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NiS2_62
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNiS2
Crystal Systemorthorhombic
Input SG62
Solved SG19
R20.9975
Chi20.0303
Rwp/Wr4.7726
Statusaccepted
Valid Structures224
Candidates1097
Total Time56m 32.9s
Search Details
Phase 1 SGs110
Phase 2 Pairs597
Refined Structures60
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
ID 151-11: * 12 12 28 Pma2 4.35 2c 2b 2c 2c 2b 2a , vol=187.5 ų 0.690, -4.160, 0.202, 0.086 ID 152-12: * 12 12 28 Pma2 4.35 2c 2b 2c 2c 2b 2a , vol=187.5 ų 0.661, -3.949, 0.215, 0.087 ID 153-14: * 12 12 28 Pma2 4.35 2c 2b 2c 2c 2b 2a , vol=187.5 ų 0.763, -3.815, 0.208, 0.084 ID 154-15: * 12 12 28 Pma2 4.35 2c 2b 2c 2c 2b 2a , vol=187.5 ų 0.579, -3.832, 0.260, 0.096 ID 155-17: * 12 12 28 Pma2 4.35 2c 2b 2c 2c 2b 2a , vol=187.5 ų 0.602, -3.910, 0.232, 0.204 ID 156-19: * 12 12 28 Pma2 4.35 2c 2b 2c 2c 2b 2a , vol=187.5 ų 0.680, -3.956, 0.214, 0.353 ID 157-20: * 12 12 28 Pma2 4.35 2c 2b 2c 2c 2b 2a , vol=187.5 ų 0.710, -3.722, 0.220, 0.074 ID 158-21: * 12 12 28 Pma2 4.35 2c 2b 2c 2c 2b 2a , vol=187.5 ų 0.594, -3.917, 0.236, 0.087 ID 159-22: * 12 12 28 Pma2 4.35 2c 2b 2c 2c 2b 2a , vol=187.5 ų 0.711, -4.007, 0.171, 0.147 ID 160-23: * 12 12 28 Pma2 4.35 2c 2b 2c 2c 2b 2a , vol=187.5 ų 0.707, -4.003, 0.181, 0.103 ID 161-24: * 12 12 28 Pma2 4.35 2c 2b 2c 2c 2b 2a , vol=187.5 ų 0.628, -3.913, 0.210, 0.129 ID 162-25: * 12 12 28 Pma2 4.35 2c 2b 2c 2c 2b 2a , vol=187.5 ų 0.690, -3.959, 0.213, 0.098 ID 163-30: * 12 12 28 Pma2 4.35 2c 2b 2c 2c 2b 2a , vol=187.5 ų 0.571, -3.833, 0.262, 0.081 ID 164-34: * 12 12 28 Pma2 4.35 2c 2b 2c 2c 2b 2a , vol=187.5 ų 0.707, -3.758, 0.168, 0.373 ID 165-35: * 12 12 28 Pma2 4.35 2c 2b 2c 2c 2b 2a , vol=187.5 ų 0.660, -4.148, 0.222, 0.077 ID 166-37: * 12 12 28 Pma2 4.35 2c 2b 2c 2c 2b 2a , vol=187.5 ų 0.692, -4.046, 0.178, 0.264 ID 167-42: * 12 12 28 Pma2 4.35 2c 2b 2c 2c 2b 2a , vol=187.5 ų 0.763, -4.046, 0.198, 0.079 ID 168-45: * 12 12 28 Pma2 4.35 2c 2b 2c 2c 2b 2a , vol=187.5 ų 0.721, -3.756, 0.166, 0.097 [Pair 10/597] vol=187.5 ų, spg=59, dims= 3.569 5.770 9.105: 1 WP choices. WP #1: spg=59, count=1, dof=6, n_wps=4, wyckoff=[['4e'], ['4e', '2b', '2a']] ID 169-1: * 12 9 59 Pmmn 4.35 4e 4e 2b 2a , vol=187.5 ų 0.572, -4.522, 0.034, 0.093 ID 170-2: * 12 9 59 Pmmn 4.35 4e 4e 2b 2a , vol=187.5 ų 0.922, -4.697, 0.042, 0.078 31.138, 0.895, 1.288, -11.4, 4.7s [best-energy-ok] ID 171-6: * 12 9 59 Pmmn 4.35 4e 4e 2b 2a , vol=187.5 ų 0.710, -4.589, 0.049, 0.099 90.359, 0.113, 10.845, -38.1, 8.5s ID 172-8: * 12 9 59 Pmmn 4.35 4e 4e 2b 2a , vol=187.5 ų 0.923, -4.697, 0.041, 0.085 31.137, 0.895, 1.288, -11.4, 4.1s [best-energy-ok] ID 173-13: * 12 9 59 Pmmn 4.35 4e 4e 2b 2a , vol=187.5 ų 0.555, -4.406, 0.008, 0.087 ID 174-16: * 12 9 59 Pmmn 4.35 4e 4e 2b 2a , vol=187.5 ų 0.578, -4.348, 0.092, 0.122 ID 175-17: * 12 9 59 Pmmn 4.35 4e 4e 2b 2a , vol=187.5 ų 0.620, -4.407, 0.014, 0.088 ID 176-18: * 12 9 59 Pmmn 4.35 4e 4e 2b 2a , vol=187.5 ų 0.641, -4.439, 0.050, 0.205 ID 177-21: * 12 9 59 Pmmn 4.35 4e 4e 2b 2a , vol=187.5 ų 0.661, -4.611, 