Back to search page
Cu4RbS3_123
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaCu4RbS3
Crystal Systemtetragonal
Input SG123
Solved SG115
R20.9987
Chi20.0344
Rwp/Wr3.5264
Statusaccepted
Valid Structures35
Candidates318
Total Time38m 03.1s
Search Details
Phase 1 SGs122
Phase 2 Pairs183
Refined Structures28
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
153 1 61 1164.3 0.0052 280 16 1.301 19.002 5.533 11.074 154 1 61 1164.3 0.0052 280 16 1.301 5.533 11.074 19.002 155 4 25 219.7 0.0410 204 24 1.335 9.490 2.957 7.828 156 1 39 1164.3 0.0164 256 7 1.350 5.533 19.002 11.074 157 4 25 205.6 0.0389 280 20 1.359 2.767 7.829 9.490 158 1 47 365.8 0.0392 133 24 1.367 3.914 4.918 19.002 159 1 47 365.8 0.0392 133 24 1.367 4.918 3.914 19.002 160 5 62 581.8 0.0051 443 24 1.391 7.822 19.002 3.914 161 8 63 581.8 0.0113 435 13 1.418 19.002 7.828 3.911 162 1 39 1164.3 0.0164 304 7 1.471 5.533 11.074 19.002 163 4 25 219.7 0.0410 260 24 1.507 7.828 2.957 9.490 164 5 62 581.8 0.0063 443 24 1.517 3.914 19.002 7.822 165 1 73 1278.8 0.0421 111 10 1.594 19.626 10.302 6.325 166 1 73 1278.8 0.0421 111 10 1.594 10.302 19.626 6.325 167 2 51 365.8 0.0392 183 24 1.603 4.918 3.914 19.002 168 1 73 1278.8 0.0421 115 10 1.623 19.626 6.325 10.302 169 1 73 1278.8 0.0421 115 10 1.623 6.325 19.626 10.302 170 1 73 1278.8 0.0421 124 10 1.685 10.302 6.325 19.626 171 1 73 1278.8 0.0421 124 10 1.685 6.325 10.302 19.626 172 2 114 1161.1 0.0036 502 26 1.891 7.828 18.950 173 1 25 411.6 0.0642 232 17 1.980 5.534 19.002 3.914 174 1 25 412.0 0.0410 218 27 2.000 7.828 19.025 2.767 175 5 62 581.8 0.0055 827 26 2.037 7.822 3.914 19.002 176 1 25 365.8 0.0392 304 24 2.066 3.914 4.918 19.002 177 2 26 365.8 0.0392 348 24 2.211 3.914 19.002 4.918 178 1 25 411.6 0.0642 296 17 2.236 5.534 3.914 19.002 179 1 25 412.0 0.0410 288 27 2.299 2.767 19.025 7.828 180 1 25 412.0 0.0410 336 27 2.483 2.767 7.828 19.025 181 1 39 1278.8 0.0271 268 15 2.503 19.626 10.302 6.325 182 2 26 365.8 0.0690 334 21 2.548 4.918 3.914 19.002 183 1 39 1278.8 0.0271 292 15 2.613 19.626 6.325 10.302 [Pair 1/183] vol=145.2 ų, spg=111, dims= 3.913 9.484: 1 WP choices. WP #1: spg=111, count=1, dof=2, n_wps=4, wyckoff=[['4n'], ['1a'], ['2e', '1c']] ID 1-1: * 8 4 111 P-42m 4.98 4n 1a 2e 1c , vol=145.2 ų 0.835, -1.547, 0.095, 0.332 67.481, 0.513, 12.592, -28.7, 8.6s [best-energy-ok] ID 2-3: * 8 4 111 P-42m 4.98 4n 1a 2e 1c , vol=145.2 ų 0.828, -1.568, 0.114, 0.112 69.034, 0.490, 13.178, -29.5, 21.7s ID 3-5: * 8 4 111 P-42m 4.98 4n 1a 2e 1c , vol=145.2 ų 0.835, -1.547, 0.095, 0.332 67.212, 0.517, 12.492, -28.6, 1.5s [best-energy-ok] ID 4-8: * 8 4 111 