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HLi4N_88
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaHLi4N
Crystal Systemtetragonal
Input SG88
Solved SG88
R20.9863
Chi20.1149
Rwp/Wr10.3354
Statusaccepted
Valid Structures217
Candidates2883
Total Time3h 30m 29.4s
Search Details
Phase 1 SGs160
Phase 2 Pairs1355
Refined Structures213
Refine Failures4
Reached maximum structure limit and Stop further generation.
Log Preview
ID 157-27: * 6 9 25 Pmm2 0.85 1b 2h 2g 1c , vol=83.6 ų 0.462, -2.902, 0.008, 0.089 77.842, 0.225, 6.519, -32.1, 45.3s ID 158-29: * 6 9 25 Pmm2 0.85 1b 2h 2g 1c , vol=83.6 ų 0.440, -2.982, 0.021, 0.070 76.265, 0.256, 6.258, -31.4, 11.7s ID 159-30: * 6 9 25 Pmm2 0.85 1b 2h 2g 1c , vol=83.6 ų 0.462, -2.902, 0.008, 0.089 77.842, 0.225, 6.519, -32.1, 43.3s ID 160-31: * 6 9 25 Pmm2 0.85 1b 2h 2g 1c , vol=83.6 ų 0.440, -2.982, 0.020, 0.096 76.568, 0.250, 6.308, -31.5, 10.9s [Pair 32/1355] vol=83.6 ų, spg=25, dims= 2.154 5.652 6.869: 1 WP choices. WP #1: spg=25, count=1, dof=6, n_wps=4, wyckoff=[['1b'], ['2h', '2g'], ['1c']] ID 161-2: * 6 9 25 Pmm2 0.85 1b 2h 2g 1c , vol=83.6 ų 0.535, -0.695, 0.075, 0.099 80.547, 0.170, 6.980, -33.4, 1.4s ID 162-4: * 6 9 25 Pmm2 0.85 1b 2h 2g 1c , vol=83.6 ų 0.619, -2.668, 0.019, 0.066 74.562, 0.289, 5.982, -30.6, 2.7s ID 163-5: * 6 9 25 Pmm2 0.85 1b 2h 2g 1c , vol=83.6 ų 0.281, -3.170, 0.007, 0.079 88.309, 0.003, 8.390, -37.0, 2.0s [best-energy-ok] ID 164-6: * 6 9 25 Pmm2 0.85 1b 2h 2g 1c , vol=83.6 ų 0.281, -3.170, 0.007, 0.094 88.308, 0.003, 8.390, -37.0, 2.2s [best-energy-ok] ID 165-8: * 6 9 25 Pmm2 0.85 1b 2h 2g 1c , vol=83.6 ų 0.282, -3.170, 0.009, 0.081 88.311, 0.003, 8.391, -37.0, 2.1s ID 166-9: * 6 9 25 Pmm2 0.85 1b 2h 2g 1c , vol=83.6 ų 0.282, -3.171, 0.007, 0.059 88.309, 0.003, 8.390, -37.0, 2.5s ID 167-11: * 6 9 25 Pmm2 0.85 1b 2h 2g 1c , vol=83.6 ų 0.338, -3.099, 0.034, 0.098 89.656, -0.028, 8.648, -37.6, 21.1s ID 168-12: * 6 9 25 Pmm2 0.85 1b 2h 2g 1c , vol=83.6 ų 0.284, -3.171, 0.008, 0.058 88.312, 0.003, 8.391, -37.0, 2.0s ID 169-13: * 6 9 25 Pmm2 0.85 1b 2h 2g 1c , vol=83.6 ų 0.282, -3.170, 0.008, 0.088 88.312, 0.003, 8.391, -37.0, 2.1s ID 170-15: * 6 9 25 Pmm2 0.85 1b 2h 2g 1c , vol=83.6 ų 0.283, -3.167, 0.010, 0.374 88.311, 0.003, 8.391, -37.0, 2.0s ID 171-17: * 6 9 25 Pmm2 0.85 1b 2h 2g 1c , vol=83.6 ų 0.283, -3.170, 0.008, 0.078 88.310, 0.003, 8.391, -37.0, 2.4s ID 172-18: * 6 9 25 Pmm2 0.85 1b 2h 2g 1c , vol=83.6 ų 