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GaInSe2_130
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaGaInSe2
Crystal Systemtetragonal
Input SG130
Solved SG130
R20.9988
Chi20.0261
Rwp/Wr3.3879
Statusaccepted
Valid Structures18
Candidates737
Total Time16m 30.0s
Search Details
Phase 1 SGs115
Phase 2 Pairs299
Refined Structures12
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
246 4 62 1431.5 0.0051 1108 28 2.563 5.862 10.396 23.489 247 4 65 1325.4 0.0505 354 15 2.592 16.295 8.473 9.600 248 1 58 1443.7 0.0464 266 20 2.598 16.736 10.407 8.289 249 1 58 1443.7 0.0464 266 20 2.598 10.407 16.736 8.289 250 4 62 1332.6 0.0066 1470 19 2.626 24.905 3.227 16.581 251 4 65 1247.5 0.0250 534 20 2.673 5.947 33.100 6.338 252 1 44 1443.7 0.0464 282 20 2.675 8.289 10.407 16.736 253 1 44 1443.7 0.0464 282 20 2.675 10.407 8.289 16.736 254 4 55 1431.5 0.0075 1360 18 2.685 23.489 10.396 5.862 255 4 55 1431.5 0.0075 1360 18 2.685 10.396 23.489 5.862 256 4 62 1302.7 0.0058 1470 23 2.696 16.550 3.169 24.839 257 4 55 1302.7 0.0049 1624 24 2.708 24.839 16.550 3.169 258 4 55 1302.7 0.0049 1624 24 2.708 16.550 24.839 3.169 259 4 62 1437.2 0.0161 1106 12 2.721 23.365 17.731 3.469 260 4 62 1136.6 0.0303 736 14 2.730 5.916 16.626 11.557 261 4 65 1325.4 0.0505 402 15 2.762 8.473 16.295 9.600 262 4 62 1437.9 0.0066 1046 28 2.772 21.884 11.693 5.619 263 4 55 1437.2 0.0161 1176 12 2.806 3.469 23.365 17.731 264 4 55 1437.2 0.0161 1176 12 2.806 23.365 3.469 17.731 265 4 62 1247.5 0.0132 726 28 2.834 6.338 33.100 5.947 266 3 12 1427.6 0.0280 870 11 2.883 22.374 18.980 4.349 50.630 267 4 55 1437.9 0.0198 808 16 2.889 5.619 11.693 21.884 268 4 55 1437.9 0.0198 808 16 2.889 11.693 5.619 21.884 269 4 62 1349.9 0.0142 772 26 3.022 8.289 16.647 9.783 270 4 62 1247.5 0.0069 1454 28 3.102 33.100 5.947 6.338 271 4 62 1437.2 0.0161 1470 12 3.137 17.731 3.469 23.365 272 4 62 1247.5 0.0076 1428 28 3.193 5.947 6.338 33.100 273 4 62 1247.5 0.0075 1454 28 3.203 6.338 5.947 33.100 274 4 62 1136.6 0.0303 1022 14 3.217 11.557 5.916 16.626 275 4 55 1247.5 0.0069 1600 28 3.254 33.100 6.338 5.947 276 4 55 1247.5 0.0069 1600 28 3.254 6.338 33.100 5.947 277 4 55 1136.6 0.0303 1120 14 3.368 16.626 11.557 5.916 278 4 55 1136.6 0.0303 1120 14 3.368 11.557 16.626 5.916 279 4 62 1321.1 0.0144 1052 24 3.375 19.064 8.289 8.360 280 4 62 1349.9 0.0142 954 28 3.480 8.289 9.783 16.647 281 4 62 1393.5 0.0216 928 20 3.507 8.289 10.669 15.757 282 4 62 1393.5 0.0216 980 20 3.604 15.757 8.289 10.669 283 4 62 1321.1 0.0150 1052 27 3.633 8.360 8.289 19.064 284 4 55 1321.1 0.0143 1144 26 3.652 19.064 8.360 8.289 285 4 55 1321.1 0.0143 1144 26 3.652 8.360 19.064 8.289 286 4 55 1393.5 0.0216 1064 20 3.755 10.669 15.757 8.289 287 4 55 1393.5 0.0216 1064 20 3.755 15.757 10.669 8.289 288 4 62 1369.1 0.0247 1108 18 3.818 5.490 10.511 23.726 289 4 62 1369.1 0.0247 1238 18 4.036 23.726 5.490 10.511 290 4 55 1355.4 0.0274 1472 14 4.050 16.236 20.143 4.145 291 4 55 1355.4 0.0274 1472 14 4.050 20.143 16.236 4.145 292 4 55 1369.1 0.0247 1360 18 4.230 10.511 23.726 5.490 293 4 55 1369.1 0.0247 1360 18 4.230 23.726 10.511 5.490 294 4 55 1325.4 0.0505 1032 15 4.426 8.473 16.295 9.600 295 4 55 1325.4 0.0505 1032 15 4.426 16.295 8.473 9.600 296 4 62 1443.7 0.0464 808 20 4.528 8.289 16.736 10.407 297 4 55 1247.5 0.0250 1568 20 4.580 5.947 33.100 6.338 298 4 55 1247.5 0.0250 1568 20 4.580 33.100 5.947 6.338 299 4 62 1443.7 