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NaNiO2_194
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNaNiO2
Crystal Systemhexagonal
Input SG194
Solved SG20
R20.998
Chi20.0352
Rwp/Wr4.2489
Statusaccepted
Valid Structures50
Candidates1819
Total Time28m 51.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs692
Refined Structures20
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
WP #1: spg=53, count=1, dof=1, n_wps=3, wyckoff=[['2d'], ['2b'], ['4g']] [Pair 2/692] vol=101.9 ų, spg=53, dims= 3.672 2.598 10.681: 1 WP choices. WP #1: spg=53, count=1, dof=1, n_wps=3, wyckoff=[['2d'], ['2b'], ['4g']] ID 1-1: * 8 4 53 Pmna 3.70 2d 2b 4g , vol=101.9 ų 0.742, -2.574, 0.052, 0.000 77.016, 0.340, 11.560, -32.6, 11.6s [best-energy-ok] ID 2-2: * 8 4 53 Pmna 3.70 2d 2b 4g , vol=101.9 ų 0.625, -2.602, 0.019, 0.000 Metrics: Wr=77.0163, R2=0.3402, Chi2=11.5604, score=-32.6084, accepted=False, E=-2.5741, dE=0.0282 Final refinement results: Wr=77.0163, R2=0.3402, Chi2=11.5604 Best structure saved to 0510/cifs/Match_NaNiO2_53.cif [Pair 3/692] vol=83.2 ų, spg=191, dims= 2.999 10.681: 2 WP choices. WP #1: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['1b', '1a'], ['2c'], ['4h']] WP #2: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['2c'], ['1b', '1a'], ['4h']] ID 3-3: * 8 3 191 P6/mmm 4.54 2c 1b 1a 4h , vol=83.2 ų 0.788, -1.066, 0.278, 0.061 26.956, 0.919, 1.416, -9.7, 29.1s ID 4-4: * 8 3 191 P6/mmm 4.54 2c 1b 1a 4h , vol=83.2 ų 0.776, -2.292, 0.077, 0.088 56.072, 0.650, 6.128, -22.7, 3.8s ID 5-6: * 8 3 191 P6/mmm 4.54 2c 1b 1a 4h , vol=83.2 ų 0.788, -1.066, 0.278, 0.024 26.957, 0.919, 1.416, -9.7, 31.2s ID 6-7: * 8 3 191 P6/mmm 4.54 2c 1b 1a 4h , vol=83.2 ų 0.788, -1.066, 0.278, 0.024 26.957, 0.919, 1.416, -9.7, 35.6s ID 7-9: * 8 3 191 P6/mmm 4.54 2c 1b 1a 4h , vol=83.2 ų 0.776, -2.292, 0.077, 0.088 56.072, 0.650, 6.128, -22.7, 3.8s ID 8-10: * 8 3 191 P6/mmm 4.54 2c 1b 1a 4h , vol=83.2 ų 0.788, -1.066, 0.278, 0.061 26.956, 0.919, 1.416, -9.7, 30.9s [Pair 4/692] vol=83.2 ų, spg=31, dims= 10.681 2.598 2.999: 1 WP choices. WP #1: spg=31, count=16, dof=8, n_wps=4, wyckoff=[['2a'], ['2a'], ['2a', '2a']] [Pair 5/692] vol=166.4 ų, spg=54, dims= 10.681 2.999 5.196: 1 WP choices. WP #1: spg=54, count=1, dof=5, n_wps=3, wyckoff=[['4c'], ['4c'], ['8f']] [Pair 6/692] vol=83.2 ų, spg=49, dims= 10.681 2.598 2.999: 2 WP choices. WP #1: spg=49, count=1, dof=2, n_wps=3, wyckoff=[['2e'], ['2b'], ['4q']] ID 9-6: * 8 5 49 Pccm 4.54 2e 2b 4q , vol=83.2 ų 0.595, -4.501, 0.008, 0.143 ID 10-11: * 8 5 49 Pccm 4.54 2e 2b 4q , vol=83.2 ų 0.595, -4.501, 