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CaO6PrSbSr_90
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCaO6PrSbSr
Crystal Systemtetragonal
Input SG90
Solved SG99
R20.9946
Chi20.0724
Rwp/Wr7.2609
Statusaccepted
Valid Structures52
Candidates498
Total Time28m 05.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs83
Refined Structures38
Refine Failures2
Reached maximum structure limit and Stop further generation.
Log Preview
64 6 53 544.4 0.0167 948 29 1.048 8.382 17.243 3.767 65 6 53 544.4 0.0547 672 16 1.068 17.243 3.767 8.382 66 6 53 662.5 0.0224 900 21 1.085 17.243 12.603 3.049 67 6 53 662.5 0.0150 1068 25 1.096 3.049 12.603 17.243 68 6 35 544.4 0.0547 720 16 1.105 17.243 8.382 3.767 69 6 35 638.9 0.0318 924 17 1.124 3.860 17.243 9.599 70 6 53 638.9 0.0318 942 17 1.135 3.860 9.599 17.243 71 6 53 544.4 0.0547 780 16 1.150 8.382 3.767 17.243 72 6 111 623.1 0.0298 720 26 1.168 12.193 4.191 73 6 51 662.5 0.0155 1134 28 1.207 3.049 17.243 12.603 74 6 35 638.9 0.0318 1092 17 1.222 17.243 3.860 9.599 75 6 99 623.1 0.0298 864 26 1.280 12.193 4.191 76 6 51 662.5 0.0156 1386 26 1.291 17.243 3.049 12.603 77 6 51 544.4 0.0547 1026 16 1.319 17.243 3.767 8.382 78 6 51 662.5 0.0138 1584 29 1.386 3.049 12.603 17.243 79 6 51 638.9 0.0318 1584 17 1.471 3.860 9.599 17.243 80 6 51 544.4 0.0547 1674 16 1.685 8.382 3.767 17.243 81 12 16 662.5 0.0135 3072 30 1.944 12.603 17.243 3.049 82 12 16 638.9 0.0318 2784 17 1.951 17.243 3.860 9.599 83 12 16 544.4 0.0547 2688 16 2.136 8.382 17.243 3.767 [Pair 1/83] vol=151.1 ų, spg=99, dims= 4.189 8.609: 6 WP choices. WP #1: spg=99, count=2, dof=8, n_wps=8, wyckoff=[['1b'], ['2c', '2c', '1a', '1a'], ['1b'], ['1a'], ['1a']] ID 1-6: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1b 1a 1a , vol=151.1 ų 0.861, -5.685, 0.023, 0.080 55.720, 0.681, 4.265, -22.1, 54.8s [best-energy-ok] ID 2-19: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1b 1a 1a , vol=151.1 ų 0.701, -5.799, 0.077, 0.094 67.856, 0.527, 6.325, -27.6, 5.5s ID 3-20: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1b 1a 1a , vol=151.1 ų 0.617, -5.883, 0.083, 0.093 ID 4-26: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1b 1a 1a , vol=151.1 ų 0.954, -6.201, 0.056, 0.068 13.600, 0.981, 0.254, -4.0, 5.1s [best-energy-ok] ID 5-27: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1b 1a 1a , vol=151.1 ų 0.659, -5.544, 0.116, 0.086 ID 6-29: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1b 1a 1a , vol=151.1 ų 0.861, -5.685, 0.022, 0.089 60.490, 0.624, 5.027, -24.3, 5.1s ID 7-33: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1b 1a 1a , vol=151.1 ų 0.957, -6.201, 0.054, 0.084 17.400, 0.969, 0.416, -5.6, 4.7s ID 8-53: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1b 1a 1a , vol=151.1 ų 0.798, -5.583, 0.109, 0.089 74.638, 0.428, 7.653, -30.7, 3.2s ID 9-58: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1b 1a 1a , vol=151.1 ų 0.634, -5.660, 0.102, 0.098 Metrics: Wr=13.6002, R2=0.9810, Chi2=0.2541, score=-4.0194, accepted=False, E=-6.2012, dE=0.0000 Final refinement results: Wr=13.6002, R2=0.9810, Chi2=0.2541 Best structure saved to 0510/cifs/Match_CaO6PrSbSr_99.cif WP #2: spg=99, count=2, dof=8, n_wps=8, wyckoff=[['1b'], ['2c', '2c', '1a', '1a'], ['1a'], ['1b'], ['1a']] ID 10-2: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1b 1a , vol=151.1 ų 0.748, -5.961, 0.084, 0.099 75.255, 0.419, 7.780, -31.0, 