Back to search page
LiMg2_139
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaLiMg2
Crystal Systemtetragonal
Input SG139
Solved SG58
R20.9929
Chi20.0743
Rwp/Wr5.7938
Statusaccepted
Valid Structures12
Candidates1773
Total Time19m 58.3s
Search Details
Phase 1 SGs160
Phase 2 Pairs1301
Refined Structures8
Refine Failures2
Reached maximum structure limit and Stop further generation.
Log Preview
1238 1 51 730.0 0.0252 148 30 5.489 19.896 3.522 10.419 1239 1 139 1095.8 0.0847 70 16 5.557 14.735 5.047 1240 1 57 730.0 0.0252 164 28 5.588 10.419 19.896 3.522 1241 1 98 1095.8 0.0847 71 16 5.596 14.735 5.047 1242 1 51 677.7 0.0482 140 21 5.613 4.434 10.419 14.670 1243 1 51 677.7 0.0482 140 21 5.613 10.419 4.434 14.670 1244 2 58 730.0 0.0284 245 17 5.642 10.419 3.522 19.896 1245 2 58 730.0 0.0284 245 17 5.642 3.522 10.419 19.896 1246 2 177 758.3 0.0251 154 30 5.694 12.961 5.212 1247 2 62 730.0 0.0284 252 17 5.722 10.419 19.896 3.522 1248 1 119 962.6 0.0887 90 15 5.837 10.419 8.867 1249 2 58 756.7 0.0699 247 8 5.845 5.208 10.419 13.944 1250 2 58 756.7 0.0699 247 8 5.845 10.419 5.208 13.944 1251 1 141 1305.6 0.1541 54 12 5.919 14.735 6.013 1252 2 142 1095.8 0.0847 80 16 5.940 14.735 5.047 1253 2 62 756.7 0.0699 264 8 6.043 5.208 13.944 10.419 1254 2 62 756.7 0.0699 264 8 6.043 10.419 13.944 5.208 1255 1 122 1095.8 0.0847 85 16 6.123 14.735 5.047 1256 2 141 1095.8 0.0847 85 16 6.123 14.735 5.047 1257 1 58 677.7 0.0482 168 21 6.149 10.419 14.670 4.434 1258 1 58 677.7 0.0482 168 21 6.149 14.670 10.419 4.434 1259 1 192 1428.1 0.0181 124 30 6.154 17.989 5.096 1260 2 58 756.7 0.0699 274 8 6.156 5.208 13.944 10.419 1261 2 58 756.7 0.0699 274 8 6.156 13.944 5.208 10.419 1262 1 180 1410.8 0.0076 255 30 6.184 20.838 3.752 1263 1 193 1428.1 0.0181 129 30 6.277 17.989 5.096 1264 1 120 1095.8 0.0847 94 16 6.439 14.735 5.047 1265 2 62 756.7 0.0699 300 8 6.441 5.208 10.419 13.944 1266 2 62 756.7 0.0699 300 8 6.441 13.944 10.419 5.208 1267 1 119 1095.8 0.0847 95 16 6.473 14.735 5.047 1268 1 88 1095.8 0.0847 99 16 6.608 14.735 5.047 1269 2 58 756.7 0.0699 319 8 6.642 13.944 10.419 5.208 1270 2 58 756.7 0.0699 319 8 6.642 10.419 13.944 5.208 1271 2 62 730.0 0.0252 252 26 6.684 3.522 19.896 10.419 1272 2 62 730.0 0.0284 360 17 6.839 3.522 10.419 19.896 1273 1 96 801.6 0.0696 118 24 6.919 10.442 7.351 1274 1 92 801.6 0.0696 118 24 6.919 10.442 7.351 1275 1 82 1208.8 0.0414 336 8 6.984 23.298 2.227 1276 2 62 756.7 0.0699 360 8 7.056 13.944 5.208 10.419 1277 2 62 756.7 0.0699 360 8 7.056 10.419 5.208 13.944 1278 2 62 730.0 0.0253 360 23 7.534 19.896 10.419 3.522 1279 2 58 730.0 0.0253 326 26 7.605 3.522 19.896 10.419 1280 2 58 730.0 0.0253 326 26 7.605 19.896 3.522 10.419 1281 1 35 1068.7 0.0415 195 21 7.837 30.723 5.286 6.581 1282 1 35 1068.7 0.0415 195 21 7.837 5.286 30.723 6.581 1283 1 187 1286.9 0.0209 212 29 7.954 16.889 5.210 1284 1 80 962.6 0.0887 168 15 7.975 10.419 8.867 1285 2 121 962.6 0.0887 176 15 8.163 10.419 8.867 1286 5 156 396.9 0.0576 360 26 8.193 10.419 4.222 1287 1 180 1428.1 0.0181 229 30 8.363 17.989 5.096 1288 2 58 730.0 0.0253 389 27 8.459 10.419 