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CaMn4S8_166
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCaMn4S8
Crystal Systemtrigonal
Input SG166
Solved SG166
R20.9981
Chi20.0209
Rwp/Wr4.2417
Statusaccepted
Valid Structures98
Candidates84
Total Time33m 14.6s
Search Details
Phase 1 SGs105
Phase 2 Pairs24
Refined Structures2
Refine Failures3
Reached maximum structure limit and Stop further generation.
Log Preview
ID 22-40: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.397, -6.034, 0.009, 0.076 ID 23-42: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.555, -5.855, 0.022, 0.089 ID 24-45: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.398, -6.070, 0.007, 0.070 ID 25-48: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.399, -5.997, 0.026, 0.093 ID 26-49: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.473, -5.985, 0.010, 0.054 ID 27-50: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.504, -5.913, 0.008, 0.098 ID 28-51: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.587, -6.070, 0.014, 0.083 ID 29-53: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.342, -5.964, 0.023, 0.086 Refinement failed; continuing search without refined metrics. ID 30-56: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.846, -6.128, 0.021, 0.075 [refine-failed] ID 31-58: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.527, -6.123, 0.020, 0.083 ID 32-59: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.385, -6.113, 0.014, 0.081 ID 33-60: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.648, -5.839, 0.030, 0.096 ID 34-62: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.605, -6.082, 0.001, 0.087 ID 35-63: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.493, -6.034, 0.010, 0.085 ID 36-66: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.572, -6.007, 0.032, 0.075 ID 37-69: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.417, -6.007, 0.016, 0.094 ID 38-71: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.453, -5.908, 0.017, 0.084 ID 39-75: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.546, -5.950, 0.003, 0.088 ID 40-76: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.533, -5.906, 0.032, 0.088 ID 41-77: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.543, -5.907, 0.018, 0.083 ID 42-79: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.510, -5.796, 0.034, 0.045 ID 43-80: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.519, -6.079, 0.013, 0.078 ID 44-82: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.421, -5.946, 0.003, 0.062 ID 45-83: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.388, -6.046, 0.024, 0.081 ID 46-86: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.431, -5.981, 0.007, 0.085 ID 47-87: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.469, -5.933, 0.031, 0.082 ID 48-89: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.471, -6.107, 0.010, 0.062 ID 49-91: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.563, -6.024, 0.018, 0.083 ID 50-94: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.382, -5.975, 0.018, 0.079 ID 51-95: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.498, -5.993, 0.020, 0.051 ID 52-98: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.550, -5.961, 0.014, 0.068 ID 53-99: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.395, -6.033, 0.010, 0.082 ID 54-100: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.570, -6.008, 0.007, 0.058 ID 55-101: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.469, -5.794, 0.022, 0.078 ID 56-104: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.576, -5.958, 0.012, 0.095 ID 57-106: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.584, -5.993, 0.007, 0.091 ID 58-109: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.531, -6.087, 0.012, 0.086 Refinement failed; continuing search without refined metrics. ID 59-111: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.834, -6.132, 0.024, 0.346 [refine-failed] ID 60-112: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.557, -5.902, 0.013, 0.071 ID 61-113: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.599, -6.069, 0.013, 0.086 ID 62-115: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.478, -6.104, 0.010, 0.078 ID 63-117: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.559, -5.999, 