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InMo6NaSe6_174
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaInMo6NaSe6
Crystal Systemhexagonal
Input SG174
Solved SG174
R20.9986
Chi20.0106
Rwp/Wr3.7255
Statusaccepted
Valid Structures70
Candidates129
Total Time31m 07.7s
Search Details
Phase 1 SGs107
Phase 2 Pairs66
Refined Structures31
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
[Pair 2/66] vol=724.3 ų, spg=12, dims= 13.194 16.660 4.524 46.750: 1 WP choices. WP #1: spg=12, count=1, dof=12, n_wps=8, wyckoff=[['2d'], ['4i', '4i', '4i'], ['2b'], ['4i', '4i', '4i']] [Pair 3/66] vol=181.1 ų, spg=25, dims= 8.330 4.809 4.522: 1 WP choices. WP #1: spg=25, count=1, dof=14, n_wps=10, wyckoff=[['1a'], ['2h', '2h', '1b', '1a'], ['1b'], ['2h', '2h', '1b', '1a']] [Pair 4/66] vol=181.1 ų, spg=25, dims= 4.522 8.330 4.809: 1 WP choices. WP #1: spg=25, count=1, dof=14, n_wps=10, wyckoff=[['1a'], ['2h', '2h', '1b', '1a'], ['1b'], ['2h', '2h', '1b', '1a']] [Pair 5/66] vol=724.7 ų, spg=12, dims= 18.945 9.621 4.524 61.490: 1 WP choices. WP #1: spg=12, count=1, dof=12, n_wps=8, wyckoff=[['2d'], ['4i', '4i', '4i'], ['2b'], ['4i', '4i', '4i']] ID 1-5: * 28 16 12 C2/m 5.44 2d 4i 4i 4i 2b 4i 4i 4i , vol=724.7 ų 0.258, -4.324, 0.198, 0.090 ID 2-8: * 28 16 12 C2/m 5.44 2d 4i 4i 4i 2b 4i 4i 4i , vol=724.7 ų 0.172, -4.873, 0.144, 0.087 ID 3-18: * 28 16 12 C2/m 5.44 2d 4i 4i 4i 2b 4i 4i 4i , vol=724.7 ų 0.182, -4.966, 0.119, 0.050 ID 4-22: * 28 16 12 C2/m 5.44 2d 4i 4i 4i 2b 4i 4i 4i , vol=724.7 ų 0.182, -4.966, 0.119, 0.090 ID 5-25: * 28 16 12 C2/m 5.44 2d 4i 4i 4i 2b 4i 4i 4i , vol=724.7 ų 0.202, -4.518, 0.149, 0.087 ID 6-32: * 28 16 12 C2/m 5.44 2d 4i 4i 4i 2b 4i 4i 4i , vol=724.7 ų 0.338, -2.596, 0.103, 0.400 ID 7-38: * 28 16 12 C2/m 5.44 2d 4i 4i 4i 2b 4i 4i 4i , vol=724.7 ų 0.171, -4.861, 0.146, 0.247 ID 8-39: * 28 16 12 C2/m 5.44 2d 4i 4i 4i 2b 4i 4i 4i , vol=724.7 ų 0.190, -4.715, 0.131, 0.085 ID 9-43: * 28 16 12 C2/m 5.44 2d 4i 4i 4i 2b 4i 4i 4i , vol=724.7 ų 0.231, -4.533, 0.154, 0.183 ID 10-48: * 28 16 12 C2/m 5.44 2d 4i 4i 4i 2b 4i 4i 4i , vol=724.7 ų 0.178, -4.567, 0.143, 0.112 ID 11-52: * 28 16 12 C2/m 5.44 2d 4i 4i 4i 2b 4i 4i 4i , vol=724.7 ų 0.151, -4.814, 0.137, 0.092 ID 12-65: * 28 16 12 C2/m 5.44 2d 4i 4i 4i 2b 4i 4i 4i , vol=724.7 ų 0.175, -4.939, 0.131, 0.085 ID 13-66: * 28 16 12 C2/m 5.44 2d 4i 4i 4i 2b 4i 4i 4i , vol=724.7 ų 0.190, -4.652, 0.130, 0.077 ID 14-69: * 28 16 12 C2/m 5.44 2d 4i 4i 4i 2b 4i 4i 4i , vol=724.7 ų 0.177, -4.569, 0.143, 0.081 ID 15-70: * 28 16 12 C2/m 5.44 2d 4i 4i 4i 2b 4i 4i 4i , vol=724.7 ų 0.220, -4.664, 0.145, 0.094 ID 16-72: * 28 16 12 C2/m 5.44 2d 4i 4i 4i 2b 4i 4i 4i , vol=724.7 ų 0.176, -4.554, 0.142, 0.065 ID 17-74: * 28 16 12 C2/m 5.44 2d 4i 4i 4i 2b 4i 4i 4i , vol=724.7 ų 0.175, -4.939, 0.131, 0.087 ID 18-85: * 28 16 12 C2/m 5.44 2d 4i 4i 4i 2b 4i 4i 4i , vol=724.7 ų 0.182, -4.966, 0.120, 0.067 ID 19-88: * 28 16 12 C2/m 5.44 2d 4i 4i 4i 2b 4i 4i 4i , vol=724.7 ų 0.195, -4.516, 0.139, 0.095 ID 20-94: * 28 16 12 C2/m 5.44 2d 4i 4i 4i 2b 4i 4i 4i , vol=724.7 ų 0.187, -4.699, 0.155, 0.063 ID 21-101: * 28 16 12 C2/m 5.44 2d 4i 4i 4i 2b 4i 4i 4i , vol=724.7 ų 0.172, -4.870, 0.148, 