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Cu2Sb3U3_194
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCu2Sb3U3
Crystal Systemhexagonal
Input SG194
Solved SG194
R20.9989
Chi20.0164
Rwp/Wr3.3067
Statusaccepted
Valid Structures63
Candidates437
Total Time40m 59.2s
Search Details
Phase 1 SGs133
Phase 2 Pairs177
Refined Structures43
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
[Pair 6/177] vol=379.4 ų, spg=59, dims= 4.405 22.568 3.817: 1 WP choices. WP #1: spg=59, count=1, dof=8, n_wps=8, wyckoff=[['2b', '2a'], ['2b', '2b', '2a'], ['2b', '2a', '2a']] [Pair 7/177] vol=379.4 ų, spg=59, dims= 22.568 4.405 3.817: 1 WP choices. WP #1: spg=59, count=1, dof=8, n_wps=8, wyckoff=[['2b', '2a'], ['2b', '2b', '2a'], ['2b', '2a', '2a']] [Pair 8/177] vol=758.4 ų, spg=47, dims= 7.628 22.570 4.405: 2 WP choices. WP #1: spg=47, count=3, dof=14, n_wps=18, wyckoff=[['2t', '2s', '2r', '2q'], ['2t', '2s', '2s', '2r', '2r', '2q'], ['2t', '2t', '2q', '2q', '1g', '1e', '1d', '1b']] WP #2: spg=47, count=3, dof=14, n_wps=18, wyckoff=[['2t', '2s', '2r', '2q'], ['2t', '2t', '2q', '2q', '1g', '1e', '1d', '1b'], ['2t', '2s', '2s', '2r', '2r', '2q']] [Pair 9/177] vol=758.4 ų, spg=47, dims= 22.570 7.628 4.405: 2 WP choices. WP #1: spg=47, count=3, dof=14, n_wps=18, wyckoff=[['2t', '2s', '2r', '2q'], ['2t', '2s', '2s', '2r', '2r', '2q'], ['2t', '2t', '2q', '2q', '1g', '1e', '1d', '1b']] WP #2: spg=47, count=3, dof=14, n_wps=18, wyckoff=[['2t', '2s', '2r', '2q'], ['2t', '2t', '2q', '2q', '1g', '1e', '1d', '1b'], ['2t', '2s', '2s', '2r', '2r', '2q']] [Pair 10/177] vol=379.2 ų, spg=194, dims= 4.405 22.570: 4 WP choices. WP #1: spg=194, count=1, dof=3, n_wps=5, wyckoff=[['4e'], ['4f', '2c'], ['4f', '2a']] ID 1-2: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.897, -6.597, 0.034, 0.320 20.168, 0.958, 0.609, -6.8, 11.0s [best-energy-ok] ID 2-6: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.814, -6.489, 0.060, 0.163 62.788, 0.594, 5.907, -25.4, 3.4s ID 3-7: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.849, -6.797, 0.025, 0.208 54.905, 0.690, 4.517, -21.8, 2.1s ID 4-8: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.561, -6.459, 0.065, 0.270 ID 5-10: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.760, -6.669, 0.024, 0.081 65.531, 0.558, 6.435, -26.7, 1.8s ID 6-11: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.897, -6.598, 0.035, 0.273 20.165, 0.958, 0.609, -6.8, 4.4s ID 7-12: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.816, -6.490, 0.061, 0.095 61.971, 0.605, 5.755, -25.0, 3.9s ID 8-15: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.559, -6.461, 0.065, 0.070 ID 9-21: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.770, -6.670, 0.023, 0.058 67.581, 0.530, 6.844, -27.6, 3.1s ID 10-22: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.758, -6.670, 0.021, 0.182 69.195, 0.507, 7.174, -28.4, 3.3s ID 11-25: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.555, -6.460, 0.066, 0.183 ID 12-26: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.905, -6.603, 0.038, 0.076 22.073, 0.950, 0.730, -7.6, 3.7s ID 13-27: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.748, -6.662, 0.020, 0.092 69.068, 0.509, 7.148, -28.3, 3.2s ID 14-29: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.915, -6.707, 0.051, 0.425 22.803, 0.946, 0.779, -7.9, 7.3s ID 15-30: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.898, -6.765, 0.018, 0.068 18.459, 0.965, 0.511, -6.0, 4.1s [best-energy-ok] ID 16-32: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.896, -6.600, 0.039, 0.140 20.465, 0.957, 0.628, -6.9, 4.3s ID 17-38: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.609, -6.396, 0.010, 0.065 ID 18-42: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.912, -6.606, 0.039, 0.086 21.209, 0.954, 0.674, -7.2, 4.1s ID 19-43: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.903, -6.765, 0.018, 0.033 18.657, 0.964, 0.522, -6.1, 4.1s ID 20-45: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.898, -6.765, 0.018, 0.066 18.377, 0.965, 0.506, -6.0, 4.1s [best-energy-ok] ID 21-46: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.754, -6.665, 0.022, 0.100 68.501, 0.517, 7.031, -28.0, 4.3s ID 22-47: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.901, -6.603, 0.038, 0.063 21.184, 0.954, 0.672, -7.2, 4.1s ID 23-48: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.855, -6.797, 0.025, 0.117 54.113, 0.699, 4.388, -21.5, 2.3s ID 24-53: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.561, -6.459, 0.065, 0.270 ID 25-55: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.773, -6.671, 0.025, 0.073 66.874, 0.540, 6.701, -27.3, 3.3s ID 26-56: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.900, -6.601, 0.037, 0.177 20.829, 0.955, 0.650, -7.0, 3.8s ID 27-57: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.826, -6.793, 0.023, 0.348 58.525, 0.648, 5.132, -23.5, 2.2s ID 