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As2BaPd2_139

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAs2BaPd2
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9986
Chi20.0221
Rwp/Wr3.6794
Statusaccepted
Valid Structures488
Candidates710
Total Time3h 19m 44.1s
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Search Details

Phase 1 SGs155
Phase 2 Pairs286
Refined Structures237
Refine Failures24
Reached maximum structure limit and Stop further generation.
Log Preview

ID 415-44: * 20  10   15 C2/c           7.64 8f 4a 8f ,  vol=434.7 Å³ 0.763, -4.750, 0.062, 0.085 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 416-45: * 20  10   15 C2/c           7.64 8f 4a 8f ,  vol=434.7 Å³ 0.764, -4.750, 0.059, 0.067 [refine-failed]
ID 417-46: * 20  10   15 C2/c           7.64 8f 4a 8f ,  vol=434.7 Å³ 0.542, -4.284, 0.096, 0.084
Metrics: Wr=78.1790, R2=0.3691, Chi2=9.9763, score=-32.7132, accepted=False, E=-4.9468, dE=0.0240
WP #3: spg=15, count=1, dof=4, n_wps=4, wyckoff=[['4d', '4a'], ['4e'], ['8f']]
ID 418-2: * 20   8   15 C2/c           7.64 4d 4a 4e 8f ,  vol=434.7 Å³ 0.636, -4.263, 0.092, 0.096
ID 419-3: * 20   8   15 C2/c           7.64 4d 4a 4e 8f ,  vol=434.7 Å³ 0.635, -4.262, 0.091, 0.135
ID 420-4: * 20   8   15 C2/c           7.64 4d 4a 4e 8f ,  vol=434.7 Å³ 0.646, -4.159, 0.113, 0.090
ID 421-5: * 20   8   15 C2/c           7.64 4d 4a 4e 8f ,  vol=434.7 Å³ 0.610, -4.168, 0.107, 0.032
ID 422-10: * 20   8   15 C2/c           7.64 4d 4a 4e 8f ,  vol=434.7 Å³ 0.585, -4.159, 0.109, 0.152
ID 423-11: * 20   8   15 C2/c           7.64 4d 4a 4e 8f ,  vol=434.7 Å³ 0.637, -4.262, 0.092, 0.099
ID 424-12: * 20   8   15 C2/c           7.64 4d 4a 4e 8f ,  vol=434.7 Å³ 0.640, -4.261, 0.091, 0.169
ID 425-13: * 20   8   15 C2/c           7.64 4d 4a 4e 8f ,  vol=434.7 Å³ 0.646, -4.148, 0.115, 0.249
ID 426-14: * 20   8   15 C2/c           7.64 4d 4a 4e 8f ,  vol=434.7 Å³ 0.672, -4.206, 0.099, 0.468
ID 427-15: * 20   8   15 C2/c           7.64 4d 4a 4e 8f ,  vol=434.7 Å³ 0.633, -4.262, 0.093, 0.078
ID 428-17: * 20   8   15 C2/c           7.64 4d 4a 4e 8f ,  vol=434.7 Å³ 0.584, -4.159, 0.107, 0.074
ID 429-18: * 20   8   15 C2/c           7.64 4d 4a 4e 8f ,  vol=434.7 Å³ 0.375, -3.983, 0.188, 0.062
ID 430-19: * 20   8   15 C2/c           7.64 4d 4a 4e 8f ,  vol=434.7 Å³ 0.592, -4.157, 0.107, 0.079
ID 431-20: * 20   8   15 C2/c           7.64 4d 4a 4e 8f ,  vol=434.7 Å³ 0.589, -4.157, 0.108, 0.084
ID 432-21: * 20   8   15 C2/c           7.64 4d 4a 4e 8f ,  vol=434.7 Å³ 0.560, -4.492, 0.099, 0.085