0.284, -3.170, 0.008, 0.156 88.311, 0.003, 8.391, -37.0, 2.2s ID 173-20: * 6 9 25 Pmm2 0.85 1b 2h 2g 1c , vol=83.6 ų 0.334, -3.100, 0.034, 0.074 83.423, 0.110, 7.488, -34.7, 41.9s ID 174-22: * 6 9 25 Pmm2 0.85 1b 2h 2g 1c , vol=83.6 ų 0.339, -3.100, 0.035, 0.089 79.688, 0.188, 6.832, -33.0, 28.2s ID 175-23: * 6 9 25 Pmm2 0.85 1b 2h 2g 1c , vol=83.6 ų 0.284, -3.170, 0.010, 0.083 88.316, 0.003, 8.392, -37.0, 2.2s ID 176-26: * 6 9 25 Pmm2 0.85 1b 2h 2g 1c , vol=83.6 ų 0.329, -3.100, 0.038, 0.101 89.741, -0.030, 8.665, -37.7, 21.1s ID 177-27: * 6 9 25 Pmm2 0.85 1b 2h 2g 1c , vol=83.6 ų 0.284, -3.169, 0.009, 0.134 88.314, 0.003, 8.391, -37.0, 2.2s ID 178-30: * 6 9 25 Pmm2 0.85 1b 2h 2g 1c , vol=83.6 ų 0.330, -3.102, 0.036, 0.065 76.333, 0.255, 6.269, -31.4, 13.9s ID 179-32: * 6 9 25 Pmm2 0.85 1b 2h 2g 1c , vol=83.6 ų 0.281, -3.170, 0.007, 0.077 88.308, 0.003, 8.390, -37.0, 2.2s ID 180-33: * 6 9 25 Pmm2 0.85 1b 2h 2g 1c , vol=83.6 ų 0.284, -3.169, 0.010, 0.147 88.319, 0.002, 8.392, -37.0, 2.0s Metrics: Wr=88.3080, R2=0.0027, Chi2=8.3903, score=-36.9972, accepted=False, E=-3.1704, dE=0.0644 Final refinement results: Wr=88.3080, R2=0.0027, Chi2=8.3903 Best structure saved to 0510/cifs/Match_HLi4N_25.cif [Pair 33/1355] vol=234.5 ų, spg=98, dims= 4.856 9.942: 1 WP choices. WP #1: spg=98, count=3, dof=3, n_wps=3, wyckoff=[['4b'], ['16g'], ['4a']] ID 181-2: * 24 5 98 I4122 1.21 4b 16g 4a , vol=234.5 ų 0.543, -3.360, 0.015, 0.066 32.193, 0.867, 1.115, -11.8, 4.2s [best-energy-ok] ID 182-3: * 24 5 98 I4122 1.21 4b 16g 4a , vol=234.5 ų 0.543, -3.360, 0.017, 0.039 31.834, 0.870, 1.090, -11.6, 5.2s [best-energy-ok] ID 183-4: * 24 5 98 I4122 1.21 4b 16g 4a , vol=234.5 ų 0.543, -3.360, 0.017, 0.039 31.464, 0.873, 1.065, -11.5, 13.7s [best-energy-ok] ID 184-5: * 24 5 98 I4122 1.21 4b 16g 4a , vol=234.5 ų 0.541, -3.360, 0.019, 0.073 34.117, 0.851, 1.252, -12.6, 4.7s ID 185-7: * 24 5 98 I4122 1.21 4b 16g 4a , vol=234.5 ų 0.543, -3.360, 0.015, 0.066 32.193, 0.867, 1.115, -11.8, 3.6s ID 186-8: * 24 5 98 I4122 1.21 4b 16g 4a , vol=234.5 ų 0.544, -3.359, 0.014, 0.079 32.162, 0.868, 1.113, -11.8, 4.2s ID 187-9: * 24 5 98 I4122 1.21 4b 16g 4a , vol=234.5 ų 0.544, -3.359, 0.014, 0.075 32.212, 0.867, 1.116, -11.8, 4.1s ID 188-12: * 24 5 98 I4122 1.21 4b 16g 4a , vol=234.5 ų 0.397, -2.861, 0.076, 0.058 51.400, 0.662, 2.842, -20.1, 1.4s ID 189-13: * 24 5 98 I4122 1.21 4b 16g 4a , vol=234.5 ų 0.397, -2.861, 0.077, 0.027 50.904, 