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ErSe2_129
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaErSe2
Crystal Systemtetragonal
Input SG129
Solved SG129
R20.9988
Chi20.0264
Rwp/Wr3.3263
Statusaccepted
Valid Structures70
Candidates1936
Total Time21m 13.2s
Search Details
Phase 1 SGs160
Phase 2 Pairs1175
Refined Structures24
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 7-18: * 12 7 57 Pbcm 7.95 4c 8e , vol=271.7 ų 0.639, -4.131, 0.085, 0.084 ID 8-21: * 12 7 57 Pbcm 7.95 4c 8e , vol=271.7 ų 0.622, -4.098, 0.076, 0.066 ID 9-23: * 12 7 57 Pbcm 7.95 4c 8e , vol=271.7 ų 0.637, -4.130, 0.085, 0.082 [Pair 5/1175] vol=271.7 ų, spg=54, dims= 5.726 8.284 5.727: 1 WP choices. WP #1: spg=54, count=1, dof=4, n_wps=2, wyckoff=[['4c'], ['8f']] ID 10-3: * 12 7 54 Pcca 7.95 4c 8f , vol=271.7 ų 0.597, -4.619, 0.087, 0.055 ID 11-5: * 12 7 54 Pcca 7.95 4c 8f , vol=271.7 ų 0.596, -4.619, 0.088, 0.062 ID 12-6: * 12 7 54 Pcca 7.95 4c 8f , vol=271.7 ų 0.595, -4.619, 0.088, 0.059 ID 13-8: * 12 7 54 Pcca 7.95 4c 8f , vol=271.7 ų 0.564, -4.683, 0.072, 0.087 ID 14-9: * 12 7 54 Pcca 7.95 4c 8f , vol=271.7 ų 0.576, -4.683, 0.065, 0.071 ID 15-12: * 12 7 54 Pcca 7.95 4c 8f , vol=271.7 ų 0.577, -4.683, 0.064, 0.092 ID 16-14: * 12 7 54 Pcca 7.95 4c 8f , vol=271.7 ų 0.594, -4.619, 0.088, 0.098 ID 17-15: * 12 7 54 Pcca 7.95 4c 8f , vol=271.7 ų 0.601, -4.619, 0.087, 0.087 ID 18-18: * 12 7 54 Pcca 7.95 4c 8f , vol=271.7 ų 0.591, -4.618, 0.089, 0.083 ID 19-20: * 12 7 54 Pcca 7.95 4c 8f , vol=271.7 ų 0.605, -4.619, 0.086, 0.062 ID 20-22: * 12 7 54 Pcca 7.95 4c 8f , vol=271.7 ų 0.608, -4.619, 0.083, 0.089 ID 21-23: * 12 7 54 Pcca 7.95 4c 8f , vol=271.7 ų 0.572, -4.683, 0.067, 0.073 ID 22-24: * 12 7 54 Pcca 7.95 4c 8f , vol=271.7 ų 0.598, -4.619, 0.088, 0.074 ID 23-25: * 12 7 54 Pcca 7.95 4c 8f , vol=271.7 ų 0.640, -4.111, 0.078, 0.036 ID 24-26: * 12 7 54 Pcca 7.95 4c 8f , vol=271.7 ų 0.607, -4.619, 0.083, 0.085 [Pair 6/1175] vol=271.7 ų, spg=38, dims= 8.284 5.726 5.727: 1 WP choices. WP #1: spg=38, count=12, dof=6, n_wps=6, wyckoff=[['2b', '2b'], ['2b', '2a', '2a', '2a']] [Pair 7/1175] vol=135.9 ų, spg=25, dims= 4.051 8.285 4.048: 1 WP choices. WP #1: spg=25, count=1, dof=6, n_wps=5, wyckoff=[['1c', '1b'], ['2h', '1b', '1a']] ID 25-3: * 6 9 25 Pmm2 7.95 1c 1b 2h 1b 1a , vol=135.9 ų 0.798, -3.734, 0.200, 0.064 63.106, 0.584, 9.490, -26.3, 23.0s ID 26-4: * 6 9 25 Pmm2 7.95 1c 1b 2h 1b 1a , vol=135.9 ų 0.798, -3.734, 0.200, 0.070 63.077, 0.585, 9.481, -26.3, 18.1s ID 27-6: * 6 9 25 Pmm2 7.95 1c 1b 2h 1b 1a , vol=135.9 ų 0.798, -3.735, 0.199, 0.073 62.980, 0.586, 9.452, -26.2, 16.6s ID 28-12: * 6 9 25 Pmm2 7.95 1c 1b 2h 1b 1a , vol=135.9 ų 0.797, -3.734, 0.200, 0.091 63.201, 0.583, 9.518, -26.3, 17.5s ID 29-15: * 6 9 25 Pmm2 7.95 1c 1b 2h 1b 