0.180 ID 22-108: * 28 16 12 C2/m 5.44 2d 4i 4i 4i 2b 4i 4i 4i , vol=724.7 ų 0.203, -4.781, 0.153, 0.067 ID 23-115: * 28 16 12 C2/m 5.44 2d 4i 4i 4i 2b 4i 4i 4i , vol=724.7 ų 0.174, -4.896, 0.126, 0.082 ID 24-119: * 28 16 12 C2/m 5.44 2d 4i 4i 4i 2b 4i 4i 4i , vol=724.7 ų 0.167, -4.853, 0.157, 0.077 ID 25-120: * 28 16 12 C2/m 5.44 2d 4i 4i 4i 2b 4i 4i 4i , vol=724.7 ų 0.180, -4.964, 0.114, 0.069 ID 26-132: * 28 16 12 C2/m 5.44 2d 4i 4i 4i 2b 4i 4i 4i , vol=724.7 ų 0.195, -4.515, 0.138, 0.097 [Pair 6/66] vol=362.3 ų, spg=174, dims= 9.618 4.522: 1 WP choices. WP #1: spg=174, count=2, dof=8, n_wps=6, wyckoff=[['1b'], ['3k', '3j'], ['1e'], ['3k', '3j']] ID 27-2: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.898, -6.362, 0.009, 0.082 9.488, 0.991, 0.069, -2.3, 10.9s [best-energy-ok] ID 28-4: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.944, -6.941, 0.010, 0.092 3.776, 0.999, 0.011, -0.0, 4.0s [best-energy-ok] ID 29-5: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.909, -6.364, 0.008, 0.068 8.104, 0.993, 0.050, -1.8, 3.2s ID 30-6: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.910, -6.940, 0.007, 0.084 7.316, 0.995, 0.041, -1.4, 4.4s ID 31-9: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.440, -6.166, 0.034, 0.095 ID 32-10: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.905, -6.438, 0.042, 0.076 33.581, 0.885, 0.862, -12.3, 7.0s ID 33-13: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.649, -6.320, 0.042, 0.067 ID 34-16: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.812, -5.254, 0.070, 0.332 52.180, 0.723, 2.081, -20.2, 4.4s ID 35-17: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.644, -5.659, 0.054, 0.205 ID 36-18: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.529, -6.224, 0.042, 0.401 ID 37-20: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.932, -6.507, 0.040, 0.067 27.702, 0.922, 0.587, -9.8, 4.9s ID 38-21: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.843, -6.238, 0.014, 0.231 43.364, 0.809, 1.437, -16.4, 5.8s ID 39-22: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.890, -6.380, 0.040, 0.086 38.624, 0.848, 1.140, -14.4, 6.7s ID 40-23: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.895, -6.448, 0.014, 0.096 11.239, 0.987, 0.097, -3.0, 4.9s ID 41-25: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.887, -6.421, 0.009, 0.236 27.008, 0.926, 0.558, -9.5, 5.7s ID 42-26: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.919, -6.374, 0.013, 0.095 9.108, 0.992, 0.063, -2.2, 4.2s ID 43-28: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.458, -6.140, 0.031, 0.273 ID 44-29: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.672, -6.131, 0.048, 0.090 ID 45-30: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.483, -6.026, 0.010, 0.095 ID 46-31: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.906, -6.438, 0.041, 0.096 34.129, 0.881, 0.890, -12.5, 6.3s ID 47-32: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.975, -6.937, 0.007, 0.065 3.747, 0.999, 0.011, -0.0, 3.2s [best-energy-ok] ID 48-35: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.940, -6.382, 0.012, 0.093 9.083, 0.992, 0.063, -2.2, 3.7s ID 