0.669, 2.788, -19.9, 1.6s ID 190-14: * 24 5 98 I4122 1.21 4b 16g 4a , vol=234.5 ų 0.394, -2.861, 0.078, 0.080 50.726, 0.671, 2.768, -19.8, 2.3s ID 191-15: * 24 5 98 I4122 1.21 4b 16g 4a , vol=234.5 ų 0.544, -3.359, 0.014, 0.079 32.162, 0.868, 1.113, -11.8, 3.8s ID 192-16: * 24 5 98 I4122 1.21 4b 16g 4a , vol=234.5 ų 0.395, -2.861, 0.077, 0.054 50.807, 0.670, 2.777, -19.9, 1.5s Metrics: Wr=31.4636, R2=0.8734, Chi2=1.0651, score=-11.4883, accepted=False, E=-3.3600, dE=0.0000 Final refinement results: Wr=31.4636, R2=0.8734, Chi2=1.0651 Best structure saved to 0510/cifs/Match_HLi4N_98.cif [Pair 34/1355] vol=234.5 ų, spg=122, dims= 4.856 9.942: 1 WP choices. WP #1: spg=122, count=7, dof=3, n_wps=3, wyckoff=[['4b'], ['16e'], ['4a']] ID 193-2: * 24 5 122 I-42d 1.21 4b 16e 4a , vol=234.5 ų 0.543, -3.360, 0.015, 0.066 32.193, 0.867, 1.115, -11.8, 3.8s [best-energy-ok] ID 194-3: * 24 5 122 I-42d 1.21 4b 16e 4a , vol=234.5 ų 0.521, -3.323, 0.026, 0.237 31.105, 0.876, 1.041, -11.3, 4.2s [best-energy-ok] ID 195-4: * 24 5 122 I-42d 1.21 4b 16e 4a , vol=234.5 ų 0.521, -3.323, 0.026, 0.237 31.105, 0.876, 1.041, -11.3, 4.0s ID 196-5: * 24 5 122 I-42d 1.21 4b 16e 4a , vol=234.5 ų 0.541, -3.360, 0.019, 0.073 34.117, 0.851, 1.252, -12.6, 4.8s ID 197-7: * 24 5 122 I-42d 1.21 4b 16e 4a , vol=234.5 ų 0.543, -3.360, 0.015, 0.066 32.193, 0.867, 1.115, -11.8, 3.7s ID 198-8: * 24 5 122 I-42d 1.21 4b 16e 4a , vol=234.5 ų 0.544, -3.359, 0.014, 0.079 32.162, 0.868, 1.113, -11.8, 3.7s ID 199-9: * 24 5 122 I-42d 1.21 4b 16e 4a , vol=234.5 ų 0.544, -3.359, 0.014, 0.075 32.212, 0.867, 1.116, -11.8, 3.8s ID 200-11: * 24 5 122 I-42d 1.21 4b 16e 4a , vol=234.5 ų 0.521, -3.216, 0.060, 0.058 34.796, 0.845, 1.303, -12.9, 4.0s ID 201-12: * 24 5 122 I-42d 1.21 4b 16e 4a , vol=234.5 ų 0.397, -2.861, 0.076, 0.058 51.400, 0.662, 2.842, -20.1, 1.5s ID 202-13: * 24 5 122 I-42d 1.21 4b 16e 4a , vol=234.5 ų 0.397, -2.861, 0.077, 0.027 50.904, 0.669, 2.788, -19.9, 1.4s ID 203-14: * 24 5 122 I-42d 1.21 4b 16e 4a , vol=234.5 ų 0.394, -2.861, 0.078, 0.080 50.726, 0.671, 2.768, -19.8, 1.5s ID 204-15: * 24 5 122 I-42d 1.21 4b 16e 4a , vol=234.5 ų 0.544, -3.359, 0.014, 0.079 32.162, 0.868, 1.113, -11.8, 4.0s ID 205-16: * 24 5 122 I-42d 1.21 4b 16e 4a , vol=234.5 ų 0.395, -2.861, 0.077, 0.054 50.807, 0.670, 2.777, -19.9, 1.6s Metrics: Wr=31.1051, R2=0.8763, Chi2=1.0410, score=-11.3358, accepted=False, E=-3.3234, dE=0.0366 Final refinement results: