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K2PdTe2_71
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaK2PdTe2
Crystal Systemorthorhombic
Input SG71
Solved SG58
R20.9986
Chi20.025
Rwp/Wr3.6318
Statusaccepted
Valid Structures163
Candidates289
Total Time52m 56.6s
Search Details
Phase 1 SGs51
Phase 2 Pairs130
Refined Structures38
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 94-27: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.564, -3.020, 0.035, 0.338 [Pair 7/130] vol=340.3 ų, spg=59, dims= 10.440 4.078 7.993: 1 WP choices. WP #1: spg=59, count=4, dof=5, n_wps=3, wyckoff=[['4e'], ['2a'], ['4e']] [Pair 8/130] vol=340.3 ų, spg=44, dims= 10.440 4.078 7.993: 1 WP choices. WP #1: spg=44, count=9, dof=5, n_wps=3, wyckoff=[['4d'], ['2a'], ['4d']] [Pair 9/130] vol=340.3 ų, spg=59, dims= 7.993 10.440 4.078: 1 WP choices. WP #1: spg=59, count=4, dof=5, n_wps=3, wyckoff=[['4e'], ['2a'], ['4e']] ID 95-2: * 10 8 59 Pmmn 4.29 4e 2a 4e , vol=340.3 ų 0.555, -3.051, 0.032, 0.094 ID 96-5: * 10 8 59 Pmmn 4.29 4e 2a 4e , vol=340.3 ų 0.355, 0.914, 0.258, 0.099 ID 97-6: * 10 8 59 Pmmn 4.29 4e 2a 4e , vol=340.3 ų 0.426, -2.308, 0.050, 0.048 ID 98-7: * 10 8 59 Pmmn 4.29 4e 2a 4e , vol=340.3 ų 0.556, -3.051, 0.031, 0.078 ID 99-8: * 10 8 59 Pmmn 4.29 4e 2a 4e , vol=340.3 ų 0.529, -3.051, 0.030, 0.089 ID 100-9: * 10 8 59 Pmmn 4.29 4e 2a 4e , vol=340.3 ų 0.529, -3.051, 0.031, 0.050 ID 101-10: * 10 8 59 Pmmn 4.29 4e 2a 4e , vol=340.3 ų 0.561, -3.050, 0.031, 0.090 ID 102-13: * 10 8 59 Pmmn 4.29 4e 2a 4e , vol=340.3 ų 0.558, -3.051, 0.031, 0.096 ID 103-14: * 10 8 59 Pmmn 4.29 4e 2a 4e , vol=340.3 ų 0.347, -2.299, 0.048, 0.059 ID 104-15: * 10 8 59 Pmmn 4.29 4e 2a 4e , vol=340.3 ų 0.419, -3.036, 0.029, 0.093 ID 105-16: * 10 8 59 Pmmn 4.29 4e 2a 4e , vol=340.3 ų 0.512, -2.314, 0.051, 0.078 ID 106-17: * 10 8 59 Pmmn 4.29 4e 2a 4e , vol=340.3 ų 0.474, -3.044, 0.030, 0.074 ID 107-18: * 10 8 59 Pmmn 4.29 4e 2a 4e , vol=340.3 ų 0.512, -2.314, 0.051, 0.090 ID 108-19: * 10 8 59 Pmmn 4.29 4e 2a 4e , vol=340.3 ų 0.428, -3.037, 0.029, 0.098 ID 109-21: * 10 8 59 Pmmn 4.29 4e 2a 4e , vol=340.3 ų 0.557, -3.051, 0.031, 0.080 ID 110-24: * 10 8 59 Pmmn 4.29 4e 2a 4e , vol=340.3 ų 0.515, -2.314, 0.052, 0.040 ID 111-25: * 10 8 59 Pmmn 4.29 4e 2a 4e , vol=340.3 ų 0.479, -2.313, 0.050, 0.080 ID 112-26: * 10 8 59 Pmmn 4.29 4e 2a 4e , vol=340.3 ų 0.422, -2.308, 0.050, 0.075 ID 113-30: * 10 8 59 Pmmn 4.29 4e 2a 4e , vol=340.3 ų 0.500, -1.607, 0.088, 0.099 ID 114-31: * 10 8 59 Pmmn 4.29 4e 2a 4e , vol=340.3 ų 0.476, -3.044, 0.030, 0.082 ID 115-32: * 10 8 59 Pmmn 4.29 4e 2a 4e , vol=340.3 ų 0.511, -2.314, 0.051, 0.075 [Pair 10/130] vol=340.3 ų, spg=44, dims= 7.993 10.440 4.078: 1 WP choices. WP #1: spg=44, count=9, dof=5, n_wps=3, wyckoff=[['4d'], ['2a'], ['4d']] ID 116-3: * 10 8 44 Imm2 4.29 4d 2a 4d , vol=340.3 ų 0.560, -3.050, 0.032, 0.091 ID 117-5: * 10 8 44 Imm2 4.29 4d 2a 4d , vol=340.3 ų 0.361, 0.539, 0.226, 0.033 ID 118-6: * 10 8 44 Imm2 4.29 4d 2a 4d , vol=340.3 ų 0.515, -2.313, 0.052, 0.096 ID 119-8: * 10 8 44 Imm2 4.29 4d 2a 4d , vol=340.3 ų 0.560, -3.050, 0.032, 0.047 ID 120-10: * 10 8 44 Imm2 4.29 4d 2a 4d , vol=340.3 ų 0.515, -2.313, 0.052, 0.082 ID 121-11: * 10 8 44 Imm2 4.29 4d 2a 4d , vol=340.3 ų 0.515, -2.313, 0.052, 0.092 ID 122-12: * 10 8 44 Imm2 4.29 4d 2a 4d , vol=340.3 ų 0.561, -3.050, 0.031, 0.066 ID 123-13: * 10 8 44 Imm2 4.29 4d 2a 4d , vol=340.3 ų 0.561, -3.050, 0.032, 0.065 ID 124-14: * 10 8 44 Imm2 4.29 4d 2a 4d , vol=340.3 ų 0.560, -3.050, 0.032, 0.085 ID 125-15: * 10 8 44 Imm2 4.29 4d 2a 4d , vol=340.3 ų 0.514, -2.313, 0.052, 0.072 ID 126-19: * 10 8 44 Imm2 4.29 4d 2a 4d , vol=340.3 ų 0.561, -3.050, 0.031, 0.087 ID 127-20: * 10 8 44 Imm2 4.29 4d 2a 4d , vol=340.3 ų 0.515, -2.313, 0.051, 0.085 ID 128-21: * 10 8 44 Imm2 4.29 4d 2a 4d , vol=340.3 ų 0.560, -3.050, 0.032, 0.090 ID 129-22: * 10 8 44 Imm2 4.29 4d 2a 4d , vol=340.3 ų 0.515, -2.313, 0.052, 0.083 ID 130-23: * 10 8 44 Imm2 4.29 4d 2a 4d , vol=340.3 ų 0.515, -2.313, 0.052, 0.079 ID 131-24: * 10 8 44 