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FOV_6

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaFOV
Crystal Systemmonoclinic
Input SG6
Solved SG55
R20.1795
Chi222.1178
Rwp/Wr87.2965
Statusbest_result
Valid Structures905
Candidates51
Total Time29h 47m 33.3s
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Search Details

Phase 1 SGs105
Phase 2 Pairs14
Refined Structures249
Refine Failures41
Reached maximum structure limit and Stop further generation.
Log Preview

ID 835-26: * 36  21   55 Pbam           4.76 4h 4h 4h 4g 4g 4g 4h 4h 4g ,  vol=359.4 Å³ 0.760, -6.750, 0.101, 0.086 88.816,  0.151, 22.894, -39.9, 7.3s
ID 836-32: * 36  21   55 Pbam           4.76 4h 4h 4h 4g 4g 4g 4h 4h 4g ,  vol=359.4 Å³ 0.766, -6.771, 0.123, 0.052 88.373,  0.159, 22.667, -39.6, 7.5s
ID 837-34: * 36  21   55 Pbam           4.76 4h 4h 4h 4g 4g 4g 4h 4h 4g ,  vol=359.4 Å³ 0.782, -6.671, 0.100, 0.062 94.850,  0.031, 26.111, -43.1, 6.9s
ID 838-35: * 36  21   55 Pbam           4.76 4h 4h 4h 4g 4g 4g 4h 4h 4g ,  vol=359.4 Å³ 0.563, -6.259, 0.107, 0.093
ID 839-65: * 36  21   55 Pbam           4.76 4h 4h 4h 4g 4g 4g 4h 4h 4g ,  vol=359.4 Å³ 0.785, -6.567, 0.082, 0.066 92.125,  0.086, 24.632, -41.6, 19.3s
ID 840-72: * 36  21   55 Pbam           4.76 4h 4h 4h 4g 4g 4g 4h 4h 4g ,  vol=359.4 Å³ 0.767, -6.843, 0.090, 0.095 86.057,  0.203, 21.494, -38.4, 8.5s
ID 841-76: * 36  21   55 Pbam           4.76 4h 4h 4h 4g 4g 4g 4h 4h 4g ,  vol=359.4 Å³ 0.612, -6.637, 0.168, 0.090
ID 842-94: * 36  21   55 Pbam           4.76 4h 4h 4h 4g 4g 4g 4h 4h 4g ,  vol=359.4 Å³ 0.657, -6.810, 0.065, 0.072
ID 843-96: * 36  21   55 Pbam           4.76 4h 4h 4h 4g 4g 4g 4h 4h 4g ,  vol=359.4 Å³ 0.606, -6.659, 0.134, 0.077
ID 844-99: * 36  21   55 Pbam           4.76 4h 4h 4h 4g 4g 4g 4h 4h 4g ,  vol=359.4 Å³ 0.702, -6.755, 0.152, 0.084 90.035,  0.127, 23.528, -40.5, 12.5s
ID 845-100: * 36  21   55 Pbam           4.76 4h 4h 4h 4g 4g 4g 4h 4h 4g ,  vol=359.4 Å³ 0.686, -6.500, 0.115, 0.085
ID 846-115: * 36  21   55 Pbam           4.76 4h 4h 4h 4g 4g 4g 4h 4h 4g ,  vol=359.4 Å³ 0.675, -6.789, 0.086, 0.094
ID 847-129: * 36  21   55 Pbam           4.76 4h 4h 4h 4g 4g 4g 4h 4h 4g ,  vol=359.4 Å³ 0.671, -6.759, 0.149, 0.097
ID 848-131: * 36  21   55 Pbam           4.76 4h 4h 4h 4g 4g 4g 4h 4h 4g ,  vol=359.4 Å³ 0.749, -6.797, 0.114, 0.072 80.852,  0.296, 18.973, -35.7, 11.0s
ID 849-135: * 36  21   55 Pbam           4.76 4h 4h 4h 4g 4g 4g 4h 4h 4g ,  vol=359.4 Å³ 0.769, -6.468, 0.149, 0.084
ID 850-137: * 36  21   55 Pbam           4.76 4h 4h 4h 4g 4g 4g 4h 4h 4g ,  vol=359.4 Å³ 0.686, -6.341, 0.025, 0.075
ID 851-138: * 36  21   55 Pbam           4.76 4h 4h 4h 4g 4g 4g 4h 4h 4g ,  vol=359.4 Å³ 0.693, -6.462, 0.191, 0.067
ID 852-151: * 36  21   55 Pbam           4.76 4h 4h 4h 4g 4g 4g 4h 4h 4g ,  vol=359.4 Å³ 0.693, -6.589, 0.140, 0.068
ID 853-155: * 36  21   55 Pbam           4.76 4h 4h 4h 4g 4g 4g 4h 4h 4g ,  vol=359.4 Å³ 0.752, -6.615, 0.133, 0.089 95.683,  0.014, 26.571, -43.6, 19.8s
ID 854-157: * 36  21   55 Pbam           4.76 4h 4h 4h 4g 4g 4g 4h 4h 4g ,  vol=359.4 Å³ 0.744, -6.649, 0.144, 0.090 86.844,  0.188, 21.889, -38.8, 10.7s
ID 855-168: * 36  21   55 Pbam           4.76 4h 4h 4h 4g 4g 4g 4h 4h 4g ,  vol=359.4 Å³ 0.728, -6.674, 0.129, 0.072 84.540,  0.231, 20.743, -37.6, 19.9s
ID 856-187: * 36  21   55 Pbam           4.76 4h 4h 4h 4g 4g 4g 4h 4h 4g ,  vol=359.4 Å³ 0.680, -6.548, 0.236, 0.079
ID 857-193: * 36  21   55 Pbam           4.76 4h 4h 4h 4g 4g 4g 4h 4h 4g ,  vol=359.4 Å³ 0.634, -6.662, 0.124, 0.074
ID 858-199: * 36  21   55 Pbam           4.76 4h 4h 4h 4g 4g 4g 4h 4h 4g ,  vol=359.4 Å³ 0.738, -6.575, 0.149, 0.177 84.304,  0.235, 20.627, -37.5, 21.0s
ID 859-202: * 36  21   55 Pbam           4.76 4h 4h 4h 4g 4g 4g 4h 4h 4g ,  vol=359.4 Å³ 0.752, -6.806, 0.154, 0.080 91.257,  0.103, 24.170, -41.2, 11.7s
ID 860-226: * 36  21   55 Pbam           4.76 4h 4h 4h 4g 4g 4g 4h 4h 4g ,  vol=359.4 Å³ 0.599, -6.791, 0.079, 0.080
ID 861-227: * 36  21   55 Pbam           4.76 4h 4h 4h 4g 4g 4g 4h 4h 4g ,  vol=359.4 Å³ 0.817, -6.593, 0.170, 0.058 78.994,  0.328, 18.111, -34.7, 8.7s
WP #6: spg=55, count=2, dof=18, n_wps=9, wyckoff=[['4h', '4h', '4h'], ['4h', '4h', '4g'], ['4g', '4g', '4g']]
