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PmTh3_221
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaPmTh3
Crystal Systemcubic
Input SG221
Solved SG221
R20.9992
Chi20.0099
Rwp/Wr2.8788
Statusaccepted
Valid Structures10
Candidates533
Total Time5m 38.5s
Search Details
Phase 1 SGs160
Phase 2 Pairs272
Refined Structures2
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
219 2 193 780.4 0.0001 52 28 0.539 7.165 17.552 220 1 194 1361.9 0.0000 77 30 0.539 11.701 11.486 221 1 113 459.9 0.0003 53 18 0.540 11.332 3.582 222 2 164 318.5 0.0002 80 23 0.541 5.851 10.745 223 1 182 780.4 0.0001 55 28 0.554 7.165 17.552 224 3 62 520.2 0.0001 167 9 0.565 7.163 7.165 10.135 225 3 62 520.2 0.0001 167 9 0.565 10.135 7.163 7.165 226 2 127 459.9 0.0002 64 23 0.580 11.332 3.582 227 1 164 955.8 0.0001 69 20 0.585 17.552 3.583 228 1 141 1103.8 0.0004 28 14 0.615 7.163 21.512 229 2 185 771.2 0.0000 129 25 0.630 15.479 3.717 230 1 119 764.1 0.0005 38 12 0.630 16.026 2.975 231 1 194 1047.0 0.0001 57 28 0.637 17.555 3.923 232 1 191 780.4 0.0001 75 28 0.648 7.165 17.552 233 1 149 743.4 0.0001 105 22 0.666 15.479 3.583 234 1 88 1103.8 0.0004 35 14 0.688 7.163 21.512 235 2 140 1103.8 0.0004 42 11 0.701 7.163 21.512 236 2 194 780.4 0.0001 89 28 0.705 7.165 17.552 237 3 136 459.9 0.0003 97 18 0.731 11.332 3.582 238 1 150 743.4 0.0001 129 22 0.738 15.479 3.583 239 1 163 1047.0 0.0001 77 28 0.741 17.555 3.923 240 1 163 1047.0 0.0001 73 30 0.746 10.135 11.769 241 1 141 1110.9 0.0011 19 14 0.755 14.319 5.418 242 1 150 780.4 0.0001 107 28 0.773 7.165 17.552 243 1 153 780.4 0.0001 107 28 0.773 7.165 17.552 244 1 151 780.4 0.0001 107 28 0.773 7.165 17.552 245 2 165 780.4 0.0001 110 28 0.784 7.165 17.552 246 1 121 1040.1 0.0003 60 14 0.805 10.130 10.135 247 2 140 1040.1 0.0003 60 14 0.805 10.130 10.135 248 1 164 780.4 0.0001 126 28 0.839 7.165 17.552 249 1 149 780.4 0.0001 127 28 0.843 7.165 17.552 250 2 139 1040.1 0.0003 70 14 0.869 10.130 10.135 251 1 186 780.4 0.0001 150 28 0.916 7.165 17.552 252 1 143 743.4 0.0001 216 22 0.955 15.479 3.583 253 1 121 1103.8 0.0004 70 14 0.973 7.163 21.512 254 1 88 1110.9 0.0011 33 14 0.995 14.319 5.418 255 2 185 780.4 0.0001 185 28 1.017 7.165 17.552 256 1 149 1047.0 0.0001 157 28 1.058 17.555 3.923 257 1 164 976.3 0.0002 72 29 1.076 14.918 5.066 258 1 194 1351.1 0.0002 71 29 1.088 17.546 5.068 259 1 149 1047.0 0.0001 157 30 1.094 10.135 11.769 260 2 139 1103.8 0.0004 91 14 1.109 7.163 21.512 261 1 82 1040.1 0.0003 120 14 1.138 10.130 10.135 262 1 145 780.4 0.0001 248 28 1.177 7.165 17.552 263 1 194 1352.0 0.0002 90 29 1.202 10.133 15.203 264 1 143 780.4 0.0001 288 28 1.269 7.165 17.552 265 1 82 1103.8 0.0004 140 14 1.375 7.163 21.512 266 1 121 1110.9 0.0011 66 14 1.408 14.319 5.418 267 2 139 1110.9 0.0011 71 14 1.460 14.319 5.418 268 