1a , vol=135.9 ų 0.798, -3.735, 0.199, 0.059 63.018, 0.585, 9.463, -26.2, 16.5s ID 30-18: * 6 9 25 Pmm2 7.95 1c 1b 2h 1b 1a , vol=135.9 ų 0.797, -3.734, 0.200, 0.091 63.201, 0.583, 9.518, -26.3, 17.6s ID 31-20: * 6 9 25 Pmm2 7.95 1c 1b 2h 1b 1a , vol=135.9 ų 0.799, -3.734, 0.199, 0.068 62.929, 0.587, 9.437, -26.2, 17.2s ID 32-22: * 6 9 25 Pmm2 7.95 1c 1b 2h 1b 1a , vol=135.9 ų 0.818, -3.683, 0.205, 0.492 62.426, 0.593, 9.286, -25.9, 19.2s ID 33-23: * 6 9 25 Pmm2 7.95 1c 1b 2h 1b 1a , vol=135.9 ų 0.797, -3.735, 0.200, 0.082 63.182, 0.583, 9.513, -26.3, 16.6s ID 34-26: * 6 9 25 Pmm2 7.95 1c 1b 2h 1b 1a , vol=135.9 ų 0.798, -3.734, 0.200, 0.079 63.021, 0.585, 9.464, -26.2, 17.4s ID 35-28: * 6 9 25 Pmm2 7.95 1c 1b 2h 1b 1a , vol=135.9 ų 0.798, -3.735, 0.199, 0.078 62.956, 0.586, 9.445, -26.2, 18.2s [Pair 8/1175] vol=135.8 ų, spg=123, dims= 4.049 8.285: 2 WP choices. WP #1: spg=123, count=1, dof=3, n_wps=3, wyckoff=[['2h'], ['2g', '2g']] ID 36-8: * 6 5 123 P4/mmm 7.95 2h 2g 2g , vol=135.8 ų 0.451, -3.385, 0.164, 0.097 ID 37-15: * 6 5 123 P4/mmm 7.95 2h 2g 2g , vol=135.8 ų 0.451, -3.385, 0.164, 0.095 ID 38-20: * 6 5 123 P4/mmm 7.95 2h 2g 2g , vol=135.8 ų 0.452, -3.385, 0.163, 0.086 ID 39-22: * 6 5 123 P4/mmm 7.95 2h 2g 2g , vol=135.8 ų 0.453, -3.384, 0.163, 0.081 ID 40-23: * 6 5 123 P4/mmm 7.95 2h 2g 2g , vol=135.8 ų 0.453, -3.384, 0.163, 0.081 WP #2: spg=123, count=1, dof=2, n_wps=4, wyckoff=[['2h'], ['2g', '1c', '1b']] ID 41-4: * 6 4 123 P4/mmm 7.95 2h 2g 1c 1b , vol=135.8 ų 0.689, -4.747, 0.032, 0.031 ID 42-5: * 6 4 123 P4/mmm 7.95 2h 2g 1c 1b , vol=135.8 ų 0.689, -4.747, 0.033, 0.044 ID 43-8: * 6 4 123 P4/mmm 7.95 2h 2g 1c 1b , vol=135.8 ų 0.688, -4.747, 0.034, 0.086 ID 44-11: * 6 4 123 P4/mmm 7.95 2h 2g 1c 1b , vol=135.8 ų 0.689, -4.747, 0.032, 0.031 ID 45-13: * 6 4 123 P4/mmm 7.95 2h 2g 1c 1b , vol=135.8 ų 0.690, -4.747, 0.033, 0.091 ID 46-14: * 6 4 123 P4/mmm 7.95 2h 2g 1c 1b , vol=135.8 ų 0.690, -4.747, 0.032, 0.109 [Pair 9/1175] vol=135.8 ų, spg=129, dims= 4.049 8.285: 2 WP choices. WP #1: spg=129, count=2, dof=3, n_wps=3, wyckoff=[['2c'], ['2c', '2c']] ID 47-2: * 6 5 129 P4/nmm 7.95 2c 2c 2c , vol=135.8 ų 0.570, -5.026, 0.063, 0.085 ID 48-3: * 6 5 129 P4/nmm 7.95 2c 2c 2c , vol=135.8 ų 0.581, -5.027, 0.062, 0.038 ID 49-7: * 6 5 129 P4/nmm 7.95 2c 2c 2c , vol=135.8 ų 0.592, -5.026, 0.062, 0.090 ID 50-8: * 6 5 129 P4/nmm 7.95 2c 2c 2c , vol=135.8 ų 0.708, -5.035, 0.009, 0.071 80.139, 0.329, 15.304, -34.6, 6.7s [best-energy-ok] ID 51-10: * 6 5 129 P4/nmm 7.95 2c 2c 2c , vol=135.8 ų 0.537, -3.494, 0.108, 0.024 ID 52-13: * 6 5 129 P4/nmm 7.95 2c 2c 2c , vol=135.8 ų 0.577, -5.027, 0.063, 0.126 ID 53-15: * 6 5 129 P4/nmm 7.95 2c 2c 2c , vol=135.8 ų 0.565, -5.025, 0.062, 0.072 ID 54-18: * 6 5 129 P4/nmm 7.95 2c 2c 2c , vol=135.8 