ID 862-2: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.807, -6.651, 0.127, 0.075 94.547,  0.038, 25.945, -43.0, 8.8s
ID 863-6: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.658, -6.674, 0.058, 0.099
  Refinement failed; continuing search without refined metrics.
ID 864-8: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.789, -6.830, 0.116, 0.068 [refine-failed]
ID 865-14: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.760, -6.723, 0.139, 0.141 92.610,  0.077, 24.892, -41.9, 24.7s
ID 866-16: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.682, -6.681, 0.107, 0.099
ID 867-22: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.818, -6.632, 0.118, 0.073 91.494,  0.099, 24.296, -41.3, 8.5s
ID 868-32: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.679, -6.616, 0.128, 0.089
ID 869-34: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.668, -6.269, 0.107, 0.084
ID 870-38: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.770, -6.681, 0.096, 0.085 84.342,  0.234, 20.646, -37.5, 10.2s
ID 871-57: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.522, -6.472, 0.110, 0.082
ID 872-65: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.658, -6.360, 0.116, 0.099
  Refinement failed; continuing search without refined metrics.
ID 873-72: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.718, -6.743, 0.104, 0.091 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 874-96: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.778, -6.562, 0.136, 0.053 [refine-failed]
ID 875-100: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.689, -6.568, 0.062, 0.097
ID 876-109: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.689, -6.701, 0.094, 0.088
ID 877-115: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.669, -6.603, 0.124, 0.094
ID 878-117: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.564, -6.637, 0.078, 0.090
ID 879-118: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.661, -6.636, 0.101, 0.087
ID 880-125: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.703, -6.621, 0.100, 0.087 92.099,  0.087, 24.618, -41.6, 32.0s
ID 881-127: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.788, -6.764, 0.106, 0.094 92.849,  0.072, 25.021, -42.0, 6.5s
ID 882-131: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.720, -6.733, 0.074, 0.067 100.000, -1.499, 67.359, -55.7, 9.2s
ID 883-135: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.731, -6.735, 0.084, 0.088 93.139,  0.066, 25.177, -42.2, 5.6s
ID 884-137: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.755, -6.647, 0.138, 0.085 90.927,  0.110, 23.996, -41.0, 10.3s
ID 885-138: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.786, -6.727, 0.085, 0.091 81.729,  0.281, 19.386, -36.1, 13.5s
ID 886-142: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.739, -6.593, 0.106, 0.083 89.164,  0.144, 23.074, -40.1, 10.3s
ID 887-155: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.647, -6.482, 0.107, 0.068
ID 888-157: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.787, -6.743, 0.104, 0.032 85.594,  0.211, 21.264, -38.2, 11.7s
ID 889-162: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.629, -6.667, 0.116, 0.080
ID 890-187: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.805, -6.804, 0.086, 0.079 83.081,  0.257, 20.033, -36.9, 9.1s
ID 891-192: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.618, -6.741, 0.092, 0.083
ID 892-193: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.765, -6.792, 0.105, 0.093 86.338,  0.197, 21.635, -38.6, 31.3s
  Refinement failed; continuing search without refined metrics.
ID 893-210: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.709, -6.807, 0.095, 0.078 [refine-failed]
ID 894-213: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.754, -6.735, 0.106, 0.094 75.425,  0.387, 16.511, -32.9, 20.8s
ID 895-216: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.582, -6.612, 0.137, 0.095
ID 896-219: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.740, -6.735, 0.059, 0.073 75.787,  0.382, 16.670, -33.1, 15.8s
ID 897-226: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.720, -6.833, 0.106, 0.077 91.530,  0.098, 24.315, -41.3, 6.4s
ID 898-227: * 36  21   55 Pbam           4.76 4h 4h 4h 4h 4h 4g 4g 4g 4g ,  vol=359.4 Å³ 0.690, -6.697, 0.060, 0.077