ID 433-22: * 20   8   15 C2/c           7.64 4d 4a 4e 8f ,  vol=434.7 Å³ 0.635, -4.262, 0.092, 0.090
ID 434-23: * 20   8   15 C2/c           7.64 4d 4a 4e 8f ,  vol=434.7 Å³ 0.634, -4.263, 0.092, 0.092
ID 435-24: * 20   8   15 C2/c           7.64 4d 4a 4e 8f ,  vol=434.7 Å³ 0.560, -4.492, 0.099, 0.096
ID 436-25: * 20   8   15 C2/c           7.64 4d 4a 4e 8f ,  vol=434.7 Å³ 0.633, -4.263, 0.092, 0.063
ID 437-26: * 20   8   15 C2/c           7.64 4d 4a 4e 8f ,  vol=434.7 Å³ 0.653, -4.150, 0.114, 0.060
ID 438-27: * 20   8   15 C2/c           7.64 4d 4a 4e 8f ,  vol=434.7 Å³ 0.591, -4.160, 0.106, 0.103
ID 439-28: * 20   8   15 C2/c           7.64 4d 4a 4e 8f ,  vol=434.7 Å³ 0.560, -4.492, 0.100, 0.075
ID 440-29: * 20   8   15 C2/c           7.64 4d 4a 4e 8f ,  vol=434.7 Å³ 0.573, -4.147, 0.105, 0.359
WP #4: spg=15, count=1, dof=4, n_wps=4, wyckoff=[['8f'], ['4e'], ['4d', '4a']]
ID 441-1: * 20   8   15 C2/c           7.64 8f 4e 4d 4a ,  vol=434.7 Å³ 0.684, -4.319, 0.103, 0.066
ID 442-2: * 20   8   15 C2/c           7.64 8f 4e 4d 4a ,  vol=434.7 Å³ 0.577, -4.423, 0.116, 0.072
ID 443-3: * 20   8   15 C2/c           7.64 8f 4e 4d 4a ,  vol=434.7 Å³ 0.683, -4.319, 0.101, 0.078
ID 444-4: * 20   8   15 C2/c           7.64 8f 4e 4d 4a ,  vol=434.7 Å³ 0.684, -4.319, 0.101, 0.060
ID 445-5: * 20   8   15 C2/c           7.64 8f 4e 4d 4a ,  vol=434.7 Å³ 0.411, -4.178, 0.170, 0.076
ID 446-6: * 20   8   15 C2/c           7.64 8f 4e 4d 4a ,  vol=434.7 Å³ 0.633, -4.296, 0.089, 0.084
ID 447-7: * 20   8   15 C2/c           7.64 8f 4e 4d 4a ,  vol=434.7 Å³ 0.681, -4.319, 0.097, 0.067
ID 448-8: * 20   8   15 C2/c           7.64 8f 4e 4d 4a ,  vol=434.7 Å³ 0.681, -4.293, 0.112, 0.200
ID 449-9: * 20   8   15 C2/c           7.64 8f 4e 4d 4a ,  vol=434.7 Å³ 0.622, -4.227, 0.130, 0.272
ID 450-10: * 20   8   15 C2/c           7.64 8f 4e 4d 4a ,  vol=434.7 Å³ 0.665, -4.260, 0.121, 0.165
ID 451-11: * 20   8   15 C2/c           7.64 8f 4e 4d 4a ,  vol=434.7 Å³ 0.673, -4.269, 0.118, 0.222
ID 452-12: * 20   8   15 C2/c           7.64 8f 4e 4d 4a ,  vol=434.7 Å³ 0.663, -4.259, 0.122, 0.251
ID 453-13: * 20   8   15 C2/c           7.64 8f 4e 4d 4a ,  vol=434.7 Å³ 0.590, -4.350, 0.120, 0.110
ID 454-15: * 20   8   15 C2/c           7.64 8f 4e 4d 4a ,  vol=434.7 Å³ 0.683, -4.320, 0.101, 0.064
ID 455-16: * 20   8   15 C2/c           7.64 8f 4e 4d 4a ,  vol=434.7 Å³ 0.576, -4.423, 0.117, 0.086
ID 456-17: * 20   8   15 C2/c           7.64 8f 4e 4d 4a ,  vol=434.7 Å³ 0.605, -4.353, 0.122, 0.092
