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Cu4Ho3Si4_71
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCu4Ho3Si4
Crystal Systemorthorhombic
Input SG71
Solved SG44
R20.9987
Chi20.0254
Rwp/Wr3.5134
Statusaccepted
Valid Structures166
Candidates62
Total Time1h 40m 24.1s
Search Details
Phase 1 SGs51
Phase 2 Pairs16
Refined Structures39
Refine Failures8
Reached maximum structure limit and Stop further generation.
Log Preview
ID 93-49: * 22 11 12 C2/m 7.76 4h 4g 4i 2c 8j , vol=368.4 ų 0.656, -4.699, 0.006, 0.090 ID 94-51: * 22 11 12 C2/m 7.76 4h 4g 4i 2c 8j , vol=368.4 ų 0.574, -2.295, 0.030, 0.444 ID 95-55: * 22 11 12 C2/m 7.76 4h 4g 4i 2c 8j , vol=368.4 ų 0.674, -4.701, 0.010, 0.083 ID 96-59: * 22 11 12 C2/m 7.76 4h 4g 4i 2c 8j , vol=368.4 ų 0.702, -4.700, 0.011, 0.067 78.195, 0.362, 12.560, -33.2, 51.3s [best-energy-ok] Metrics: Wr=78.1945, R2=0.3618, Chi2=12.5597, score=-33.2471, accepted=False, E=-4.7000, dE=0.0011 Final refinement results: Wr=78.1945, R2=0.3618, Chi2=12.5597 Best structure saved to 0510/cifs/Match_Cu4Ho3Si4_12.cif WP #3: spg=12, count=3, dof=8, n_wps=5, wyckoff=[['8j'], ['4i', '2b'], ['4i', '4h']] ID 97-10: * 22 12 12 C2/m 7.76 8j 4i 2b 4i 4h , vol=368.4 ų 0.504, -3.620, 0.176, 0.130 ID 98-11: * 22 12 12 C2/m 7.76 8j 4i 2b 4i 4h , vol=368.4 ų 0.542, -3.284, 0.201, 0.049 ID 99-12: * 22 12 12 C2/m 7.76 8j 4i 2b 4i 4h , vol=368.4 ų 0.466, -3.596, 0.155, 0.095 ID 100-17: * 22 12 12 C2/m 7.76 8j 4i 2b 4i 4h , vol=368.4 ų 0.492, -3.450, 0.153, 0.068 ID 101-19: * 22 12 12 C2/m 7.76 8j 4i 2b 4i 4h , vol=368.4 ų 0.543, -3.594, 0.176, 0.227 ID 102-20: * 22 12 12 C2/m 7.76 8j 4i 2b 4i 4h , vol=368.4 ų 0.602, -3.433, 0.146, 0.090 ID 103-29: * 22 12 12 C2/m 7.76 8j 4i 2b 4i 4h , vol=368.4 ų 0.526, -3.302, 0.204, 0.078 ID 104-31: * 22 12 12 C2/m 7.76 8j 4i 2b 4i 4h , vol=368.4 ų 0.498, -3.449, 0.146, 0.075 ID 105-39: * 22 12 12 C2/m 7.76 8j 4i 2b 4i 4h , vol=368.4 ų 0.619, -3.492, 0.159, 0.042 ID 106-41: * 22 12 12 C2/m 7.76 8j 4i 2b 4i 4h , vol=368.4 ų 0.616, -3.491, 0.161, 0.078 ID 107-45: * 22 12 12 C2/m 7.76 8j 4i 2b 4i 4h , vol=368.4 ų 0.616, -3.489, 0.160, 0.072 ID 108-49: * 22 12 12 C2/m 7.76 8j 4i 2b 4i 4h , vol=368.4 ų 0.418, -3.525, 0.131, 0.097 ID 109-50: * 22 12 12 C2/m 7.76 8j 4i 2b 4i 4h , vol=368.4 ų 0.509, -3.614, 0.176, 0.131 ID 110-58: * 22 12 12 C2/m 7.76 8j 4i 2b 4i 4h , vol=368.4 ų 0.632, -3.454, 0.185, 0.057 WP #4: spg=12, count=3, dof=8, n_wps=5, wyckoff=[['4i', '4h'], ['4i', '2b'], ['8j']] ID 111-2: * 22 12 12 C2/m 7.76 4i 4h 4i 2b 8j , vol=368.4 ų 0.447, -3.650, 0.129, 0.082 ID 112-3: * 22 12 12 C2/m 7.76 4i 4h 4i 2b 8j , vol=368.4 ų 0.426, -3.810, 0.096, 0.058 ID 113-6: * 22 12 12 C2/m 7.76 4i 4h 4i 2b 8j , vol=368.4 ų 0.524, -3.677, 0.174, 0.088 ID 114-9: * 22 12 12 C2/m 7.76 4i 4h 4i 2b 8j , vol=368.4 ų 0.449, -3.649, 0.130, 0.070 ID 115-14: * 22 12 12 C2/m 7.76 4i 4h 4i 2b 8j , vol=368.4 ų 0.492, -3.613, 0.132, 0.088 ID 116-17: * 22 12 12 C2/m 7.76 4i 4h 4i 2b 8j , vol=368.4 ų 0.425, -3.811, 0.096, 0.071 ID 117-18: * 22 12 12 C2/m 7.76 4i 4h 4i 2b 8j , vol=368.4 