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AuNa3S2_167
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAuNa3S2
Crystal Systemtrigonal
Input SG167
Solved SG9
R20.9988
Chi20.023
Rwp/Wr3.3353
Statusaccepted
Valid Structures687
Candidates450
Total Time3h 41m 08.1s
Search Details
Phase 1 SGs124
Phase 2 Pairs232
Refined Structures116
Refine Failures10
Reached maximum structure limit and Stop further generation.
Log Preview
ID 607-71: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.580, -3.363, 0.004, 0.087 ID 608-72: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.896, -3.430, 0.002, 0.064 3.919, 0.998, 0.032, -0.1, 9.1s ID 609-73: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.686, -3.129, 0.023, 0.094 ID 610-74: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.689, -2.972, 0.014, 0.082 ID 611-75: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.674, -3.333, 0.017, 0.085 ID 612-76: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.480, -3.315, 0.003, 0.032 ID 613-77: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.984, -3.441, 0.004, 0.077 4.405, 0.998, 0.040, -0.3, 45.6s Refinement failed; continuing search without refined metrics. ID 614-78: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.935, -3.425, 0.011, 0.081 [refine-failed] ID 615-80: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.572, -3.227, 0.013, 0.071 ID 616-81: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.880, -3.354, 0.012, 0.081 50.424, 0.736, 5.247, -20.1, 23.3s ID 617-82: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.610, -3.353, 0.008, 0.079 ID 618-83: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.761, -3.037, 0.001, 0.071 72.090, 0.461, 10.725, -30.3, 3.8s ID 619-84: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.566, -3.366, 0.002, 0.092 ID 620-85: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.532, -3.359, 0.001, 0.093 ID 621-86: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.898, -3.429, 0.002, 0.077 4.443, 0.998, 0.041, -0.3, 9.4s ID 622-87: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.619, -3.385, 0.000, 0.059 ID 623-88: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.640, -3.375, 0.008, 0.077 ID 624-90: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.897, -3.430, 0.002, 0.067 8.968, 0.992, 0.166, -2.1, 8.1s ID 625-91: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.699, -2.932, 0.009, 0.073 ID 626-94: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.555, -3.369, 0.002, 0.095 ID 627-96: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.987, -3.473, 0.002, 0.207 3.370, 0.999, 0.023, 0.1, 28.1s ID 628-98: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.978, -3.439, 0.005, 0.058 4.226, 0.998, 0.037, -0.2, 34.0s ID 629-99: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.578, -3.369, 0.004, 0.074 ID 630-100: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.598, -3.272, 0.011, 0.088 Refinement failed; continuing search without refined metrics. ID 631-101: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.873, -3.243, 0.009, 0.066 [refine-failed] ID 632-102: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.582, -3.359, 0.003, 0.068 ID 633-103: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.898, -3.033, 0.010, 0.087 10.838, 0.988, 0.242, -2.9, 13.4s ID 634-104: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.697, -3.396, 0.004, 0.084 ID 635-106: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.519, -3.208, 0.016, 0.089 ID 636-107: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.520, -3.357, 0.007, 0.096 ID 637-108: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.987, -3.481, 0.003, 0.063 3.390, 0.999, 0.024, 0.1, 13.1s ID 638-109: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.766, -3.031, 0.004, 0.087 69.670, 0.497, 10.017, -29.1, 6.9s ID 639-110: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.897, -3.429, 0.002, 0.067 6.491, 0.996, 0.087, -1.1, 10.5s ID 640-111: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.579, -3.341, 0.006, 0.081 ID 641-112: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.987, -3.481, 0.003, 0.088 3.344, 0.999, 0.023, 0.2, 23.4s ID 642-113: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.987, -3.482, 0.003, 0.083 3.338, 0.999, 0.023, 0.2, 23.8s ID 643-114: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.677, -3.398, 0.004, 0.063 ID 644-115: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.627, -3.219, 0.014, 0.057 ID 645-116: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.987, -3.482, 0.003, 0.063 3.384, 0.999, 0.024, 0.1, 24.0s ID 646-117: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.987, -3.481, 0.003, 0.090 3.350, 0.999, 0.023, 0.2, 17.2s ID 647-118: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.574, -3.365, 0.001, 0.075 ID 648-119: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.898, -3.430, 0.003, 0.044 5.867, 0.996, 0.071, -0.9, 9.0s