ID 457-19: * 20   8   15 C2/c           7.64 8f 4e 4d 4a ,  vol=434.7 Å³ 0.680, -4.318, 0.096, 0.082
ID 458-20: * 20   8   15 C2/c           7.64 8f 4e 4d 4a ,  vol=434.7 Å³ 0.685, -4.319, 0.098, 0.070
ID 459-21: * 20   8   15 C2/c           7.64 8f 4e 4d 4a ,  vol=434.7 Å³ 0.605, -4.353, 0.122, 0.062
ID 460-22: * 20   8   15 C2/c           7.64 8f 4e 4d 4a ,  vol=434.7 Å³ 0.605, -4.353, 0.122, 0.092
ID 461-23: * 20   8   15 C2/c           7.64 8f 4e 4d 4a ,  vol=434.7 Å³ 0.681, -4.318, 0.100, 0.129
ID 462-24: * 20   8   15 C2/c           7.64 8f 4e 4d 4a ,  vol=434.7 Å³ 0.683, -4.319, 0.103, 0.084
ID 463-26: * 20   8   15 C2/c           7.64 8f 4e 4d 4a ,  vol=434.7 Å³ 0.409, -4.178, 0.170, 0.081
ID 464-27: * 20   8   15 C2/c           7.64 8f 4e 4d 4a ,  vol=434.7 Å³ 0.684, -4.317, 0.104, 0.132
ID 465-28: * 20   8   15 C2/c           7.64 8f 4e 4d 4a ,  vol=434.7 Å³ 0.683, -4.320, 0.102, 0.084
ID 466-29: * 20   8   15 C2/c           7.64 8f 4e 4d 4a ,  vol=434.7 Å³ 0.680, -4.317, 0.099, 0.189

[Pair 12/286] vol=434.4 Å³, spg=59, dims=  21.059     4.540     4.543: 2 WP choices.
WP #1: spg=59, count=1, dof=10, n_wps=7, wyckoff=[['4f', '2b', '2a'], ['4e'], ['4f', '2b', '2a']]
WP #2: spg=59, count=2, dof=10, n_wps=6, wyckoff=[['4e', '4e'], ['2a', '2a'], ['4e', '4e']]

[Pair 13/286] vol=434.4 Å³, spg=139, dims=   4.542    21.059: 2 WP choices.
WP #1: spg=139, count=3, dof=3, n_wps=5, wyckoff=[['4e', '4d'], ['4e'], ['4e', '4c']]
ID 467-1: * 20   5  139 I4/mmm         7.65 4e 4d 4e 4e 4c ,  vol=434.4 Å³ 0.756, -3.939, 0.119, 0.068
ID 468-2: * 20   5  139 I4/mmm         7.65 4e 4d 4e 4e 4c ,  vol=434.4 Å³ 0.907, -3.904, 0.100, 0.095 25.949,  0.930,  1.099, -9.2, 21.5s
ID 469-4: * 20   5  139 I4/mmm         7.65 4e 4d 4e 4e 4c ,  vol=434.4 Å³ 0.943, -4.657, 0.037, 0.299 10.503,  0.989,  0.180, -2.8, 3.2s
ID 470-8: * 20   5  139 I4/mmm         7.65 4e 4d 4e 4e 4c ,  vol=434.4 Å³ 0.807, -3.961, 0.132, 0.090 58.519,  0.647,  5.590, -23.6, 11.9s
ID 471-15: * 20   5  139 I4/mmm         7.65 4e 4d 4e 4e 4c ,  vol=434.4 Å³ 0.988, -5.106, 0.002, 0.082  3.679,  0.999,  0.022, 0.0, 2.7s [best-energy-ok]
ID 472-19: * 20   5  139 I4/mmm         7.65 4e 4d 4e 4e 4c ,  vol=434.4 Å³ 0.845, -4.014, 0.098, 0.330 56.065,  0.676,  5.131, -22.4, 2.0s
ID 473-21: * 20   5  139 I4/mmm         7.65 4e 4d 4e 4e 4c ,  vol=434.4 Å³ 0.778, -4.018, 0.113, 0.063
ID 474-26: * 20   5  139 I4/mmm         7.65 4e 4d 4e 4e 4c ,  vol=434.4 Å³ 0.988, -5.106, 0.001, 0.064  3.712,  0.999,  0.022, 0.0, 3.3s
ID 475-27: * 20   5  139 I4/mmm         7.65 4e 4d 4e 4e 4c ,  vol=434.4 Å³ 0.734, -3.668, 0.131, 0.046