ų 0.447, -3.649, 0.130, 0.088 ID 118-19: * 22 12 12 C2/m 7.76 4i 4h 4i 2b 8j , vol=368.4 ų 0.458, -3.719, 0.122, 0.090 ID 119-20: * 22 12 12 C2/m 7.76 4i 4h 4i 2b 8j , vol=368.4 ų 0.540, -3.539, 0.118, 0.340 ID 120-31: * 22 12 12 C2/m 7.76 4i 4h 4i 2b 8j , vol=368.4 ų 0.490, -3.797, 0.102, 0.092 ID 121-33: * 22 12 12 C2/m 7.76 4i 4h 4i 2b 8j , vol=368.4 ų 0.442, -3.688, 0.092, 0.074 ID 122-39: * 22 12 12 C2/m 7.76 4i 4h 4i 2b 8j , vol=368.4 ų 0.523, -3.678, 0.174, 0.065 ID 123-40: * 22 12 12 C2/m 7.76 4i 4h 4i 2b 8j , vol=368.4 ų 0.434, -3.601, 0.159, 0.069 ID 124-45: * 22 12 12 C2/m 7.76 4i 4h 4i 2b 8j , vol=368.4 ų 0.491, -3.798, 0.103, 0.088 ID 125-51: * 22 12 12 C2/m 7.76 4i 4h 4i 2b 8j , vol=368.4 ų 0.533, -3.572, 0.161, 0.059 ID 126-52: * 22 12 12 C2/m 7.76 4i 4h 4i 2b 8j , vol=368.4 ų 0.443, -3.613, 0.127, 0.085 ID 127-55: * 22 12 12 C2/m 7.76 4i 4h 4i 2b 8j , vol=368.4 ų 0.543, -3.614, 0.149, 0.231 ID 128-57: * 22 12 12 C2/m 7.76 4i 4h 4i 2b 8j , vol=368.4 ų 0.434, -3.600, 0.158, 0.057 ID 129-59: * 22 12 12 C2/m 7.76 4i 4h 4i 2b 8j , vol=368.4 ų 0.453, -3.706, 0.115, 0.079 WP #5: spg=12, count=2, dof=10, n_wps=6, wyckoff=[['4i', '4i'], ['4i', '2d'], ['4i', '4i']] [Pair 8/16] vol=368.1 ų, spg=44, dims= 4.125 13.659 6.533: 2 WP choices. WP #1: spg=44, count=1, dof=11, n_wps=7, wyckoff=[['4d', '4d'], ['4d', '2a'], ['4d', '2b', '2b']] ID 130-3: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.550, -4.983, 0.039, 0.065 ID 131-4: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.573, -4.694, 0.083, 0.095 ID 132-5: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.774, -4.820, 0.070, 0.091 70.288, 0.484, 10.148, -29.4, 29.7s ID 133-7: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.967, -5.250, 0.005, 0.097 8.651, 0.992, 0.154, -2.0, 3.0s [best-energy-ok] ID 134-9: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.543, -4.983, 0.036, 0.093 ID 135-14: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.866, -4.830, 0.053, 0.081 54.670, 0.688, 6.139, -22.1, 44.1s ID 136-19: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.457, -4.857, 0.045, 0.094 ID 137-20: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.788, -4.910, 0.050, 0.097 74.340, 0.423, 11.352, -31.4, 8.1s ID 138-24: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.552, -4.982, 0.040, 0.086 ID 139-26: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.699, -4.897, 0.040, 0.089 ID 140-29: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.966, -5.250, 0.005, 0.083 9.947, 0.990, 0.203, -2.5, 4.0s ID 141-30: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.616, -4.927, 0.035, 0.072 Refinement failed; continuing search without refined metrics. ID 142-31: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.846, -1.356, 0.046, 0.153 [refine-failed] ID 143-33: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.663, -4.830, 0.084, 0.063 ID 144-37: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.802, -4.786, 0.072, 0.097 67.993, 0.517, 9.496, -28.3, 17.2s ID 145-41: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.763, -4.894, 