Back to search page
Ni3Si5Sm2_72
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaNi3Si5Sm2
Crystal Systemorthorhombic
Input SG72
Solved SG72
R20.9987
Chi20.0254
Rwp/Wr3.5355
Statusaccepted
Valid Structures64
Candidates50
Total Time47m 18.0s
Search Details
Phase 1 SGs57
Phase 2 Pairs32
Refined Structures23
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
31 3 15 617.5 0.0222 364 6 0.410 11.145 11.265 5.697 59.710 32 5 12 617.5 0.0222 707 6 0.571 11.145 11.265 5.697 59.710 [Pair 1/32] vol=620.2 ų, spg=71, dims= 11.294 9.620 5.708: 1 WP choices. WP #1: spg=71, count=1, dof=8, n_wps=6, wyckoff=[['8k', '4i'], ['8l', '8l', '4e'], ['8m']] ID 1-37: * 40 11 71 Immm 6.61 8k 4i 8l 8l 4e 8m , vol=620.2 ų 0.610, -4.493, 0.235, 0.083 ID 2-55: * 40 11 71 Immm 6.61 8k 4i 8l 8l 4e 8m , vol=620.2 ų 0.555, -3.859, 0.135, 0.233 [Pair 2/32] vol=620.2 ų, spg=71, dims= 9.620 11.294 5.708: 1 WP choices. WP #1: spg=71, count=1, dof=8, n_wps=6, wyckoff=[['8k', '4i'], ['8l', '8l', '4e'], ['8m']] ID 3-29: * 40 11 71 Immm 6.61 8k 4i 8l 8l 4e 8m , vol=620.2 ų 0.648, -4.773, 0.211, 0.097 ID 4-37: * 40 11 71 Immm 6.61 8k 4i 8l 8l 4e 8m , vol=620.2 ų 0.640, -4.696, 0.220, 0.085 [Pair 3/32] vol=620.2 ų, spg=71, dims= 11.294 5.708 9.620: 1 WP choices. WP #1: spg=71, count=1, dof=8, n_wps=6, wyckoff=[['8k', '4i'], ['8l', '8l', '4e'], ['8m']] ID 5-32: * 40 11 71 Immm 6.61 8k 4i 8l 8l 4e 8m , vol=620.2 ų 0.511, -3.802, 0.270, 0.072 ID 6-38: * 40 11 71 Immm 6.61 8k 4i 8l 8l 4e 8m , vol=620.2 ų 0.547, -4.202, 0.255, 0.058 [Pair 4/32] vol=620.2 ų, spg=71, dims= 5.708 11.294 9.620: 1 WP choices. WP #1: spg=71, count=1, dof=8, n_wps=6, wyckoff=[['8k', '4i'], ['8l', '8l', '4e'], ['8m']] ID 7-29: * 40 11 71 Immm 6.61 8k 4i 8l 8l 4e 8m , vol=620.2 ų 0.682, -5.190, 0.189, 0.096 ID 8-31: * 40 11 71 Immm 6.61 8k 4i 8l 8l 4e 8m , vol=620.2 ų 0.683, -5.190, 0.190, 0.032 ID 9-38: * 40 11 71 Immm 6.61 8k 4i 8l 8l 4e 8m , vol=620.2 ų 0.682, -5.190, 0.189, 0.068 ID 10-59: * 40 11 71 Immm 6.61 8k 4i 8l 8l 4e 8m , vol=620.2 ų 0.682, -5.190, 0.189, 0.088 ID 11-62: * 40 11 71 Immm 6.61 8k 4i 8l 8l 4e 8m , vol=620.2 ų 0.684, -5.190, 0.190, 0.061 [Pair 5/32] vol=620.2 ų, spg=72, dims= 11.294 9.620 5.708: 1 WP choices. WP #1: spg=72, count=13, dof=7, n_wps=6, wyckoff=[['8j', '4a'], ['8j', '8g', '4b'], ['8j']] ID 12-5: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.639, -5.377, 0.129, 0.072 ID 13-8: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.540, -5.335, 0.154, 0.057 ID 14-9: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.474, -5.753, 0.038, 0.098 ID 15-10: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.496, -5.753, 0.040, 0.077 ID 16-11: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.539, -5.335, 0.154, 0.052 ID 17-14: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.575, -5.438, 0.121, 0.076 ID 18-16: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.640, -5.376, 0.132, 0.098 ID 19-20: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.414, -5.962, 0.022, 0.088 ID 20-22: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.453, -5.753, 0.037, 0.083 ID 21-25: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.693, -5.126, 0.153, 0.081 ID 22-26: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.634, -5.619, 0.130, 0.088 ID 23-29: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.641, -5.377, 0.131, 0.078 ID 24-31: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.672, -5.297, 0.154, 0.097 ID 25-36: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.600, -5.248, 0.186, 0.060 ID 26-38: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.465, -5.753, 0.038, 0.093 ID 27-40: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.426, -5.961, 0.021, 0.092 ID 28-41: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.766, -5.436, 0.136, 0.079 ID 29-44: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.470, -5.753, 0.038, 0.084 ID 30-48: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.574, -5.438, 0.121, 0.112 ID 31-51: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.438, -5.752, 0.035, 0.077 ID 32-52: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.473, -5.753, 0.038, 0.099 ID 33-55: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.482, -5.753, 0.039, 0.095 ID 34-58: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.494, -5.752, 0.040, 