Back to search page
GeSe2_122
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
FormulaGeSe2
Crystal Systemtetragonal
Input SG122
Solved SG122
R20.9983
Chi20.018
Rwp/Wr4.0523
Statusaccepted
Valid Structures10
Candidates3138
Total Time10m 10.6s
Search Details
Phase 1 SGs126
Phase 2 Pairs1657
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
1591 5 58 1029.2 0.0307 781 19 5.466 6.085 19.249 8.786 1592 5 58 1029.2 0.0307 781 19 5.466 19.249 6.085 8.786 1593 6 62 666.5 0.0176 1214 30 5.469 29.036 3.780 6.072 1594 6 62 777.6 0.0409 828 19 5.487 18.215 10.287 4.150 1595 4 51 1034.5 0.0290 684 23 5.493 25.798 6.247 6.418 1596 3 62 1475.9 0.0296 540 20 5.501 6.418 18.740 12.271 1597 6 62 756.1 0.0363 950 19 5.525 9.664 4.293 18.227 1598 2 26 882.7 0.0212 864 28 5.528 3.036 9.627 30.199 1599 2 26 1034.5 0.0290 694 23 5.533 6.247 6.418 25.798 1600 2 26 1034.5 0.0290 694 23 5.533 6.247 25.798 6.418 1601 7 62 1015.9 0.0141 1168 25 5.541 18.406 8.599 6.418 1602 5 58 1015.9 0.0193 796 29 5.585 8.599 18.406 6.418 1603 5 58 1015.9 0.0193 796 29 5.585 18.406 8.599 6.418 1604 3 62 1347.7 0.0314 1116 10 5.601 15.730 3.233 26.502 1605 3 26 476.3 0.0497 792 30 5.655 3.717 5.262 24.353 1606 3 51 1194.2 0.0293 884 16 5.670 5.768 6.072 34.096 1607 3 51 1194.2 0.0293 887 16 5.680 6.072 5.768 34.096 1608 7 62 997.4 0.0198 1152 21 5.750 14.608 6.418 10.638 1609 7 62 997.4 0.0198 1152 21 5.750 10.638 6.418 14.608 1610 3 62 1299.4 0.0145 828 30 5.835 8.599 6.695 22.571 1611 7 62 1070.1 0.0135 1658 19 5.845 6.069 6.072 29.036 1612 4 55 1034.5 0.0290 780 23 5.866 6.418 25.798 6.247 1613 4 55 1034.5 0.0290 780 23 5.866 25.798 6.418 6.247 1614 6 58 777.6 0.0409 952 19 5.884 18.215 10.287 4.150 1615 6 58 777.6 0.0409 952 19 5.884 10.287 18.215 4.150 1616 3 58 1279.4 0.0576 404 21 5.914 4.389 11.199 26.028 1617 3 58 1279.4 0.0576 404 21 5.914 11.199 4.389 26.028 1618 6 62 777.6 0.0409 984 19 5.982 18.215 4.150 10.287 1619 6 62 777.6 0.0409 984 19 5.982 10.287 4.150 18.215 1620 3 58 1277.3 0.0272 804 20 6.032 5.745 34.642 6.418 1621 3 58 1277.3 0.0272 804 20 6.032 34.642 5.745 6.418 1622 3 58 1277.3 0.0272 820 20 6.092 6.418 34.642 5.745 1623 3 58 1277.3 0.0272 820 20 6.092 34.642 6.418 5.745 1624 3 62 1299.4 0.0184 780 29 6.123 6.695 8.599 22.571 1625 3 51 1299.4 0.0449 550 20 6.150 22.571 6.695 8.599 1626 3 62 1475.9 0.0296 684 20 6.191 6.418 12.271 18.740 1627 4 51 1034.5 0.0290 874 23 6.209 6.247 6.418 25.798 1628 3 62 1194.2 0.0293 1071 16 6.241 5.768 6.072 34.096 1629 3 62 1194.2 0.0293 1095 16 6.311 6.072 5.768 34.096 1630 3 51 1277.3 0.0272 884 20 6.325 5.745 6.418 34.642 1631 3 51 1277.3 0.0272 887 20 6.336 6.418 5.745 34.642 1632 5 58 1034.5 0.0290 941 23 6.443 6.247 25.798 6.418 1633 5 58 1034.5 0.0290 941 23 6.443 25.798 6.247 6.418 1634 4 51 931.0 0.0608 710 19 6.516 28.603 6.225 5.229 1635 7 62 1015.9 0.0193 1244 26 6.623 18.406 6.418 8.599 1636 2 26 931.0 0.0608 738 19 6.643 6.225 5.229 28.603 1637 2 26 931.0 0.0608 738 19 6.643 6.225 28.603 5.229 1638 3 51 1299.4 