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BCo2_140
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBCo2
Crystal Systemtetragonal
Input SG140
Solved SG33
R20.9975
Chi20.0207
Rwp/Wr4.8389
Statusaccepted
Valid Structures189
Candidates1085
Total Time1h 33m 12.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs777
Refined Structures80
Refine Failures2
Reached maximum structure limit and Stop further generation.
Log Preview
ID 118-26: * 24 10 56 Pccn 8.18 8e 8e 4c 4a , vol=208.9 ų 0.793, -6.899, 0.094, 0.065 56.304, 0.667, 2.797, -22.1, 3.2s ID 119-29: * 24 10 56 Pccn 8.18 8e 8e 4c 4a , vol=208.9 ų 0.814, -6.639, 0.242, 0.074 65.453, 0.549, 3.779, -26.1, 12.4s ID 120-32: * 24 10 56 Pccn 8.18 8e 8e 4c 4a , vol=208.9 ų 0.826, -6.879, 0.085, 0.057 58.728, 0.637, 3.043, -23.1, 5.9s ID 121-33: * 24 10 56 Pccn 8.18 8e 8e 4c 4a , vol=208.9 ų 0.723, -6.035, 0.295, 0.085 ID 122-36: * 24 10 56 Pccn 8.18 8e 8e 4c 4a , vol=208.9 ų 0.861, -6.537, 0.275, 0.030 56.089, 0.669, 2.775, -22.0, 7.7s [Pair 25/777] vol=104.4 ų, spg=19, dims= 4.267 4.947 4.948: 1 WP choices. WP #1: spg=19, count=10, dof=9, n_wps=3, wyckoff=[['4a'], ['4a', '4a']] ID 123-2: * 12 12 19 P212121 8.18 4a 4a 4a , vol=104.4 ų 0.928, -7.042, 0.045, 0.068 9.169, 0.991, 0.074, -2.2, 4.8s ID 124-3: * 12 12 19 P212121 8.18 4a 4a 4a , vol=104.4 ų 0.928, -7.042, 0.043, 0.044 8.524, 0.992, 0.064, -1.9, 1.8s ID 125-6: * 12 12 19 P212121 8.18 4a 4a 4a , vol=104.4 ų 0.926, -6.864, 0.131, 0.069 20.362, 0.956, 0.366, -6.8, 41.5s ID 126-7: * 12 12 19 P212121 8.18 4a 4a 4a , vol=104.4 ų 0.362, -6.689, 0.158, 0.000 ID 127-10: * 12 12 19 P212121 8.18 4a 4a 4a , vol=104.4 ų 0.447, -3.968, 0.091, 0.066 ID 128-16: * 12 12 19 P212121 8.18 4a 4a 4a , vol=104.4 ų 0.927, -6.864, 0.131, 0.075 19.822, 0.959, 0.347, -6.6, 41.1s ID 129-17: * 12 12 19 P212121 8.18 4a 4a 4a , vol=104.4 ų 0.360, -6.958, 0.124, 0.000 ID 130-19: * 12 12 19 P212121 8.18 4a 4a 4a , vol=104.4 ų 0.851, -6.579, 0.217, 0.082 25.697, 0.931, 0.583, -9.0, 9.1s ID 131-20: * 12 12 19 P212121 8.18 4a 4a 4a , vol=104.4 ų 0.850, -6.579, 0.216, 0.022 21.650, 0.951, 0.414, -7.3, 34.9s ID 132-23: * 12 12 19 P212121 8.18 4a 4a 4a , vol=104.4 ų 0.886, -6.884, 0.159, 0.095 18.935, 0.962, 0.316, -6.2, 49.5s ID 133-26: * 12 12 19 P212121 8.18 4a 4a 4a , vol=104.4 ų 0.850, -6.580, 0.216, 0.017 25.171, 0.933, 0.559, -8.8, 17.0s ID 134-31: * 12 12 19 P212121 8.18 4a 4a 4a , vol=104.4 ų 0.928, -7.042, 0.044, 0.054 21.033, 0.953, 0.390, -7.1, 6.0s ID 135-32: * 12 12 19 P212121 8.18 4a 4a 4a , vol=104.4 ų 0.928, -7.042, 0.042, 0.079 19.324, 0.961, 0.329, -6.4, 2.9s ID 136-33: * 12 12 19 P212121 8.18 4a 4a 4a , vol=104.4 ų 0.518, -6.926, 0.112, 0.070 ID 137-35: * 12 12 19 P212121 8.18 4a 4a 4a , vol=104.4 ų 0.518, -6.926, 0.112, 0.071 [Pair 26/777] vol=104.4 ų, spg=28, dims= 4.267 4.947 4.948: 1 WP choices. WP #1: spg=28, count=1, dof=9, n_wps=6, wyckoff=[['2c', '2b'], ['2c', '2c', '2b', '2a']] ID 138-2: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.772, -6.760, 0.165, 0.092 56.688, 0.662, 2.835, -22.2, 27.8s ID 