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Se4Tb3_220
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaSe4Tb3
Crystal Systemcubic
Input SG220
Solved SG122
R20.9973
Chi20.0334
Rwp/Wr5.1881
Statusaccepted
Valid Structures47
Candidates253
Total Time19m 37.0s
Search Details
Phase 1 SGs160
Phase 2 Pairs212
Refined Structures18
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
199 2 148 1203.0 0.0978 167 10 4.086 19.525 3.644 200 1 128 1481.7 0.0371 186 17 4.157 19.485 3.903 201 2 159 602.8 0.0528 260 25 4.337 14.262 3.422 202 2 176 1292.1 0.0157 319 29 4.657 19.486 3.929 203 2 176 1202.3 0.0234 319 24 4.803 19.520 3.644 204 2 176 1279.0 0.0230 259 30 4.938 14.004 7.531 205 2 159 693.7 0.0845 260 24 5.506 14.996 3.562 206 2 159 663.9 0.0697 332 25 5.748 5.987 21.390 207 2 176 880.3 0.0760 210 29 5.854 10.015 10.135 208 2 159 777.8 0.0746 316 23 5.993 7.191 17.369 209 2 176 1084.5 0.0620 254 29 6.585 14.247 6.169 210 2 176 1114.6 0.0573 362 22 6.765 22.899 2.454 211 2 176 1206.4 0.0771 270 28 7.683 15.164 6.058 212 2 176 1278.9 0.1104 238 29 8.721 8.124 22.375 [Pair 1/212] vol=166.1 ų, spg=123, dims= 6.171 4.362: 1 WP choices. WP #1: spg=123, count=1, dof=2, n_wps=3, wyckoff=[['4i'], ['2h', '1c']] [Pair 2/212] vol=166.1 ų, spg=111, dims= 6.171 4.362: 1 WP choices. WP #1: spg=111, count=1, dof=2, n_wps=4, wyckoff=[['4n'], ['1d', '1c', '1a']] ID 1-3: * 7 4 111 P-42m 7.92 4n 1d 1c 1a , vol=166.1 ų 0.248, -3.587, 0.228, 0.063 ID 2-4: * 7 4 111 P-42m 7.92 4n 1d 1c 1a , vol=166.1 ų 0.248, -3.587, 0.230, 0.140 ID 3-5: * 7 4 111 P-42m 7.92 4n 1d 1c 1a , vol=166.1 ų 0.248, -3.587, 0.228, 0.063 ID 4-6: * 7 4 111 P-42m 7.92 4n 1d 1c 1a , vol=166.1 ų 0.242, -3.444, 0.134, 0.010 ID 5-8: * 7 4 111 P-42m 7.92 4n 1d 1c 1a , vol=166.1 ų 0.243, -3.444, 0.132, 0.055 [Pair 3/212] vol=664.5 ų, spg=141, dims= 8.728 8.724: 2 WP choices. WP #1: spg=141, count=1, dof=2, n_wps=3, wyckoff=[['16h'], ['8d', '4a']] ID 6-1: * 28 4 141 I41/amd 7.92 16h 8d 4a , vol=664.5 ų 0.816, -5.720, 0.066, 0.043 50.096, 0.745, 3.118, -19.5, 11.3s [best-energy-ok] ID 7-2: * 28 4 141 I41/amd 7.92 16h 8d 4a , vol=664.5 ų 0.815, -5.720, 0.066, 0.078 50.003, 0.746, 3.106, -19.5, 5.0s [best-energy-ok] ID 8-5: * 28 4 141 I41/amd 7.92 16h 8d 4a , vol=664.5 ų 0.816, -5.720, 0.066, 0.063 37.821, 0.855, 1.777, -14.2, 14.8s [best-energy-ok] ID 9-9: * 28 4 141 I41/amd 7.92 16h 8d 4a , vol=664.5 ų 0.815, -5.720, 0.066, 0.078 50.003, 0.746, 3.106, -19.5, 4.5s ID 10-10: * 28 4 141 I41/amd 7.92 16h 8d 4a , vol=664.5 ų 0.816, -5.720, 0.066, 0.043 50.096, 