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Ca6Cr2HN6_148
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCa6Cr2HN6
Crystal Systemtrigonal
Input SG148
Solved SG148
R20.9982
Chi20.0361
Rwp/Wr4.0839
Statusaccepted
Valid Structures104
Candidates6
Total Time50m 50.1s
Search Details
Phase 1 SGs134
Phase 2 Pairs5
Refined Structures76
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 20-29: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.908, -6.505, 0.026, 0.100 4.480, 0.998, 0.043, -0.3, 4.3s ID 21-31: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.952, -6.524, 0.003, 0.074 4.156, 0.998, 0.037, -0.2, 4.0s [best-energy-ok] ID 22-33: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.913, -6.505, 0.026, 0.072 4.903, 0.997, 0.052, -0.5, 4.4s ID 23-36: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.952, -6.524, 0.003, 0.086 4.856, 0.997, 0.051, -0.5, 3.2s ID 24-37: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.909, -6.505, 0.027, 0.076 4.902, 0.997, 0.052, -0.5, 4.1s ID 25-38: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.946, -6.514, 0.001, 0.316 4.177, 0.998, 0.038, -0.2, 3.5s ID 26-39: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.956, -6.524, 0.001, 0.076 4.256, 0.998, 0.039, -0.2, 3.7s ID 27-40: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.911, -6.505, 0.025, 0.053 4.519, 0.998, 0.044, -0.3, 3.2s ID 28-41: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.903, -6.505, 0.027, 0.083 4.337, 0.998, 0.041, -0.2, 2.7s ID 29-43: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.742, -4.920, 0.022, 0.079 ID 30-44: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.954, -6.524, 0.001, 0.087 4.842, 0.997, 0.051, -0.5, 5.3s ID 31-46: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.613, -6.343, 0.077, 0.070 ID 32-47: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.915, -6.504, 0.025, 0.203 5.402, 0.997, 0.063, -0.7, 3.6s ID 33-48: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.673, -5.283, 0.025, 0.089 ID 34-50: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.583, -6.175, 0.123, 0.076 ID 35-51: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.441, -3.921, 0.222, 0.087 ID 36-52: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.955, -6.525, 0.000, 0.086 4.179, 0.998, 0.038, -0.2, 5.7s ID 37-55: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.953, -6.525, 0.001, 0.079 4.198, 0.998, 0.038, -0.2, 5.1s ID 38-57: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.743, -5.549, 0.013, 0.081 ID 39-61: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.551, -5.157, 0.037, 0.062 ID 40-63: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.910, -6.505, 0.026, 0.065 4.902, 0.997, 0.052, -0.5, 5.2s ID 41-65: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.954, -6.525, 0.001, 0.086 4.185, 0.998, 0.038, -0.2, 13.3s ID 42-68: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.909, -6.505, 0.026, 0.087 4.516, 0.998, 0.044, -0.3, 3.4s ID 43-69: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.749, -5.584, 0.012, 0.072 ID 44-70: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.866, -5.490, 0.048, 0.097 59.294, 0.619, 7.620, -24.3, 3.1s ID 45-71: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.908, -6.505, 0.027, 0.077 5.402, 0.997, 0.063, -0.7, 4.1s ID 46-72: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.912, -6.504, 0.025, 0.071 5.402, 0.997, 0.063, -0.7, 4.0s ID 47-73: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.908, -6.504, 0.024, 0.076 4.345, 0.998, 0.041, -0.2, 3.0s ID 48-79: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.956, -6.524, 0.001, 0.071 4.856, 0.997, 0.051, -0.5, 3.9s ID 49-80: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.893, -6.481, 0.035, 0.311 4.240, 0.998, 0.039, -0.2, 3.2s ID 50-81: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.956, -6.524, 0.001, 0.098 4.084, 0.998, 0.036, -0.1, 3.3s [best-energy-ok] ID 51-82: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.941, -6.508, 0.006, 0.334 4.865, 0.997, 0.051, -0.5, 4.0s ID 52-83: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.738, -4.811, 0.067, 0.078 ID 53-86: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.953, -6.524, 0.002, 0.068 4.180, 0.998, 0.038, -0.2, 3.2s ID 54-87: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.912, -6.505, 0.025, 0.076 4.498, 0.998, 0.044, -0.3, 3.2s ID 55-89: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.908, -6.505, 0.026, 0.040 4.191, 0.998, 0.038, -0.2, 3.2s ID 56-90: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.953, -6.525, 0.002, 0.092 4.168, 0.998, 0.038, -0.2, 3.5s ID 57-92: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.953, -6.525, 0.004, 0.069 4.199, 0.998, 0.038, -0.2, 4.9s ID 58-93: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.909, -6.505, 0.027, 0.088 4.921, 0.997, 0.052, -0.5, 4.2s ID 59-94: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.954, -6.524, 0.003, 0.061 4.179, 0.998, 0.038, -0.2, 3.6s ID 60-96: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.523, -4.627, 0.174, 0.053 ID 61-100: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.956, -6.524, 0.002, 0.077 4.890, 0.997, 0.052, -0.5, 4.1s ID 62-101: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.911, -6.505, 0.026, 0.090 5.404, 0.997, 0.063, -0.7, 3.2s ID 