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Lu7Rh2Te2_44

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaLu7Rh2Te2
Crystal Systemorthorhombic
Input SG44
Solved SG44
R20.9986
Chi20.0242
Rwp/Wr3.6977
Statusaccepted
Valid Structures267
Candidates73
Total Time2h 51m 43.5s
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Search Details

Phase 1 SGs39
Phase 2 Pairs35
Refined Structures96
Refine Failures7
Reached maximum structure limit and Stop further generation.
Log Preview

ID 195-9: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.259, 0.302, 0.239, 0.439
ID 196-29: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.411, -0.265, 0.145, 0.043
ID 197-30: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.368, -1.244, 0.219, 0.091
ID 198-31: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.373, -1.245, 0.216, 0.069
ID 199-55: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.196, -1.635, 0.270, 0.072
ID 200-60: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.196, -1.635, 0.268, 0.089
ID 201-75: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.196, -1.635, 0.270, 0.093
WP #2: spg=44, count=2, dof=11, n_wps=7, wyckoff=[['4d', '4d', '4d', '2b'], ['2b', '2a'], ['4d']]
ID 202-30: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 2b 2a 4d ,  vol=558.3 Å³ 0.379, -2.059, 0.257, 0.098
ID 203-37: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 2b 2a 4d ,  vol=558.3 Å³ 0.223, -1.959, 0.188, 0.089
ID 204-47: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 2b 2a 4d ,  vol=558.3 Å³ 0.240, -1.741, 0.277, 0.081
ID 205-51: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 2b 2a 4d ,  vol=558.3 Å³ 0.277, -2.033, 0.173, 0.070
ID 206-53: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 2b 2a 4d ,  vol=558.3 Å³ 0.148, 6.312, 0.041, 0.090
ID 207-62: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 2b 2a 4d ,  vol=558.3 Å³ 0.426, -1.905, 0.235, 0.086
ID 208-68: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 2b 2a 4d ,  vol=558.3 Å³ 0.223, -1.961, 0.188, 0.080
ID 209-73: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 2b 2a 4d ,  vol=558.3 Å³ 0.235, -1.974, 0.190, 0.086
ID 210-78: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 2b 2a 4d ,  vol=558.3 Å³ 0.239, -2.108, 0.223, 0.079

[Pair 11/35] vol=558.3 Å³, spg=44, dims=   9.391     3.853    15.429: 2 WP choices.
WP #1: spg=44, count=2, dof=11, n_wps=7, wyckoff=[['4d', '4d', '4d', '2b'], ['4d'], ['2b', '2a']]
ID 211-57: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.187, 0.640, 0.231, 0.041
ID 212-97: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.288, -0.985, 0.288, 0.087
ID 213-104: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.225, 0.404, 0.157, 0.095
ID 214-113: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.256, -0.901, 0.173, 0.084
WP #2: spg=44, count=2, dof=11, n_wps=7, wyckoff=[['4d', '4d', '4d', '2b'], ['2b', '2a'], ['4d']]

[Pair 12/35] vol=558.8 Å³, spg=8, dims=  10.150    15.443     3.853    67.690: 1 WP choices.
WP #1: spg=8, count=1, dof=22, n_wps=11, wyckoff=[['2a', '2a', '2a', '2a', '2a', '2a', '2a'], ['2a', '2a'], ['2a', '2a']]