Imm2 4.29 4d 2a 4d , vol=340.3 ų 0.561, -3.050, 0.031, 0.076 ID 132-27: * 10 8 44 Imm2 4.29 4d 2a 4d , vol=340.3 ų 0.515, -2.313, 0.052, 0.092 ID 133-30: * 10 8 44 Imm2 4.29 4d 2a 4d , vol=340.3 ų 0.500, -1.607, 0.088, 0.062 ID 134-31: * 10 8 44 Imm2 4.29 4d 2a 4d , vol=340.3 ų 0.561, -3.049, 0.031, 0.088 ID 135-32: * 10 8 44 Imm2 4.29 4d 2a 4d , vol=340.3 ų 0.560, -3.050, 0.032, 0.047 [Pair 11/130] vol=340.3 ų, spg=58, dims= 10.440 7.993 4.078: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['4g'], ['2d'], ['4g']] ID 136-1: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.971, -3.509, 0.005, 0.149 3.659, 0.999, 0.025, 0.0, 4.4s [best-energy-ok] ID 137-2: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.665, -0.652, 0.200, 0.071 ID 138-3: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.565, -3.174, 0.018, 0.149 ID 139-4: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.610, -3.204, 0.019, 0.064 ID 140-5: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.986, -3.543, 0.001, 0.048 3.654, 0.999, 0.025, 0.0, 5.4s [best-energy-ok] ID 141-6: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.986, -3.540, 0.001, 0.118 3.632, 0.999, 0.025, 0.0, 5.5s [best-energy-ok] ID 142-8: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.456, -3.033, 0.031, 0.282 ID 143-9: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.613, -3.162, 0.033, 0.079 ID 144-10: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.664, -3.431, 0.016, 0.111 ID 145-11: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.904, -3.436, 0.014, 0.304 15.702, 0.974, 0.468, -4.9, 17.0s ID 146-12: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.463, -3.055, 0.036, 0.098 ID 147-13: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.572, -3.191, 0.017, 0.156 ID 148-15: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.588, -3.396, 0.019, 0.080 ID 149-16: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.730, -3.443, 0.018, 0.061 71.422, 0.465, 9.673, -29.8, 38.5s ID 150-17: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.569, 23.815, 0.042, 0.080 ID 151-18: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.583, -3.231, 0.002, 0.072 ID 152-19: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.599, -3.177, 0.019, 0.203 ID 153-20: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.663, -3.296, 0.041, 0.073 ID 154-22: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.516, -3.138, 0.026, 0.075 ID 155-23: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.595, -3.199, 0.018, 0.132 ID 156-24: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.982, -3.524, 0.004, 0.121 3.660, 0.999, 0.025, 0.0, 4.9s ID 157-26: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.561, -3.152, 0.020, 0.094 ID 158-27: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.625, -3.191, 0.022, 0.193 ID 159-28: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.391, -2.892, 0.033, 0.150 ID 160-30: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.986, -3.537, 0.000, 0.132 3.684, 0.999, 0.026, 0.0, 5.1s ID 161-31: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.664, -3.431, 0.016, 0.111 ID 162-32: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.539, -3.010, 0.038, 0.090 ID 163-33: * 10 7 58 Pnnm 4.29 4g 2d 4g , vol=340.3 ų 0.484, -2.948, 0.019, 0.135 Metrics: Wr=3.6318, R2=0.9986, Chi2=0.0250, score=0.0402, accepted=True, E=-3.5404, dE=0.0023 Early stop: excellent solution found. Final refinement results: Wr=3.6318, R2=0.9986, Chi2=0.0250 Best structure saved to 0510/cifs/Match_K2PdTe2_58.cif Accepted solution: spg=58, Wr=3.6318, R2=0.9986, Chi2=0.0250, score=0.0402, E=-3.5404, dE=0.0023, Good fit found early: spg=58, R2=0.9986, Chi2=0.0250, dE_global=0.0023. Stopping search after pair 11/130 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 42.4s 2) Structure inference: 47m 14.2s Total: 52m 56.6s Best solution: spg=58, Wr=3.6318, R2=0.9986, Chi2=0.0250, score=0.0402, E=-3.5404, dE=0.0023, Return best result in spg=58. Best inferred-SG score observed: 0.0402