0.088, 0.086 ID 178-26: * 12 9 59 Pmmn 4.35 4e 4e 2b 2a , vol=187.5 ų 0.581, -4.348, 0.094, 0.095 ID 179-32: * 12 9 59 Pmmn 4.35 4e 4e 2b 2a , vol=187.5 ų 0.710, -4.588, 0.048, 0.090 90.589, 0.108, 10.900, -38.3, 6.4s ID 180-33: * 12 9 59 Pmmn 4.35 4e 4e 2b 2a , vol=187.5 ų 0.653, -4.612, 0.091, 0.082 ID 181-37: * 12 9 59 Pmmn 4.35 4e 4e 2b 2a , vol=187.5 ų 0.570, -4.349, 0.100, 0.096 ID 182-38: * 12 9 59 Pmmn 4.35 4e 4e 2b 2a , vol=187.5 ų 0.924, -4.697, 0.042, 0.074 31.136, 0.895, 1.288, -11.4, 4.5s [best-energy-ok] ID 183-41: * 12 9 59 Pmmn 4.35 4e 4e 2b 2a , vol=187.5 ų 0.626, -4.672, 0.016, 0.094 Metrics: Wr=31.1364, R2=0.8946, Chi2=1.2877, score=-11.3701, accepted=False, E=-4.6969, dE=0.0003 Final refinement results: Wr=31.1364, R2=0.8946, Chi2=1.2877 Best structure saved to 0510/cifs/Match_NiS2_59.cif [Pair 11/597] vol=187.5 ų, spg=19, dims= 3.569 9.105 5.770: 1 WP choices. WP #1: spg=19, count=10, dof=9, n_wps=3, wyckoff=[['4a'], ['4a', '4a']] ID 184-1: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.652, -4.712, 0.061, 0.059 ID 185-2: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.737, -4.702, 0.035, 0.093 80.218, 0.301, 8.547, -33.3, 5.8s [best-energy-ok] ID 186-3: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.664, -4.667, 0.033, 0.071 ID 187-4: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.679, -4.822, 0.010, 0.085 ID 188-5: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.967, -4.874, 0.005, 0.073 4.773, 0.998, 0.030, -0.4, 3.2s [best-energy-ok] ID 189-6: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.638, -4.675, 0.036, 0.079 ID 190-7: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.693, -4.750, 0.036, 0.087 ID 191-8: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.731, -4.459, 0.061, 0.075 90.095, 0.118, 10.782, -38.0, 2.3s ID 192-11: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.595, -4.689, 0.039, 0.065 ID 193-12: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.778, -4.790, 0.051, 0.065 86.948, 0.178, 10.041, -36.5, 11.9s ID 194-14: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.718, -4.663, 0.005, 0.057 89.508, 0.129, 10.642, -37.7, 8.6s ID 195-15: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.455, -4.623, 0.055, 0.080 ID 196-16: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.753, -4.696, 0.043, 0.068 90.124, 0.117, 10.789, -38.0, 42.8s ID 197-17: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.935, -4.861, 0.014, 0.086 4.827, 0.997, 0.031, -0.4, 4.3s ID 198-19: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.747, -4.718, 0.067, 0.098 90.816, 0.104, 10.955, -38.4, 6.2s ID 199-20: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.968, -4.875, 0.006, 0.079 4.791, 0.998, 0.030, -0.4, 2.7s ID 200-21: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.665, -4.661, 0.027, 0.073 ID 201-22: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.675, -4.832, 0.011, 0.070 ID 202-23: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.628, -4.604, 0.046, 0.198 ID 203-24: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.909, -4.836, 0.000, 