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As2LaRh2_129
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAs2LaRh2
Crystal Systemtetragonal
Input SG129
Solved SG129
R20.999
Chi20.0182
Rwp/Wr3.1194
Statusaccepted
Valid Structures50
Candidates481
Total Time36m 54.3s
Search Details
Phase 1 SGs160
Phase 2 Pairs205
Refined Structures19
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
195 4 63 1115.7 0.0424 552 11 2.979 17.733 3.111 20.223 196 5 62 802.6 0.0213 760 23 3.180 5.596 12.227 11.731 197 5 62 802.6 0.0213 760 23 3.180 11.731 12.227 5.596 198 5 62 714.1 0.0385 680 20 3.365 9.932 12.258 5.866 199 5 62 806.1 0.0326 680 23 3.576 5.313 20.223 7.503 200 5 62 714.1 0.0385 770 20 3.580 12.258 9.932 5.866 201 5 62 802.6 0.0213 970 23 3.593 12.227 5.596 11.731 202 4 63 1095.7 0.0285 1008 14 3.804 5.866 29.796 6.270 203 4 63 1115.7 0.0438 888 11 3.827 3.111 17.733 20.223 204 5 62 806.1 0.0326 1130 23 4.609 7.503 5.313 20.223 205 4 63 1087.9 0.0251 1086 22 4.632 6.292 32.541 5.313 [Pair 1/205] vol=189.4 ų, spg=83, dims= 4.332 10.093: 1 WP choices. WP #1: spg=83, count=1, dof=4, n_wps=4, wyckoff=[['4j'], ['1b', '1a'], ['4j']] [Pair 2/205] vol=189.4 ų, spg=136, dims= 4.332 10.093: 3 WP choices. WP #1: spg=136, count=2, dof=2, n_wps=3, wyckoff=[['4f'], ['2a'], ['4f']] WP #2: spg=136, count=1, dof=1, n_wps=3, wyckoff=[['4d'], ['2a'], ['4f']] ID 1-3: * 10 3 136 P42/mnm 8.67 4d 2a 4f , vol=189.4 ų 0.786, -4.863, 0.238, 0.036 77.656, 0.381, 11.286, -32.7, 11.9s [best-energy-ok] ID 2-4: * 10 3 136 P42/mnm 8.67 4d 2a 4f , vol=189.4 ų 0.786, -4.863, 0.238, 0.036 77.656, 0.381, 11.286, -32.7, 5.5s Metrics: Wr=77.6563, R2=0.3811, Chi2=11.2858, score=-32.7480, accepted=False, E=-4.8633, dE=0.0000 Final refinement results: Wr=77.6563, R2=0.3811, Chi2=11.2858 Best structure saved to 0510/cifs/Match_As2LaRh2_136.cif WP #3: spg=136, count=1, dof=1, n_wps=3, wyckoff=[['4f'], ['2a'], ['4d']] ID 3-3: * 10 3 136 P42/mnm 8.67 4f 2a 4d , vol=189.4 ų 0.868, -4.064, 0.212, 0.009 67.547, 0.532, 8.539, -27.9, 2.9s ID 4-4: * 10 3 136 P42/mnm 8.67 4f 2a 4d , vol=189.4 ų 0.868, -4.064, 0.212, 0.009 67.547, 0.532, 8.539, -27.9, 3.1s [Pair 3/205] vol=189.4 ų, spg=102, dims= 4.332 10.093: 1 WP choices. WP #1: spg=102, count=4, dof=5, n_wps=3, wyckoff=[['4c'], ['2a'], ['4c']] ID 5-8: * 10 7 102 P42nm 8.67 4c 2a 4c , vol=189.4 ų 0.590, -6.258, 0.112, 0.091 ID 6-12: * 10 7 102 P42nm 8.67 4c 2a 4c , vol=189.4 ų 0.590, -6.258, 0.110, 0.084 ID 7-15: * 10 7 102 P42nm 8.67 4c 2a 4c , vol=189.4 ų 0.590, -6.258, 0.110, 0.076 ID 8-19: * 10 7 102 P42nm 8.67 4c 2a 4c , vol=189.4 ų 0.589, -6.258, 0.111, 0.084 ID 9-23: * 10 7 102 P42nm 8.67 4c 2a 4c , vol=189.4 ų 0.658, -5.366, 0.184, 