0.009, 0.177 ID 11-12: * 8 5 49 Pccm 4.54 2e 2b 4q , vol=83.2 ų 0.574, -1.332, 0.269, 0.006 WP #2: spg=49, count=1, dof=2, n_wps=3, wyckoff=[['2b'], ['2e'], ['4q']] ID 12-3: * 8 5 49 Pccm 4.54 2b 2e 4q , vol=83.2 ų 0.566, -1.907, 0.045, 0.061 ID 13-7: * 8 5 49 Pccm 4.54 2b 2e 4q , vol=83.2 ų 0.566, -1.907, 0.041, 0.095 ID 14-10: * 8 5 49 Pccm 4.54 2b 2e 4q , vol=83.2 ų 0.566, -1.907, 0.041, 0.095 [Pair 7/692] vol=83.2 ų, spg=49, dims= 2.598 10.681 2.999: 2 WP choices. WP #1: spg=49, count=1, dof=2, n_wps=3, wyckoff=[['2e'], ['2b'], ['4q']] ID 15-1: * 8 5 49 Pccm 4.54 2e 2b 4q , vol=83.2 ų 0.595, -4.501, 0.008, 0.143 ID 16-5: * 8 5 49 Pccm 4.54 2e 2b 4q , vol=83.2 ų 0.595, -4.501, 0.008, 0.143 ID 17-9: * 8 5 49 Pccm 4.54 2e 2b 4q , vol=83.2 ų 0.574, -1.332, 0.269, 0.006 ID 18-11: * 8 5 49 Pccm 4.54 2e 2b 4q , vol=83.2 ų 0.595, -4.501, 0.009, 0.177 ID 19-12: * 8 5 49 Pccm 4.54 2e 2b 4q , vol=83.2 ų 0.595, -4.501, 0.009, 0.177 WP #2: spg=49, count=1, dof=2, n_wps=3, wyckoff=[['2b'], ['2e'], ['4q']] ID 20-2: * 8 5 49 Pccm 4.54 2b 2e 4q , vol=83.2 ų 0.566, -1.907, 0.045, 0.061 ID 21-4: * 8 5 49 Pccm 4.54 2b 2e 4q , vol=83.2 ų 0.566, -1.907, 0.045, 0.061 ID 22-10: * 8 5 49 Pccm 4.54 2b 2e 4q , vol=83.2 ų 0.566, -1.907, 0.041, 0.095 [Pair 8/692] vol=166.4 ų, spg=54, dims= 5.196 2.999 10.681: 1 WP choices. WP #1: spg=54, count=1, dof=5, n_wps=3, wyckoff=[['4c'], ['4c'], ['8f']] [Pair 9/692] vol=166.4 ų, spg=54, dims= 2.999 5.196 10.681: 1 WP choices. WP #1: spg=54, count=1, dof=5, n_wps=3, wyckoff=[['4c'], ['4c'], ['8f']] ID 23-1: * 16 8 54 Pcca 4.54 4c 4c 8f , vol=166.4 ų 0.575, -2.683, 0.188, 0.064 ID 24-5: * 16 8 54 Pcca 4.54 4c 4c 8f , vol=166.4 ų 0.576, -2.532, 0.275, 0.090 ID 25-6: * 16 8 54 Pcca 4.54 4c 4c 8f , vol=166.4 ų 0.626, -2.423, 0.276, 0.052 ID 26-9: * 16 8 54 Pcca 4.54 4c 4c 8f , vol=166.4 ų 0.615, -2.312, 0.116, 0.070 ID 27-12: * 16 8 54 Pcca 4.54 4c 4c 8f , vol=166.4 ų 0.573, -2.722, 0.255, 0.092 ID 28-13: * 16 8 54 Pcca 4.54 4c 4c 8f , vol=166.4 ų 0.571, -2.565, 0.063, 0.063 ID 29-16: * 16 8 54 Pcca 4.54 4c 4c 8f , vol=166.4 ų 0.678, -2.462, 0.065, 0.053 ID 30-17: * 16 8 54 Pcca 4.54 4c 4c 8f , vol=166.4 ų 0.550, -2.626, 0.110, 0.094 ID 31-19: * 16 8 54 Pcca 4.54 4c 4c 8f , vol=166.4 ų 0.575, -2.532, 0.268, 0.071 ID 32-20: * 16 8 54 Pcca 4.54 4c 4c 8f , vol=166.4 ų 0.570, -2.565, 0.062, 0.056 ID 33-22: * 16 8 54 Pcca 4.54 4c 4c 8f , vol=166.4 ų 0.571, -2.565, 0.060, 0.086 ID 34-25: * 16 8 54 Pcca 4.54 4c 4c 8f , vol=166.4 ų 0.574, -3.183, 0.085, 0.024 ID 35-26: * 16 8 54 Pcca 4.54 4c 4c 8f , vol=166.4 ų 0.550, -2.627, 0.113, 