0.091 ID 35-59: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.394, -5.962, 0.021, 0.072 ID 36-63: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.454, -5.753, 0.037, 0.082 ID 37-66: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.411, -5.962, 0.021, 0.087 ID 38-69: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.542, -5.335, 0.154, 0.078 [Pair 6/32] vol=620.2 ų, spg=72, dims= 9.620 11.294 5.708: 1 WP choices. WP #1: spg=72, count=13, dof=7, n_wps=6, wyckoff=[['8j', '4a'], ['8j', '8g', '4b'], ['8j']] ID 39-4: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.992, -6.178, 0.002, 0.066 3.536, 0.999, 0.025, 0.1, 11.4s [best-energy-ok] ID 40-9: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.982, -5.913, 0.036, 0.069 6.667, 0.995, 0.090, -1.2, 5.0s ID 41-14: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.680, -4.951, 0.205, 0.344 ID 42-15: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.983, -5.914, 0.036, 0.093 6.787, 0.995, 0.094, -1.2, 4.6s ID 43-19: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.992, -6.177, 0.003, 0.058 3.536, 0.999, 0.025, 0.1, 3.8s [best-energy-ok] ID 44-20: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.992, -6.178, 0.002, 0.064 3.536, 0.999, 0.025, 0.1, 3.8s [best-energy-ok] ID 45-26: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.992, -6.177, 0.002, 0.081 3.536, 0.999, 0.025, 0.1, 3.7s ID 46-29: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.992, -6.177, 0.002, 0.072 3.536, 0.999, 0.025, 0.1, 3.4s ID 47-33: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.982, -5.913, 0.037, 0.075 6.668, 0.995, 0.090, -1.2, 5.1s ID 48-36: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.984, -5.914, 0.036, 0.079 6.832, 0.995, 0.095, -1.3, 4.8s ID 49-38: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.984, -5.914, 0.036, 0.098 6.823, 0.995, 0.095, -1.3, 5.7s ID 50-40: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.982, -5.914, 0.036, 0.052 6.787, 0.995, 0.094, -1.2, 4.4s ID 51-43: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.992, -6.178, 0.002, 0.059 3.536, 0.999, 0.025, 0.1, 3.8s ID 52-44: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.983, -5.914, 0.036, 0.072 6.677, 0.995, 0.090, -1.2, 5.5s ID 53-51: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.982, -5.914, 0.037, 0.089 6.766, 0.995, 0.093, -1.2, 4.9s ID 54-52: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.984, -5.914, 0.036, 0.094 6.831, 0.995, 0.095, -1.3, 5.1s ID 55-54: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.992, -6.178, 0.002, 0.094 3.536, 0.999, 0.025, 0.1, 3.7s ID 56-55: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.982, -5.914, 0.037, 0.071 6.665, 0.995, 0.090, -1.2, 4.3s ID 57-58: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.983, -5.914, 0.037, 0.062 6.809, 0.995, 0.094, -1.2, 4.8s ID 58-59: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.984, -5.914, 0.036, 0.093 6.735, 0.995, 0.092, -1.2, 5.5s ID 59-60: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.464, 5.776, 0.198, 0.243 ID 60-62: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.991, -6.177, 0.002, 0.087 3.536, 0.999, 0.025, 0.1, 3.8s ID 61-63: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.983, -5.914, 0.037, 0.071 6.664, 0.995, 0.090, -1.2, 4.4s ID 62-64: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.982, -5.914, 0.037, 0.084 6.665, 0.995, 0.090, -1.2, 4.8s ID 63-69: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.665, -4.915, 0.213, 0.085 ID 64-70: * 40 10 72 Ibam 6.61 8j 4a 8j 8g 4b 8j , vol=620.2 ų 0.992, -6.178, 0.002, 0.085 3.535, 0.999, 0.025, 0.1, 3.6s [best-energy-ok] Metrics: Wr=3.5355, R2=0.9987, Chi2=0.0254, score=0.0788, accepted=True, E=-6.1778, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.5355, R2=0.9987, Chi2=0.0254 Best structure saved to 0510/cifs/Match_Ni3Si5Sm2_72.cif Accepted solution: spg=72, Wr=3.5355, R2=0.9987, Chi2=0.0254, score=0.0788, E=-6.1778, dE=0.0001, Good fit found early: spg=72, R2=0.9987, Chi2=0.0254, dE_global=0.0001. Stopping search after pair 6/32 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 10.1s 2) Structure inference: 34m 07.9s Total: 47m 18.0s Best solution: spg=72, Wr=3.5355, R2=0.9987, Chi2=0.0254, score=0.0788, E=-6.1778, dE=0.0001, Return best result in spg=72. Best inferred-SG score observed: 0.0788