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B4Ta3Ti_25
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB4Ta3Ti
Crystal Systemorthorhombic
Input SG25
Solved SG73
R20.2374
Chi222.2432
Rwp/Wr85.9254
Statusbest_result
Valid Structures251
Candidates24
Total Time4h 48m 32.7s
Search Details
Phase 1 SGs94
Phase 2 Pairs24
Refined Structures76
Refine Failures1
More than one attempt reached and Stop further generation.
Log Preview
[Pair 13/24] vol=717.2 ų, spg=61, dims= 17.380 6.286 6.565: 1 WP choices. WP #1: spg=61, count=1, dof=24, n_wps=8, wyckoff=[['8c', '8c', '8c', '8c'], ['8c', '8c', '8c'], ['8c']] ID 195-1: * 64 27 61 Pbca 11.74 8c 8c 8c 8c 8c 8c 8c 8c , vol=717.2 ų 0.554, -9.209, 0.079, 0.056 [Pair 14/24] vol=717.2 ų, spg=39, dims= 17.380 6.286 6.565: 1 WP choices. WP #1: spg=39, count=2, dof=24, n_wps=11, wyckoff=[['8d', '8d', '8d', '8d'], ['8d', '4c', '4c', '4a', '4a'], ['4c', '4b']] [Pair 15/24] vol=717.2 ų, spg=39, dims= 6.286 6.565 17.380: 1 WP choices. WP #1: spg=39, count=2, dof=24, n_wps=11, wyckoff=[['8d', '8d', '8d', '8d'], ['8d', '4c', '4c', '4a', '4a'], ['4c', '4b']] ID 196-8: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.659, -8.571, 0.208, 0.067 ID 197-11: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.675, -8.840, 0.142, 0.080 ID 198-12: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.734, -8.692, 0.136, 0.092 ID 199-14: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.759, -8.644, 0.160, 0.087 ID 200-18: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.565, -8.714, 0.166, 0.099 ID 201-22: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.645, -8.484, 0.214, 0.069 ID 202-24: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.584, -8.424, 0.186, 0.099 ID 203-54: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.655, -8.625, 0.141, 0.090 ID 204-59: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.612, -8.578, 0.191, 0.047 ID 205-60: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.650, -8.697, 0.188, 0.064 ID 206-68: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.630, -8.779, 0.161, 0.081 ID 207-69: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.606, -8.805, 0.109, 0.048 ID 208-75: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.743, -8.535, 0.188, 0.092 ID 209-78: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.653, -8.659, 0.194, 0.090 ID 210-88: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.670, -8.773, 0.128, 0.075 ID 211-91: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.558, -8.502, 0.186, 0.080 ID 212-94: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.652, -8.602, 0.163, 0.080 ID 213-102: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.653, -8.578, 0.205, 0.092 ID 214-110: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.627, -8.656, 0.148, 0.096 ID 215-117: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.740, -8.662, 0.166, 0.093 ID 216-120: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.718, -8.611, 0.166, 0.090 ID 217-122: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.682, -8.694, 0.127, 0.064 ID 218-125: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.822, -8.623, 0.148, 0.091 72.420, 0.458, 15.801, -31.4, 13.5s ID 219-127: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.602, -8.703, 0.169, 0.095 ID 220-141: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.587, -8.562, 0.193, 0.053 ID 221-145: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.658, -8.700, 0.126, 0.080 ID 222-158: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.644, -8.791, 0.165, 0.084 ID 223-163: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.597, -8.445, 0.208, 0.093 ID 224-172: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.640, -8.565, 0.177, 0.097 ID 225-182: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.490, -8.437, 0.244, 0.099 ID 226-185: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.845, -8.697, 0.159, 0.040 67.507, 0.529, 13.729, -29.0, 13.8s ID 227-188: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.564, -8.632, 0.225, 0.072 ID 228-209: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.687, -8.486, 0.225, 0.078 ID 229-211: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.669, -8.679, 0.173, 0.074 ID 230-212: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.683, -8.892, 0.124, 0.093 ID 231-223: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.699, -8.622, 0.155, 0.081 ID 232-225: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.585, -8.244, 