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Hg2Pt_123
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaHg2Pt
Crystal Systemtetragonal
Input SG123
Solved SG123
R20.9989
Chi20.0158
Rwp/Wr3.2546
Statusaccepted
Valid Structures10
Candidates163
Total Time17m 34.1s
Search Details
Phase 1 SGs113
Phase 2 Pairs138
Refined Structures2
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
98 1 119 884.0 0.0297 90 11 3.634 9.681 9.432 99 1 180 1480.4 0.0017 210 30 3.690 15.817 6.833 100 1 131 564.1 0.0479 39 30 3.715 7.632 9.685 101 1 181 782.7 0.0266 63 23 3.869 9.703 9.599 102 1 85 589.8 0.0222 78 30 3.954 9.685 6.288 103 1 162 782.7 0.0246 72 24 4.094 9.703 9.599 104 1 185 782.7 0.0266 99 18 4.315 9.703 9.599 105 1 189 846.0 0.0599 55 16 4.375 5.981 27.311 106 1 98 865.3 0.0817 69 11 4.716 15.314 3.690 107 1 189 782.7 0.0246 99 24 4.801 9.703 9.599 108 1 80 884.0 0.0297 162 11 4.876 9.681 9.432 109 1 194 846.0 0.0599 69 16 4.900 5.981 27.311 110 1 139 865.3 0.0817 75 11 4.917 15.314 3.690 111 2 121 884.0 0.0297 171 11 5.009 9.681 9.432 112 1 141 1416.1 0.0878 69 7 5.070 21.657 3.019 113 1 82 1426.1 0.0076 231 16 5.111 9.685 15.202 114 2 163 782.7 0.0246 117 24 5.219 9.703 9.599 115 1 181 846.0 0.0599 79 16 5.244 5.981 27.311 116 1 119 865.3 0.0817 90 11 5.386 15.314 3.690 117 1 162 846.0 0.0599 84 16 5.407 5.981 27.311 118 2 177 782.7 0.0246 126 24 5.416 9.703 9.599 119 1 186 782.7 0.0266 162 22 6.073 9.703 9.599 120 2 177 846.0 0.0599 114 16 6.299 5.981 27.311 121 1 192 1457.3 0.0195 117 24 6.482 16.776 5.980 122 1 124 1296.9 0.0380 129 14 6.497 6.849 27.650 123 1 193 1457.3 0.0195 122 24 6.619 16.776 5.980 124 2 163 846.0 0.0599 131 16 6.752 5.981 27.311 125 1 192 1345.1 0.0358 87 24 6.850 11.897 10.973 126 1 185 846.0 0.0599 165 14 7.118 5.981 27.311 127 1 187 1123.2 0.0196 180 25 7.219 13.768 6.842 128 1 193 1345.1 0.0358 97 24 7.233 11.897 10.973 129 1 80 865.3 0.0817 198 11 7.989 15.314 3.690 130 2 121 865.3 0.0817 201 11 8.049 15.314 3.690 131 1 124 1285.0 0.0544 122 20 8.591 13.697 6.849 132 1 131 1285.0 0.0544 114 23 8.878 13.697 6.849 133 1 131 1296.9 0.0380 198 18 9.059 6.849 27.650 134 1 129 1296.9 0.0382 189 19 9.104 6.849 27.650 135 1 180 1345.1 0.0360 182 27 10.511 11.897 10.973 136 1 187 971.2 0.0669 152 30 11.004 9.683 11.960 137 1 82 1416.1 0.0634 315 11 11.651 21.657 3.019 138 1 186 846.0 0.0599 486 16 13.006 5.981 27.311 [Pair 1/138] vol=70.1 ų, spg=115, dims= 4.840 2.990: 1 WP choices. WP #1: spg=115, count=1, dof=1, n_wps=2, wyckoff=[['2g'], ['1b']] ID 1-1: * 3 3 115 P-4m2 14.13 2g 1b , vol=70.1 ų 0.988, -2.282, 0.000, 0.000 3.255, 0.999, 0.016, 0.2, 9.8s [best-energy-ok] ID 2-2: * 3 3 115 P-4m2 14.13 2g 1b , vol=70.1 ų 0.596, -1.807, 0.127, 0.000 Metrics: Wr=3.2546, R2=0.9989, Chi2=0.0158, score=0.1934, accepted=True, E=-2.2822, dE=0.0000 Final refinement results: Wr=3.2546, R2=0.9989, Chi2=0.0158 Best structure