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Ca6Cu2Sn7_12
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCa6Cu2Sn7
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.5903
Chi211.3942
Rwp/Wr60.9244
Statusbest_result
Valid Structures655
Candidates5
Total Time9h 52m 21.8s
Search Details
Phase 1 SGs3
Phase 2 Pairs2
Refined Structures363
Refine Failures129
More than one attempt reached and Stop further generation.
Log Preview
ID 569-307: * 30 16 12 C2/m 4.88 8j 4i 4i 8j 4i 2b , vol=815.4 ų 0.719, -2.360, 0.078, 0.079 Refinement failed; continuing search without refined metrics. ID 570-308: * 30 16 12 C2/m 4.88 8j 4i 4i 8j 4i 2b , vol=815.4 ų 0.784, -2.296, 0.098, 0.076 [refine-failed] ID 571-313: * 30 16 12 C2/m 4.88 8j 4i 4i 8j 4i 2b , vol=815.4 ų 0.783, -2.194, 0.086, 0.104 89.974, 0.106, 24.851, -40.8, 18.3s ID 572-314: * 30 16 12 C2/m 4.88 8j 4i 4i 8j 4i 2b , vol=815.4 ų 0.802, -2.246, 0.100, 0.092 89.433, 0.117, 24.552, -40.5, 13.5s ID 573-320: * 30 16 12 C2/m 4.88 8j 4i 4i 8j 4i 2b , vol=815.4 ų 0.730, -2.171, 0.132, 0.097 WP #3: spg=12, count=3, dof=11, n_wps=6, wyckoff=[['8j', '4i'], ['4i'], ['8j', '4h', '2b']] ID 574-20: * 30 15 12 C2/m 4.88 8j 4i 4i 8j 4h 2b , vol=815.4 ų 0.605, -2.004, 0.125, 0.167 ID 575-22: * 30 15 12 C2/m 4.88 8j 4i 4i 8j 4h 2b , vol=815.4 ų 0.752, -1.971, 0.130, 0.066 ID 576-35: * 30 15 12 C2/m 4.88 8j 4i 4i 8j 4h 2b , vol=815.4 ų 0.636, -2.037, 0.121, 0.099 ID 577-62: * 30 15 12 C2/m 4.88 8j 4i 4i 8j 4h 2b , vol=815.4 ų 0.592, -1.936, 0.120, 0.090 ID 578-68: * 30 15 12 C2/m 4.88 8j 4i 4i 8j 4h 2b , vol=815.4 ų 0.602, -2.161, 0.132, 0.085 ID 579-70: * 30 15 12 C2/m 4.88 8j 4i 4i 8j 4h 2b , vol=815.4 ų 0.683, -2.061, 0.114, 0.125 ID 580-91: * 30 15 12 C2/m 4.88 8j 4i 4i 8j 4h 2b , vol=815.4 ų 0.684, -2.051, 0.115, 0.087 ID 581-108: * 30 15 12 C2/m 4.88 8j 4i 4i 8j 4h 2b , vol=815.4 ų 0.710, -2.025, 0.114, 0.070 ID 582-115: * 30 15 12 C2/m 4.88 8j 4i 4i 8j 4h 2b , vol=815.4 ų 0.587, -1.926, 0.119, 0.094 ID 583-117: * 30 15 12 C2/m 4.88 8j 4i 4i 8j 4h 2b , vol=815.4 ų 0.783, -2.109, 0.110, 0.076 87.460, 0.156, 23.481, -39.4, 5.4s ID 584-133: * 30 15 12 C2/m 4.88 8j 4i 4i 8j 4h 2b , vol=815.4 ų 0.781, -1.985, 0.113, 0.138 89.712, 0.112, 24.706, -40.7, 6.4s ID 585-156: * 30 15 12 C2/m 4.88 8j 4i 4i 8j 4h 2b , vol=815.4 ų 0.673, -2.135, 0.103, 0.127 ID 586-158: * 30 15 12 C2/m 4.88 8j 4i 4i 8j 4h 2b , vol=815.4 ų 0.721, -1.983, 0.140, 0.211 ID 587-173: * 30 15 12 C2/m 4.88 8j 4i 4i 8j 4h 2b , vol=815.4 ų 0.607, -2.019, 0.118, 0.157 ID 588-180: * 30 15 12 C2/m 4.88 8j 4i 4i 8j 4h 2b , vol=815.4 ų 0.552, -1.749, 0.137, 0.204 ID 589-204: * 30 15 12 C2/m 4.88 8j 4i 4i 8j 4h 2b , vol=815.4 ų 0.569, -2.019, 0.117, 0.142 ID 590-206: * 30 15 12 C2/m 4.88 8j 4i 4i 8j 4h 2b , vol=815.4 ų 0.774, -2.030, 0.116, 0.048 ID 591-211: * 30 15 12 C2/m 4.88 8j 4i 4i 8j 4h 2b , vol=815.4 ų 0.487, -1.929, 0.118, 0.095 ID 592-213: * 30 15 12 C2/m 4.88 8j 4i 4i 8j 4h 2b , vol=815.4 ų 0.593, -2.095, 0.116, 0.112 ID 593-228: * 30 15 12 C2/m 4.88 8j 4i 4i 8j 4h 2b , vol=815.4 ų 0.668, -2.009, 0.104, 0.121 ID 594-230: * 30 15 12 C2/m 4.88 8j 4i 4i 8j 4h 2b , vol=815.4 ų 0.712, -1.960, 0.135, 0.137 ID 595-253: * 30 15 12 C2/m 4.88 8j 4i 4i 8j 4h 2b , vol=815.4 ų 0.743, -1.961, 0.140, 0.281 ID 596-266: * 30 15 12 C2/m 4.88 8j 4i 4i 8j 4h 2b , vol=815.4 ų 0.683, -2.100, 0.116, 0.063 ID 597-273: * 30 15 12 C2/m 4.88 8j 4i 4i 8j 4h 2b , vol=815.4 ų 0.734, -2.083, 0.112, 0.091 ID 598-279: * 30 15 12 C2/m 4.88 8j 4i 4i 8j 4h 2b , vol=815.4 ų 0.743, -1.987, 0.128, 0.069 ID 599-290: * 30 15 12 C2/m 4.88 8j 4i 4i 8j 4h 2b , vol=815.4 ų 0.615, -2.021, 0.124, 0.089 ID 600-296: * 30 15 12 C2/m 4.88 8j 4i 4i 8j 4h 2b , vol=815.4 ų 0.510, -1.905, 0.134, 0.084 ID 601-346: * 30 15 12 C2/m 4.88 8j 4i 4i 8j 4h 2b , vol=815.4 ų 0.730, -2.083, 0.109, 0.098 WP #4: spg=12, count=2, dof=10, n_wps=7, wyckoff=[['8j', '4i'], ['4i'], ['4i', '4h', '4f', '2a']] ID 602-4: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.623, -2.290, 0.092, 0.077 ID 603-7: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.779, -2.291, 0.095, 0.091 ID 604-10: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.763, -2.340, 0.082, 0.233 Refinement failed; continuing search without refined metrics. ID 605-13: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.826, -2.213, 0.090, 0.078 [refine-failed] Refinement failed; continuing search without refined metrics. ID 606-19: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.789, -2.170, 0.110, 0.285 [refine-failed] ID 607-24: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.683, -2.259, 0.103, 0.097 ID 608-25: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.710, -2.128, 0.109, 0.099 ID 609-30: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.736, -2.219, 