[Pair 13/14] vol=549.7 Å³, spg=62, dims=  13.813     2.369    16.798: 6 WP choices.
WP #1: spg=62, count=1, dof=22, n_wps=10, wyckoff=[['8d', '8d'], ['4c', '4c', '4c', '4c'], ['4c', '4c', '4c', '4c']]
WP #2: spg=62, count=1, dof=22, n_wps=10, wyckoff=[['4c', '4c', '4c', '4c'], ['8d', '8d'], ['4c', '4c', '4c', '4c']]
ID 899-194: * 48  25   62 Pnma           4.15 4c 4c 4c 4c 8d 8d 4c 4c 4c 4c ,  vol=549.7 Å³ 0.342, -3.157, 0.250, 0.138
ID 900-270: * 48  25   62 Pnma           4.15 4c 4c 4c 4c 8d 8d 4c 4c 4c 4c ,  vol=549.7 Å³ 0.583, -3.525, 0.053, 0.195
WP #3: spg=62, count=1, dof=22, n_wps=10, wyckoff=[['4c', '4c', '4c', '4c'], ['4c', '4c', '4c', '4c'], ['8d', '8d']]
WP #4: spg=62, count=1, dof=20, n_wps=8, wyckoff=[['8d', '4c', '4c'], ['8d', '8d'], ['8d', '4c', '4c']]
WP #5: spg=62, count=1, dof=20, n_wps=8, wyckoff=[['8d', '4c', '4c'], ['8d', '4c', '4c'], ['8d', '8d']]
WP #6: spg=62, count=1, dof=20, n_wps=8, wyckoff=[['8d', '8d'], ['8d', '4c', '4c'], ['8d', '4c', '4c']]

[Pair 14/14] vol=549.7 Å³, spg=62, dims=  16.798     2.369    13.813: 6 WP choices.
WP #1: spg=62, count=1, dof=22, n_wps=10, wyckoff=[['8d', '8d'], ['4c', '4c', '4c', '4c'], ['4c', '4c', '4c', '4c']]
WP #2: spg=62, count=1, dof=22, n_wps=10, wyckoff=[['4c', '4c', '4c', '4c'], ['8d', '8d'], ['4c', '4c', '4c', '4c']]
ID 901-84: * 48  25   62 Pnma           4.15 4c 4c 4c 4c 8d 8d 4c 4c 4c 4c ,  vol=549.7 Å³ 0.429, -3.706, 0.117, 0.337
ID 902-125: * 48  25   62 Pnma           4.15 4c 4c 4c 4c 8d 8d 4c 4c 4c 4c ,  vol=549.7 Å³ 0.514, -3.446, 0.125, 0.355
ID 903-158: * 48  25   62 Pnma           4.15 4c 4c 4c 4c 8d 8d 4c 4c 4c 4c ,  vol=549.7 Å³ 0.447, -3.543, 0.237, 0.180
ID 904-224: * 48  25   62 Pnma           4.15 4c 4c 4c 4c 8d 8d 4c 4c 4c 4c ,  vol=549.7 Å³ 0.467, -3.658, 0.126, 0.121
ID 905-244: * 48  25   62 Pnma           4.15 4c 4c 4c 4c 8d 8d 4c 4c 4c 4c ,  vol=549.7 Å³ 0.554, -3.495, 0.198, 0.324
WP #3: spg=62, count=1, dof=22, n_wps=10, wyckoff=[['4c', '4c', '4c', '4c'], ['4c', '4c', '4c', '4c'], ['8d', '8d']]
WP #4: spg=62, count=1, dof=20, n_wps=8, wyckoff=[['8d', '4c', '4c'], ['8d', '8d'], ['8d', '4c', '4c']]
WP #5: spg=62, count=1, dof=20, n_wps=8, wyckoff=[['8d', '4c', '4c'], ['8d', '4c', '4c'], ['8d', '8d']]
WP #6: spg=62, count=1, dof=20, n_wps=8, wyckoff=[['8d', '8d'], ['8d', '4c', '4c'], ['8d', '4c', '4c']]
Reached max attempt (10000); stopping further generation.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 25m 36.8s
  2) Structure inference: 29h 21m 56.5s
  Total: 29h 47m 33.3s
No acceptance; return best result in spg=10
Best inferred-SG score observed: -36.6176