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N3WY_63
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaN3WY
Crystal Systemorthorhombic
Input SG63
Solved SG19
R20.9986
Chi20.0272
Rwp/Wr3.6421
Statusaccepted
Valid Structures173
Candidates631
Total Time1h 49m 13.5s
Search Details
Phase 1 SGs53
Phase 2 Pairs218
Refined Structures54
Refine Failures5
Reached maximum structure limit and Stop further generation.
Log Preview
ID 100-44: * 20 10 53 Pmna 7.50 8i 4h 4f 4g , vol=278.7 ų 0.818, -6.937, 0.185, 0.015 [refine-failed] ID 101-45: * 20 10 53 Pmna 7.50 8i 4h 4f 4g , vol=278.7 ų 0.802, -8.641, 0.128, 0.063 66.302, 0.541, 9.007, -27.5, 31.2s [Pair 11/218] vol=278.7 ų, spg=53, dims= 3.464 6.071 13.255: 2 WP choices. WP #1: spg=53, count=1, dof=7, n_wps=4, wyckoff=[['8i', '4h'], ['4g'], ['4f']] ID 102-11: * 20 10 53 Pmna 7.50 8i 4h 4g 4f , vol=278.7 ų 0.369, -4.751, 0.125, 0.159 ID 103-12: * 20 10 53 Pmna 7.50 8i 4h 4g 4f , vol=278.7 ų 0.340, -4.631, 0.046, 0.076 ID 104-31: * 20 10 53 Pmna 7.50 8i 4h 4g 4f , vol=278.7 ų 0.328, -5.085, 0.037, 0.051 ID 105-43: * 20 10 53 Pmna 7.50 8i 4h 4g 4f , vol=278.7 ų 0.465, -5.565, 0.157, 0.094 WP #2: spg=53, count=1, dof=7, n_wps=4, wyckoff=[['8i', '4h'], ['4f'], ['4g']] [Pair 12/218] vol=278.7 ų, spg=19, dims= 3.464 13.255 6.071: 1 WP choices. WP #1: spg=19, count=16, dof=15, n_wps=5, wyckoff=[['4a', '4a', '4a'], ['4a'], ['4a']] ID 106-2: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.754, -9.849, 0.016, 0.096 93.378, 0.089, 17.866, -40.8, 4.5s [best-energy-ok] ID 107-4: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.558, -9.106, 0.008, 0.064 ID 108-7: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.846, -9.279, 0.021, 0.053 86.513, 0.218, 15.335, -37.3, 1.9s ID 109-8: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.740, -9.659, 0.015, 0.074 92.592, 0.105, 17.566, -40.4, 2.3s ID 110-10: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.839, -9.776, 0.046, 0.090 78.122, 0.363, 12.505, -33.2, 20.8s [best-energy-ok] ID 111-13: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.880, -9.817, 0.000, 0.067 81.619, 0.304, 13.649, -34.9, 2.4s ID 112-14: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.637, -9.555, 0.071, 0.067 ID 113-15: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.874, -9.275, 0.008, 0.073 71.304, 0.469, 10.417, -29.9, 3.6s ID 114-16: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.514, -9.435, 0.041, 0.083 ID 115-17: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.843, -9.739, 0.049, 0.087 83.110, 0.279, 14.152, -35.7, 23.6s ID 116-18: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.623, -9.732, 0.001, 0.074 Refinement failed; continuing search without refined metrics. ID 117-19: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.840, -9.741, 0.050, 0.075 [refine-failed] ID 118-22: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.433, -8.665, 0.010, 0.070 ID 119-23: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.656, -9.281, 0.006, 0.080 ID 120-25: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.826, -9.355, 0.093, 0.074 71.758, 0.462, 10.550, -30.1, 18.2s ID 121-26: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.695, -9.743, 0.002, 0.067 ID 122-27: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.846, -9.738, 0.045, 0.061 83.638, 0.269, 14.333, -35.9, 47.0s ID 123-28: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.796, -9.657, 0.025, 0.136 87.086, 0.208, 15.539, -37.6, 12.6s ID 124-29: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.359, -9.359, 0.077, 0.063 ID 125-35: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.837, -9.307, 0.041, 0.071 73.291, 0.439, 11.006, -30.9, 2.0s ID 126-36: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.738, -9.255, 0.054, 0.088 ID 127-38: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.832, -9.278, 0.015, 0.077 88.092, 0.189, 15.900, -38.1, 1.9s ID 128-39: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.637, -9.724, 0.020, 0.097 ID 129-43: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.923, -9.862, 0.029, 0.124 60.172, 0.622, 7.419, -24.6, 2.3s [best-energy-ok] ID 130-44: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.730, -9.285, 0.002, 0.081 ID 131-48: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.565, -9.175, 0.036, 0.096 ID 132-51: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.793, -9.322, 0.009, 0.074 83.572, 0.270, 14.311, -35.9, 1.5s ID 133-52: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.707, -9.237, 0.020, 0.069 ID 134-55: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.991, -9.895, 0.005, 0.072 3.642, 0.999, 0.027, 0.0, 4.1s [best-energy-ok] ID 135-56: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.570, -9.228, 0.001, 0.050 Refinement failed; continuing search without refined metrics. ID 136-57: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.802, -9.654, 0.021, 0.111 [refine-failed] ID 137-58: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.645, -9.182, 0.011, 0.093 ID 138-59: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.725, -8.714, 0.009, 0.070 ID 139-60: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.709, -9.735, 0.005, 0.065 89.561, 0.162, 16.435, -38.9, 41.3s ID 140-61: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.884, -9.519, 0.018, 0.066 69.889, 0.490, 10.008, -29.2, 35.2s ID 141-63: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.830, -9.288, 0.036, 0.075 86.406, 0.220, 15.297, -37.3, 2.3s ID 142-64: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.647, -9.233, 0.019, 0.071 ID 143-65: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.690, -9.275, 0.028, 0.066 ID 144-67: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.748, -9.155, 0.016, 0.077 ID 145-70: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.751, -9.324, 0.010, 0.096 ID 146-71: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.833, -9.297, 0.007, 0.076 86.314, 0.222, 15.265, -37.2, 2.1s ID 147-72: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.493, -9.435, 0.038, 0.068 ID 148-75: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.801, -9.338, 0.011, 0.079 86.046, 0.227, 15.170, -37.1, 18.0s Refinement failed; continuing search without refined metrics. ID 149-76: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.921, -9.209, 0.019, 0.082 [refine-failed] ID 150-78: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.558, -9.725, 0.000, 0.215 ID 151-80: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.931, -8.788, 0.123, 0.083 51.956, 0.718, 5.531, -20.8, 16.5s ID 152-82: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.721, -9.735, 0.000, 0.062 89.918, 0.156, 16.566, -39.0, 21.2s ID 153-86: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.866, -9.241, 0.008, 0.087 53.914, 0.696, 5.956, -21.7, 31.2s Refinement failed; continuing search without refined metrics. ID 154-87: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.836, -9.741, 0.049, 0.088 [refine-failed] ID 155-91: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.727, -9.260, 0.060, 0.086 ID 156-92: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.762, -9.268, 0.038, 0.060 ID 157-93: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.920, -8.835, 0.056, 0.055 54.532, 0.689, 6.093, -22.0, 18.1s ID 158-94: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.875, -9.608, 0.070, 0.162 73.619, 0.434, 11.105, -31.0, 2.7s ID 159-95: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.992, -9.895, 0.002, 0.092 3.646, 0.999, 0.027, 0.0, 5.7s ID 160-96: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.825, -9.222, 0.001, 0.085 77.646, 0.370, 12.353, -33.0, 40.2s ID 161-98: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.764, -9.175, 0.035, 0.090 ID 162-99: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.833, -9.741, 0.049, 0.068 72.176, 0.456, 10.674, -30.3, 44.5s ID 163-100: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.770, -9.253, 0.006, 0.094 ID 164-101: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.765, -9.717, 0.027, 0.306 85.411, 0.238, 14.947, -36.8, 54.7s ID 165-102: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.846, -9.300, 0.043, 0.070 65.388, 0.553, 8.760, -27.1, 56.6s ID 166-103: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.985, -9.886, 0.009, 0.183 3.665, 0.999, 0.028, 0.0, 8.1s ID 167-104: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.954, -9.301, 0.054, 0.077 55.936, 0.673, 6.411, -22.6, 2.5s ID 168-105: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.742, -8.685, 0.024, 0.076 ID 169-106: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.807, -9.710, 0.065, 0.080 79.270, 0.344, 12.875, -33.8, 17.9s ID 170-107: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.832, -9.742, 0.048, 0.058 72.366, 0.453, 10.730, -30.4, 58.7s ID 171-108: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.955, -9.301, 0.062, 0.050 55.663, 0.676, 6.348, -22.5, 3.1s ID 172-109: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.676, -9.241, 0.026, 0.097 ID 173-110: * 20 18 19 P212121 7.50 4a 4a 4a 4a 4a , vol=278.7 ų 0.644, -9.734, 0.000, 0.065 Metrics: Wr=3.6421, R2=0.9986, Chi2=0.0272, score=0.0356, accepted=True, E=-9.8948, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=3.6421, R2=0.9986, Chi2=0.0272 Best structure saved to 0510/cifs/Match_N3WY_19.cif Accepted solution: spg=19, Wr=3.6421, R2=0.9986, Chi2=0.0272, score=0.0356, E=-9.8948, dE=0.0002, Good fit found early: spg=19, R2=0.9986, Chi2=0.0272, dE_global=0.0002. Stopping search after pair 12/218 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 6m 02.3s 2) Structure inference: 1h 43m 11.2s Total: 1h 49m 13.5s Best solution: spg=19, Wr=3.6421, R2=0.9986, Chi2=0.0272, score=0.0356, E=-9.8948, dE=0.0002, Return best result in spg=19. Best inferred-SG score observed: 0.0356