0.081 ID 36-27: * 16 8 54 Pcca 4.54 4c 4c 8f , vol=166.4 ų 0.639, -2.299, 0.068, 0.077 [Pair 10/692] vol=166.4 ų, spg=20, dims= 5.195 2.999 10.681: 3 WP choices. WP #1: spg=20, count=4, dof=5, n_wps=3, wyckoff=[['4a'], ['4b'], ['8c']] ID 37-3: * 16 8 20 C2221 4.54 4a 4b 8c , vol=166.4 ų 0.937, -4.582, 0.006, 0.089 4.705, 0.998, 0.043, -0.4, 3.7s [best-energy-ok] ID 38-4: * 16 8 20 C2221 4.54 4a 4b 8c , vol=166.4 ų 0.937, -4.582, 0.006, 0.097 4.287, 0.998, 0.036, -0.2, 3.6s [best-energy-ok] ID 39-5: * 16 8 20 C2221 4.54 4a 4b 8c , vol=166.4 ų 0.708, -4.544, 0.004, 0.090 69.969, 0.455, 9.541, -29.2, 2.0s ID 40-7: * 16 8 20 C2221 4.54 4a 4b 8c , vol=166.4 ų 0.937, -4.582, 0.006, 0.089 4.705, 0.998, 0.043, -0.4, 4.4s ID 41-9: * 16 8 20 C2221 4.54 4a 4b 8c , vol=166.4 ų 0.939, -4.583, 0.005, 0.074 4.249, 0.998, 0.035, -0.2, 3.0s [best-energy-ok] ID 42-10: * 16 8 20 C2221 4.54 4a 4b 8c , vol=166.4 ų 0.697, -4.544, 0.004, 0.084 ID 43-14: * 16 8 20 C2221 4.54 4a 4b 8c , vol=166.4 ų 0.939, -4.583, 0.006, 0.085 4.283, 0.998, 0.036, -0.2, 3.6s ID 44-15: * 16 8 20 C2221 4.54 4a 4b 8c , vol=166.4 ų 0.711, -4.545, 0.005, 0.071 69.767, 0.459, 9.487, -29.1, 2.4s ID 45-16: * 16 8 20 C2221 4.54 4a 4b 8c , vol=166.4 ų 0.938, -4.583, 0.005, 0.080 4.279, 0.998, 0.036, -0.2, 3.5s ID 46-17: * 16 8 20 C2221 4.54 4a 4b 8c , vol=166.4 ų 0.939, -4.583, 0.006, 0.052 4.288, 0.998, 0.036, -0.2, 3.3s ID 47-19: * 16 8 20 C2221 4.54 4a 4b 8c , vol=166.4 ų 0.939, -4.583, 0.006, 0.050 4.303, 0.998, 0.036, -0.2, 3.5s ID 48-20: * 16 8 20 C2221 4.54 4a 4b 8c , vol=166.4 ų 0.939, -4.583, 0.005, 0.072 4.267, 0.998, 0.035, -0.2, 3.2s ID 49-22: * 16 8 20 C2221 4.54 4a 4b 8c , vol=166.4 ų 0.705, -4.546, 0.005, 0.063 70.328, 0.450, 9.640, -29.4, 2.1s ID 50-24: * 16 8 20 C2221 4.54 4a 4b 8c , vol=166.4 ų 0.939, -4.582, 0.005, 0.089 4.268, 0.998, 0.036, -0.2, 2.6s Metrics: Wr=4.2489, R2=0.9980, Chi2=0.0352, score=-0.2096, accepted=True, E=-4.5829, dE=0.0006 Early stop: excellent solution found. Final refinement results: Wr=4.2489, R2=0.9980, Chi2=0.0352 Best structure saved to 0510/cifs/Match_NaNiO2_20.cif Accepted solution: spg=20, Wr=4.2489, R2=0.9980, Chi2=0.0352, score=-0.2096, E=-4.5829, dE=0.0006, Good fit found early: spg=20, R2=0.9980, Chi2=0.0352, dE_global=0.0006. Stopping search after pair 10/692 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 17m 09.4s 2) Structure inference: 11m 42.4s Total: 28m 51.7s Best solution: spg=20, Wr=4.2489, R2=0.9980, Chi2=0.0352, score=-0.2096, E=-4.5829, dE=0.0006, Return best result in spg=20. Best inferred-SG score observed: -0.2096