0.260, 0.072 ID 233-255: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.683, -8.390, 0.205, 0.097 ID 234-257: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.606, -8.694, 0.181, 0.076 ID 235-259: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.614, -8.609, 0.140, 0.096 ID 236-260: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.699, -8.765, 0.157, 0.078 ID 237-262: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.735, -8.738, 0.155, 0.071 81.890, 0.307, 20.203, -36.3, 24.0s ID 238-264: * 64 27 39 Aem2 11.74 8d 8d 8d 8d 8d 4c 4c 4a 4a 4c 4b , vol=717.2 ų 0.644, -8.637, 0.144, 0.076 [Pair 16/24] vol=1434.3 ų, spg=66, dims= 6.565 12.571 17.380: 1 WP choices. WP #1: spg=66, count=1, dof=23, n_wps=13, wyckoff=[['16m', '16m', '16m', '8l', '8l'], ['8l', '8k', '8k', '8j', '8i', '8g'], ['8l', '8h']] ID 239-6: *128 26 66 Cccm 11.74 16m 16m 16m 8l 8l 8l 8k 8k 8j 8i 8g 8l 8h , vol=1434.3 ų 0.453, -8.894, 0.141, 0.093 Refinement failed; continuing search without refined metrics. ID 240-73: *128 26 66 Cccm 11.74 16m 16m 16m 8l 8l 8l 8k 8k 8j 8i 8g 8l 8h , vol=1434.3 ų 0.753, -8.884, 0.132, 0.210 [refine-failed] ID 241-181: *128 26 66 Cccm 11.74 16m 16m 16m 8l 8l 8l 8k 8k 8j 8i 8g 8l 8h , vol=1434.3 ų 0.570, -8.964, 0.135, 0.081 ID 242-185: *128 26 66 Cccm 11.74 16m 16m 16m 8l 8l 8l 8k 8k 8j 8i 8g 8l 8h , vol=1434.3 ų 0.737, -8.752, 0.173, 0.061 86.228, 0.232, 22.400, -38.6, 56.8s ID 243-197: *128 26 66 Cccm 11.74 16m 16m 16m 8l 8l 8l 8k 8k 8j 8i 8g 8l 8h , vol=1434.3 ų 0.706, -8.576, 0.200, 0.087 ID 244-229: *128 26 66 Cccm 11.74 16m 16m 16m 8l 8l 8l 8k 8k 8j 8i 8g 8l 8h , vol=1434.3 ų 0.518, -8.916, 0.126, 0.049 [Pair 17/24] vol=1434.3 ų, spg=66, dims= 12.571 6.565 17.380: 1 WP choices. WP #1: spg=66, count=1, dof=23, n_wps=13, wyckoff=[['16m', '16m', '16m', '8l', '8l'], ['8l', '8k', '8k', '8j', '8i', '8g'], ['8l', '8h']] ID 245-10: *128 26 66 Cccm 11.74 16m 16m 16m 8l 8l 8l 8k 8k 8j 8i 8g 8l 8h , vol=1434.3 ų 0.485, -8.961, 0.143, 0.091 ID 246-22: *128 26 66 Cccm 11.74 16m 16m 16m 8l 8l 8l 8k 8k 8j 8i 8g 8l 8h , vol=1434.3 ų 0.508, -8.869, 0.102, 0.068 ID 247-81: *128 26 66 Cccm 11.74 16m 16m 16m 8l 8l 8l 8k 8k 8j 8i 8g 8l 8h , vol=1434.3 ų 0.505, -8.950, 0.143, 0.086 ID 248-83: *128 26 66 Cccm 11.74 16m 16m 16m 8l 8l 8l 8k 8k 8j 8i 8g 8l 8h , vol=1434.3 ų 0.595, -8.983, 0.099, 0.063 ID 249-138: *128 26 66 Cccm 11.74 16m 16m 16m 8l 8l 8l 8k 8k 8j 8i 8g 8l 8h , vol=1434.3 ų 0.578, -8.551, 0.187, 0.082 ID 250-145: *128 26 66 Cccm 11.74 16m 16m 16m 8l 8l 8l 8k 8k 8j 8i 8g 8l 8h , vol=1434.3 ų 0.622, -8.716, 0.136, 0.089 ID 251-197: *128 26 66 Cccm 11.74 16m 16m 16m 8l 8l 8l 8k 8k 8j 8i 8g 8l 8h , vol=1434.3 ų 0.577, -8.425, 0.215, 0.090 [Pair 18/24] vol=1434.3 ų, spg=66, dims= 6.565 17.380 12.571: 1 WP choices. WP #1: spg=66, count=1, dof=23, n_wps=13, wyckoff=[['16m', '16m', '16m', '8l', '8l'], ['8l', '8k', '8k', '8j', '8i', '8g'], ['8l', '8h']] [Pair 19/24] vol=1434.3 ų, spg=66, dims= 17.380 6.565 12.571: 1 WP choices. WP #1: spg=66, count=1, dof=23, n_wps=13, wyckoff=[['16m', '16m', '16m', '8l', '8l'], ['8l', '8k', '8k', '8j', '8i', '8g'], ['8l', '8h']] [Pair 20/24] vol=1434.3 ų, spg=66, dims= 12.571 17.380 6.565: 1 WP choices. WP #1: spg=66, count=1, dof=23, n_wps=13, wyckoff=[['16m', '16m', '16m', '8l', '8l'], ['8l', '8k', '8k', '8j', '8i', '8g'], ['8l', '8h']] [Pair 21/24] vol=1434.3 ų, spg=66, dims= 17.380 12.571 6.565: 1 WP choices. WP #1: spg=66, count=1, dof=23, n_wps=13, wyckoff=[['16m', '16m', '16m', '8l', '8l'], ['8l', '8k', '8k', '8j', '8i', '8g'], ['8l', '8h']] [Pair 22/24] vol=1435.3 ų, spg=66, dims= 6.285 6.567 34.777: 1 WP choices. WP #1: spg=66, count=1, dof=23, n_wps=13, wyckoff=[['16m', '16m', '16m', '8l', '8l'], ['8l', '8k', '8k', '8j', '8i', '8g'], ['8l', '8h']] [Pair 23/24] vol=1435.3 ų, spg=66, dims= 6.285 34.777 6.567: 1 WP choices. WP #1: spg=66, count=1, dof=23, n_wps=13, wyckoff=[['16m', '16m', '16m', '8l', '8l'], ['8l', '8k', '8k', '8j', '8i', '8g'], ['8l', '8h']] [Pair 24/24] vol=1435.3 ų, spg=66, dims= 34.777 6.285 6.567: 1 WP choices. WP #1: spg=66, count=1, dof=23, n_wps=13, wyckoff=[['16m', '16m', '16m', '8l', '8l'], ['8l', '8k', '8k', '8j', '8i', '8g'], ['8l', '8h']] More than one attempt reached and Stop further generation. Timing breakdown: 1) SPG + cell inference: 2m 55.7s 2) Structure inference: 4h 45m 37.0s Total: 4h 48m 32.7s No acceptance; return best result in spg=73 Best inferred-SG score observed: -29.3094