Back to search page
CoSn3_64
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaCoSn3
Crystal Systemorthorhombic
Input SG64
Solved SG64
R20.9989
Chi20.0204
Rwp/Wr3.2984
Statusaccepted
Valid Structures73
Candidates218
Total Time49m 16.7s
Search Details
Phase 1 SGs106
Phase 2 Pairs162
Refined Structures42
Refine Failures3
Reached maximum structure limit and Stop further generation.
Log Preview
ID 8-22: * 32 7 67 Cmme 8.10 4f 4c 8m 8j 4g 4b , vol=680.8 ų 0.617, -4.510, 0.043, 0.081 ID 9-23: * 32 7 67 Cmme 8.10 4f 4c 8m 8j 4g 4b , vol=680.8 ų 0.609, -4.505, 0.042, 0.443 ID 10-26: * 32 7 67 Cmme 8.10 4f 4c 8m 8j 4g 4b , vol=680.8 ų 0.621, -4.510, 0.044, 0.110 ID 11-31: * 32 7 67 Cmme 8.10 4f 4c 8m 8j 4g 4b , vol=680.8 ų 0.616, -4.510, 0.043, 0.076 ID 12-37: * 32 7 67 Cmme 8.10 4f 4c 8m 8j 4g 4b , vol=680.8 ų 0.619, -4.510, 0.043, 0.089 ID 13-38: * 32 7 67 Cmme 8.10 4f 4c 8m 8j 4g 4b , vol=680.8 ų 0.619, -4.510, 0.043, 0.094 ID 14-39: * 32 7 67 Cmme 8.10 4f 4c 8m 8j 4g 4b , vol=680.8 ų 0.616, -4.510, 0.042, 0.079 ID 15-41: * 32 7 67 Cmme 8.10 4f 4c 8m 8j 4g 4b , vol=680.8 ų 0.619, -4.510, 0.044, 0.093 ID 16-42: * 32 7 67 Cmme 8.10 4f 4c 8m 8j 4g 4b , vol=680.8 ų 0.454, -4.211, 0.069, 0.038 ID 17-43: * 32 7 67 Cmme 8.10 4f 4c 8m 8j 4g 4b , vol=680.8 ų 0.393, 0.960, 0.095, 0.093 ID 18-44: * 32 7 67 Cmme 8.10 4f 4c 8m 8j 4g 4b , vol=680.8 ų 0.616, -4.510, 0.042, 0.091 ID 19-45: * 32 7 67 Cmme 8.10 4f 4c 8m 8j 4g 4b , vol=680.8 ų 0.619, -4.510, 0.043, 0.086 [Pair 3/162] vol=680.8 ų, spg=63, dims= 17.066 6.308 6.324: 1 WP choices. WP #1: spg=63, count=1, dof=5, n_wps=4, wyckoff=[['8d'], ['8g', '8f', '8e']] ID 20-3: * 32 8 63 Cmcm 8.10 8d 8g 8f 8e , vol=680.8 ų 0.729, -4.679, 0.035, 0.061 70.178, 0.486, 9.231, -29.2, 30.5s [best-energy-ok] ID 21-4: * 32 8 63 Cmcm 8.10 8d 8g 8f 8e , vol=680.8 ų 0.728, -4.679, 0.035, 0.071 71.450, 0.467, 9.568, -29.8, 27.7s ID 22-8: * 32 8 63 Cmcm 8.10 8d 8g 8f 8e , vol=680.8 ų 0.727, -4.679, 0.036, 0.074 71.842, 0.461, 9.674, -30.0, 29.8s ID 23-9: * 32 8 63 Cmcm 8.10 8d 8g 8f 8e , vol=680.8 ų 0.727, -4.679, 0.035, 0.071 71.458, 0.467, 9.570, -29.8, 22.5s ID 24-14: * 32 8 63 Cmcm 8.10 8d 8g 8f 8e , vol=680.8 ų 0.728, -4.679, 0.034, 0.080 72.866, 0.446, 9.952, -30.5, 19.8s ID 25-20: * 32 8 63 Cmcm 8.10 8d 8g 8f 8e , vol=680.8 ų 0.731, -4.679, 0.035, 0.099 71.659, 0.464, 9.624, -29.9, 21.7s ID 26-28: * 32 8 63 Cmcm 8.10 8d 8g 8f 8e , vol=680.8 ų 0.729, -4.679, 0.035, 0.096 71.418, 0.468, 9.560, -29.8, 16.7s ID 27-29: * 32 8 63 Cmcm 8.10 8d 8g 8f 8e , vol=680.8 ų 0.729, -4.679, 0.035, 0.095 71.477, 0.467, 9.576, -29.8, 27.8s ID 28-30: * 32 8 63 Cmcm 8.10 8d 8g 8f 8e , vol=680.8 ų 0.726, -4.679, 0.036, 0.081 70.073, 0.487, 9.203, -29.1, 22.6s [best-energy-ok] ID 29-31: * 32 8 63 Cmcm 8.10 8d 8g 8f 8e , vol=680.8 ų 0.728, -4.679, 0.036, 0.079 70.261, 0.485, 9.253, -29.2, 21.5s ID 30-35: * 32 8 63 Cmcm 8.10 8d 8g 8f 8e , vol=680.8 ų 0.730, -4.679, 0.036, 0.084 71.618, 0.465, 9.613, -29.9, 26.4s ID 31-37: * 32 8 63 Cmcm 8.10 8d 8g 8f 8e , vol=680.8 ų 0.729, -4.679, 0.036, 0.078 71.932, 0.460, 9.698, -30.0, 18.7s ID 32-40: * 32 8 63 Cmcm 8.10 8d 8g 8f 8e , vol=680.8 ų 0.729, -4.679, 0.035, 0.046 