078, 0.028, 0.080 60.557, 0.614, 4.358, -24.2, 5.9s ID 303-37: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.828, -7.078, 0.042, 0.077 61.046, 0.607, 4.429, -24.4, 5.2s ID 304-38: * 12 11 18 P21212 3.86 2b 2a 4c 4c , vol=147.9 ų 0.831, -7.078, 0.028, 0.095 61.220, 0.605, 4.454, -24.5, 7.5s Metrics: Wr=59.0727, R2=0.6323, Chi2=4.1471, score=-23.5100, accepted=False, E=-7.0780, dE=0.0574 Final refinement results: Wr=59.0727, R2=0.6323, Chi2=4.1471 Best structure saved to 0510/cifs/Match_FOV_18.cif [Pair 14/151] vol=209.1 ų, spg=31, dims= 9.367 4.726 4.725: 2 WP choices. WP #1: spg=31, count=4, dof=15, n_wps=6, wyckoff=[['4b', '2a'], ['4b', '2a'], ['4b', '2a']] ID 305-3: * 18 18 31 Pmn21 4.09 4b 2a 4b 2a 4b 2a , vol=209.1 ų 0.574, -7.068, 0.037, 0.076 ID 306-6: * 18 18 31 Pmn21 4.09 4b 2a 4b 2a 4b 2a , vol=209.1 ų 0.574, -7.067, 0.037, 0.094 ID 307-7: * 18 18 31 Pmn21 4.09 4b 2a 4b 2a 4b 2a , vol=209.1 ų 0.953, -7.182, 0.005, 0.073 35.186, 0.870, 1.471, -13.1, 5.0s [best-energy-ok] ID 308-11: * 18 18 31 Pmn21 4.09 4b 2a 4b 2a 4b 2a , vol=209.1 ų 0.953, -7.180, 0.003, 0.094 11.362, 0.986, 0.153, -3.1, 6.3s [best-energy-ok] ID 309-12: * 18 18 31 Pmn21 4.09 4b 2a 4b 2a 4b 2a , vol=209.1 ų 0.669, -6.827, 0.047, 0.082 ID 310-13: * 18 18 31 Pmn21 4.09 4b 2a 4b 2a 4b 2a , vol=209.1 ų 0.951, -7.136, 0.019, 0.489 16.641, 0.971, 0.329, -5.3, 9.0s ID 311-19: * 18 18 31 Pmn21 4.09 4b 2a 4b 2a 4b 2a , vol=209.1 ų 0.954, -7.181, 0.005, 0.083 16.821, 0.970, 0.336, -5.3, 5.5s ID 312-20: * 18 18 31 Pmn21 4.09 4b 2a 4b 2a 4b 2a , vol=209.1 ų 0.581, -7.057, 0.032, 0.057 ID 313-22: * 18 18 31 Pmn21 4.09 4b 2a 4b 2a 4b 2a , vol=209.1 ų 0.957, -7.173, 0.001, 0.095 23.324, 0.943, 0.647, -8.0, 8.0s ID 314-23: * 18 18 31 Pmn21 4.09 4b 2a 4b 2a 4b 2a , vol=209.1 ų 0.958, -7.172, 0.002, 0.052 11.160, 0.987, 0.148, -3.0, 4.6s [best-energy-ok] ID 315-25: * 18 18 31 Pmn21 4.09 4b 2a 4b 2a 4b 2a , vol=209.1 ų 0.958, -7.172, 0.002, 0.090 9.365, 0.991, 0.104, -2.3, 5.0s [best-energy-ok] ID 316-28: * 18 18 31 Pmn21 4.09 4b 2a 4b 2a 4b 2a , vol=209.1 ų 0.953, -7.182, 0.004, 0.097 11.869, 0.985, 0.167, -3.3, 6.4s ID 317-29: * 18 18 31 Pmn21 4.09 4b 2a 4b 2a 4b 2a , vol=209.1 ų 0.957, -7.174, 0.001, 0.055 11.124, 0.987, 0.147, -3.0, 3.5s ID 318-32: * 18 18 31 Pmn21 4.09 4b 2a 4b 2a 4b 2a , vol=209.1 ų 0.957, -7.173, 0.001, 0.067 7.527, 0.994, 0.067, -1.5, 5.6s [best-energy-ok] ID 