63-107: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.743, -4.993, 0.078, 0.072 ID 64-109: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.742, -5.550, 0.013, 0.052 ID 65-110: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.638, -5.763, 0.001, 0.248 ID 66-112: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.911, -6.505, 0.027, 0.078 4.602, 0.998, 0.046, -0.4, 2.4s ID 67-113: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.955, -6.525, 0.000, 0.098 4.177, 0.998, 0.038, -0.2, 3.4s ID 68-114: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.497, -4.944, 0.055, 0.071 ID 69-115: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.614, -5.302, 0.012, 0.076 ID 70-118: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.796, -5.516, 0.009, 0.350 70.342, 0.463, 10.725, -29.6, 2.8s ID 71-119: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.907, -6.505, 0.025, 0.076 4.334, 0.998, 0.041, -0.2, 2.7s ID 72-120: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.911, -6.505, 0.024, 0.071 4.190, 0.998, 0.038, -0.2, 2.8s ID 73-121: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.913, -6.505, 0.026, 0.089 4.191, 0.998, 0.038, -0.2, 2.5s ID 74-122: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.903, -6.505, 0.026, 0.097 4.347, 0.998, 0.041, -0.3, 2.5s ID 75-124: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.905, -6.505, 0.027, 0.072 4.919, 0.997, 0.052, -0.5, 3.9s ID 76-125: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.913, -6.505, 0.026, 0.092 4.536, 0.998, 0.045, -0.3, 3.0s ID 77-132: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.953, -6.525, 0.003, 0.082 4.198, 0.998, 0.038, -0.2, 4.2s ID 78-134: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.710, -4.920, 0.025, 0.086 ID 79-135: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.907, -6.505, 0.025, 0.061 4.257, 0.998, 0.039, -0.2, 3.0s ID 80-136: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.909, -6.505, 0.025, 0.096 4.344, 0.998, 0.041, -0.2, 12.6s ID 81-138: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.904, -6.500, 0.032, 0.226 4.190, 0.998, 0.038, -0.2, 2.6s ID 82-139: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.906, -6.505, 0.026, 0.083 4.903, 0.997, 0.052, -0.5, 4.1s ID 83-141: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.676, -5.185, 0.106, 0.069 ID 84-145: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.909, -6.505, 0.025, 0.048 4.356, 0.998, 0.041, -0.3, 3.3s ID 85-146: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.653, -5.829, 0.149, 0.093 ID 86-148: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.954, -6.525, 0.002, 0.089 4.274, 0.998, 0.040, -0.2, 4.1s ID 87-149: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.954, -6.524, 0.003, 0.067 5.487, 0.997, 0.065, -0.7, 3.8s ID 88-150: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.952, -6.524, 0.002, 0.097 4.849, 0.997, 0.051, -0.5, 3.6s ID 89-153: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.954, -6.524, 0.002, 0.052 4.197, 0.998, 0.038, -0.2, 5.0s ID 90-155: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.753, -5.584, 0.016, 0.092 ID 91-158: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.913, -6.505, 0.026, 0.070 4.238, 0.998, 0.039, -0.2, 2.8s ID 92-159: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.909, -6.505, 0.026, 0.048 5.406, 0.997, 0.063, -0.7, 3.2s ID 93-160: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.584, -6.173, 0.111, 0.093 ID 94-161: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.912, -6.505, 0.027, 0.067 5.399, 0.997, 0.063, -0.7, 3.6s ID 95-162: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.725, -4.906, 0.039, 0.080 ID 96-163: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.956, -6.524, 0.001, 0.072 4.407, 0.998, 0.042, -0.3, 6.2s ID 97-164: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.911, -6.505, 0.026, 0.064 5.399, 0.997, 0.063, -0.7, 4.2s ID 98-166: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.387, -5.531, 0.083, 0.093 ID 99-170: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.733, -5.136, 0.006, 0.071 ID 100-171: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.904, -6.505, 0.026, 0.082 5.404, 0.997, 0.063, -0.7, 4.2s ID 101-172: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.766, -6.215, 0.041, 0.088 78.482, 0.332, 13.350, -33.6, 2.2s ID 102-173: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.752, -5.584, 0.016, 0.057 ID 103-176: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.909, -6.505, 0.026, 0.080 5.403, 0.997, 0.063, -0.7, 4.2s ID 104-177: * 45 9 148 R-3 3.31 18f 6c 3a 18f , vol=646.0 ų 0.742, -5.823, 0.019, 0.070 Metrics: Wr=4.0839, R2=0.9982, Chi2=0.0361, score=-0.1435, accepted=True, E=-6.5238, dE=0.0010 Early stop: excellent solution found. Final refinement results: Wr=4.0839, R2=0.9982, Chi2=0.0361 Best structure saved to 0510/cifs/Match_Ca6Cr2HN6_148.cif Accepted solution: spg=148, Wr=4.0839, R2=0.9982, Chi2=0.0361, score=-0.1435, E=-6.5238, dE=0.0010, Good fit found early: spg=148, R2=0.9982, Chi2=0.0361, dE_global=0.0010. Stopping search after pair 1/5 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 38.5s 2) Structure inference: 41m 11.6s Total: 50m 50.1s Best solution: spg=148, Wr=4.0839, R2=0.9982, Chi2=0.0361, score=-0.1435, E=-6.5238, dE=0.0010, Return best result in spg=148. Best inferred-SG score observed: -0.1435