28-61: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.752, -6.662, 0.021, 0.074 68.193, 0.522, 6.968, -27.9, 3.6s ID 29-62: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.916, -6.710, 0.051, 0.035 21.585, 0.952, 0.698, -7.3, 6.3s ID 30-63: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.852, -6.797, 0.025, 0.094 54.591, 0.693, 4.466, -21.7, 2.4s ID 31-65: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.558, -6.461, 0.066, 0.098 ID 32-66: * 16 5 194 P63/mmc 10.57 4e 4f 2c 4f 2a , vol=379.2 ų 0.812, -6.483, 0.060, 0.473 63.677, 0.583, 6.076, -25.8, 3.4s Metrics: Wr=18.3768, R2=0.9653, Chi2=0.5060, score=-6.0041, accepted=False, E=-6.7646, dE=0.0328 Final refinement results: Wr=18.3768, R2=0.9653, Chi2=0.5060 Best structure saved to 0510/cifs/Match_Cu2Sb3U3_194.cif WP #2: spg=194, count=1, dof=3, n_wps=5, wyckoff=[['4e'], ['4f', '2a'], ['4f', '2c']] ID 33-3: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.945, -6.436, 0.008, 0.049 18.544, 0.965, 0.515, -6.1, 3.4s ID 34-6: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.710, -6.375, 0.028, 0.090 71.385, 0.476, 7.636, -29.4, 8.6s ID 35-8: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.621, -6.356, 0.012, 0.201 ID 36-10: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.755, -6.409, 0.068, 0.096 67.192, 0.535, 6.765, -27.4, 2.6s ID 37-12: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.709, -6.375, 0.028, 0.087 71.678, 0.471, 7.699, -29.5, 9.4s ID 38-15: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.615, -6.359, 0.007, 0.049 ID 39-21: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.738, -6.403, 0.068, 0.334 69.019, 0.510, 7.138, -28.3, 10.1s ID 40-22: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.739, -6.392, 0.071, 0.431 68.820, 0.513, 7.097, -28.2, 2.8s ID 41-25: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.605, -6.355, 0.003, 0.245 ID 42-26: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.981, -6.903, 0.011, 0.093 3.584, 0.999, 0.019, 0.1, 4.7s [best-energy-ok] ID 43-27: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.752, -6.410, 0.067, 0.060 67.405, 0.533, 6.808, -27.5, 2.6s ID 44-28: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.697, -6.632, 0.033, 0.089 ID 45-29: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.985, -6.915, 0.012, 0.080 3.314, 0.999, 0.016, 0.2, 3.6s [best-energy-ok] ID 46-30: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.951, -6.434, 0.009, 0.100 18.413, 0.965, 0.508, -6.0, 3.5s ID 47-35: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.583, -6.362, 0.067, 0.072 ID 48-38: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.583, -6.362, 0.067, 0.090 ID 49-41: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.708, -6.375, 0.028, 0.090 ID 50-42: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.981, -6.903, 0.011, 0.095 3.581, 0.999, 0.019, 0.1, 4.8s ID 51-43: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.699, -6.632, 0.031, 0.060 ID 52-45: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.945, -6.436, 0.009, 0.049 18.530, 0.965, 0.515, -6.1, 3.9s ID 53-46: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.754, -6.410, 0.067, 0.040 ID 54-47: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.977, -6.895, 0.011, 0.153 3.621, 0.999, 0.020, 0.0, 4.8s ID 55-48: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.748, -6.612, 0.032, 0.442 70.894, 0.483, 7.531, -29.1, 2.7s ID 56-52: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.951, -6.425, 0.011, 0.319 17.630, 0.968, 0.466, -5.7, 3.8s ID 57-53: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.621, -6.356, 0.012, 0.201 ID 58-55: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.754, -6.410, 0.067, 0.030 ID 59-56: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.981, -6.903, 0.011, 0.091 3.584, 0.999, 0.019, 0.1, 5.0s ID 60-62: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.986, -6.916, 0.012, 0.077 3.307, 0.999, 0.016, 0.2, 3.6s [best-energy-ok] ID 61-63: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.695, -6.630, 0.034, 0.277 ID 62-65: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.618, -6.358, 0.009, 0.115 ID 63-66: * 16 5 194 P63/mmc 10.57 4e 4f 2a 4f 2c , vol=379.2 ų 0.700, -6.372, 0.032, 0.310 Metrics: Wr=3.3067, R2=0.9989, Chi2=0.0164, score=0.1724, accepted=True, E=-6.9156, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.3067, R2=0.9989, Chi2=0.0164 Best structure saved to 0510/cifs/Match_Cu2Sb3U3_194.cif Accepted solution: spg=194, Wr=3.3067, R2=0.9989, Chi2=0.0164, score=0.1724, E=-6.9156, dE=0.0000, Good fit found early: spg=194, R2=0.9989, Chi2=0.0164, dE_global=0.0000. Stopping search after pair 10/177 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 32.8s 2) Structure inference: 27m 26.4s Total: 40m 59.2s Best solution: spg=194, Wr=3.3067, R2=0.9989, Chi2=0.0164, score=0.1724, E=-6.9156, dE=0.0000, Return best result in spg=194. Best inferred-SG score observed: 0.1724