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Ga3Ti2_83
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaGa3Ti2
Crystal Systemtetragonal
Input SG83
Solved SG83
R20.9981
Chi20.0171
Rwp/Wr4.2693
Statusaccepted
Valid Structures16
Candidates177
Total Time15m 07.1s
Search Details
Phase 1 SGs160
Phase 2 Pairs127
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
66 1 39 671.4 0.0099 150 11 3.398 8.016 6.193 13.524 67 1 58 335.7 0.0433 60 20 3.628 6.194 6.762 8.016 68 1 58 335.7 0.0433 60 20 3.628 6.762 6.194 8.016 69 1 31 284.2 0.0160 160 21 3.750 5.631 4.008 12.593 70 1 36 671.4 0.0099 190 11 3.824 8.016 13.524 6.193 71 1 36 671.4 0.0099 190 11 3.824 8.016 6.193 13.524 72 2 27 284.2 0.0160 177 21 3.944 12.593 4.008 5.631 73 1 36 671.4 0.0099 210 11 4.021 6.193 13.524 8.016 74 1 36 671.4 0.0099 210 11 4.021 6.193 8.016 13.524 75 2 65 286.3 0.1206 39 22 4.259 5.631 4.228 12.024 76 2 65 286.3 0.1206 39 22 4.259 4.228 5.631 12.024 77 2 27 284.2 0.0160 219 21 4.387 5.631 4.008 12.593 78 3 63 335.7 0.0433 88 20 4.393 8.016 6.194 6.762 79 2 62 671.4 0.0099 261 11 4.482 8.016 13.524 6.193 80 2 62 671.4 0.0099 261 11 4.482 6.193 13.524 8.016 81 1 63 637.0 0.0179 116 17 4.522 4.028 8.016 19.729 82 1 19 335.7 0.0433 100 20 4.683 8.016 6.194 6.762 83 1 33 335.7 0.0433 100 20 4.683 6.194 8.016 6.762 84 1 33 335.7 0.0433 100 20 4.683 6.194 6.762 8.016 85 1 33 335.7 0.0433 100 20 4.683 6.762 6.194 8.016 86 2 62 671.4 0.0099 306 11 4.853 13.524 8.016 6.193 87 2 62 671.4 0.0099 306 11 4.853 6.193 8.016 13.524 88 2 36 335.7 0.0433 108 20 4.867 8.016 6.194 6.762 89 2 62 671.4 0.0099 324 11 4.994 13.524 6.193 8.016 90 2 62 671.4 0.0099 324 11 4.994 8.016 6.193 13.524 91 1 20 637.0 0.0179 136 18 5.026 8.016 4.028 19.729 92 1 31 335.7 0.0433 120 20 5.130 8.016 6.194 6.762 93 1 31 335.7 0.0433 120 20 5.130 8.016 6.762 6.194 94 1 31 335.7 0.0433 140 20 5.541 6.194 6.762 8.016 95 1 31 335.7 0.0433 140 20 5.541 6.762 6.194 8.016 96 2 59 197.0 0.0767 118 28 5.760 4.125 2.824 16.913 97 2 59 197.0 0.0767 124 28 5.904 2.824 4.125 16.913 98 2 27 335.7 0.0433 176 20 6.213 8.016 6.762 6.194 99 2 27 335.7 0.0433 188 20 6.421 6.194 6.762 8.016 100 1 60 637.0 0.0179 140 30 6.509 4.028 8.016 19.729 101 2 31 197.0 0.0767 152 28 6.537 4.125 16.913 2.824 102 1 39 637.0 0.0281 170 17 6.551 19.729 8.016 4.028 103 1 39 637.0 0.0281 178 17 6.704 19.729 4.028 8.016 104 2 31 197.0 0.0767 164 28 6.790 2.824 16.913 4.125 105 1 36 637.0 0.0179 270 17 6.899 4.028 8.016 19.729 106 1 60 637.0 0.0282 132 29 7.466 19.729 4.028 8.016 107 5 62 335.7 0.0433 268 20 7.667 6.194 8.016 6.762 108 5 62 335.7 0.0433 268 20 7.667 6.762 8.016 6.194 109 5 62 335.7 0.0433 296 20 8.057 6.194 6.762 8.016 110 1 31 286.3 0.1206 160 22 8.627 5.631 12.024 4.228 111 1 63 1214.2 0.0395 168 12 8.757 6.762 5.631 31.885 112 1 63 1214.2 0.0395 172 12 8.861 5.631 6.762 31.885 113 1 31 286.3 0.1206 170 22 8.892 4.228 12.024 5.631 114 1 63 1214.2 0.0395 218 12 9.975 31.885 5.631 6.762 115 1 63 1214.2 0.0395 224 12 10.112 31.885 6.762 5.631 116 1 63 1160.2 0.0853 159 11 10.886 15.706 4.608 16.032 117 1 141 1358.7 0.1088 100 14 11.513 10.557 12.190 118 1 63 1270.2 0.0371 167 23 11.829 10.124 4.608 27.229 119 1 63 