71.410, 0.468, 9.558, -29.8, 28.6s ID 33-43: * 32 8 63 Cmcm 8.10 8d 8g 8f 8e , vol=680.8 ų 0.731, -4.679, 0.036, 0.068 72.877, 0.446, 9.955, -30.5, 19.4s ID 34-44: * 32 8 63 Cmcm 8.10 8d 8g 8f 8e , vol=680.8 ų 0.731, -4.679, 0.035, 0.088 71.415, 0.468, 9.559, -29.8, 20.0s ID 35-47: * 32 8 63 Cmcm 8.10 8d 8g 8f 8e , vol=680.8 ų 0.728, -4.679, 0.036, 0.075 72.052, 0.458, 9.730, -30.1, 20.1s ID 36-49: * 32 8 63 Cmcm 8.10 8d 8g 8f 8e , vol=680.8 ų 0.727, -4.679, 0.036, 0.086 71.830, 0.461, 9.670, -30.0, 19.5s Metrics: Wr=70.0731, R2=0.4875, Chi2=9.2033, score=-29.1387, accepted=False, E=-4.6792, dE=0.0001 Final refinement results: Wr=70.0731, R2=0.4875, Chi2=9.2033 Best structure saved to 0510/cifs/Match_CoSn3_63.cif [Pair 4/162] vol=680.8 ų, spg=65, dims= 6.308 17.066 6.324: 1 WP choices. WP #1: spg=65, count=1, dof=8, n_wps=6, wyckoff=[['4i', '4g'], ['8p', '8p', '4j', '4h']] [Pair 5/162] vol=680.8 ų, spg=65, dims= 17.066 6.308 6.324: 1 WP choices. WP #1: spg=65, count=1, dof=8, n_wps=6, wyckoff=[['4i', '4g'], ['8p', '8p', '4j', '4h']] ID 37-5: * 32 11 65 Cmmm 8.10 4i 4g 8p 8p 4j 4h , vol=680.8 ų 0.414, 4.176, 0.100, 0.303 [Pair 6/162] vol=680.8 ų, spg=64, dims= 17.066 6.308 6.324: 2 WP choices. WP #1: spg=64, count=1, dof=6, n_wps=3, wyckoff=[['8d'], ['16g', '8f']] ID 38-4: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.525, -4.010, 0.149, 0.092 ID 39-5: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.988, -4.823, 0.001, 0.082 3.310, 0.999, 0.021, 0.2, 3.8s [best-energy-ok] ID 40-6: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.572, -4.733, 0.035, 0.075 ID 41-8: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.983, -4.826, 0.001, 0.056 3.302, 0.999, 0.020, 0.2, 3.9s [best-energy-ok] ID 42-9: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.911, -4.748, 0.026, 0.287 36.434, 0.861, 2.488, -13.8, 7.5s ID 43-10: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.777, -4.750, 0.027, 0.450 75.637, 0.403, 10.723, -31.8, 21.3s ID 44-11: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.782, -4.714, 0.025, 0.371 75.971, 0.398, 10.818, -32.0, 2.4s ID 45-12: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.969, -4.780, 0.001, 0.466 3.310, 0.999, 0.021, 0.2, 3.6s ID 46-13: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.522, -4.017, 0.147, 0.060 ID 47-14: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.524, -4.010, 0.149, 0.080 ID 48-15: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.986, -4.825, 0.000, 0.071 3.302, 0.999, 0.020, 0.2, 4.1s Refinement failed; continuing search without refined metrics. ID 49-17: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.795, -4.686, 0.053, 0.066 [refine-failed] ID 50-19: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.806, -4.736, 0.018, 0.061 72.981, 0.444, 9.983, -30.5, 51.7s ID 51-22: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.988, -4.823, 0.001, 0.072 3.307, 0.999, 0.020, 0.2, 3.7s ID 52-23: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.589, -4.104, 0.133, 0.076 ID 53-24: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.181, 1.486, 0.067, 0.093 Refinement failed; continuing search without refined