0.017, 0.053 ID 64-118: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.573, -5.939, 0.024, 0.068 ID 65-120: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.547, -5.996, 0.010, 0.065 ID 66-121: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.503, -6.019, 0.016, 0.074 ID 67-122: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.615, -5.883, 0.012, 0.097 ID 68-124: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.446, -6.054, 0.012, 0.049 ID 69-125: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.360, -6.006, 0.017, 0.074 ID 70-126: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.486, -5.912, 0.007, 0.096 ID 71-127: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.560, -6.104, 0.019, 0.083 ID 72-128: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.504, -5.934, 0.027, 0.041 ID 73-130: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.447, -5.764, 0.019, 0.078 ID 74-131: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.511, -5.730, 0.028, 0.065 ID 75-138: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.527, -6.121, 0.024, 0.074 ID 76-141: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.527, -6.088, 0.021, 0.081 ID 77-143: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.357, -5.913, 0.009, 0.071 ID 78-144: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.531, -6.082, 0.018, 0.083 ID 79-145: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.555, -6.083, 0.031, 0.155 ID 80-150: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.543, -6.013, 0.009, 0.079 ID 81-152: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.648, -6.116, 0.017, 0.069 ID 82-153: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.522, -6.122, 0.022, 0.066 ID 83-155: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.416, -6.043, 0.015, 0.085 ID 84-156: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.415, -6.020, 0.011, 0.066 ID 85-157: * 26 23 5 C2 3.48 2b 4c 4c 4c 4c 4c 4c , vol=492.2 ų 0.381, -5.969, 0.010, 0.069 [Pair 2/24] vol=369.0 ų, spg=25, dims= 6.133 16.998 3.540: 1 WP choices. WP #1: spg=25, count=29, dof=13, n_wps=13, wyckoff=[['1a'], ['1d', '1c', '1b', '1a'], ['1d', '1d', '1c', '1c', '1b', '1b', '1a', '1a']] [Pair 3/24] vol=738.2 ų, spg=166, dims= 7.081 16.998: 2 WP choices. WP #1: spg=166, count=1, dof=3, n_wps=5, wyckoff=[['3b'], ['9d', '3a'], ['18h', '6c']] ID 86-1: * 39 5 166 R-3m 3.48 3b 9d 3a 18h 6c , vol=738.2 ų 0.556, -5.925, 0.042, 0.088 ID 87-3: * 39 5 166 R-3m 3.48 3b 9d 3a 18h 6c , vol=738.2 ų 0.972, -6.255, 0.005, 0.239 4.242, 0.998, 0.021, -0.2, 12.0s [best-energy-ok] ID 88-5: * 39 5 166 R-3m 3.48 3b 9d 3a 18h 6c , vol=738.2 ų 0.553, -5.924, 0.038, 0.399 ID 89-6: * 39 5 166 R-3m 3.48 3b 9d 3a 18h 6c , vol=738.2 ų 0.883, -5.623, 0.074, 0.093 4.834, 0.998, 0.027, -0.4, 32.9s ID 90-14: * 39 5 166 R-3m 3.48 3b 9d 3a 18h 6c , vol=738.2 ų 0.538, -5.609, 0.044, 0.283 ID 91-15: * 39 5 166 R-3m 3.48 3b 9d 3a 18h 6c , vol=738.2 ų 0.557, -5.925, 0.043, 0.054 ID 92-16: * 39 5 166 R-3m 3.48 3b 9d 3a 18h 6c , vol=738.2 ų 0.551, -5.919, 0.030, 0.423 ID 93-20: * 39 5 166 R-3m 3.48 3b 9d 3a 18h 6c , vol=738.2 ų 0.530, -5.618, 0.046, 0.057 ID 94-22: * 39 5 166 R-3m 3.48 3b 9d 3a 18h 6c , vol=738.2 ų 0.477, -5.291, 0.089, 0.068 ID 95-30: * 39 5 166 R-3m 3.48 3b 9d 3a 18h 6c , vol=738.2 ų 0.556, -5.925, 0.041, 0.074 ID 96-31: * 39 5 166 R-3m 3.48 3b 9d 3a 18h 6c , vol=738.2 ų 0.530, -5.618, 0.046, 0.057 ID 97-32: * 39 5 166 R-3m 3.48 3b 9d 3a 18h 6c , vol=738.2 ų 0.476, -5.291, 0.088, 0.085 ID 98-39: * 39 5 166 R-3m 3.48 3b 9d 3a 18h 6c , vol=738.2 ų 0.569, -3.092, 0.145, 0.073 Metrics: Wr=4.2417, R2=0.9981, Chi2=0.0209, score=-0.2037, accepted=True, E=-6.2555, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.2417, R2=0.9981, Chi2=0.0209 Best structure saved to 0510/cifs/Match_CaMn4S8_166.cif Accepted solution: spg=166, Wr=4.2417, R2=0.9981, Chi2=0.0209, score=-0.2037, E=-6.2555, dE=0.0000, Good fit found early: spg=166, R2=0.9981, Chi2=0.0209, dE_global=0.0000. Stopping search after pair 3/24 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 49.5s 2) Structure inference: 27m 25.1s Total: 33m 14.6s Best solution: spg=166, Wr=4.2417, R2=0.9981, Chi2=0.0209, score=-0.2037, E=-6.2555, dE=0.0000, Return best result in spg=166. Best inferred-SG score observed: -0.2037