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Sn3Sr_166
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaSn3Sr
Crystal Systemtrigonal
Input SG166
Solved SG166
R20.9987
Chi20.0216
Rwp/Wr3.5068
Statusaccepted
Valid Structures314
Candidates95
Total Time3h 50m 16.0s
Search Details
Phase 1 SGs132
Phase 2 Pairs86
Refined Structures98
Refine Failures23
Reached maximum structure limit and Stop further generation.
Log Preview
ID 238-35: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.737, -0.040, 0.249, 0.083 ID 239-39: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.751, 0.207, 0.290, 0.064 ID 240-42: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.642, 0.006, 0.282, 0.098 ID 241-43: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.724, -0.006, 0.262, 0.088 ID 242-44: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.740, 0.048, 0.284, 0.087 Refinement failed; continuing search without refined metrics. ID 243-50: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.859, -0.216, 0.234, 0.085 [refine-failed] ID 244-55: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.714, -0.308, 0.229, 0.079 ID 245-60: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.695, -0.319, 0.233, 0.080 ID 246-64: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.860, -0.189, 0.242, 0.082 87.265, 0.215, 13.347, -37.3, 42.7s ID 247-65: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.774, -0.283, 0.231, 0.099 ID 248-68: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.720, -0.056, 0.247, 0.060 ID 249-70: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.773, -0.104, 0.245, 0.069 ID 250-72: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.745, -0.152, 0.229, 0.081 ID 251-73: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.599, 0.244, 0.300, 0.095 ID 252-74: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.690, -0.324, 0.226, 0.095 ID 253-78: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.749, 0.041, 0.283, 0.060 ID 254-80: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.819, -0.222, 0.238, 0.071 92.018, 0.127, 14.841, -39.6, 16.1s ID 255-81: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.868, -0.186, 0.242, 0.099 81.785, 0.310, 11.723, -34.6, 16.7s ID 256-83: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.709, -0.009, 0.293, 0.068 ID 257-84: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.656, -0.038, 0.256, 0.087 ID 258-85: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.652, 0.001, 0.282, 0.075 ID 259-87: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.731, -0.022, 0.246, 0.091 Refinement failed; continuing search without refined metrics. ID 260-89: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.797, -0.097, 0.243, 0.090 [refine-failed] ID 261-90: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.850, -0.209, 0.233, 0.070 80.515, 0.331, 11.362, -34.0, 34.2s ID 262-92: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.729, -0.055, 0.248, 0.091 ID 263-93: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.763, -0.078, 0.234, 0.086 ID 264-94: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.743, 0.048, 0.287, 0.098 ID 265-97: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.800, -0.221, 0.239, 0.119 94.854, 0.072, 15.769, -41.0, 5.9s ID 266-99: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.769, -0.231, 0.230, 0.087 ID 267-100: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.669, -0.018, 0.270, 0.083 ID 268-103: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.672, -0.020, 0.250, 0.076 ID 269-106: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.751, -0.072, 0.236, 0.093 ID 270-108: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.660, -0.057, 0.278, 0.050 ID 271-109: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.771, -0.098, 0.241, 0.097 ID 272-112: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.753, -0.323, 0.226, 0.090 ID 273-118: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.647, -0.000, 0.283, 0.146 ID 274-119: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.693, 0.001, 0.283, 0.125 ID 275-120: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.744, 0.208, 0.291, 0.099 ID 276-122: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.756, -0.062, 0.248, 0.087 ID 277-123: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.706, -0.323, 0.231, 0.069 ID 278-124: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.562, 0.079, 0.290, 0.058 ID 279-125: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.680, -0.051, 0.277, 0.081 ID 