ID 476-31: * 20   5  139 I4/mmm         7.65 4e 4d 4e 4e 4c ,  vol=434.4 Å³ 0.988, -5.106, 0.001, 0.100  3.726,  0.999,  0.023, 0.0, 2.8s
ID 477-39: * 20   5  139 I4/mmm         7.65 4e 4d 4e 4e 4c ,  vol=434.4 Å³ 0.988, -5.106, 0.002, 0.067  3.717,  0.999,  0.023, 0.0, 2.8s
ID 478-40: * 20   5  139 I4/mmm         7.65 4e 4d 4e 4e 4c ,  vol=434.4 Å³ 0.795, -3.962, 0.135, 0.112 59.678,  0.632,  5.813, -24.1, 13.4s
ID 479-42: * 20   5  139 I4/mmm         7.65 4e 4d 4e 4e 4c ,  vol=434.4 Å³ 0.756, -3.939, 0.119, 0.096
ID 480-43: * 20   5  139 I4/mmm         7.65 4e 4d 4e 4e 4c ,  vol=434.4 Å³ 0.907, -4.010, 0.091, 0.100 13.475,  0.981,  0.296, -4.0, 2.4s
ID 481-45: * 20   5  139 I4/mmm         7.65 4e 4d 4e 4e 4c ,  vol=434.4 Å³ 0.906, -4.010, 0.091, 0.099 13.476,  0.981,  0.296, -4.0, 2.3s
ID 482-47: * 20   5  139 I4/mmm         7.65 4e 4d 4e 4e 4c ,  vol=434.4 Å³ 0.918, -3.907, 0.098, 0.236 18.336,  0.965,  0.549, -6.0, 3.2s
ID 483-51: * 20   5  139 I4/mmm         7.65 4e 4d 4e 4e 4c ,  vol=434.4 Å³ 0.903, -4.011, 0.092, 0.080 13.474,  0.981,  0.296, -4.0, 2.5s
ID 484-53: * 20   5  139 I4/mmm         7.65 4e 4d 4e 4e 4c ,  vol=434.4 Å³ 0.808, -3.961, 0.132, 0.098 58.064,  0.652,  5.503, -23.3, 15.4s
ID 485-58: * 20   5  139 I4/mmm         7.65 4e 4d 4e 4e 4c ,  vol=434.4 Å³ 0.988, -5.106, 0.001, 0.091  3.730,  0.999,  0.023, 0.0, 2.9s
ID 486-59: * 20   5  139 I4/mmm         7.65 4e 4d 4e 4e 4c ,  vol=434.4 Å³ 0.905, -4.010, 0.091, 0.096 13.476,  0.981,  0.296, -4.0, 2.6s
ID 487-60: * 20   5  139 I4/mmm         7.65 4e 4d 4e 4e 4c ,  vol=434.4 Å³ 0.780, -4.019, 0.112, 0.059 65.016,  0.564,  6.900, -26.5, 2.2s
ID 488-62: * 20   5  139 I4/mmm         7.65 4e 4d 4e 4e 4c ,  vol=434.4 Å³ 0.729, -3.668, 0.132, 0.070
Metrics: Wr=3.6794, R2=0.9986, Chi2=0.0221, score=0.0217, accepted=True, E=-5.1061, dE=0.0001
Early stop: excellent solution found.

Final refinement results: Wr=3.6794, R2=0.9986, Chi2=0.0221
Best structure saved to 0510/cifs/Match_As2BaPd2_139.cif
Accepted solution: spg=139, Wr=3.6794, R2=0.9986, Chi2=0.0221, score=0.0217, E=-5.1061, dE=0.0001, 
Good fit found early: spg=139, R2=0.9986, Chi2=0.0221, dE_global=0.0001. Stopping search after pair 13/286 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 14m 35.2s
  2) Structure inference: 3h 5m 08.8s
  Total: 3h 19m 44.1s
Best solution: spg=139, Wr=3.6794, R2=0.9986, Chi2=0.0221, score=0.0217, E=-5.1061, dE=0.0001, 
Return best result in spg=139.
Best inferred-SG score observed: 0.0217