P-42m 4.98 4n 1a 2e 1c , vol=145.2 ų 0.822, -1.569, 0.122, 0.031 69.719, 0.480, 13.441, -29.9, 19.7s ID 5-9: * 8 4 111 P-42m 4.98 4n 1a 2e 1c , vol=145.2 ų 0.822, -1.569, 0.122, 0.031 69.304, 0.486, 13.281, -29.6, 23.2s ID 6-11: * 8 4 111 P-42m 4.98 4n 1a 2e 1c , vol=145.2 ų 0.833, -1.536, 0.090, 0.318 67.372, 0.515, 12.551, -28.7, 1.5s ID 7-12: * 8 4 111 P-42m 4.98 4n 1a 2e 1c , vol=145.2 ų 0.828, -1.568, 0.114, 0.112 69.034, 0.490, 13.178, -29.5, 21.8s Metrics: Wr=67.2125, R2=0.5168, Chi2=12.4919, score=-28.6082, accepted=False, E=-1.5474, dE=0.0219 Final refinement results: Wr=67.2125, R2=0.5168, Chi2=12.4919 Best structure saved to 0510/cifs/Match_Cu4RbS3_111.cif [Pair 2/183] vol=290.4 ų, spg=55, dims= 5.533 5.535 9.482: 1 WP choices. WP #1: spg=55, count=1, dof=6, n_wps=5, wyckoff=[['4h', '4g'], ['2c'], ['4h', '2a']] ID 8-31: * 16 9 55 Pbam 4.98 4h 4g 2c 4h 2a , vol=290.4 ų nan, -0.913, 0.000, 0.000 [Pair 3/183] vol=145.2 ų, spg=115, dims= 3.913 9.484: 2 WP choices. WP #1: spg=115, count=1, dof=3, n_wps=5, wyckoff=[['2g', '2g'], ['1a'], ['2e', '1d']] ID 9-3: * 8 5 115 P-4m2 4.98 2g 2g 1a 2e 1d , vol=145.2 ų 0.724, -3.254, 0.157, 0.047 74.446, 0.407, 15.325, -32.2, 9.0s [best-energy-ok] ID 10-6: * 8 5 115 P-4m2 4.98 2g 2g 1a 2e 1d , vol=145.2 ų 0.724, -3.254, 0.157, 0.075 74.778, 0.402, 15.463, -32.4, 12.5s ID 11-8: * 8 5 115 P-4m2 4.98 2g 2g 1a 2e 1d , vol=145.2 ų 0.799, -3.234, 0.171, 0.020 63.297, 0.571, 11.079, -26.7, 14.4s [best-energy-ok] ID 12-9: * 8 5 115 P-4m2 4.98 2g 2g 1a 2e 1d , vol=145.2 ų 0.790, -3.231, 0.171, 0.249 64.368, 0.557, 11.457, -27.2, 18.2s ID 13-14: * 8 5 115 P-4m2 4.98 2g 2g 1a 2e 1d , vol=145.2 ų 0.490, -3.121, 0.167, 0.078 ID 14-15: * 8 5 115 P-4m2 4.98 2g 2g 1a 2e 1d , vol=145.2 ų 0.640, -3.049, 0.189, 0.492 ID 15-19: * 8 5 115 P-4m2 4.98 2g 2g 1a 2e 1d , vol=145.2 ų 0.718, -3.254, 0.159, 0.076 75.881, 0.384, 15.922, -33.0, 5.8s ID 16-20: * 8 5 115 P-4m2 4.98 2g 2g 1a 2e 1d , vol=145.2 ų 0.489, -3.121, 0.167, 0.094 ID 17-24: * 8 5 115 P-4m2 4.98 2g 2g 1a 2e 1d , vol=145.2 ų 0.790, -3.231, 0.170, 0.309 64.385, 0.557, 11.463, -27.2, 18.2s ID 18-26: * 8 5 115 P-4m2 4.98 2g 2g 1a 2e 1d , vol=145.2 ų 0.709, -3.253, 0.160, 0.180 75.450, 0.391, 15.742, -32.7, 8.8s Metrics: Wr=63.2973, R2=0.5715, Chi2=11.0790, score=-26.6775, accepted=False, E=-3.2337, dE=0.0204 Final refinement results: Wr=63.2973, R2=0.5715, Chi2=11.0790 Best structure saved to 0510/cifs/Match_Cu4RbS3_115.cif WP #2: spg=115, count=2, dof=3, n_wps=5, wyckoff=[['2g', '2g'], ['1a'], ['2f', '1d']] ID 19-2: * 8 5 115 P-4m2 4.98 2g 2g 1a 2f 1d , vol=145.2 ų 0.972, -4.125, 0.006, 