280-128: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.767, -0.078, 0.234, 0.071 ID 281-129: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.822, -0.221, 0.239, 0.060 91.387, 0.139, 14.638, -39.3, 54.2s ID 282-131: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.685, 0.018, 0.270, 0.098 Refinement failed; continuing search without refined metrics. ID 283-133: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.834, -0.091, 0.240, 0.092 [refine-failed] ID 284-134: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.761, -0.284, 0.228, 0.428 ID 285-135: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.760, -0.149, 0.229, 0.072 ID 286-137: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.747, 0.202, 0.290, 0.062 ID 287-139: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.749, 0.200, 0.290, 0.095 ID 288-140: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.656, 0.000, 0.282, 0.114 ID 289-143: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.443, 6.743, 0.107, 0.396 ID 290-147: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.769, -0.288, 0.241, 0.094 ID 291-150: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.700, -0.002, 0.284, 0.097 ID 292-153: * 24 12 58 Pnnm 6.17 8h 4g 4g 2a 4g 2c , vol=716.3 ų 0.876, -0.189, 0.241, 0.083 78.660, 0.362, 10.844, -33.1, 57.9s [Pair 16/86] vol=1429.1 ų, spg=166, dims= 6.943 34.228: 2 WP choices. WP #1: spg=166, count=3, dof=6, n_wps=4, wyckoff=[['18h', '18h'], ['6c', '6c']] ID 293-6: * 48 8 166 R-3m 6.19 18h 18h 6c 6c , vol=1429.1 ų 0.664, -2.978, 0.105, 0.079 ID 294-14: * 48 8 166 R-3m 6.19 18h 18h 6c 6c , vol=1429.1 ų 0.741, -3.077, 0.098, 0.088 ID 295-20: * 48 8 166 R-3m 6.19 18h 18h 6c 6c , vol=1429.1 ų 0.762, -3.825, 0.006, 0.054 94.700, 0.075, 15.718, -40.9, 25.2s [best-energy-ok] ID 296-23: * 48 8 166 R-3m 6.19 18h 18h 6c 6c , vol=1429.1 ų 0.744, -3.200, 0.064, 0.088 ID 297-31: * 48 8 166 R-3m 6.19 18h 18h 6c 6c , vol=1429.1 ų 0.631, -3.380, 0.082, 0.084 ID 298-49: * 48 8 166 R-3m 6.19 18h 18h 6c 6c , vol=1429.1 ų 0.594, -3.500, 0.058, 0.075 ID 299-63: * 48 8 166 R-3m 6.19 18h 18h 6c 6c , vol=1429.1 ų 0.534, -3.247, 0.062, 0.084 ID 300-70: * 48 8 166 R-3m 6.19 18h 18h 6c 6c , vol=1429.1 ų 0.681, -3.326, 0.050, 0.088 ID 301-81: * 48 8 166 R-3m 6.19 18h 18h 6c 6c , vol=1429.1 ų 0.989, -3.827, 0.003, 0.092 3.507, 0.999, 0.022, 0.1, 4.2s [best-energy-ok] ID 302-85: * 48 8 166 R-3m 6.19 18h 18h 6c 6c , vol=1429.1 ų 0.744, -3.708, 0.015, 0.062 90.130, 0.162, 14.238, -38.7, 3.1s ID 303-94: * 48 8 166 R-3m 6.19 18h 18h 6c 6c , vol=1429.1 ų 0.510, -2.766, 0.164, 0.051 ID 304-100: * 48 8 166 R-3m 6.19 18h 18h 6c 6c , vol=1429.1 ų 0.597, -3.085, 0.091, 0.056 ID 305-102: * 48 8 166 R-3m 6.19 18h 18h 6c 6c , vol=1429.1 ų 0.750, -3.506, 0.050, 0.094 85.760, 0.242, 12.890, -36.5, 3.6s ID 306-113: * 48 8 166 R-3m 6.19 18h 18h 6c 6c , vol=1429.1 ų 0.761, -3.825, 0.008, 0.067 94.558, 0.078, 15.671, -40.8, 19.8s ID 307-117: * 48 8 166 R-3m 6.19 18h 18h 6c 6c , vol=1429.1 ų 0.536, -2.630, 0.145, 0.099 ID 308-119: * 48 8 166 R-3m 6.19 18h 18h 6c 6c , vol=1429.1 ų 0.589, -3.501, 0.057, 0.087 ID 309-124: * 48 8 166 R-3m 6.19 18h 18h 6c 6c , vol=1429.1 ų 0.670, -3.457, 0.070, 0.081 Refinement failed; continuing search without refined metrics. ID 310-127: * 48 8 166 R-3m 6.19 18h 18h 6c 6c , vol=1429.1 ų 0.910, -3.791, 0.012, 0.085 [refine-failed] ID 311-135: * 48 8 166 R-3m 6.19 18h 18h 6c 6c , vol=1429.1 ų 0.749, -3.704, 0.016, 0.265 90.220, 0.161, 14.266, -38.7, 7.3s ID 312-139: * 48 8 166 R-3m 6.19 18h 18h 6c 6c , vol=1429.1 ų 0.721, -3.489, 0.064, 0.090 91.844, 0.130, 14.784, -39.5, 6.3s ID 313-145: * 48 8 166 R-3m 6.19 18h 18h 6c 6c , vol=1429.1 ų 0.612, -3.083, 0.092, 0.177 Refinement failed; continuing search without refined metrics. ID 314-149: * 48 8 166 R-3m 6.19 18h 18h 6c 6c , vol=1429.1 ų 0.902, -3.773, 0.009, 0.077 [refine-failed] Metrics: Wr=3.5068, R2=0.9987, Chi2=0.0216, score=0.0910, accepted=True, E=-3.8269, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.5068, R2=0.9987, Chi2=0.0216 Best structure saved to 0510/cifs/Match_Sn3Sr_166.cif Accepted solution: spg=166, Wr=3.5068, R2=0.9987, Chi2=0.0216, score=0.0910, E=-3.8269, dE=0.0000, Good fit found early: spg=166, R2=0.9987, Chi2=0.0216, dE_global=0.0000. Stopping search after pair 16/86 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 32.0s 2) Structure inference: 3h 41m 44.0s Total: 3h 50m 16.0s Best solution: spg=166, Wr=3.5068, R2=0.9987, Chi2=0.0216, score=0.0910, E=-3.8269, dE=0.0000, Return best result in spg=166. Best inferred-SG score observed: 0.0910