319-35: * 18 18 31 Pmn21 4.09 4b 2a 4b 2a 4b 2a , vol=209.1 ų 0.953, -7.181, 0.004, 0.086 29.257, 0.910, 1.017, -10.5, 9.8s ID 320-36: * 18 18 31 Pmn21 4.09 4b 2a 4b 2a 4b 2a , vol=209.1 ų 0.953, -7.182, 0.005, 0.083 28.384, 0.915, 0.957, -10.2, 7.3s ID 321-45: * 18 18 31 Pmn21 4.09 4b 2a 4b 2a 4b 2a , vol=209.1 ų 0.956, -7.172, 0.001, 0.078 10.089, 0.989, 0.121, -2.6, 4.1s ID 322-51: * 18 18 31 Pmn21 4.09 4b 2a 4b 2a 4b 2a , vol=209.1 ų 0.958, -7.172, 0.002, 0.058 8.822, 0.992, 0.092, -2.1, 5.0s ID 323-54: * 18 18 31 Pmn21 4.09 4b 2a 4b 2a 4b 2a , vol=209.1 ų 0.957, -7.172, 0.002, 0.068 12.671, 0.983, 0.191, -3.6, 8.4s ID 324-56: * 18 18 31 Pmn21 4.09 4b 2a 4b 2a 4b 2a , vol=209.1 ų 0.953, -7.182, 0.005, 0.090 32.063, 0.892, 1.222, -11.7, 5.2s ID 325-57: * 18 18 31 Pmn21 4.09 4b 2a 4b 2a 4b 2a , vol=209.1 ų 0.771, -6.666, 0.073, 0.088 ID 326-59: * 18 18 31 Pmn21 4.09 4b 2a 4b 2a 4b 2a , vol=209.1 ų 0.957, -7.173, 0.000, 0.069 19.096, 0.962, 0.433, -6.3, 5.6s ID 327-63: * 18 18 31 Pmn21 4.09 4b 2a 4b 2a 4b 2a , vol=209.1 ų 0.957, -7.172, 0.001, 0.070 10.925, 0.987, 0.142, -2.9, 4.5s ID 328-67: * 18 18 31 Pmn21 4.09 4b 2a 4b 2a 4b 2a , vol=209.1 ų 0.957, -7.173, 0.000, 0.066 11.572, 0.986, 0.159, -3.2, 10.9s ID 329-68: * 18 18 31 Pmn21 4.09 4b 2a 4b 2a 4b 2a , vol=209.1 ų 0.958, -7.172, 0.002, 0.063 16.841, 0.970, 0.337, -5.3, 4.9s ID 330-70: * 18 18 31 Pmn21 4.09 4b 2a 4b 2a 4b 2a , vol=209.1 ų 0.651, -6.831, 0.059, 0.097 ID 331-74: * 18 18 31 Pmn21 4.09 4b 2a 4b 2a 4b 2a , vol=209.1 ų 0.957, -7.173, 0.000, 0.071 13.498, 0.981, 0.217, -4.0, 4.4s ID 332-75: * 18 18 31 Pmn21 4.09 4b 2a 4b 2a 4b 2a , vol=209.1 ų 0.573, -7.038, 0.035, 0.087 Metrics: Wr=7.5272, R2=0.9940, Chi2=0.0673, score=-1.5333, accepted=True, E=-7.1734, dE=0.0085 Early stop: excellent solution found. Final refinement results: Wr=7.5272, R2=0.9940, Chi2=0.0673 Best structure saved to 0510/cifs/Match_FOV_31.cif Accepted solution: spg=31, Wr=7.5272, R2=0.9940, Chi2=0.0673, score=-1.5333, E=-7.1734, dE=0.0085, Good fit found early: spg=31, R2=0.9940, Chi2=0.0673, dE_global=0.0085. Stopping search after pair 14/151 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 01.7s 2) Structure inference: 1h 45m 58.2s Total: 1h 57m 59.9s Best solution: spg=31, Wr=7.5272, R2=0.9940, Chi2=0.0673, score=-1.5333, E=-7.1734, dE=0.0085, Return best result in spg=31. Best inferred-SG score observed: -1.5333