0.0449 662 20 6.747 8.599 6.695 22.571 1639 3 62 1475.9 0.0296 828 20 6.811 18.740 6.418 12.271 1640 3 62 1475.9 0.0296 828 20 6.811 12.271 6.418 18.740 1641 7 62 1029.2 0.0307 1214 19 6.815 6.085 8.786 19.249 1642 3 62 1277.3 0.0272 1071 20 6.962 5.745 6.418 34.642 1643 3 62 1277.3 0.0272 1071 20 6.962 34.642 6.418 5.745 1644 7 62 1029.2 0.0307 1290 19 7.025 19.249 6.085 8.786 1645 4 55 931.0 0.0608 828 19 7.037 5.229 28.603 6.225 1646 4 55 931.0 0.0608 828 19 7.037 28.603 5.229 6.225 1647 3 62 1277.3 0.0272 1095 20 7.040 6.418 5.745 34.642 1648 7 62 1070.1 0.0130 1658 29 7.065 29.036 6.072 6.069 1649 3 58 1279.4 0.0576 644 21 7.467 4.389 26.028 11.199 1650 3 58 1279.4 0.0576 644 21 7.467 26.028 4.389 11.199 1651 4 51 931.0 0.0608 940 19 7.497 5.229 6.225 28.603 1652 7 62 1034.5 0.0290 1474 23 8.064 6.247 6.418 25.798 1653 7 62 1034.5 0.0290 1474 23 8.064 25.798 6.247 6.418 1654 3 58 1279.4 0.0576 756 21 8.091 26.028 11.199 4.389 1655 3 58 1279.4 0.0576 756 21 8.091 11.199 26.028 4.389 1656 7 62 929.3 0.0371 1566 29 9.723 5.229 6.214 28.603 1657 7 62 929.3 0.0509 1604 30 11.352 6.214 5.229 28.603 [Pair 1/1657] vol=355.9 ų, spg=122, dims= 6.072 9.653: 1 WP choices. WP #1: spg=122, count=1, dof=1, n_wps=2, wyckoff=[['4b'], ['8d']] ID 1-2: * 12 3 122 I-42d 4.30 4b 8d , vol=355.9 ų 0.344, -3.057, 0.047, 0.000 ID 2-3: * 12 3 122 I-42d 4.30 4b 8d , vol=355.9 ų 0.981, -4.116, 0.003, 0.017 4.062, 0.998, 0.018, -0.1, 10.1s [best-energy-ok] ID 3-4: * 12 3 122 I-42d 4.30 4b 8d , vol=355.9 ų 0.981, -4.116, 0.001, 0.053 4.052, 0.998, 0.018, -0.1, 2.3s [best-energy-ok] ID 4-5: * 12 3 122 I-42d 4.30 4b 8d , vol=355.9 ų 0.981, -4.116, 0.001, 0.053 4.063, 0.998, 0.018, -0.1, 2.4s ID 5-6: * 12 3 122 I-42d 4.30 4b 8d , vol=355.9 ų 0.981, -4.116, 0.003, 0.017 4.064, 0.998, 0.018, -0.1, 2.6s Metrics: Wr=4.0523, R2=0.9983, Chi2=0.0180, score=-0.1271, accepted=True, E=-4.1156, dE=0.0001 Final refinement results: Wr=4.0523, R2=0.9983, Chi2=0.0180 Best structure saved to 0510/cifs/Match_GeSe2_122.cif Accepted solution: spg=122, Wr=4.0523, R2=0.9983, Chi2=0.0180, score=-0.1271, E=-4.1156, dE=0.0001, Good fit found for spg=122, but skipping early stop because only 5 structures have been explored [Pair 2/1657] vol=355.9 ų, spg=98, dims= 6.072 9.653: 1 WP choices. WP #1: spg=98, count=1, dof=1, n_wps=2, wyckoff=[['4a'], ['8f']] ID 6-1: * 12 3 98 I4122 4.30 4a 8f , vol=355.9 ų 0.344, -3.057, 0.047, 0.000 ID 7-3: * 12 3 98 I4122 4.30 4a 8f , vol=355.9 ų 0.462, -3.492, 0.016, 0.137 ID 8-4: * 12 3 98 I4122 4.30 4a 8f , vol=355.9 ų 0.504, -3.498, 0.021, 0.050 ID 9-5: * 12 3 98 I4122 4.30 4a 8f , vol=355.9 ų 0.504, -3.498, 0.021, 0.050 ID 10-6: * 12 3 98 I4122 4.30 4a 8f , vol=355.9 ų 0.462, -3.492, 0.016, 0.137 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: 9m 00.2s 2) Structure inference: 1m 10.4s Total: 10m 10.6s Best solution: spg=122, Wr=4.0523, R2=0.9983, Chi2=0.0180, score=-0.1271, E=-4.1156, dE=0.0001, Return best result in spg=122. Best inferred-SG score observed: -0.1271