ID 649-120: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.655, -3.378, 0.008, 0.081 ID 650-121: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.659, -3.389, 0.006, 0.071 ID 651-122: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.987, -3.481, 0.003, 0.047 3.346, 0.999, 0.023, 0.2, 21.5s ID 652-123: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.731, -3.251, 0.016, 0.045 75.618, 0.407, 11.801, -32.0, 11.6s ID 653-124: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.581, -3.374, 0.003, 0.065 Refinement failed; continuing search without refined metrics. ID 654-125: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.882, -3.260, 0.016, 0.085 [refine-failed] ID 655-126: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.897, -3.429, 0.002, 0.056 4.752, 0.998, 0.047, -0.4, 18.7s ID 656-127: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.674, -3.397, 0.006, 0.065 ID 657-128: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.982, -3.414, 0.005, 0.193 3.404, 0.999, 0.024, 0.1, 9.5s ID 658-130: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.987, -3.481, 0.003, 0.081 3.346, 0.999, 0.023, 0.2, 24.6s ID 659-131: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.896, -3.429, 0.001, 0.069 5.231, 0.997, 0.056, -0.6, 10.5s ID 660-132: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.561, -3.374, 0.002, 0.080 ID 661-133: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.499, -3.217, 0.016, 0.088 ID 662-134: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.897, -3.430, 0.002, 0.055 5.794, 0.997, 0.069, -0.8, 9.6s ID 663-136: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.897, -3.428, 0.002, 0.089 4.412, 0.998, 0.040, -0.3, 9.8s ID 664-137: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.981, -3.439, 0.005, 0.084 4.338, 0.998, 0.039, -0.2, 42.7s ID 665-138: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.898, -3.429, 0.002, 0.069 4.211, 0.998, 0.037, -0.2, 10.1s ID 666-139: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.548, -3.369, 0.002, 0.083 ID 667-141: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.516, -3.160, 0.019, 0.085 ID 668-142: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.594, -3.388, 0.000, 0.069 ID 669-144: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.662, -3.379, 0.008, 0.070 ID 670-145: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.980, -3.428, 0.008, 0.072 22.852, 0.946, 1.078, -7.9, 31.1s ID 671-146: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.586, -3.233, 0.016, 0.072 ID 672-147: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.695, -2.960, 0.015, 0.076 ID 673-148: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.594, -3.362, 0.003, 0.083 ID 674-149: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.600, -3.321, 0.006, 0.068 ID 675-150: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.576, -3.381, 0.002, 0.058 ID 676-151: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.582, -3.389, 0.000, 0.090 ID 677-152: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.987, -3.482, 0.003, 0.067 3.371, 0.999, 0.023, 0.1, 13.7s ID 678-153: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.683, -3.398, 0.004, 0.066 ID 679-154: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.574, -3.389, 0.001, 0.068 ID 680-155: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.987, -3.482, 0.003, 0.058 3.368, 0.999, 0.023, 0.1, 14.5s ID 681-156: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.600, -3.385, 0.001, 0.093 ID 682-157: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.575, -3.364, 0.003, 0.046 ID 683-158: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.896, -3.429, 0.001, 0.072 7.346, 0.994, 0.111, -1.5, 8.2s ID 684-159: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.478, -3.316, 0.003, 0.063 Refinement failed; continuing search without refined metrics. ID 685-160: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.723, -3.223, 0.022, 0.077 [refine-failed] ID 686-161: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.910, -3.038, 0.008, 0.071 9.728, 0.990, 0.195, -2.4, 12.7s ID 687-162: * 24 22 9 Cc 3.79 4a 4a 4a 4a 4a 4a , vol=578.3 ų 0.899, -3.429, 0.002, 0.079 4.755, 0.998, 0.047, -0.4, 9.6s Metrics: Wr=3.3353, R2=0.9988, Chi2=0.0230, score=0.1596, accepted=True, E=-3.4806, dE=0.0014 Early stop: excellent solution found. Final refinement results: Wr=3.3353, R2=0.9988, Chi2=0.0230 Best structure saved to 0510/cifs/Match_AuNa3S2_9.cif Accepted solution: spg=9, Wr=3.3353, R2=0.9988, Chi2=0.0230, score=0.1596, E=-3.4806, dE=0.0014, Good fit found early: spg=9, R2=0.9988, Chi2=0.0230, dE_global=0.0014. Stopping search after pair 9/232 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 49.2s 2) Structure inference: 3h 31m 18.9s Total: 3h 41m 08.1s Best solution: spg=9, Wr=3.3353, R2=0.9988, Chi2=0.0230, score=0.1596, E=-3.4806, dE=0.0014, Return best result in spg=9. Best inferred-SG score observed: 0.1596