0.036 ID 10-27: * 10 7 102 P42nm 8.67 4c 2a 4c , vol=189.4 ų 0.590, -6.258, 0.110, 0.076 ID 11-36: * 10 7 102 P42nm 8.67 4c 2a 4c , vol=189.4 ų 0.590, -6.258, 0.110, 0.039 [Pair 4/205] vol=189.4 ų, spg=115, dims= 4.332 10.093: 2 WP choices. WP #1: spg=115, count=1, dof=4, n_wps=5, wyckoff=[['2g', '1d', '1c'], ['2g'], ['4k']] ID 12-5: * 10 6 115 P-4m2 8.67 2g 1d 1c 2g 4k , vol=189.4 ų 0.426, -4.893, 0.281, 0.289 ID 13-9: * 10 6 115 P-4m2 8.67 2g 1d 1c 2g 4k , vol=189.4 ų 0.587, -5.255, 0.174, 0.127 ID 14-12: * 10 6 115 P-4m2 8.67 2g 1d 1c 2g 4k , vol=189.4 ų 0.587, -5.407, 0.235, 0.359 ID 15-15: * 10 6 115 P-4m2 8.67 2g 1d 1c 2g 4k , vol=189.4 ų 0.510, -5.010, 0.238, 0.449 ID 16-19: * 10 6 115 P-4m2 8.67 2g 1d 1c 2g 4k , vol=189.4 ų 0.862, -5.691, 0.165, 0.098 61.203, 0.616, 7.010, -25.0, 4.2s ID 17-20: * 10 6 115 P-4m2 8.67 2g 1d 1c 2g 4k , vol=189.4 ų 0.716, -5.389, 0.204, 0.069 ID 18-24: * 10 6 115 P-4m2 8.67 2g 1d 1c 2g 4k , vol=189.4 ų 0.859, -5.692, 0.166, 0.086 60.858, 0.620, 6.931, -24.8, 3.8s ID 19-25: * 10 6 115 P-4m2 8.67 2g 1d 1c 2g 4k , vol=189.4 ų 0.437, -4.881, 0.284, 0.379 WP #2: spg=115, count=1, dof=4, n_wps=5, wyckoff=[['4k'], ['2g'], ['2g', '1d', '1c']] ID 20-3: * 10 6 115 P-4m2 8.67 4k 2g 2g 1d 1c , vol=189.4 ų 0.456, -5.397, 0.182, 0.088 ID 21-4: * 10 6 115 P-4m2 8.67 4k 2g 2g 1d 1c , vol=189.4 ų 0.881, -5.083, 0.177, 0.087 57.734, 0.658, 6.238, -23.4, 2.3s ID 22-15: * 10 6 115 P-4m2 8.67 4k 2g 2g 1d 1c , vol=189.4 ų 0.572, -5.657, 0.063, 0.039 ID 23-16: * 10 6 115 P-4m2 8.67 4k 2g 2g 1d 1c , vol=189.4 ų 0.817, -5.737, 0.141, 0.099 65.484, 0.560, 8.025, -27.0, 3.4s ID 24-19: * 10 6 115 P-4m2 8.67 4k 2g 2g 1d 1c , vol=189.4 ų 0.475, -5.076, 0.248, 0.067 ID 25-23: * 10 6 115 P-4m2 8.67 4k 2g 2g 1d 1c , vol=189.4 ų 0.886, -5.083, 0.177, 0.084 55.190, 0.687, 5.700, -22.2, 1.8s ID 26-27: * 10 6 115 P-4m2 8.67 4k 2g 2g 1d 1c , vol=189.4 ų 0.500, -4.373, 0.268, 0.043 ID 27-28: * 10 6 115 P-4m2 8.67 4k 2g 2g 1d 1c , vol=189.4 ų 0.526, -5.613, 0.157, 0.061 [Pair 5/205] vol=189.4 ų, spg=129, dims= 4.332 10.093: 2 WP choices. WP #1: spg=129, count=3, dof=4, n_wps=5, wyckoff=[['2c', '2c'], ['2b'], ['2c', '2c']] ID 28-3: * 10 6 129 P4/nmm 8.67 2c 2c 2b 2c 2c , vol=189.4 ų 0.595, -5.336, 0.159, 0.091 ID 29-15: * 10 6 129 P4/nmm 8.67 2c 2c 2b 2c 2c , vol=189.4 ų 0.594, -5.336, 0.159, 0.086 ID 30-18: * 10 6 129 P4/nmm 8.67 2c 2c 2b 2c 2c , vol=189.4 ų 0.584, -4.729, 0.149, 0.098 ID 31-19: * 10 6 129 P4/nmm 8.67 2c 2c 2b 2c 2c , vol=189.4 ų 0.594, -5.336, 0.159, 0.072 ID 32-20: * 10 6 129 P4/nmm 8.67 2c 2c 2b 2c 2c , vol=189.4 ų 0.589, -4.649, 0.243, 0.044 ID 33-21: * 10 6 129 P4/nmm 8.67 2c 2c 2b 2c 2c , vol=189.4 ų 0.590, -4.649, 0.243, 0.086 