1214.2 0.0395 322 12 12.124 5.631 31.885 6.762 120 1 63 1214.2 0.0395 324 12 12.161 6.762 31.885 5.631 121 1 63 1160.2 0.0853 203 11 12.300 4.608 15.706 16.032 122 1 63 1270.2 0.0371 191 24 12.911 4.608 10.124 27.229 123 1 63 1160.2 0.0853 231 11 13.121 15.706 16.032 4.608 124 1 122 1358.7 0.1088 150 14 14.100 10.557 12.190 125 1 122 1305.7 0.0904 173 16 14.674 17.818 4.112 126 2 62 603.4 0.0931 348 23 17.014 4.076 8.016 18.467 127 2 62 603.4 0.0931 384 23 17.872 8.016 4.076 18.467 [Pair 1/127] vol=158.7 ų, spg=123, dims= 6.294 4.007: 1 WP choices. WP #1: spg=123, count=1, dof=4, n_wps=6, wyckoff=[['2g', '2g', '1c', '1b'], ['2h', '2h']] [Pair 2/127] vol=158.7 ų, spg=83, dims= 6.294 4.007: 1 WP choices. WP #1: spg=83, count=1, dof=4, n_wps=4, wyckoff=[['4j', '1d', '1a'], ['4k']] ID 1-3: * 10 6 83 P4/m 6.38 4j 1d 1a 4k , vol=158.7 ų 0.840, -5.044, 0.045, 0.029 56.051, 0.680, 2.942, -22.0, 31.6s [best-energy-ok] ID 2-4: * 10 6 83 P4/m 6.38 4j 1d 1a 4k , vol=158.7 ų 0.392, -4.193, 0.216, 0.038 ID 3-5: * 10 6 83 P4/m 6.38 4j 1d 1a 4k , vol=158.7 ų 0.985, -5.427, 0.001, 0.088 4.273, 0.998, 0.017, -0.2, 3.0s [best-energy-ok] ID 4-6: * 10 6 83 P4/m 6.38 4j 1d 1a 4k , vol=158.7 ų 0.985, -5.427, 0.002, 0.079 4.312, 0.998, 0.017, -0.2, 2.6s ID 5-8: * 10 6 83 P4/m 6.38 4j 1d 1a 4k , vol=158.7 ų 0.601, -4.259, 0.229, 0.020 ID 6-10: * 10 6 83 P4/m 6.38 4j 1d 1a 4k , vol=158.7 ų 0.328, -4.394, 0.236, 0.051 ID 7-11: * 10 6 83 P4/m 6.38 4j 1d 1a 4k , vol=158.7 ų 0.840, -5.044, 0.044, 0.044 56.028, 0.680, 2.940, -22.0, 24.6s ID 8-12: * 10 6 83 P4/m 6.38 4j 1d 1a 4k , vol=158.7 ų 0.985, -5.427, 0.001, 0.040 4.269, 0.998, 0.017, -0.2, 2.9s [best-energy-ok] ID 9-13: * 10 6 83 P4/m 6.38 4j 1d 1a 4k , vol=158.7 ų 0.985, -5.427, 0.000, 0.092 4.310, 0.998, 0.017, -0.2, 2.8s ID 10-15: * 10 6 83 P4/m 6.38 4j 1d 1a 4k , vol=158.7 ų 0.899, -5.186, 0.043, 0.079 35.972, 0.868, 1.212, -13.3, 42.1s ID 11-18: * 10 6 83 P4/m 6.38 4j 1d 1a 4k , vol=158.7 ų 0.329, -4.394, 0.234, 0.073 ID 12-19: * 10 6 83 P4/m 6.38 4j 1d 1a 4k , vol=158.7 ų 0.328, -4.394, 0.236, 0.064 ID 13-20: * 10 6 83 P4/m 6.38 4j 1d 1a 4k , vol=158.7 ų 0.985, -5.427, 0.000, 0.097 4.442, 0.998, 0.018, -0.3, 2.4s ID 14-22: * 10 6 83 P4/m 6.38 4j 1d 1a 4k , vol=158.7 ų 0.985, -5.427, 0.001, 0.081 4.309, 0.998, 0.017, -0.2, 2.8s ID 15-23: * 10 6 83 P4/m 6.38 4j 1d 1a 4k , vol=158.7 ų 0.392, -4.193, 0.216, 0.038 ID 16-24: * 10 6 83 P4/m 6.38 4j 1d 1a 4k , vol=158.7 ų 0.900, -5.186, 0.042, 0.023 36.200, 0.867, 1.227, -13.4, 13.2s Metrics: Wr=4.2693, R2=0.9981, Chi2=0.0171, score=-0.2139, accepted=True, E=-5.4275, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.2693, R2=0.9981, Chi2=0.0171 Best structure saved to 0510/cifs/Match_Ga3Ti2_83.cif Accepted solution: spg=83, Wr=4.2693, R2=0.9981, Chi2=0.0171, score=-0.2139, E=-5.4275, dE=0.0000, Good fit found early: spg=83, R2=0.9981, Chi2=0.0171, dE_global=0.0000. Stopping search after pair 2/127 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 18.3s 2) Structure inference: 3m 48.8s Total: 15m 07.1s Best solution: spg=83, Wr=4.2693, R2=0.9981, Chi2=0.0171, score=-0.2139, E=-5.4275, dE=0.0000, Return best result in spg=83. Best inferred-SG score observed: -0.2139