0.059, 0.079 76.237, 0.393, 11.939, -32.3, 8.3s ID 146-42: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.558, -4.981, 0.036, 0.099 ID 147-43: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.965, -5.250, 0.005, 0.094 7.567, 0.994, 0.118, -1.6, 4.1s [best-energy-ok] ID 148-47: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.549, -4.983, 0.039, 0.084 ID 149-48: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.988, -5.352, 0.003, 0.086 3.518, 0.999, 0.025, 0.1, 3.3s [best-energy-ok] ID 150-49: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.968, -5.246, 0.004, 0.299 7.473, 0.994, 0.115, -1.5, 4.7s ID 151-51: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.864, -4.897, 0.079, 0.079 57.885, 0.650, 6.883, -23.6, 2.4s ID 152-54: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.659, -4.830, 0.085, 0.097 ID 153-55: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.614, -4.928, 0.036, 0.079 ID 154-60: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.686, -4.805, 0.077, 0.099 ID 155-63: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.547, -4.983, 0.038, 0.084 ID 156-69: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.988, -5.352, 0.003, 0.085 3.518, 0.999, 0.025, 0.1, 3.1s [best-energy-ok] ID 157-71: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.966, -5.250, 0.004, 0.084 7.947, 0.993, 0.130, -1.7, 4.9s ID 158-73: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.966, -5.250, 0.004, 0.069 7.703, 0.994, 0.122, -1.6, 4.6s ID 159-75: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.538, -4.982, 0.037, 0.079 ID 160-76: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.967, -5.250, 0.005, 0.079 7.493, 0.994, 0.115, -1.5, 4.9s ID 161-79: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.551, -4.983, 0.039, 0.080 ID 162-83: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.442, -4.759, 0.074, 0.094 ID 163-85: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.550, -4.983, 0.039, 0.072 ID 164-88: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.988, -5.352, 0.003, 0.084 3.513, 0.999, 0.025, 0.1, 3.6s [best-energy-ok] ID 165-90: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.741, -4.890, 0.041, 0.085 74.624, 0.419, 11.439, -31.5, 4.7s ID 166-94: * 22 14 44 Imm2 7.77 4d 4d 4d 2a 4d 2b 2b , vol=368.1 ų 0.543, -4.739, 0.065, 0.100 Metrics: Wr=3.5134, R2=0.9987, Chi2=0.0254, score=0.0876, accepted=True, E=-5.3520, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=3.5134, R2=0.9987, Chi2=0.0254 Best structure saved to 0510/cifs/Match_Cu4Ho3Si4_44.cif Accepted solution: spg=44, Wr=3.5134, R2=0.9987, Chi2=0.0254, score=0.0876, E=-5.3520, dE=0.0002, Good fit found early: spg=44, R2=0.9987, Chi2=0.0254, dE_global=0.0002. Stopping search after pair 8/16 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 04.7s 2) Structure inference: 1h 32m 19.4s Total: 1h 40m 24.1s Best solution: spg=44, Wr=3.5134, R2=0.9987, Chi2=0.0254, score=0.0876, E=-5.3520, dE=0.0002, Return best result in spg=44. Best inferred-SG score observed: 0.0876