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P3Pt4Sm2_119
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaP3Pt4Sm2
Crystal Systemtetragonal
Input SG119
Solved SG119
R20.9991
Chi20.019
Rwp/Wr3.0148
Statusaccepted
Valid Structures42
Candidates177
Total Time24m 43.9s
Search Details
Phase 1 SGs160
Phase 2 Pairs113
Refined Structures18
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
103 1 58 1032.0 0.0266 240 22 1.526 19.041 8.536 6.350 104 1 58 1032.0 0.0266 240 22 1.526 8.536 19.041 6.350 105 1 38 733.3 0.0478 297 20 1.730 7.818 4.916 19.082 106 5 62 700.4 0.0219 588 26 1.973 5.108 18.995 7.220 107 5 62 700.4 0.0219 588 28 2.046 7.220 18.995 5.108 108 5 62 728.6 0.0338 824 15 2.182 3.543 11.097 18.534 109 4 63 733.3 0.0478 498 20 2.240 4.916 19.082 7.818 110 5 62 700.4 0.0158 900 30 2.295 7.220 5.108 18.995 111 5 62 733.3 0.0478 852 20 2.930 19.082 7.818 4.916 112 5 62 733.3 0.0478 924 20 3.051 7.818 4.916 19.082 113 5 62 672.2 0.0402 1312 22 3.397 7.136 2.948 31.952 [Pair 1/113] vol=660.7 ų, spg=69, dims= 19.021 5.896 5.892: 1 WP choices. WP #1: spg=69, count=2, dof=3, n_wps=4, wyckoff=[['8e', '4b'], ['16m'], ['8i']] [Pair 2/113] vol=330.3 ų, spg=123, dims= 4.166 19.035: 1 WP choices. WP #1: spg=123, count=1, dof=4, n_wps=6, wyckoff=[['4m', '1d', '1b'], ['4n', '4j'], ['4k']] [Pair 3/113] vol=660.7 ų, spg=69, dims= 5.896 19.021 5.892: 1 WP choices. WP #1: spg=69, count=2, dof=3, n_wps=4, wyckoff=[['8e', '4b'], ['16m'], ['8i']] ID 1-5: * 36 6 69 Fmmm 11.80 8e 4b 16m 8i , vol=660.7 ų 0.425, -4.050, 0.142, 0.059 ID 2-9: * 36 6 69 Fmmm 11.80 8e 4b 16m 8i , vol=660.7 ų 0.424, -4.050, 0.142, 0.079 ID 3-14: * 36 6 69 Fmmm 11.80 8e 4b 16m 8i , vol=660.7 ų 0.426, -4.050, 0.143, 0.074 ID 4-29: * 36 6 69 Fmmm 11.80 8e 4b 16m 8i , vol=660.7 ų 0.425, -4.050, 0.141, 0.067 [Pair 4/113] vol=660.7 ų, spg=64, dims= 19.021 5.896 5.892: 1 WP choices. WP #1: spg=64, count=18, dof=6, n_wps=5, wyckoff=[['8e', '4a'], ['8f', '8e'], ['8f']] [Pair 5/113] vol=330.6 ų, spg=58, dims= 4.171 4.167 19.021: 1 WP choices. WP #1: spg=58, count=1, dof=8, n_wps=5, wyckoff=[['4g', '2c'], ['4g', '4g'], ['4g']] [Pair 6/113] vol=330.3 ų, spg=139, dims= 4.166 19.035: 1 WP choices. WP #1: spg=139, count=2, dof=3, n_wps=4, wyckoff=[['4e', '2a'], ['8g'], ['4e']] ID 5-1: * 18 5 139 I4/mmm 11.80 4e 2a 8g 4e , vol=330.3 ų 0.735, -6.053, 0.029, 0.094 69.677, 0.500, 10.146, -29.2, 7.5s [best-energy-ok] ID 6-5: * 18 5 139 I4/mmm 11.80 4e 2a 8g 4e , vol=330.3 ų 0.725, -6.357, 0.011, 0.083 69.975, 0.496, 10.233, -29.3, 4.2s ID 7-8: * 18 5 139 I4/mmm 11.80 4e 2a 8g 4e , vol=330.3 