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H5Sc2_59

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaH5Sc2
Crystal Systemorthorhombic
Input SG59
Solved SG19
R20.9595
Chi20.5454
Rwp/Wr18.8926
Statusbest_result
Valid Structures497
Candidates63
Total Timen/a
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Search Details

Phase 1 SGs160
Phase 2 Pairs35
Refined Structures112
Refine Failures1
Log Preview

ID 413-100: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.810, -4.600, 0.008, 0.098 78.263,  0.304,  9.358, -32.7, 2.1s
ID 414-101: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.814, -4.697, 0.021, 0.091 78.877,  0.293,  9.506, -33.0, 1.2s
ID 415-102: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.874, -4.747, 0.021, 0.054 69.924,  0.445,  7.471, -28.8, 19.8s
ID 416-103: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.682, -4.684, 0.026, 0.073
ID 417-104: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.924, -4.731, 0.018, 0.080 43.873,  0.781,  2.941, -17.0, 5.3s
ID 418-105: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.880, -4.749, 0.034, 0.075 58.126,  0.616,  5.162, -23.4, 3.1s
ID 419-109: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.937, -4.724, 0.005, 0.078 22.914,  0.940,  0.802, -7.9, 3.4s
ID 420-110: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.613, -4.639, 0.040, 0.072
ID 421-111: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.736, -4.699, 0.021, 0.072 88.455,  0.111, 11.955, -37.6, 34.6s
ID 422-114: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.885, -4.697, 0.008, 0.065 84.295,  0.193, 10.857, -35.6, 9.0s
ID 423-115: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.884, -4.749, 0.027, 0.048 57.750,  0.621,  5.096, -23.2, 3.6s
ID 424-116: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.918, -4.724, 0.025, 0.089 24.614,  0.931,  0.926, -8.6, 16.7s
ID 425-118: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.775, -4.584, 0.010, 0.076 78.904,  0.293,  9.513, -33.0, 3.3s
ID 426-119: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.924, -4.742, 0.024, 0.093 20.105,  0.954,  0.618, -6.7, 3.7s
ID 427-121: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.841, -4.722, 0.028, 0.057 76.192,  0.341,  8.870, -31.7, 5.7s
ID 428-123: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.872, -4.547, 0.007, 0.064 84.800,  0.183, 10.987, -35.8, 1.8s
ID 429-124: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.628, -4.734, 0.030, 0.079
ID 430-125: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.643, -4.697, 0.038, 0.081
ID 431-126: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.738, -4.704, 0.038, 0.056 79.148,  0.288,  9.571, -33.1, 16.0s
ID 432-127: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.595, -4.706, 0.040, 0.072
ID 433-128: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.905, -4.710, 0.038, 0.085 51.686,  0.697,  4.082, -20.4, 8.4s
ID 434-130: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.924, -4.737, 0.030, 0.080 51.262,  0.702,  4.015, -20.3, 1.5s
ID 435-131: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.784, -4.613, 0.023, 0.076 86.707,  0.146, 11.487, -36.8, 13.3s
ID 436-132: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.816, -4.740, 0.032, 0.077 66.634,  0.496,  6.784, -27.3, 9.9s
ID 437-133: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.812, -4.633, 0.016, 0.058 85.373,  0.172, 11.136, -36.1, 1.5s
ID 438-136: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.674, -4.686, 0.047, 0.079
ID 439-138: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.766, -4.581, 0.025, 0.085 71.243,  0.423,  7.755, -29.4, 1.6s
ID 440-139: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.668, -4.500, 0.017, 0.084
ID 441-140: * 28  24   19 P212121        2.68 4a 4a 4a 4a 4a 4a 4a ,  vol=235.0 Å³ 0.691, -4.714, 0.033, 0.082
Metrics: Wr=18.8926, R2=0.9595, Chi2=0.5454, score=-6.2269, accepted=False, E=-4.7081, dE=0.0412

Final refinement results: Wr=18.8926, R2=0.9595, Chi2=0.5454
Best structure saved to 0510/cifs/Match_H5Sc2_19.cif