1 167 767.5 0.0639 5 11 1.481 5.978 24.801 269 2 140 1110.9 0.0013 84 13 1.667 14.319 5.418 270 1 82 1110.9 0.0011 132 14 1.991 14.319 5.418 271 2 166 767.5 0.0639 82 11 5.997 5.978 24.801 272 2 148 767.5 0.0639 92 11 6.352 5.978 24.801 [Pair 1/272] vol=75.1 ų, spg=191, dims= 4.137 5.066: 3 WP choices. WP #1: spg=191, count=2, dof=0, n_wps=3, wyckoff=[['1a'], ['2c', '1b']] WP #2: spg=191, count=1, dof=0, n_wps=2, wyckoff=[['1a'], ['3f']] ID 1-1: * 4 2 191 P6/mmm 18.60 1a 3f , vol=75.1 ų 0.168, 8.720, 0.071, 0.000 WP #3: spg=191, count=2, dof=0, n_wps=2, wyckoff=[['1a'], ['3g']] ID 2-1: * 4 2 191 P6/mmm 18.60 1a 3g , vol=75.1 ų 0.660, -0.289, 0.242, 0.000 [Pair 2/272] vol=130.0 ų, spg=221, dims= 5.066: 2 WP choices. WP #1: spg=221, count=2, dof=0, n_wps=2, wyckoff=[['1b'], ['3c']] ID 3-1: * 4 1 221 Pm-3m 10.74 1b 3c , vol=130.0 ų 0.691, -4.765, 0.100, 0.000 WP #2: spg=221, count=24, dof=0, n_wps=2, wyckoff=[['1b'], ['3d']] ID 4-1: * 4 1 221 Pm-3m 10.74 1b 3d , vol=130.0 ų 0.987, -6.697, 0.002, 0.000 2.879, 0.999, 0.010, 0.3, 9.7s [best-energy-ok] Metrics: Wr=2.8788, R2=0.9992, Chi2=0.0099, score=0.3452, accepted=True, E=-6.6969, dE=0.0000 Final refinement results: Wr=2.8788, R2=0.9992, Chi2=0.0099 Best structure saved to 0510/cifs/Match_PmTh3_221.cif Accepted solution: spg=221, Wr=2.8788, R2=0.9992, Chi2=0.0099, score=0.3452, E=-6.6969, dE=0.0000, Good fit found for spg=221, but skipping early stop because only 4 structures have been explored [Pair 3/272] vol=150.2 ų, spg=191, dims= 5.850 5.066: 3 WP choices. WP #1: spg=191, count=2, dof=0, n_wps=3, wyckoff=[['1a'], ['2c', '1b']] ID 5-1: * 4 2 191 P6/mmm 9.30 1a 2c 1b , vol=150.2 ų 0.721, -5.568, 0.009, 0.000 WP #2: spg=191, count=1, dof=0, n_wps=2, wyckoff=[['1a'], ['3f']] ID 6-1: * 4 2 191 P6/mmm 9.30 1a 3f , vol=150.2 ų 0.293, -3.682, 0.206, 0.000 WP #3: spg=191, count=2, dof=0, n_wps=2, wyckoff=[['1a'], ['3g']] ID 7-1: * 4 2 191 P6/mmm 9.30 1a 3g , vol=150.2 ų 0.432, -5.248, 0.063, 0.000 [Pair 4/272] vol=106.2 ų, spg=191, dims= 5.850 3.582: 3 WP choices. WP #1: spg=191, count=2, dof=0, n_wps=3, wyckoff=[['1a'], ['2c', '1b']] ID 8-1: * 4 2 191 P6/mmm 13.15 1a 2c 1b , vol=106.2 ų 0.829, -4.578, 0.021, 0.000 53.154, 0.714, 3.371, -20.9, 1.1s WP #2: spg=191, count=1, dof=0, n_wps=2, wyckoff=[['1a'], ['3f']] ID 9-1: * 4 2 191 P6/mmm 13.15 1a 3f , vol=106.2 ų 0.308, -5.344, 0.137, 0.000 WP #3: spg=191, count=2, dof=0, n_wps=2, wyckoff=[['1a'], ['3g']] ID 10-1: * 4 2 191 P6/mmm 13.15 1a 3g , vol=106.2 ų 0.689, -6.028, 0.098, 0.000 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: 4m 40.2s 2) Structure inference: 0m 58.3s Total: 5m 38.5s Best solution: spg=221, Wr=2.8788, R2=0.9992, Chi2=0.0099, score=0.3452, E=-6.6969, dE=0.0000, Return best result in spg=221. Best inferred-SG score observed: 0.3452