8.9s ID 11-7: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1b 1a , vol=151.1 ų 0.976, -5.772, 0.131, 0.100 17.321, 0.969, 0.412, -5.6, 2.3s ID 12-12: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1b 1a , vol=151.1 ų 0.694, -5.988, 0.097, 0.090 ID 13-18: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1b 1a , vol=151.1 ų 0.781, -5.871, 0.104, 0.098 71.610, 0.474, 7.044, -29.3, 6.9s ID 14-19: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1b 1a , vol=151.1 ų 0.655, -5.623, 0.097, 0.082 ID 15-21: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1b 1a , vol=151.1 ų 0.565, -5.777, 0.099, 0.092 ID 16-23: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1b 1a , vol=151.1 ų 0.779, -5.859, 0.088, 0.057 60.839, 0.620, 5.085, -24.4, 17.7s ID 17-25: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1b 1a , vol=151.1 ų 0.778, -5.859, 0.089, 0.078 59.659, 0.635, 4.889, -23.9, 7.7s ID 18-26: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1b 1a , vol=151.1 ų 0.970, -5.689, 0.134, 0.078 15.092, 0.977, 0.313, -4.6, 4.6s Refinement failed; continuing search without refined metrics. ID 19-27: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1b 1a , vol=151.1 ų 0.783, -5.859, 0.089, 0.141 [refine-failed] ID 20-28: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1b 1a , vol=151.1 ų 0.976, -5.772, 0.132, 0.098 13.713, 0.981, 0.258, -4.1, 12.2s ID 21-38: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1b 1a , vol=151.1 ų 0.777, -5.859, 0.089, 0.133 60.951, 0.619, 5.103, -24.5, 13.5s ID 22-39: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1b 1a , vol=151.1 ų 0.566, -5.777, 0.099, 0.077 ID 23-42: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1b 1a , vol=151.1 ų 0.976, -5.772, 0.131, 0.068 17.237, 0.970, 0.408, -5.5, 3.8s ID 24-43: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1b 1a , vol=151.1 ų 0.777, -5.859, 0.089, 0.082 61.075, 0.617, 5.124, -24.5, 12.5s ID 25-49: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1b 1a , vol=151.1 ų 0.767, -5.872, 0.096, 0.084 74.121, 0.436, 7.547, -30.5, 4.9s ID 26-50: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1b 1a , vol=151.1 ų 0.844, -5.928, 0.109, 0.083 53.931, 0.702, 3.996, -21.3, 6.7s ID 27-58: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1b 1a , vol=151.1 ų 0.780, -5.859, 0.089, 0.043 59.547, 0.636, 4.871, -23.8, 7.9s ID 28-60: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1b 1a , vol=151.1 ų 0.776, -5.871, 0.105, 0.089 72.077, 0.467, 7.137, -29.6, 5.3s Excellent r2 fit (not strictly accepted: R2=0.9810, Chi2=0.2541, dE_global=0.0000) for spg=99. Will finish remaining WPs for pair 1, then stop. WP #3: spg=99, count=2, dof=8, n_wps=8, wyckoff=[['1b'], ['2c', '2c', '1a', '1a'], ['1a'], ['1a'], ['1b']] ID 29-7: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1a 1b , vol=151.1 ų 0.984, -6.514, 0.052, 0.086 7.261, 0.995, 0.072, -1.4, 3.0s [best-energy-ok] ID 30-8: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1a 1b , vol=151.1 ų 0.778, -5.968, 0.096, 0.062 ID 31-12: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1a 1b , vol=151.1 ų 0.904, -6.215, 0.060, 0.098 53.089, 0.711, 3.872, -20.9, 19.3s ID 32-14: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1a 1b , vol=151.1 ų 0.984, -6.502, 0.057, 0.099 7.410, 0.994, 0.075, -1.5, 3.4s ID 33-15: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1a 1b , vol=151.1 ų 