[Pair 18/35] vol=235.0 Å³, spg=63, dims=   5.777     3.361    12.104: 5 WP choices.
WP #1: spg=63, count=7, dof=7, n_wps=4, wyckoff=[['8f', '8f', '4c'], ['8f']]
ID 442-5: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.471, -4.154, 0.192, 0.089
ID 443-6: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.475, -4.152, 0.193, 0.089
ID 444-8: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ nan, -1.472, 0.000, 0.000
ID 445-9: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ nan, -1.472, 0.000, 0.000
ID 446-11: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.470, -4.154, 0.191, 0.077
ID 447-18: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.463, -4.182, 0.116, 0.074
ID 448-19: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.513, -4.046, 0.098, 0.094
ID 449-24: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ nan, -1.472, 0.000, 0.000
ID 450-25: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.587, -4.045, 0.138, 0.088
ID 451-28: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.501, -4.046, 0.095, 0.078
ID 452-35: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.463, -4.182, 0.116, 0.070
ID 453-37: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.474, -4.152, 0.193, 0.080
ID 454-39: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.469, -4.073, 0.194, 0.112
ID 455-42: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.585, -4.044, 0.138, 0.092
ID 456-43: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ nan, -1.472, 0.000, 0.000
ID 457-45: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.475, -4.152, 0.193, 0.087
WP #2: spg=63, count=1, dof=6, n_wps=4, wyckoff=[['16h', '4c'], ['4c', '4c']]
WP #3: spg=63, count=2, dof=6, n_wps=4, wyckoff=[['8g', '8g', '4c'], ['8e']]
ID 458-3: * 28   9   63 Cmcm           2.68 8g 8g 4c 8e ,  vol=235.0 Å³ 0.418, -2.541, 0.122, 0.071
ID 459-4: * 28   9   63 Cmcm           2.68 8g 8g 4c 8e ,  vol=235.0 Å³ 0.413, -2.718, 0.138, 0.057
ID 460-5: * 28   9   63 Cmcm           2.68 8g 8g 4c 8e ,  vol=235.0 Å³ 0.412, -2.680, 0.121, 0.092
ID 461-7: * 28   9   63 Cmcm           2.68 8g 8g 4c 8e ,  vol=235.0 Å³ 0.414, -2.718, 0.139, 0.061
ID 462-8: * 28   9   63 Cmcm           2.68 8g 8g 4c 8e ,  vol=235.0 Å³ 0.413, -2.631, 0.142, 0.059
ID 463-9: * 28   9   63 Cmcm           2.68 8g 8g 4c 8e ,  vol=235.0 Å³ 0.409, -2.725, 0.128, 0.061
ID 464-13: * 28   9   63 Cmcm           2.68 8g 8g 4c 8e ,  vol=235.0 Å³ 0.414, -2.718, 0.140, 0.085
ID 465-17: * 28   9   63 Cmcm           2.68 8g 8g 4c 8e ,  vol=235.0 Å³ 0.410, -2.722, 0.132, 0.080
ID 466-19: * 28   9   63 Cmcm           2.68 8g 8g 4c 8e ,  vol=235.0 Å³ 0.409, -2.579, 0.115, 0.080
ID 467-23: * 28   9   63 Cmcm           2.68 8g 8g 4c 8e ,  vol=235.0 Å³ 0.417, -2.542, 0.127, 0.094
ID 468-24: * 28   9   63 Cmcm           2.68 8g 8g 4c 8e ,  vol=235.0 Å³ 0.413, -2.719, 0.136, 0.048
WP #4: spg=63, count=7, dof=7, n_wps=7, wyckoff=[['4c', '4c', '4c', '4c', '4c'], ['4c', '4c']]
WP #5: spg=63, count=1, dof=6, n_wps=6, wyckoff=[['8g', '4c', '4c', '4b'], ['4c', '4c']]

[Pair 19/35] vol=235.0 Å³, spg=63, dims=   3.361     5.777    12.104: 5 WP choices.
WP #1: spg=63, count=7, dof=7, n_wps=4, wyckoff=[['8f', '8f', '4c'], ['8f']]
ID 469-3: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.460, -4.688, 0.036, 0.064
ID 470-5: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ nan, -1.472, 0.000, 0.000
ID 471-6: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.469, -4.383, 0.003, 0.086
ID 472-7: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ nan, -1.472, 0.000, 0.000
ID 473-8: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ nan, -1.472, 0.000, 0.000
ID 474-9: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.459, -4.689, 0.036, 0.058
ID 475-11: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.477, -4.697, 0.012, 0.059
ID 476-14: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.501, -4.584, 0.035, 0.093
ID 477-18: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.463, -4.457, 0.028, 0.142
ID 478-19: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.461, -4.706, 0.017, 0.092
ID 479-23: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.475, -4.698, 0.011, 0.070
ID 480-24: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ nan, -1.472, 0.000, 0.000
ID 481-25: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.495, -4.669, 0.015, 0.083
ID 482-28: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.491, -4.658, 0.040, 0.098
ID 483-30: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.489, -4.670, 0.011, 0.096
ID 484-33: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.548, -4.599, 0.011, 0.269
ID 485-35: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.485, -4.446, 0.014, 0.263
ID 486-36: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.463, -4.677, 0.009, 0.047
ID 487-37: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.477, -4.696, 0.011, 0.114
ID 488-42: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.461, -4.705, 0.016, 0.081
ID 489-43: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ nan, -1.472, 0.000, 0.000
ID 490-45: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.495, -4.549, 0.038, 0.095
ID 491-46: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.457, -4.672, 0.004, 0.091
ID 492-52: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ nan, -1.472, 0.000, 0.000
ID 493-53: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.480, -4.694, 0.010, 0.149
ID 494-54: * 28  10   63 Cmcm           2.68 8f 8f 4c 8f ,  vol=235.0 Å³ 0.476, -4.628, 0.061, 0.251
WP #2: spg=63, count=1, dof=6, n_wps=4, wyckoff=[['16h', '4c'], ['4c', '4c']]
ID 495-3: * 28   9   63 Cmcm           2.68 16h 4c 4c 4c ,  vol=235.0 Å³ 0.307, -3.520, 0.101, 0.081
ID 496-12: * 28   9   63 Cmcm           2.68 16h 4c 4c 4c ,  vol=235.0 Å³ 0.242, -3.346, 0.188, 0.083
ID 497-16: * 28   9   63 Cmcm           2.68 16h 4c 4c 4c ,  vol=235.0 Å³ 0.306, -3.521, 0.110, 0.094