139-3: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.782, -6.584, 0.292, 0.065 77.491, 0.368, 5.297, -31.5, 2.1s ID 140-8: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.775, -6.761, 0.162, 0.045 63.921, 0.570, 3.605, -25.4, 14.8s Refinement failed; continuing search without refined metrics. ID 141-10: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.850, -6.727, 0.145, 0.080 [refine-failed] ID 142-11: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.759, -6.687, 0.181, 0.080 71.976, 0.455, 4.570, -29.0, 10.0s ID 143-15: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.778, -6.584, 0.291, 0.069 ID 144-16: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.777, -6.761, 0.162, 0.089 70.034, 0.484, 4.327, -28.2, 14.5s ID 145-19: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.683, -6.665, 0.231, 0.061 ID 146-20: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.782, -6.584, 0.292, 0.050 77.133, 0.374, 5.249, -31.3, 1.5s ID 147-24: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.711, -6.619, 0.214, 0.079 ID 148-25: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.715, -6.493, 0.266, 0.070 ID 149-29: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.715, -6.619, 0.214, 0.078 ID 150-30: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.845, -6.728, 0.148, 0.098 50.888, 0.728, 2.284, -19.7, 43.2s ID 151-31: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.453, -5.914, 0.125, 0.091 ID 152-32: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.786, -6.584, 0.293, 0.097 76.951, 0.377, 5.224, -31.3, 1.5s ID 153-33: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.710, -6.619, 0.213, 0.057 ID 154-34: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.771, -6.761, 0.162, 0.090 78.360, 0.354, 5.417, -31.9, 12.0s ID 155-36: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.774, -6.761, 0.164, 0.067 65.815, 0.544, 3.821, -26.3, 33.9s [Pair 27/777] vol=104.4 ų, spg=28, dims= 4.947 4.948 4.267: 1 WP choices. WP #1: spg=28, count=1, dof=9, n_wps=6, wyckoff=[['2c', '2b'], ['2c', '2c', '2b', '2a']] ID 156-2: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.473, -6.900, 0.139, 0.076 ID 157-3: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.499, -4.672, 0.111, 0.077 ID 158-4: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.744, -5.390, 0.200, 0.071 ID 159-7: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.565, -4.785, 0.245, 0.093 ID 160-8: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.372, -6.844, 0.163, 0.088 ID 161-10: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.476, -6.900, 0.137, 0.089 ID 162-11: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.642, -4.882, 0.031, 0.074 ID 163-13: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.894, -6.580, 0.247, 0.077 56.046, 0.670, 2.771, -22.0, 2.9s ID 164-15: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.481, -6.900, 0.137, 0.072 ID 165-18: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.561, -4.360, 0.247, 0.092 ID 166-19: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.471, -6.900, 0.138, 0.095 