0.984, -6.502, 0.055, 0.051 7.323, 0.994, 0.074, -1.5, 3.8s ID 34-18: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1a 1b , vol=151.1 ų 0.855, -5.890, 0.113, 0.083 62.430, 0.600, 5.354, -25.1, 44.3s ID 35-20: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1a 1b , vol=151.1 ų 0.858, -5.658, 0.092, 0.089 52.298, 0.719, 3.757, -20.6, 23.9s ID 36-21: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1a 1b , vol=151.1 ų 0.861, -5.890, 0.119, 0.099 61.908, 0.607, 5.265, -24.9, 21.1s ID 37-24: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1a 1b , vol=151.1 ų 0.984, -6.514, 0.051, 0.074 7.338, 0.994, 0.074, -1.5, 2.8s ID 38-25: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1a 1b , vol=151.1 ų 0.876, -6.099, 0.081, 0.066 36.186, 0.866, 1.799, -13.5, 29.9s ID 39-28: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1a 1b , vol=151.1 ų 0.904, -6.215, 0.060, 0.100 53.207, 0.709, 3.889, -21.0, 9.0s ID 40-30: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1a 1b , vol=151.1 ų 0.879, -6.099, 0.081, 0.076 55.260, 0.687, 4.195, -21.9, 9.0s ID 41-35: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1a 1b , vol=151.1 ų 0.853, -6.064, 0.078, 0.095 59.493, 0.637, 4.862, -23.8, 21.9s ID 42-38: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1a 1b , vol=151.1 ų 0.876, -6.099, 0.081, 0.096 55.598, 0.683, 4.246, -22.1, 9.7s ID 43-39: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1a 1b , vol=151.1 ų 0.581, -5.939, 0.107, 0.072 ID 44-41: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1a 1b , vol=151.1 ų 0.985, -5.720, 0.164, 0.095 8.096, 0.993, 0.090, -1.8, 3.9s ID 45-42: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1a 1b , vol=151.1 ų 0.985, -5.691, 0.095, 0.098 7.376, 0.994, 0.075, -1.5, 3.4s ID 46-43: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1a 1b , vol=151.1 ų 0.652, -5.830, 0.111, 0.095 Refinement failed; continuing search without refined metrics. ID 47-47: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1a 1b , vol=151.1 ų 0.849, -6.065, 0.079, 0.094 [refine-failed] ID 48-49: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1a 1b , vol=151.1 ų 0.780, -5.968, 0.096, 0.066 ID 49-50: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1a 1b , vol=151.1 ų 0.581, -5.939, 0.107, 0.094 ID 50-53: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1a 1b , vol=151.1 ų 0.876, -6.099, 0.081, 0.081 55.605, 0.683, 4.247, -22.1, 16.6s ID 51-55: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1a 1b , vol=151.1 ų 0.983, -6.502, 0.058, 0.099 7.415, 0.994, 0.076, -1.5, 2.8s ID 52-63: * 10 10 99 P4mm 5.35 1b 2c 2c 1a 1a 1a 1a 1b , vol=151.1 ų 0.900, -6.215, 0.061, 0.094 10.152, 0.989, 0.142, -2.6, 4.2s Metrics: Wr=7.2609, R2=0.9946, Chi2=0.0724, score=-1.4269, accepted=True, E=-6.5136, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=7.2609, R2=0.9946, Chi2=0.0724 Best structure saved to 0510/cifs/Match_CaO6PrSbSr_99.cif Accepted solution: spg=99, Wr=7.2609, R2=0.9946, Chi2=0.0724, score=-1.4269, E=-6.5136, dE=0.0000, Good fit found early: spg=99, R2=0.9946, Chi2=0.0724, dE_global=0.0000. Stopping search after pair 1/83 and 3 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 35.8s 2) Structure inference: 17m 30.0s Total: 28m 05.8s Best solution: spg=99, Wr=7.2609, R2=0.9946, Chi2=0.0724, score=-1.4269, E=-6.5136, dE=0.0000, Return best result in spg=99. Best inferred-SG score observed: -1.4269