49-36: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.696, -6.114, 0.009, 0.082 ID 50-37: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.537, -6.265, 0.052, 0.096 ID 51-38: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.970, -6.941, 0.010, 0.098 3.786, 0.999, 0.011, -0.0, 3.8s ID 52-39: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.929, -6.182, 0.005, 0.097 7.138, 0.995, 0.039, -1.4, 4.1s ID 53-41: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.894, -6.380, 0.040, 0.066 38.044, 0.853, 1.106, -14.2, 7.9s ID 54-42: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.936, -6.941, 0.007, 0.079 3.726, 0.999, 0.011, 0.0, 4.2s [best-energy-ok] ID 55-47: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.546, -6.265, 0.051, 0.084 ID 56-48: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.795, -6.277, 0.010, 0.092 53.710, 0.706, 2.205, -20.9, 4.2s ID 57-49: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.904, -6.439, 0.042, 0.058 31.623, 0.898, 0.764, -11.5, 8.4s ID 58-50: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.905, -6.438, 0.042, 0.118 33.596, 0.885, 0.863, -12.3, 6.7s ID 59-51: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.519, -6.141, 0.022, 0.256 ID 60-52: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.462, -6.028, 0.009, 0.094 ID 61-53: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.632, -5.645, 0.025, 0.070 ID 62-55: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.974, -5.396, 0.029, 0.191 5.646, 0.997, 0.024, -0.8, 4.0s ID 63-56: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.934, -6.507, 0.040, 0.053 27.276, 0.924, 0.569, -9.6, 5.2s ID 64-58: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.910, -6.365, 0.008, 0.078 8.690, 0.992, 0.058, -2.0, 4.0s ID 65-60: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.934, -6.506, 0.041, 0.080 26.697, 0.927, 0.545, -9.4, 4.9s ID 66-64: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.901, -6.438, 0.044, 0.096 36.532, 0.864, 1.020, -13.5, 6.9s ID 67-65: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.969, -6.939, 0.009, 0.088 3.761, 0.999, 0.011, -0.0, 3.7s ID 68-66: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.906, -6.438, 0.042, 0.093 31.078, 0.902, 0.738, -11.2, 5.6s ID 69-71: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.903, -6.438, 0.042, 0.095 35.921, 0.869, 0.986, -13.3, 5.1s ID 70-72: * 14 10 174 P-6 5.44 1b 3k 3j 1e 3k 3j , vol=362.3 ų 0.900, -6.170, 0.008, 0.129 17.046, 0.970, 0.222, -5.4, 13.2s Metrics: Wr=3.7255, R2=0.9986, Chi2=0.0106, score=0.0055, accepted=True, E=-6.9413, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.7255, R2=0.9986, Chi2=0.0106 Best structure saved to 0510/cifs/Match_InMo6NaSe6_174.cif Accepted solution: spg=174, Wr=3.7255, R2=0.9986, Chi2=0.0106, score=0.0055, E=-6.9413, dE=0.0001, Good fit found early: spg=174, R2=0.9986, Chi2=0.0106, dE_global=0.0001. Stopping search after pair 6/66 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 38.4s 2) Structure inference: 20m 29.3s Total: 31m 07.7s Best solution: spg=174, Wr=3.7255, R2=0.9986, Chi2=0.0106, score=0.0055, E=-6.9413, dE=0.0001, Return best result in spg=174. Best inferred-SG score observed: 0.0055