saved to 0510/cifs/Match_Hg2Pt_115.cif Accepted solution: spg=115, Wr=3.2546, R2=0.9989, Chi2=0.0158, score=0.1934, E=-2.2822, dE=0.0000, Good fit found for spg=115, but skipping early stop because only 2 structures have been explored [Pair 2/138] vol=70.1 ų, spg=123, dims= 4.840 2.990: 5 WP choices. WP #1: spg=123, count=1, dof=1, n_wps=2, wyckoff=[['2h'], ['1d']] WP #2: spg=123, count=1, dof=1, n_wps=2, wyckoff=[['2g'], ['1d']] WP #3: spg=123, count=2, dof=0, n_wps=3, wyckoff=[['1d', '1a'], ['1b']] WP #4: spg=123, count=1, dof=0, n_wps=2, wyckoff=[['2f'], ['1b']] ID 3-1: * 3 2 123 P4/mmm 14.13 2f 1b , vol=70.1 ų 0.988, -2.282, 0.000, 0.000 3.255, 0.999, 0.016, 0.2, 2.0s [best-energy-ok] Metrics: Wr=3.2546, R2=0.9989, Chi2=0.0158, score=0.1934, accepted=True, E=-2.2822, dE=0.0000 Final refinement results: Wr=3.2546, R2=0.9989, Chi2=0.0158 Best structure saved to 0510/cifs/Match_Hg2Pt_123.cif Accepted solution: spg=123, Wr=3.2546, R2=0.9989, Chi2=0.0158, score=0.1934, E=-2.2822, dE=0.0000, Good fit found for spg=123, but skipping early stop because only 3 structures have been explored WP #5: spg=123, count=4, dof=0, n_wps=2, wyckoff=[['2f'], ['1a']] ID 4-1: * 3 2 123 P4/mmm 14.13 2f 1a , vol=70.1 ų 0.596, -1.807, 0.127, 0.000 Accepted solution: spg=123, Wr=3.2546, R2=0.9989, Chi2=0.0158, score=0.1934, E=-2.2822, dE=0.0000, Good fit found for spg=123, but skipping early stop because only 4 structures have been explored [Pair 3/138] vol=140.1 ų, spg=127, dims= 6.845 2.990: 1 WP choices. WP #1: spg=127, count=1, dof=1, n_wps=2, wyckoff=[['4g'], ['2b']] ID 5-3: * 6 3 127 P4/mbm 14.13 4g 2b , vol=140.1 ų 0.556, -2.208, 0.030, 0.269 ID 6-4: * 6 3 127 P4/mbm 14.13 4g 2b , vol=140.1 ų 0.556, -2.208, 0.030, 0.269 ID 7-5: * 6 3 127 P4/mbm 14.13 4g 2b , vol=140.1 ų 0.556, -2.208, 0.030, 0.269 ID 8-6: * 6 3 127 P4/mbm 14.13 4g 2b , vol=140.1 ų 0.556, -2.208, 0.030, 0.269 [Pair 4/138] vol=140.1 ų, spg=123, dims= 6.845 2.990: 2 WP choices. WP #1: spg=123, count=1, dof=3, n_wps=3, wyckoff=[['2g', '2g'], ['2h']] WP #2: spg=123, count=1, dof=2, n_wps=4, wyckoff=[['2g', '1c', '1b'], ['2h']] [Pair 5/138] vol=140.1 ų, spg=129, dims= 6.845 2.990: 2 WP choices. WP #1: spg=129, count=2, dof=3, n_wps=3, wyckoff=[['2c', '2c'], ['2c']] WP #2: spg=129, count=70, dof=2, n_wps=3, wyckoff=[['2c', '2a'], ['2c']] [Pair 6/138] vol=140.1 ų, spg=84, dims= 4.840 5.981: 1 WP choices. WP #1: spg=84, count=1, dof=2, n_wps=2, wyckoff=[['4j'], ['2d']] ID 9-2: * 6 4 84 P42/m 14.13 4j 2d , vol=140.1 ų 0.599, -1.366, 0.114, 0.043 ID 10-3: * 6 4 84 P42/m 14.13 4j 2d , vol=140.1 ų 0.311, -1.091, 0.164, 0.029 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 3m 06.4s 2) Structure inference: 14m 27.7s Total: 17m 34.1s Best solution: spg=115, Wr=3.2546, R2=0.9989, Chi2=0.0158, score=0.1934, E=-2.2822, dE=0.0000, Return best result in spg=115. Best inferred-SG score observed: 0.1934