ID 167-20: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.481, -6.900, 0.137, 0.072 ID 168-21: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.745, -5.310, 0.191, 0.075 ID 169-22: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.743, -5.278, 0.121, 0.420 ID 170-23: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.894, -6.580, 0.248, 0.059 54.464, 0.688, 2.617, -21.3, 2.2s ID 171-24: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.470, -6.900, 0.137, 0.090 ID 172-28: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.361, -6.846, 0.159, 0.097 ID 173-29: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.894, -6.580, 0.249, 0.078 55.158, 0.680, 2.684, -21.6, 2.2s ID 174-30: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.358, -6.850, 0.147, 0.072 ID 175-31: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.471, -6.900, 0.137, 0.098 ID 176-32: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.481, -6.900, 0.137, 0.087 ID 177-33: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.483, -6.899, 0.137, 0.090 ID 178-34: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.894, -6.580, 0.249, 0.076 55.692, 0.674, 2.736, -21.8, 2.3s ID 179-36: * 12 12 28 Pma2 8.18 2c 2b 2c 2c 2b 2a , vol=104.4 ų 0.411, -6.837, 0.180, 0.086 [Pair 28/777] vol=104.4 ų, spg=33, dims= 4.267 4.947 4.948: 1 WP choices. WP #1: spg=33, count=8, dof=9, n_wps=3, wyckoff=[['4a'], ['4a', '4a']] ID 180-2: * 12 12 33 Pna21 8.18 4a 4a 4a , vol=104.4 ų 0.398, -6.855, 0.159, 0.090 ID 181-3: * 12 12 33 Pna21 8.18 4a 4a 4a , vol=104.4 ų 0.923, -7.217, 0.001, 0.063 4.839, 0.998, 0.021, -0.4, 1.6s [best-energy-ok] ID 182-5: * 12 12 33 Pna21 8.18 4a 4a 4a , vol=104.4 ų 0.359, -5.794, 0.203, 0.048 ID 183-7: * 12 12 33 Pna21 8.18 4a 4a 4a , vol=104.4 ų 0.360, -6.958, 0.124, 0.000 ID 184-11: * 12 12 33 Pna21 8.18 4a 4a 4a , vol=104.4 ų 0.359, -5.794, 0.203, 0.062 ID 185-17: * 12 12 33 Pna21 8.18 4a 4a 4a , vol=104.4 ų 0.362, -6.689, 0.158, 0.000 ID 186-20: * 12 12 33 Pna21 8.18 4a 4a 4a , vol=104.4 ų 0.928, -7.042, 0.042, 0.080 19.348, 0.961, 0.330, -6.4, 3.2s ID 187-31: * 12 12 33 Pna21 8.18 4a 4a 4a , vol=104.4 ų 0.928, -7.042, 0.042, 0.090 8.524, 0.992, 0.064, -1.9, 1.9s ID 188-33: * 12 12 33 Pna21 8.18 4a 4a 4a , vol=104.4 ų 0.411, -6.854, 0.078, 0.058 ID 189-35: * 12 12 33 Pna21 8.18 4a 4a 4a , vol=104.4 ų 0.410, -6.854, 0.078, 0.057 Metrics: Wr=4.8389, R2=0.9975, Chi2=0.0207, score=-0.4434, accepted=True, E=-7.2166, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.8389, R2=0.9975, Chi2=0.0207 Best structure saved to 0510/cifs/Match_BCo2_33.cif Accepted solution: spg=33, Wr=4.8389, R2=0.9975, Chi2=0.0207, score=-0.4434, E=-7.2166, dE=0.0000, Good fit found early: spg=33, R2=0.9975, Chi2=0.0207, dE_global=0.0000. Stopping search after pair 28/777 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 15m 40.7s 2) Structure inference: 1h 17m 32.1s Total: 1h 33m 12.8s Best solution: spg=33, Wr=4.8389, R2=0.9975, Chi2=0.0207, score=-0.4434, E=-7.2166, dE=0.0000, Return best result in spg=33. Best inferred-SG score observed: -0.4434