0.109, 0.080 ID 610-35: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.773, -2.268, 0.080, 0.077 ID 611-52: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.683, -2.262, 0.102, 0.090 ID 612-55: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.792, -1.960, 0.136, 0.058 90.244, 0.101, 25.000, -40.9, 57.0s ID 613-58: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.677, -2.098, 0.121, 0.320 ID 614-67: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.725, -2.146, 0.108, 0.084 ID 615-72: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.771, -2.157, 0.110, 0.150 Refinement failed; continuing search without refined metrics. ID 616-73: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.813, -2.102, 0.131, 0.068 [refine-failed] ID 617-78: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.708, -2.236, 0.093, 0.168 ID 618-84: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.763, -2.298, 0.106, 0.095 ID 619-87: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.805, -1.993, 0.117, 0.088 90.362, 0.099, 25.065, -41.0, 12.6s ID 620-90: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.757, -1.928, 0.126, 0.083 ID 621-106: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.759, -2.277, 0.083, 0.090 ID 622-121: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.707, -2.112, 0.106, 0.075 ID 623-133: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.755, -2.121, 0.100, 0.093 ID 624-145: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.690, -2.159, 0.108, 0.096 ID 625-160: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.754, -2.339, 0.074, 0.191 ID 626-166: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.765, -2.339, 0.083, 0.426 ID 627-176: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.747, -2.215, 0.092, 0.053 ID 628-178: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.749, -2.150, 0.101, 0.091 ID 629-181: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.755, -2.193, 0.101, 0.095 ID 630-188: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.696, -2.158, 0.109, 0.183 ID 631-193: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.687, -2.265, 0.089, 0.424 ID 632-198: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.687, -1.917, 0.136, 0.068 ID 633-203: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.699, -2.157, 0.105, 0.077 ID 634-208: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.784, -2.284, 0.093, 0.116 88.108, 0.143, 23.830, -39.8, 5.1s ID 635-220: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.714, -2.246, 0.101, 0.165 ID 636-223: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.747, -2.262, 0.108, 0.459 ID 637-226: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.739, -2.108, 0.115, 0.076 ID 638-229: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.817, -1.893, 0.139, 0.307 89.139, 0.123, 24.391, -40.3, 6.7s ID 639-251: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.735, -2.123, 0.101, 0.234 ID 640-261: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.751, -2.078, 0.120, 0.083 ID 641-268: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.738, -2.004, 0.123, 0.092 ID 642-271: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.762, -2.159, 0.097, 0.078 ID 643-273: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.795, -2.117, 0.112, 0.056 90.432, 0.097, 25.104, -41.0, 5.8s ID 644-283: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.793, -2.226, 0.101, 0.237 92.244, 0.061, 26.120, -42.0, 4.2s ID 645-289: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.691, -2.264, 0.090, 0.097 ID 646-294: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.770, -2.200, 0.102, 0.078 ID 647-299: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.757, -2.127, 0.107, 0.167 ID 648-304: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.761, -2.356, 0.084, 0.093 ID 649-306: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.744, -1.758, 0.157, 0.059 ID 650-309: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.611, -2.298, 0.080, 0.072 ID 651-316: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.668, -2.326, 0.081, 0.124 ID 652-319: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.717, -2.411, 0.069, 0.096 ID 653-321: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.738, -2.140, 0.092, 0.166 ID 654-331: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.788, -2.135, 0.115, 0.090 91.665, 0.073, 25.793, -41.7, 15.5s ID 655-336: * 30 14 12 C2/m 4.88 8j 4i 4i 4i 4h 4f 2a , vol=815.4 ų 0.703, -2.286, 0.087, 0.097 More than one attempt reached and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 18.1s 2) Structure inference: 9h 45m 03.6s Total: 9h 52m 21.8s No acceptance; return best result in spg=12 Best inferred-SG score observed: -25.7631