[Pair 13/35] vol=558.3 Å³, spg=44, dims=   3.853    15.429     9.391: 2 WP choices.
WP #1: spg=44, count=2, dof=11, n_wps=7, wyckoff=[['4d', '4d', '4d', '2b'], ['4d'], ['2b', '2a']]
ID 215-3: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.909, -5.277, 0.040, 0.070 75.843,  0.394, 10.169, -31.8, 3.0s
ID 216-4: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.949, -5.282, 0.025, 0.087  7.697,  0.994,  0.105, -1.6, 7.8s
ID 217-5: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.993, -5.677, 0.001, 0.096  3.698,  0.999,  0.024, 0.0, 3.6s [best-energy-ok]
ID 218-9: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.908, -5.133, 0.023, 0.082 54.405,  0.688,  5.233, -21.8, 3.5s
ID 219-10: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.740, -4.466, 0.001, 0.171
ID 220-14: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.721, -4.005, 0.001, 0.100
ID 221-19: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.872, -5.128, 0.039, 0.069 59.432,  0.628,  6.244, -24.1, 9.9s
ID 222-20: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.994, -5.677, 0.001, 0.089  3.748,  0.999,  0.025, -0.0, 3.4s
ID 223-24: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.782, -5.073, 0.066, 0.100 82.224,  0.287, 11.952, -34.8, 2.4s
ID 224-28: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.994, -5.677, 0.001, 0.089  3.698,  0.999,  0.024, 0.0, 4.0s [best-energy-ok]
ID 225-29: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.855, -4.971, 0.067, 0.083 71.096,  0.467,  8.936, -29.5, 16.9s
ID 226-30: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.993, -5.678, 0.001, 0.096  3.718,  0.999,  0.024, 0.0, 3.7s
ID 227-31: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.838, -4.260, 0.001, 0.063 25.845,  0.930,  1.181, -9.2, 19.5s
ID 228-37: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.935, -5.463, 0.024, 0.071 60.708,  0.612,  6.515, -24.7, 1.9s
ID 229-41: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.805, -5.227, 0.049, 0.095 71.010,  0.468,  8.914, -29.5, 7.0s
ID 230-42: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.812, -3.796, 0.026, 0.069 72.000,  0.454,  9.164, -30.0, 7.8s
ID 231-43: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.993, -5.678, 0.001, 0.084  3.749,  0.999,  0.025, -0.0, 3.2s
ID 232-47: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.947, -5.480, 0.021, 0.062 13.295,  0.981,  0.312, -3.9, 8.5s
ID 233-52: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.804, -5.128, 0.037, 0.088 62.029,  0.594,  6.802, -25.3, 5.4s
ID 234-54: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.824, -5.391, 0.025, 0.072 70.361,  0.478,  8.752, -29.2, 1.7s
ID 235-55: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.931, -5.528, 0.004, 0.082 60.330,  0.616,  6.434, -24.5, 1.9s
ID 236-58: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.955, -5.427, 0.014, 0.433 55.622,  0.674,  5.469, -22.3, 2.6s
ID 237-59: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.787, -4.285, 0.035, 0.093 70.834,  0.471,  8.870, -29.4, 55.1s
ID 238-62: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.993, -5.678, 0.001, 0.059  3.698,  0.999,  0.024, 0.0, 3.2s
ID 239-63: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.802, -5.022, 0.043, 0.074 69.552,  0.490,  8.552, -28.8, 16.8s
ID 240-69: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.802, -4.283, 0.021, 0.145 56.079,  0.669,  5.560, -22.5, 46.1s
ID 241-70: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.757, -4.404, 0.052, 0.271
ID 242-71: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.715, -4.545, 0.030, 0.075
ID 243-73: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.785, -5.475, 0.024, 0.056 68.421,  0.507,  8.276, -28.3, 1.8s
  Refinement failed; continuing search without refined metrics.
ID 244-75: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.851, -5.085, 0.056, 0.091 [refine-failed]
ID 245-76: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.993, -5.678, 0.001, 0.090  3.748,  0.999,  0.025, -0.0, 9.4s
ID 246-79: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.791, -5.039, 0.055, 0.075 79.797,  0.329, 11.257, -33.7, 9.5s
ID 247-81: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.642, -4.774, 0.073, 0.052
ID 248-83: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.936, -5.463, 0.024, 0.080 61.636,  0.600,  6.716, -25.1, 1.8s
ID 249-85: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.832, -4.888, 0.064, 0.090 64.335,  0.564,  7.317, -26.4, 21.9s
ID 250-88: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.846, -4.270, 0.038, 0.086 68.169,  0.510,  8.215, -28.1, 17.9s
ID 251-90: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.803, -5.203, 0.027, 0.098 64.697,  0.559,  7.400, -26.5, 49.1s
ID 252-94: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.763, -4.396, 0.024, 0.112
ID 253-95: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.873, -5.225, 0.045, 0.098 60.666,  0.612,  6.506, -24.6, 3.7s
ID 254-97: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.906, -5.305, 0.038, 0.125 62.434,  0.589,  6.891, -25.5, 19.6s
ID 255-99: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.853, -4.044, 0.024, 0.090 77.696,  0.364, 10.672, -32.7, 3.5s
ID 256-101: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.871, -5.200, 0.023, 0.389 56.258,  0.666,  5.595, -22.6, 43.6s
ID 257-102: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.993, -5.677, 0.001, 0.084  3.747,  0.999,  0.025, -0.0, 3.7s
ID 258-104: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.932, -5.581, 0.005, 0.088 62.042,  0.594,  6.805, -25.3, 1.6s
ID 259-106: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.930, -5.528, 0.004, 0.082 61.243,  0.605,  6.631, -24.9, 1.5s
ID 260-107: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.930, -5.528, 0.004, 0.089 60.889,  0.609,  6.554, -24.8, 1.6s
ID 261-108: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.840, -4.930, 0.066, 0.066 76.908,  0.377, 10.456, -32.3, 15.7s
ID 262-113: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.923, -5.388, 0.026, 0.065 57.775,  0.648,  5.901, -23.3, 57.4s
ID 263-115: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.934, -5.528, 0.004, 0.077 59.626,  0.625,  6.285, -24.2, 1.7s
ID 264-116: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.596, -3.986, 0.022, 0.098
ID 265-118: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.806, -5.227, 0.049, 0.071 69.359,  0.493,  8.505, -28.7, 11.0s
ID 266-119: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.733, -4.307, 0.003, 0.095
ID 267-120: * 22  14   44 Imm2          10.03 4d 4d 4d 2b 4d 2b 2a ,  vol=558.3 Å³ 0.949, -5.282, 0.024, 0.087 10.817,  0.988,  0.207, -2.9, 6.7s
Metrics: Wr=3.6977, R2=0.9986, Chi2=0.0242, score=0.0139, accepted=True, E=-5.6775, dE=0.0004
Early stop: excellent solution found.

Final refinement results: Wr=3.6977, R2=0.9986, Chi2=0.0242
Best structure saved to 0510/cifs/Match_Lu7Rh2Te2_44.cif
Accepted solution: spg=44, Wr=3.6977, R2=0.9986, Chi2=0.0242, score=0.0139, E=-5.6775, dE=0.0004, 
Good fit found early: spg=44, R2=0.9986, Chi2=0.0242, dE_global=0.0004. Stopping search after pair 13/35 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 5m 54.7s
  2) Structure inference: 2h 45m 48.9s
  Total: 2h 51m 43.5s
Best solution: spg=44, Wr=3.6977, R2=0.9986, Chi2=0.0242, score=0.0139, E=-5.6775, dE=0.0004, 
Return best result in spg=44.
Best inferred-SG score observed: 0.0139