Wr=31.1051, R2=0.8763, Chi2=1.0410 Best structure saved to 0510/cifs/Match_HLi4N_122.cif [Pair 35/1355] vol=234.5 ų, spg=88, dims= 4.856 9.942: 1 WP choices. WP #1: spg=88, count=50, dof=3, n_wps=3, wyckoff=[['4b'], ['16f'], ['4a']] ID 206-1: * 24 5 88 I41/a 1.21 4b 16f 4a , vol=234.5 ų 0.541, -3.360, 0.018, 0.071 29.632, 0.888, 0.945, -10.7, 2.9s [best-energy-ok] ID 207-3: * 24 5 88 I41/a 1.21 4b 16f 4a , vol=234.5 ų 0.544, -3.359, 0.014, 0.057 31.646, 0.872, 1.078, -11.6, 4.2s ID 208-4: * 24 5 88 I41/a 1.21 4b 16f 4a , vol=234.5 ų 0.397, -2.861, 0.076, 0.069 51.394, 0.662, 2.842, -20.1, 1.4s ID 209-6: * 24 5 88 I41/a 1.21 4b 16f 4a , vol=234.5 ų 0.398, -2.861, 0.079, 0.077 51.383, 0.662, 2.841, -20.1, 1.5s ID 210-7: * 24 5 88 I41/a 1.21 4b 16f 4a , vol=234.5 ų 0.494, -3.574, 0.004, 0.118 10.395, 0.986, 0.116, -2.7, 2.7s [best-energy-ok] ID 211-8: * 24 5 88 I41/a 1.21 4b 16f 4a , vol=234.5 ų 0.496, -3.569, 0.006, 0.140 10.339, 0.986, 0.115, -2.7, 3.5s [best-energy-ok] ID 212-10: * 24 5 88 I41/a 1.21 4b 16f 4a , vol=234.5 ų 0.398, -2.861, 0.079, 0.077 51.383, 0.662, 2.841, -20.1, 1.6s ID 213-11: * 24 5 88 I41/a 1.21 4b 16f 4a , vol=234.5 ų 0.541, -3.359, 0.019, 0.065 34.224, 0.850, 1.260, -12.7, 11.6s ID 214-12: * 24 5 88 I41/a 1.21 4b 16f 4a , vol=234.5 ų 0.495, -3.575, 0.004, 0.073 10.394, 0.986, 0.116, -2.7, 2.7s ID 215-15: * 24 5 88 I41/a 1.21 4b 16f 4a , vol=234.5 ų 0.496, -3.569, 0.006, 0.140 10.335, 0.986, 0.115, -2.7, 2.5s [best-energy-ok] ID 216-16: * 24 5 88 I41/a 1.21 4b 16f 4a , vol=234.5 ų 0.461, -3.546, 0.001, 0.057 18.205, 0.958, 0.357, -5.9, 2.5s ID 217-17: * 24 5 88 I41/a 1.21 4b 16f 4a , vol=234.5 ų 0.397, -2.861, 0.076, 0.054 51.389, 0.662, 2.841, -20.1, 1.2s Metrics: Wr=10.3354, R2=0.9863, Chi2=0.1149, score=-2.6776, accepted=True, E=-3.5686, dE=0.0065 Early stop: excellent solution found. Final refinement results: Wr=10.3354, R2=0.9863, Chi2=0.1149 Best structure saved to 0510/cifs/Match_HLi4N_88.cif Accepted solution: spg=88, Wr=10.3354, R2=0.9863, Chi2=0.1149, score=-2.6776, E=-3.5686, dE=0.0065, Good fit found early: spg=88, R2=0.9863, Chi2=0.1149, dE_global=0.0065. Stopping search after pair 35/1355 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 30.9s 2) Structure inference: 3h 17m 58.5s Total: 3h 30m 29.4s Best solution: spg=88, Wr=10.3354, R2=0.9863, Chi2=0.1149, score=-2.6776, E=-3.5686, dE=0.0065, Return best result in spg=88. Best inferred-SG score observed: -2.6776