0.745, 3.118, -19.5, 5.6s Metrics: Wr=37.8207, R2=0.8545, Chi2=1.7772, score=-14.2019, accepted=False, E=-5.7199, dE=0.0000 Final refinement results: Wr=37.8207, R2=0.8545, Chi2=1.7772 Best structure saved to 0510/cifs/Match_Se4Tb3_141.cif WP #2: spg=141, count=1, dof=1, n_wps=4, wyckoff=[['8d', '8c'], ['8e', '4a']] ID 11-1: * 28 3 141 I41/amd 7.92 8d 8c 8e 4a , vol=664.5 ų 0.405, -3.702, 0.274, 0.084 ID 12-4: * 28 3 141 I41/amd 7.92 8d 8c 8e 4a , vol=664.5 ų 0.405, -3.702, 0.274, 0.084 ID 13-5: * 28 3 141 I41/amd 7.92 8d 8c 8e 4a , vol=664.5 ų 0.402, -3.702, 0.274, 0.073 ID 14-6: * 28 3 141 I41/amd 7.92 8d 8c 8e 4a , vol=664.5 ų 0.402, -3.702, 0.274, 0.073 [Pair 4/212] vol=166.1 ų, spg=99, dims= 6.171 4.362: 1 WP choices. WP #1: spg=99, count=1, dof=5, n_wps=5, wyckoff=[['2c', '2c'], ['1b', '1a', '1a']] ID 15-1: * 7 7 99 P4mm 7.92 2c 2c 1b 1a 1a , vol=166.1 ų 0.198, -3.498, 0.092, 0.181 ID 16-2: * 7 7 99 P4mm 7.92 2c 2c 1b 1a 1a , vol=166.1 ų 0.181, -3.467, 0.097, 0.109 ID 17-3: * 7 7 99 P4mm 7.92 2c 2c 1b 1a 1a , vol=166.1 ų 0.195, -3.516, 0.093, 0.070 ID 18-6: * 7 7 99 P4mm 7.92 2c 2c 1b 1a 1a , vol=166.1 ų 0.198, -3.498, 0.092, 0.185 ID 19-7: * 7 7 99 P4mm 7.92 2c 2c 1b 1a 1a , vol=166.1 ų 0.181, -3.467, 0.097, 0.112 ID 20-12: * 7 7 99 P4mm 7.92 2c 2c 1b 1a 1a , vol=166.1 ų 0.184, -3.471, 0.097, 0.189 ID 21-13: * 7 7 99 P4mm 7.92 2c 2c 1b 1a 1a , vol=166.1 ų 0.196, -3.516, 0.093, 0.080 ID 22-14: * 7 7 99 P4mm 7.92 2c 2c 1b 1a 1a , vol=166.1 ų 0.175, -3.460, 0.097, 0.183 ID 23-15: * 7 7 99 P4mm 7.92 2c 2c 1b 1a 1a , vol=166.1 ų 0.184, -3.471, 0.097, 0.189 ID 24-16: * 7 7 99 P4mm 7.92 2c 2c 1b 1a 1a , vol=166.1 ų 0.184, -3.471, 0.097, 0.189 ID 25-18: * 7 7 99 P4mm 7.92 2c 2c 1b 1a 1a , vol=166.1 ų 0.181, -3.467, 0.097, 0.109 ID 26-19: * 7 7 99 P4mm 7.92 2c 2c 1b 1a 1a , vol=166.1 ų 0.194, -3.517, 0.093, 0.032 ID 27-20: * 7 7 99 P4mm 7.92 2c 2c 1b 1a 1a , vol=166.1 ų 0.198, -3.498, 0.092, 0.181 [Pair 5/212] vol=266.4 ų, spg=191, dims= 8.727 4.039: 1 WP choices. WP #1: spg=191, count=2, dof=1, n_wps=3, wyckoff=[['2e', '2d'], ['3f']] ID 28-3: * 7 3 191 P6/mmm 4.94 2e 2d 3f , vol=266.4 ų 0.548, -3.520, 0.010, 0.208 ID 29-4: * 7 3 191 P6/mmm 4.94 2e 2d 3f , vol=266.4 ų 0.548, -3.520, 0.010, 0.208 [Pair 6/212] vol=664.5 ų, spg=122, dims= 8.728 8.724: 1 WP choices. WP #1: spg=122, count=2, dof=4, n_wps=3, wyckoff=[['16e'], ['8d', '4b']] ID 30-1: * 28 6 122 I-42d 7.92 16e 8d 4b , vol=664.5 ų 0.986, -5.795, 0.000, 0.075 5.981, 0.996, 0.044, -0.9, 4.2s [best-energy-ok] ID 31-2: * 28 6 122 I-42d 7.92 16e 8d 4b , vol=664.5 ų 0.986, -5.795, 0.000, 0.060 6.017, 0.996, 0.045, -0.9, 4.7s ID 32-3: * 28 6 122 I-42d 7.92 16e 8d 4b , vol=664.5 ų 0.986, -5.795, 0.001, 0.036 6.042, 0.996, 0.045, -0.9, 4.4s ID 33-4: * 28 6 122 I-42d 7.92 16e 8d 4b , vol=664.5 ų 0.687, -3.425, 0.085, 0.013 ID 34-5: * 28 6 122 I-42d 7.92 16e 8d 4b , vol=664.5 ų 0.577, -4.419, 0.138, 0.061 ID 35-6: * 28 6 122 I-42d 7.92 16e 8d 4b , vol=664.5 ų 0.986, -5.794, 0.002, 0.100 5.262, 0.997, 0.034, -0.6, 4.3s [best-energy-ok] ID 36-7: * 28 6 122 I-42d 7.92 16e 8d 4b , vol=664.5 ų 0.816, -5.720, 0.066, 0.089 37.875, 0.854, 1.782, -14.2, 15.2s ID 37-9: * 28 6 122 I-42d 7.92 16e 8d 4b , vol=664.5 ų 0.470, -3.599, 0.173, 0.083 ID 38-10: * 28 6 122 I-42d 7.92 16e 8d 4b , vol=664.5 ų 0.986, -5.794, 0.001, 0.095 5.653, 0.997, 0.040, -0.8, 4.4s ID 39-13: * 28 6 122 I-42d 7.92 16e 8d 4b , vol=664.5 ų 0.983, -5.781, 0.013, 0.369 5.216, 0.997, 0.034, -0.6, 4.0s [best-energy-ok] ID 40-14: * 28 6 122 I-42d 7.92 16e 8d 4b , vol=664.5 ų 0.986, -5.793, 0.003, 0.121 5.636, 0.997, 0.039, -0.8, 4.0s ID 41-16: * 28 6 122 I-42d 7.92 16e 8d 4b , vol=664.5 ų 0.342, -3.348, 0.125, 0.062 ID 42-19: * 28 6 122 I-42d 7.92 16e 8d 4b , vol=664.5 ų 0.985, -5.791, 0.006, 0.086 5.269, 0.997, 0.034, -0.6, 3.7s ID 43-21: * 28 6 122 I-42d 7.92 16e 8d 4b , vol=664.5 ų 0.687, -4.381, 0.127, 0.036 ID 44-24: * 28 6 122 I-42d 7.92 16e 8d 4b , vol=664.5 ų 0.986, -5.795, 0.000, 0.073 6.116, 0.996, 0.046, -1.0, 3.8s ID 45-26: * 28 6 122 I-42d 7.92 16e 8d 4b , vol=664.5 ų 0.986, -5.791, 0.005, 0.150 5.188, 0.997, 0.033, -0.6, 3.7s [best-energy-ok] ID 46-28: * 28 6 122 I-42d 7.92 16e 8d 4b , vol=664.5 ų 0.986, -5.795, 0.002, 0.066 5.260, 0.997, 0.034, -0.6, 4.1s ID 47-29: * 28 6 122 I-42d 7.92 16e 8d 4b , vol=664.5 ų 0.986, -5.795, 0.001, 0.066 5.927, 0.996, 0.044, -0.9, 3.8s Metrics: Wr=5.1881, R2=0.9973, Chi2=0.0334, score=-0.5861, accepted=True, E=-5.7909, dE=0.0044 Early stop: excellent solution found. Final refinement results: Wr=5.1881, R2=0.9973, Chi2=0.0334 Best structure saved to 0510/cifs/Match_Se4Tb3_122.cif Accepted solution: spg=122, Wr=5.1881, R2=0.9973, Chi2=0.0334, score=-0.5861, E=-5.7909, dE=0.0044, Good fit found early: spg=122, R2=0.9973, Chi2=0.0334, dE_global=0.0044. Stopping search after pair 6/212 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 52.4s 2) Structure inference: 8m 44.6s Total: 19m 37.0s Best solution: spg=122, Wr=5.1881, R2=0.9973, Chi2=0.0334, score=-0.5861, E=-5.7909, dE=0.0044, Return best result in spg=122. Best inferred-SG score observed: -0.5861