19.896 3.522 1289 2 58 730.0 0.0253 389 27 8.459 19.896 10.419 3.522 1290 1 20 1068.7 0.0415 240 21 8.694 30.723 5.286 6.581 1291 2 62 730.0 0.0253 444 25 8.709 19.896 3.522 10.419 1292 2 62 730.0 0.0253 444 28 9.198 10.419 3.522 19.896 1293 1 55 1068.7 0.0415 275 21 9.307 30.723 5.286 6.581 1294 1 55 1068.7 0.0415 275 21 9.307 5.286 30.723 6.581 1295 1 80 1095.8 0.0847 198 16 9.345 14.735 5.047 1296 1 51 1068.7 0.0415 279 21 9.374 30.723 6.581 5.286 1297 2 121 1095.8 0.0847 203 16 9.463 14.735 5.047 1298 1 114 969.7 0.0766 210 22 10.115 16.433 3.591 1299 1 51 1068.7 0.0415 329 21 10.180 5.286 6.581 30.723 1300 5 156 399.0 0.0475 1080 18 11.051 6.015 12.732 1301 1 82 1305.6 0.1541 238 16 14.209 14.735 6.013 [Pair 1/1301] vol=125.1 ų, spg=58, dims= 3.466 3.462 10.419: 1 WP choices. WP #1: spg=58, count=1, dof=2, n_wps=2, wyckoff=[['2d'], ['4g']] ID 1-3: * 6 5 58 Pnnm 1.48 2d 4g , vol=125.1 ų 0.393, 2.576, 0.285, 0.058 ID 2-5: * 6 5 58 Pnnm 1.48 2d 4g , vol=125.1 ų 0.393, 2.576, 0.285, 0.058 [Pair 2/1301] vol=125.1 ų, spg=58, dims= 3.466 10.419 3.462: 1 WP choices. WP #1: spg=58, count=1, dof=2, n_wps=2, wyckoff=[['2d'], ['4g']] Refinement failed; continuing search without refined metrics. ID 3-1: * 6 5 58 Pnnm 1.48 2d 4g , vol=125.1 ų 0.842, -1.357, 0.038, 0.120 [refine-failed] ID 4-2: * 6 5 58 Pnnm 1.48 2d 4g , vol=125.1 ų 0.834, -1.358, 0.040, 0.042 11.730, 0.971, 0.305, -3.3, 43.5s [best-energy-ok] ID 5-3: * 6 5 58 Pnnm 1.48 2d 4g , vol=125.1 ų 0.842, -1.731, 0.001, 0.197 5.796, 0.993, 0.074, -0.8, 2.2s [best-energy-ok] ID 6-4: * 6 5 58 Pnnm 1.48 2d 4g , vol=125.1 ų 0.834, -1.358, 0.040, 0.042 11.730, 0.971, 0.305, -3.3, 36.5s Refinement failed; continuing search without refined metrics. ID 7-5: * 6 5 58 Pnnm 1.48 2d 4g , vol=125.1 ų 0.842, -1.357, 0.038, 0.120 [refine-failed] ID 8-8: * 6 5 58 Pnnm 1.48 2d 4g , vol=125.1 ų 0.845, -1.723, 0.002, 0.248 5.794, 0.993, 0.074, -0.8, 10.4s [best-energy-ok] ID 9-9: * 6 5 58 Pnnm 1.48 2d 4g , vol=125.1 ų 0.845, -1.723, 0.002, 0.248 5.794, 0.993, 0.074, -0.8, 2.8s ID 10-10: * 6 5 58 Pnnm 1.48 2d 4g , vol=125.1 ų 0.840, -1.358, 0.039, 0.076 11.701, 0.971, 0.303, -3.3, 33.4s ID 11-11: * 6 5 58 Pnnm 1.48 2d 4g , vol=125.1 ų 0.838, -1.358, 0.039, 0.051 11.215, 0.973, 0.278, -3.1, 33.7s ID 12-13: * 6 5 58 Pnnm 1.48 2d 4g , vol=125.1 ų 0.838, -1.358, 0.039, 0.051 11.215, 0.973, 0.278, -3.1, 34.1s Metrics: Wr=5.7938, R2=0.9929, Chi2=0.0743, score=-0.8431, accepted=True, E=-1.7227, dE=0.0080 Early stop: excellent solution found. Final refinement results: Wr=5.7938, R2=0.9929, Chi2=0.0743 Best structure saved to 0510/cifs/Match_LiMg2_58.cif Accepted solution: spg=58, Wr=5.7938, R2=0.9929, Chi2=0.0743, score=-0.8431, E=-1.7227, dE=0.0080, Good fit found early: spg=58, R2=0.9929, Chi2=0.0743, dE_global=0.0080. Stopping search after pair 2/1301 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 22.0s 2) Structure inference: 6m 36.3s Total: 19m 58.3s Best solution: spg=58, Wr=5.7938, R2=0.9929, Chi2=0.0743, score=-0.8431, E=-1.7227, dE=0.0080, Return best result in spg=58. Best inferred-SG score observed: -0.8431