ID 34-25: * 10 6 129 P4/nmm 8.67 2c 2c 2b 2c 2c , vol=189.4 ų 0.619, -4.876, 0.209, 0.033 ID 35-28: * 10 6 129 P4/nmm 8.67 2c 2c 2b 2c 2c , vol=189.4 ų 0.617, -4.876, 0.209, 0.069 ID 36-33: * 10 6 129 P4/nmm 8.67 2c 2c 2b 2c 2c , vol=189.4 ų 0.595, -5.336, 0.159, 0.089 ID 37-38: * 10 6 129 P4/nmm 8.67 2c 2c 2b 2c 2c , vol=189.4 ų 0.569, -5.502, 0.118, 0.082 ID 38-39: * 10 6 129 P4/nmm 8.67 2c 2c 2b 2c 2c , vol=189.4 ų 0.595, -5.336, 0.159, 0.085 ID 39-40: * 10 6 129 P4/nmm 8.67 2c 2c 2b 2c 2c , vol=189.4 ų 0.618, -4.876, 0.209, 0.067 WP #2: spg=129, count=51, dof=3, n_wps=5, wyckoff=[['2c', '2a'], ['2c'], ['2c', '2b']] ID 40-2: * 10 5 129 P4/nmm 8.67 2c 2a 2c 2c 2b , vol=189.4 ų 0.987, -6.112, 0.066, 0.071 4.838, 0.998, 0.044, -0.4, 2.5s ID 41-3: * 10 5 129 P4/nmm 8.67 2c 2a 2c 2c 2b , vol=189.4 ų 0.987, -6.112, 0.066, 0.097 4.832, 0.998, 0.044, -0.4, 2.3s ID 42-13: * 10 5 129 P4/nmm 8.67 2c 2a 2c 2c 2b , vol=189.4 ų 0.987, -6.112, 0.066, 0.107 4.837, 0.998, 0.044, -0.4, 2.5s ID 43-18: * 10 5 129 P4/nmm 8.67 2c 2a 2c 2c 2b , vol=189.4 ų 0.987, -6.112, 0.065, 0.091 4.826, 0.998, 0.044, -0.4, 2.3s ID 44-19: * 10 5 129 P4/nmm 8.67 2c 2a 2c 2c 2b , vol=189.4 ų 0.759, -5.734, 0.163, 0.070 ID 45-20: * 10 5 129 P4/nmm 8.67 2c 2a 2c 2c 2b , vol=189.4 ų 0.718, -6.307, 0.124, 0.067 71.103, 0.481, 9.461, -29.6, 8.0s [best-energy-ok] ID 46-21: * 10 5 129 P4/nmm 8.67 2c 2a 2c 2c 2b , vol=189.4 ų 0.991, -6.775, 0.005, 0.093 3.121, 0.999, 0.018, 0.2, 4.2s [best-energy-ok] ID 47-24: * 10 5 129 P4/nmm 8.67 2c 2a 2c 2c 2b , vol=189.4 ų 0.991, -6.775, 0.005, 0.086 3.119, 0.999, 0.018, 0.2, 2.5s [best-energy-ok] ID 48-25: * 10 5 129 P4/nmm 8.67 2c 2a 2c 2c 2b , vol=189.4 ų 0.991, -6.775, 0.005, 0.100 3.121, 0.999, 0.018, 0.2, 2.5s ID 49-27: * 10 5 129 P4/nmm 8.67 2c 2a 2c 2c 2b , vol=189.4 ų 0.987, -6.112, 0.065, 0.066 4.839, 0.998, 0.044, -0.4, 2.4s ID 50-28: * 10 5 129 P4/nmm 8.67 2c 2a 2c 2c 2b , vol=189.4 ų 0.857, -5.807, 0.131, 0.050 58.561, 0.648, 6.418, -23.7, 2.4s Metrics: Wr=3.1194, R2=0.9990, Chi2=0.0182, score=0.2471, accepted=True, E=-6.7752, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=3.1194, R2=0.9990, Chi2=0.0182 Best structure saved to 0510/cifs/Match_As2LaRh2_129.cif Accepted solution: spg=129, Wr=3.1194, R2=0.9990, Chi2=0.0182, score=0.2471, E=-6.7752, dE=0.0002, Good fit found early: spg=129, R2=0.9990, Chi2=0.0182, dE_global=0.0002. Stopping search after pair 5/205 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 42.6s 2) Structure inference: 23m 11.7s Total: 36m 54.3s Best solution: spg=129, Wr=3.1194, R2=0.9990, Chi2=0.0182, score=0.2471, E=-6.7752, dE=0.0002, Return best result in spg=129. Best inferred-SG score observed: 0.2471