metrics. ID 54-26: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.900, -4.740, 0.030, 0.303 [refine-failed] ID 55-27: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.570, -4.266, 0.101, 0.078 ID 56-29: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.708, -4.740, 0.024, 0.058 78.143, 0.363, 11.445, -33.0, 13.4s ID 57-30: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.871, -4.713, 0.022, 0.223 79.445, 0.341, 11.830, -33.6, 2.7s ID 58-31: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.965, -4.827, 0.002, 0.089 3.299, 0.999, 0.020, 0.2, 3.2s [best-energy-ok] ID 59-33: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.987, -4.825, 0.000, 0.068 3.300, 0.999, 0.020, 0.2, 3.7s ID 60-35: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.715, -4.341, 0.058, 0.079 80.665, 0.321, 12.196, -34.2, 2.1s ID 61-37: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.990, -4.822, 0.000, 0.123 3.298, 0.999, 0.020, 0.2, 3.5s [best-energy-ok] ID 62-38: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.716, -4.667, 0.070, 0.092 83.037, 0.280, 12.923, -35.4, 39.5s ID 63-40: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.988, -4.824, 0.000, 0.061 3.306, 0.999, 0.020, 0.2, 3.6s ID 64-41: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.716, -4.343, 0.057, 0.035 78.572, 0.356, 11.571, -33.2, 2.8s ID 65-42: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.983, -4.826, 0.001, 0.084 3.302, 0.999, 0.020, 0.2, 3.4s ID 66-43: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.796, -4.740, 0.015, 0.094 73.321, 0.439, 10.076, -30.7, 9.5s ID 67-44: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.770, -4.736, 0.022, 0.082 75.190, 0.410, 10.596, -31.6, 10.3s ID 68-45: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.797, -4.743, 0.015, 0.064 68.442, 0.511, 8.780, -28.4, 36.1s ID 69-47: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.990, -4.822, 0.001, 0.084 3.304, 0.999, 0.020, 0.2, 3.8s ID 70-48: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.569, -4.266, 0.101, 0.081 ID 71-51: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.812, -4.359, 0.060, 0.092 81.307, 0.310, 12.391, -34.5, 5.4s Refinement failed; continuing search without refined metrics. ID 72-55: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.808, -4.740, 0.017, 0.073 [refine-failed] ID 73-58: * 32 9 64 Cmce 8.10 8d 16g 8f , vol=680.8 ų 0.709, -4.667, 0.070, 0.086 82.974, 0.281, 12.904, -35.3, 12.4s Metrics: Wr=3.2984, R2=0.9989, Chi2=0.0204, score=0.1749, accepted=True, E=-4.8225, dE=0.0047 Early stop: excellent solution found. Final refinement results: Wr=3.2984, R2=0.9989, Chi2=0.0204 Best structure saved to 0510/cifs/Match_CoSn3_64.cif Accepted solution: spg=64, Wr=3.2984, R2=0.9989, Chi2=0.0204, score=0.1749, E=-4.8225, dE=0.0047, Good fit found early: spg=64, R2=0.9989, Chi2=0.0204, dE_global=0.0047. Stopping search after pair 6/162 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 00.2s 2) Structure inference: 38m 16.5s Total: 49m 16.7s Best solution: spg=64, Wr=3.2984, R2=0.9989, Chi2=0.0204, score=0.1749, E=-4.8225, dE=0.0047, Return best result in spg=64. Best inferred-SG score observed: 0.1749