0.181 4.802, 0.997, 0.031, -0.4, 14.9s ID 204-25: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.760, -4.787, 0.050, 0.081 89.012, 0.139, 10.524, -37.5, 10.3s ID 205-27: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.768, -4.702, 0.032, 0.066 75.803, 0.376, 7.632, -31.3, 4.7s ID 206-28: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.846, -4.793, 0.038, 0.334 74.371, 0.399, 7.347, -30.6, 7.1s ID 207-29: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.675, -4.832, 0.011, 0.036 ID 208-30: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.744, -4.715, 0.042, 0.096 84.118, 0.231, 9.398, -35.2, 25.2s ID 209-31: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.778, -4.790, 0.053, 0.066 86.852, 0.180, 10.019, -36.5, 8.2s ID 210-32: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.766, -4.789, 0.053, 0.088 88.454, 0.150, 10.393, -37.2, 10.1s ID 211-33: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.565, -4.618, 0.058, 0.063 ID 212-35: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.683, -4.822, 0.009, 0.093 ID 213-36: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.968, -4.873, 0.006, 0.083 4.808, 0.997, 0.031, -0.4, 3.1s ID 214-38: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.672, -4.832, 0.011, 0.068 ID 215-39: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.968, -4.875, 0.006, 0.083 4.781, 0.998, 0.030, -0.4, 2.9s ID 216-40: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.495, -4.639, 0.040, 0.080 ID 217-42: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.968, -4.874, 0.006, 0.083 4.773, 0.998, 0.030, -0.4, 3.1s [best-energy-ok] ID 218-43: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.654, -4.650, 0.028, 0.074 ID 219-44: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.571, -4.654, 0.060, 0.070 ID 220-45: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.505, -4.671, 0.049, 0.490 ID 221-47: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.519, -4.619, 0.015, 0.061 ID 222-48: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.776, -4.677, 0.034, 0.094 90.492, 0.110, 10.877, -38.2, 32.0s ID 223-50: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.644, -4.694, 0.059, 0.089 Refinement failed; continuing search without refined metrics. ID 224-51: * 12 12 19 P212121 4.35 4a 4a 4a , vol=187.5 ų 0.747, -4.705, 0.029, 0.072 [refine-failed] Metrics: Wr=4.7726, R2=0.9975, Chi2=0.0303, score=-0.4188, accepted=True, E=-4.8745, dE=0.0007 Early stop: excellent solution found. Final refinement results: Wr=4.7726, R2=0.9975, Chi2=0.0303 Best structure saved to 0510/cifs/Match_NiS2_19.cif Accepted solution: spg=19, Wr=4.7726, R2=0.9975, Chi2=0.0303, score=-0.4188, E=-4.8745, dE=0.0007, Good fit found early: spg=19, R2=0.9975, Chi2=0.0303, dE_global=0.0007. Stopping search after pair 11/597 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 57.0s 2) Structure inference: 43m 35.9s Total: 56m 32.9s Best solution: spg=19, Wr=4.7726, R2=0.9975, Chi2=0.0303, score=-0.4188, E=-4.8745, dE=0.0007, Return best result in spg=19. Best inferred-SG score observed: -0.4188