ų 0.537, -3.494, 0.109, 0.019 ID 55-19: * 6 5 129 P4/nmm 7.95 2c 2c 2c , vol=135.8 ų 0.564, -5.025, 0.062, 0.091 ID 56-20: * 6 5 129 P4/nmm 7.95 2c 2c 2c , vol=135.8 ų 0.580, -5.027, 0.062, 0.057 ID 57-21: * 6 5 129 P4/nmm 7.95 2c 2c 2c , vol=135.8 ų 0.564, -5.025, 0.062, 0.083 ID 58-24: * 6 5 129 P4/nmm 7.95 2c 2c 2c , vol=135.8 ų 0.579, -5.027, 0.062, 0.041 Metrics: Wr=80.1392, R2=0.3294, Chi2=15.3039, score=-34.6223, accepted=False, E=-5.0355, dE=0.0000 Final refinement results: Wr=80.1392, R2=0.3294, Chi2=15.3039 Best structure saved to 0510/cifs/Match_ErSe2_129.cif WP #2: spg=129, count=70, dof=2, n_wps=3, wyckoff=[['2c'], ['2c', '2a']] ID 59-1: * 6 4 129 P4/nmm 7.95 2c 2c 2a , vol=135.8 ų 0.988, -5.372, 0.000, 0.064 3.334, 0.999, 0.026, 0.2, 1.9s [best-energy-ok] ID 60-2: * 6 4 129 P4/nmm 7.95 2c 2c 2a , vol=135.8 ų 0.982, -5.366, 0.000, 0.480 3.326, 0.999, 0.026, 0.2, 2.0s [best-energy-ok] ID 61-3: * 6 4 129 P4/nmm 7.95 2c 2c 2a , vol=135.8 ų 0.988, -5.372, 0.000, 0.082 3.333, 0.999, 0.026, 0.2, 2.1s ID 62-5: * 6 4 129 P4/nmm 7.95 2c 2c 2a , vol=135.8 ų 0.986, -5.368, 0.002, 0.448 3.338, 0.999, 0.027, 0.2, 2.0s ID 63-6: * 6 4 129 P4/nmm 7.95 2c 2c 2a , vol=135.8 ų 0.988, -5.372, 0.000, 0.077 3.333, 0.999, 0.026, 0.2, 1.8s ID 64-7: * 6 4 129 P4/nmm 7.95 2c 2c 2a , vol=135.8 ų 0.987, -5.369, 0.001, 0.395 3.357, 0.999, 0.027, 0.1, 2.1s ID 65-8: * 6 4 129 P4/nmm 7.95 2c 2c 2a , vol=135.8 ų 0.988, -5.372, 0.000, 0.081 3.333, 0.999, 0.026, 0.2, 2.3s ID 66-9: * 6 4 129 P4/nmm 7.95 2c 2c 2a , vol=135.8 ų 0.988, -5.372, 0.000, 0.009 3.333, 0.999, 0.026, 0.2, 1.8s ID 67-12: * 6 4 129 P4/nmm 7.95 2c 2c 2a , vol=135.8 ų 0.988, -5.372, 0.000, 0.061 3.332, 0.999, 0.026, 0.2, 1.6s ID 68-13: * 6 4 129 P4/nmm 7.95 2c 2c 2a , vol=135.8 ų 0.988, -5.372, 0.000, 0.042 3.334, 0.999, 0.026, 0.2, 1.9s ID 69-14: * 6 4 129 P4/nmm 7.95 2c 2c 2a , vol=135.8 ų 0.988, -5.372, 0.000, 0.085 3.334, 0.999, 0.026, 0.2, 2.0s ID 70-15: * 6 4 129 P4/nmm 7.95 2c 2c 2a , vol=135.8 ų 0.988, -5.372, 0.000, 0.055 3.332, 0.999, 0.026, 0.2, 2.1s Metrics: Wr=3.3263, R2=0.9988, Chi2=0.0264, score=0.1625, accepted=True, E=-5.3665, dE=0.0060 Early stop: excellent solution found. Final refinement results: Wr=3.3263, R2=0.9988, Chi2=0.0264 Best structure saved to 0510/cifs/Match_ErSe2_129.cif Accepted solution: spg=129, Wr=3.3263, R2=0.9988, Chi2=0.0264, score=0.1625, E=-5.3665, dE=0.0060, Good fit found early: spg=129, R2=0.9988, Chi2=0.0264, dE_global=0.0060. Stopping search after pair 9/1175 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 25.3s 2) Structure inference: 11m 47.9s Total: 21m 13.2s Best solution: spg=129, Wr=3.3263, R2=0.9988, Chi2=0.0264, score=0.1625, E=-5.3665, dE=0.0060, Return best result in spg=129. Best inferred-SG score observed: 0.1625