0.0464 1016 20 5.077 16.736 8.289 10.407 [Pair 1/299] vol=435.4 ų, spg=131, dims= 8.289 6.336: 2 WP choices. WP #1: spg=131, count=1, dof=1, n_wps=7, wyckoff=[['2f', '2c'], ['2d', '2b'], ['4i', '2e', '2a']] WP #2: spg=131, count=1, dof=1, n_wps=7, wyckoff=[['2d', '2b'], ['2f', '2c'], ['4i', '2e', '2a']] [Pair 2/299] vol=435.4 ų, spg=130, dims= 8.289 6.336: 2 WP choices. WP #1: spg=130, count=1, dof=2, n_wps=3, wyckoff=[['4c'], ['4b'], ['8f']] ID 1-1: * 16 4 130 P4/ncc 5.22 4c 4b 8f , vol=435.4 ų 0.734, -3.466, 0.002, 0.060 74.172, 0.424, 12.515, -31.5, 8.5s [best-energy-ok] ID 2-3: * 16 4 130 P4/ncc 5.22 4c 4b 8f , vol=435.4 ų 0.872, -3.538, 0.003, 0.196 56.780, 0.663, 7.334, -23.2, 3.3s [best-energy-ok] ID 3-5: * 16 4 130 P4/ncc 5.22 4c 4b 8f , vol=435.4 ų 0.872, -3.538, 0.003, 0.196 56.780, 0.663, 7.334, -23.2, 3.4s ID 4-6: * 16 4 130 P4/ncc 5.22 4c 4b 8f , vol=435.4 ų 0.634, -3.237, 0.022, 0.241 ID 5-7: * 16 4 130 P4/ncc 5.22 4c 4b 8f , vol=435.4 ų 0.634, -3.237, 0.022, 0.241 ID 6-8: * 16 4 130 P4/ncc 5.22 4c 4b 8f , vol=435.4 ų 0.872, -3.538, 0.003, 0.196 56.780, 0.663, 7.334, -23.2, 3.2s ID 7-10: * 16 4 130 P4/ncc 5.22 4c 4b 8f , vol=435.4 ų 0.734, -3.466, 0.002, 0.060 74.172, 0.424, 12.515, -31.5, 2.1s ID 8-12: * 16 4 130 P4/ncc 5.22 4c 4b 8f , vol=435.4 ų 0.634, -3.237, 0.022, 0.241 ID 9-14: * 16 4 130 P4/ncc 5.22 4c 4b 8f , vol=435.4 ų 0.872, -3.538, 0.003, 0.196 56.780, 0.663, 7.334, -23.2, 3.3s Metrics: Wr=56.7797, R2=0.6626, Chi2=7.3339, score=-23.1847, accepted=False, E=-3.5376, dE=0.0000 Final refinement results: Wr=56.7797, R2=0.6626, Chi2=7.3339 Best structure saved to 0510/cifs/Match_GaInSe2_130.cif WP #2: spg=130, count=1, dof=2, n_wps=3, wyckoff=[['4b'], ['4c'], ['8f']] ID 10-1: * 16 4 130 P4/ncc 5.22 4b 4c 8f , vol=435.4 ų 0.770, -3.681, 0.002, 0.050 67.218, 0.527, 10.278, -28.2, 2.0s [best-energy-ok] ID 11-3: * 16 4 130 P4/ncc 5.22 4b 4c 8f , vol=435.4 ų 0.977, -3.696, 0.003, 0.048 3.388, 0.999, 0.026, 0.1, 3.1s [best-energy-ok] ID 12-5: * 16 4 130 P4/ncc 5.22 4b 4c 8f , vol=435.4 ų 0.977, -3.696, 0.003, 0.048 3.388, 0.999, 0.026, 0.1, 2.8s [best-energy-ok] ID 13-6: * 16 4 130 P4/ncc 5.22 4b 4c 8f , vol=435.4 ų 0.696, -3.188, 0.022, 0.121 ID 14-7: * 16 4 130 P4/ncc 5.22 4b 4c 8f , vol=435.4 ų 0.696, -3.188, 0.022, 0.121 ID 15-8: * 16 4 130 P4/ncc 5.22 4b 4c 8f , vol=435.4 ų 0.977, -3.696, 0.003, 0.048 3.388, 0.999, 0.026, 0.1, 3.4s ID 16-10: * 16 4 130 P4/ncc 5.22 4b 4c 8f , vol=435.4 ų 0.770, -3.681, 0.002, 0.050 67.218, 0.527, 10.278, -28.2, 2.0s ID 17-12: * 16 4 130 P4/ncc 5.22 4b 4c 8f , vol=435.4 ų 0.696, -3.188, 0.022, 0.121 ID 18-14: * 16 4 130 P4/ncc 5.22 4b 4c 8f , vol=435.4 ų 0.977, -3.696, 0.003, 0.048 3.388, 0.999, 0.026, 0.1, 3.2s Metrics: Wr=3.3879, R2=0.9988, Chi2=0.0261, score=0.1378, accepted=True, E=-3.6962, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.3879, R2=0.9988, Chi2=0.0261 Best structure saved to 0510/cifs/Match_GaInSe2_130.cif Accepted solution: spg=130, Wr=3.3879, R2=0.9988, Chi2=0.0261, score=0.1378, E=-3.6962, dE=0.0000, Good fit found early: spg=130, R2=0.9988, Chi2=0.0261, dE_global=0.0000. Stopping search after pair 2/299 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 02.9s 2) Structure inference: 2m 27.1s Total: 16m 30.0s Best solution: spg=130, Wr=3.3879, R2=0.9988, Chi2=0.0261, score=0.1378, E=-3.6962, dE=0.0000, Return best result in spg=130. Best inferred-SG score observed: 0.1378