ų 0.726, -6.054, 0.023, 0.094 70.487, 0.488, 10.383, -29.5, 1.4s ID 8-9: * 18 5 139 I4/mmm 11.80 4e 2a 8g 4e , vol=330.3 ų 0.660, -6.040, 0.010, 0.338 ID 9-15: * 18 5 139 I4/mmm 11.80 4e 2a 8g 4e , vol=330.3 ų 0.560, -5.706, 0.217, 0.051 ID 10-21: * 18 5 139 I4/mmm 11.80 4e 2a 8g 4e , vol=330.3 ų 0.735, -6.358, 0.011, 0.090 69.734, 0.499, 10.162, -29.2, 3.4s ID 11-22: * 18 5 139 I4/mmm 11.80 4e 2a 8g 4e , vol=330.3 ų 0.775, -6.124, 0.031, 0.094 64.151, 0.576, 8.600, -26.5, 3.8s ID 12-23: * 18 5 139 I4/mmm 11.80 4e 2a 8g 4e , vol=330.3 ų 0.775, -6.124, 0.031, 0.088 64.220, 0.575, 8.619, -26.5, 3.6s ID 13-38: * 18 5 139 I4/mmm 11.80 4e 2a 8g 4e , vol=330.3 ų 0.773, -6.124, 0.032, 0.052 64.410, 0.573, 8.670, -26.6, 3.8s ID 14-41: * 18 5 139 I4/mmm 11.80 4e 2a 8g 4e , vol=330.3 ų 0.723, -6.356, 0.008, 0.227 70.162, 0.493, 10.287, -29.4, 3.3s ID 15-43: * 18 5 139 I4/mmm 11.80 4e 2a 8g 4e , vol=330.3 ų 0.673, -6.349, 0.023, 0.089 ID 16-45: * 18 5 139 I4/mmm 11.80 4e 2a 8g 4e , vol=330.3 ų 0.731, -6.357, 0.010, 0.085 70.176, 0.493, 10.292, -29.4, 3.5s ID 17-46: * 18 5 139 I4/mmm 11.80 4e 2a 8g 4e , vol=330.3 ų 0.712, -6.353, 0.015, 0.394 71.281, 0.477, 10.618, -29.9, 3.3s ID 18-47: * 18 5 139 I4/mmm 11.80 4e 2a 8g 4e , vol=330.3 ų 0.773, -6.124, 0.033, 0.078 64.448, 0.572, 8.680, -26.7, 3.6s ID 19-49: * 18 5 139 I4/mmm 11.80 4e 2a 8g 4e , vol=330.3 ų 0.718, -6.054, 0.018, 0.031 71.211, 0.478, 10.597, -29.9, 1.7s ID 20-53: * 18 5 139 I4/mmm 11.80 4e 2a 8g 4e , vol=330.3 ų 0.712, -6.054, 0.014, 0.073 71.733, 0.470, 10.753, -30.1, 1.7s ID 21-54: * 18 5 139 I4/mmm 11.80 4e 2a 8g 4e , vol=330.3 ų 0.557, -5.706, 0.217, 0.079 Metrics: Wr=69.6775, R2=0.4998, Chi2=10.1457, score=-29.1504, accepted=False, E=-6.0532, dE=0.3043 Final refinement results: Wr=69.6775, R2=0.4998, Chi2=10.1457 Best structure saved to 0510/cifs/Match_P3Pt4Sm2_139.cif [Pair 7/113] vol=660.7 ų, spg=65, dims= 5.892 5.896 19.021: 1 WP choices. WP #1: spg=65, count=2, dof=8, n_wps=9, wyckoff=[['4j', '4i', '2c', '2a'], ['8p', '4j', '4j'], ['4j', '4g']] [Pair 8/113] vol=660.7 ų, spg=69, dims= 5.892 5.896 19.021: 1 WP choices. WP #1: spg=69, count=2, dof=3, n_wps=4, wyckoff=[['8e', '4b'], ['16m'], ['8i']] ID 22-4: * 36 6 69 Fmmm 11.80 8e 4b 16m 8i , vol=660.7 ų 0.763, -4.594, 0.282, 0.017 ID 23-14: * 36 6 69 Fmmm 11.80 8e 4b 16m 8i , vol=660.7 ų 0.576, -5.290, 0.061, 0.073 ID 24-15: * 36 6 69 Fmmm 11.80 8e 4b 16m 8i , vol=660.7 ų 0.574, -5.291, 0.060, 0.068 ID 25-23: * 36 6 69 Fmmm 11.80 8e 4b 16m 8i , vol=660.7 ų 0.764, -4.594, 0.282, 0.066 ID 26-28: * 36 6 69 Fmmm 11.80 8e 4b 16m 8i , vol=660.7 ų 0.664, -5.367, 0.062, 0.078 ID 27-43: * 36 6 69 Fmmm 11.80 8e 4b 16m 8i , vol=660.7 ų 0.685, -5.368, 0.068, 0.082 [Pair 9/113] vol=330.3 ų, spg=119, dims= 4.166 19.035: 1 WP choices. WP #1: spg=119, count=1, dof=4, n_wps=5, wyckoff=[['4e', '2d'], ['4f', '4e'], ['4e']] ID 28-1: * 18 6 119 I-4m2 11.80 4e 2d 4f 4e 4e , vol=330.3 ų 0.698, -4.863, 0.257, 0.079 ID 29-12: * 18 6 119 I-4m2 11.80 4e 2d 4f 4e 4e , vol=330.3 ų 0.660, -6.349, 0.029, 0.057 ID 30-15: * 18 6 119 I-4m2 11.80 4e 2d 4f 4e 4e , vol=330.3 ų 0.989, -6.643, 0.003, 0.087 3.035, 0.999, 0.019, 0.3, 2.7s [best-energy-ok] ID 31-22: * 18 6 119 I-4m2 11.80 4e 2d 4f 4e 4e , vol=330.3 ų 0.564, -4.909, 0.239, 0.068 ID 32-33: * 18 6 119 I-4m2 11.80 4e 2d 4f 4e 4e , vol=330.3 ų 0.988, -6.644, 0.004, 0.069 3.032, 0.999, 0.019, 0.3, 2.6s [best-energy-ok] ID 33-39: * 18 6 119 I-4m2 11.80 4e 2d 4f 4e 4e , vol=330.3 ų 0.990, -6.643, 0.003, 0.090 3.029, 0.999, 0.019, 0.3, 2.7s [best-energy-ok] ID 34-41: * 18 6 119 I-4m2 11.80 4e 2d 4f 4e 4e , vol=330.3 ų 0.547, -4.980, 0.238, 0.095 ID 35-49: * 18 6 119 I-4m2 11.80 4e 2d 4f 4e 4e , vol=330.3 ų 0.630, -5.795, 0.151, 0.049 ID 36-51: * 18 6 119 I-4m2 11.80 4e 2d 4f 4e 4e , vol=330.3 ų 0.652, -6.349, 0.030, 0.095 ID 37-52: * 18 6 119 I-4m2 11.80 4e 2d 4f 4e 4e , vol=330.3 ų 0.653, -6.349, 0.030, 0.082 ID 38-54: * 18 6 119 I-4m2 11.80 4e 2d 4f 4e 4e , vol=330.3 ų 0.682, -5.730, 0.204, 0.100 ID 39-64: * 18 6 119 I-4m2 11.80 4e 2d 4f 4e 4e , vol=330.3 ų 0.681, -5.730, 0.205, 0.079 ID 40-66: * 18 6 119 I-4m2 11.80 4e 2d 4f 4e 4e , vol=330.3 ų 0.989, -6.643, 0.004, 0.082 3.034, 0.999, 0.019, 0.3, 2.8s ID 41-69: * 18 6 119 I-4m2 11.80 4e 2d 4f 4e 4e , vol=330.3 ų 0.990, -6.635, 0.002, 0.206 3.015, 0.999, 0.019, 0.3, 2.5s [best-energy-ok] ID 42-76: * 18 6 119 I-4m2 11.80 4e 2d 4f 4e 4e , vol=330.3 ų 0.563, -4.909, 0.240, 0.091 Metrics: Wr=3.0148, R2=0.9991, Chi2=0.0190, score=0.2889, accepted=True, E=-6.6351, dE=0.0086 Early stop: excellent solution found. Final refinement results: Wr=3.0148, R2=0.9991, Chi2=0.0190 Best structure saved to 0510/cifs/Match_P3Pt4Sm2_119.cif Accepted solution: spg=119, Wr=3.0148, R2=0.9991, Chi2=0.0190, score=0.2889, E=-6.6351, dE=0.0086, Good fit found early: spg=119, R2=0.9991, Chi2=0.0190, dE_global=0.0086. Stopping search after pair 9/113 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 00.1s 2) Structure inference: 13m 43.8s Total: 24m 43.9s Best solution: spg=119, Wr=3.0148, R2=0.9991, Chi2=0.0190, score=0.2889, E=-6.6351, dE=0.0086, Return best result in spg=119. Best inferred-SG score observed: 0.2889