0.090 3.541, 0.999, 0.035, 0.1, 2.1s [best-energy-ok] ID 20-3: * 8 5 115 P-4m2 4.98 2g 2g 1a 2f 1d , vol=145.2 ų 0.972, -4.125, 0.004, 0.054 3.535, 0.999, 0.035, 0.1, 1.9s [best-energy-ok] ID 21-5: * 8 5 115 P-4m2 4.98 2g 2g 1a 2f 1d , vol=145.2 ų 0.686, -3.580, 0.126, 0.055 ID 22-6: * 8 5 115 P-4m2 4.98 2g 2g 1a 2f 1d , vol=145.2 ų 0.974, -4.125, 0.003, 0.070 3.528, 0.999, 0.034, 0.1, 2.1s [best-energy-ok] ID 23-7: * 8 5 115 P-4m2 4.98 2g 2g 1a 2f 1d , vol=145.2 ų 0.972, -4.115, 0.002, 0.267 3.542, 0.999, 0.035, 0.1, 2.0s ID 24-8: * 8 5 115 P-4m2 4.98 2g 2g 1a 2f 1d , vol=145.2 ų 0.973, -4.125, 0.001, 0.091 3.530, 0.999, 0.034, 0.1, 1.7s ID 25-9: * 8 5 115 P-4m2 4.98 2g 2g 1a 2f 1d , vol=145.2 ų 0.972, -4.125, 0.004, 0.045 3.533, 0.999, 0.035, 0.1, 2.1s ID 26-13: * 8 5 115 P-4m2 4.98 2g 2g 1a 2f 1d , vol=145.2 ų 0.974, -4.124, 0.003, 0.110 3.534, 0.999, 0.035, 0.1, 2.3s ID 27-14: * 8 5 115 P-4m2 4.98 2g 2g 1a 2f 1d , vol=145.2 ų 0.973, -4.126, 0.004, 0.026 3.526, 0.999, 0.034, 0.1, 2.0s [best-energy-ok] ID 28-15: * 8 5 115 P-4m2 4.98 2g 2g 1a 2f 1d , vol=145.2 ų 0.681, -3.579, 0.122, 0.059 ID 29-17: * 8 5 115 P-4m2 4.98 2g 2g 1a 2f 1d , vol=145.2 ų 0.973, -4.125, 0.004, 0.033 3.531, 0.999, 0.034, 0.1, 2.1s ID 30-19: * 8 5 115 P-4m2 4.98 2g 2g 1a 2f 1d , vol=145.2 ų 0.973, -4.125, 0.005, 0.079 3.531, 0.999, 0.034, 0.1, 1.9s ID 31-20: * 8 5 115 P-4m2 4.98 2g 2g 1a 2f 1d , vol=145.2 ų 0.973, -4.125, 0.002, 0.065 3.530, 0.999, 0.034, 0.1, 2.1s ID 32-22: * 8 5 115 P-4m2 4.98 2g 2g 1a 2f 1d , vol=145.2 ų 0.684, -3.579, 0.125, 0.102 ID 33-24: * 8 5 115 P-4m2 4.98 2g 2g 1a 2f 1d , vol=145.2 ų 0.973, -4.126, 0.003, 0.027 3.527, 0.999, 0.034, 0.1, 1.9s ID 34-25: * 8 5 115 P-4m2 4.98 2g 2g 1a 2f 1d , vol=145.2 ų 0.973, -4.124, 0.001, 0.100 3.532, 0.999, 0.035, 0.1, 1.9s ID 35-27: * 8 5 115 P-4m2 4.98 2g 2g 1a 2f 1d , vol=145.2 ų 0.974, -4.124, 0.003, 0.110 3.535, 0.999, 0.035, 0.1, 1.8s Metrics: Wr=3.5264, R2=0.9987, Chi2=0.0344, score=0.0806, accepted=True, E=-4.1255, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.5264, R2=0.9987, Chi2=0.0344 Best structure saved to 0510/cifs/Match_Cu4RbS3_115.cif Accepted solution: spg=115, Wr=3.5264, R2=0.9987, Chi2=0.0344, score=0.0806, E=-4.1255, dE=0.0000, Good fit found early: spg=115, R2=0.9987, Chi2=0.0344, dE_global=0.0000. Stopping search after pair 3/183 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 21.7s 2) Structure inference: 29m 41.4s Total: 38m 03.1s Best solution: spg=115, Wr=3.5264, R2=0.9987, Chi2=0.0344, score=0.0806, E=-4.1255, dE=0.0000, Return best result in spg=115. Best inferred-SG score observed: 0.0806