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CoLi4Mn3O8_12

Solved Structure

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Energy-R2 Fit

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FormulaCoLi4Mn3O8
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.2327
Chi27.5421
Rwp/Wr84.6786
Statusbest_result
Valid Structures168
Candidates52
Total Time9h 40m 54.6s
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Search Details

Phase 1 SGs104
Phase 2 Pairs28
Refined Structures30
Refine Failures8
More than one attempt reached and Stop further generation.
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ID 111-19: * 32  18   12 C2/m           4.53 2b 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=278.4 Å³ 0.614, -5.946, 0.102, 0.064
ID 112-20: * 32  18   12 C2/m           4.53 2b 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=278.4 Å³ 0.607, -5.087, 0.225, 0.072
ID 113-24: * 32  18   12 C2/m           4.53 2b 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=278.4 Å³ 0.693, -5.370, 0.132, 0.068
ID 114-25: * 32  18   12 C2/m           4.53 2b 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=278.4 Å³ 0.714, -5.958, 0.178, 0.095 93.961,  0.055,  9.286, -39.4, 8.0s
ID 115-30: * 32  18   12 C2/m           4.53 2b 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=278.4 Å³ 0.608, -5.570, 0.138, 0.065
ID 116-38: * 32  18   12 C2/m           4.53 2b 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=278.4 Å³ 0.653, -5.624, 0.167, 0.072
ID 117-40: * 32  18   12 C2/m           4.53 2b 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=278.4 Å³ 0.795, -5.922, 0.144, 0.085 73.292,  0.425,  5.650, -29.8, 25.0s
ID 118-47: * 32  18   12 C2/m           4.53 2b 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=278.4 Å³ 0.776, -5.864, 0.162, 0.056 75.349,  0.392,  5.972, -30.7, 10.7s
ID 119-49: * 32  18   12 C2/m           4.53 2b 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=278.4 Å³ 0.651, -5.693, 0.162, 0.082
ID 120-51: * 32  18   12 C2/m           4.53 2b 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=278.4 Å³ 0.732, -5.945, 0.178, 0.093 80.288,  0.310,  6.780, -33.0, 13.6s
ID 121-55: * 32  18   12 C2/m           4.53 2b 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=278.4 Å³ 0.492, -5.665, 0.235, 0.095
ID 122-64: * 32  18   12 C2/m           4.53 2b 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=278.4 Å³ 0.659, -5.890, 0.122, 0.069
ID 123-69: * 32  18   12 C2/m           4.53 2b 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=278.4 Å³ 0.655, -5.624, 0.163, 0.080
ID 124-74: * 32  18   12 C2/m           4.53 2b 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=278.4 Å³ 0.787, -6.102, 0.107, 0.078 84.679,  0.233,  7.542, -35.0, 4.2s [best-energy-ok]
ID 125-75: * 32  18   12 C2/m           4.53 2b 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=278.4 Å³ 0.591, -5.591, 0.111, 0.094
ID 126-78: * 32  18   12 C2/m           4.53 2b 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=278.4 Å³ 0.668, -5.789, 0.177, 0.091
ID 127-86: * 32  18   12 C2/m           4.53 2b 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=278.4 Å³ 0.713, -5.923, 0.164, 0.090 64.014,  0.562,  4.310, -25.6, 11.7s
ID 128-91: * 32  18   12 C2/m           4.53 2b 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=278.4 Å³ 0.843, -5.712, 0.117, 0.090 66.806,  0.522,  4.694, -26.9, 24.3s
ID 129-95: * 32  18   12 C2/m           4.53 2b 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=278.4 Å³ 0.655, -6.011, 0.094, 0.087
ID 130-96: * 32  18   12 C2/m           4.53 2b 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=278.4 Å³ 0.711, -6.072, 0.115, 0.089 89.545,  0.142,  8.434, -37.3, 5.3s
ID 131-105: * 32  18   12 C2/m           4.53 2b 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=278.4 Å³ 0.707, -5.957, 0.128, 0.062 94.283,  0.049,  9.350, -39.5, 4.7s
ID 132-109: * 32  18   12 C2/m           4.53 2b 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=278.4 Å³ 0.637, -5.839, 0.165, 0.071
ID 133-115: * 32  18   12 C2/m           4.53 2b 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=278.4 Å³ 0.691, -5.879, 0.117, 0.226
ID 134-119: * 32  18   12 C2/m           4.53 2b 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=278.4 Å³ 0.613, -5.715, 0.159, 0.271
ID 135-133: * 32  18   12 C2/m           4.53 2b 4i 4i 4i 2d 4i 4i 4i 4i ,  vol=278.4 Å³ 0.577, -5.940, 0.146, 0.086
Metrics: Wr=84.6786, R2=0.2327, Chi2=7.5421, score=-35.0308, accepted=False, E=-6.1021, dE=0.0768
WP #3: spg=12, count=1, dof=10, n_wps=8, wyckoff=[['2a'], ['4i', '4e'], ['4h', '2b'], ['8j', '4i', '4i']]
WP #4: spg=12, count=2, dof=10, n_wps=8, wyckoff=[['2b'], ['4i', '4h'], ['4e', '2a'], ['8j', '4i', '4i']]
WP #5: spg=12, count=1, dof=7, n_wps=9, wyckoff=[['2a'], ['4f', '2d', '2c'], ['4e', '2b'], ['8j', '4i', '4i']]
WP #6: spg=12, count=2, dof=7, n_wps=9, wyckoff=[['2d'], ['4e', '2c', '2b'], ['4f', '2a'], ['8j', '4i', '4i']]
WP #7: spg=12, count=3, dof=7, n_wps=9, wyckoff=[['2c'], ['4f', '2b', '2a'], ['4e', '2d'], ['8j', '4i', '4i']]
WP #8: spg=12, count=12, dof=7, n_wps=9, wyckoff=[['2b'], ['4e', '2d', '2a'], ['4f', '2c'], ['8j', '4i', '4i']]

[Pair 20/28] vol=625.6 Å³, spg=12, dims=  24.156     9.802     2.692    78.970: 1 WP choices.
WP #1: spg=12, count=1, dof=21, n_wps=15, wyckoff=[['2c', '2b'], ['4i', '4i', '4f', '4e'], ['8j', '2d', '2a'], ['8j', '8j', '4i', '4i', '4i', '4i']]

[Pair 21/28] vol=537.8 Å³, spg=62, dims=   2.731    12.559    15.680: 1 WP choices.
WP #1: spg=62, count=1, dof=24, n_wps=10, wyckoff=[['4c'], ['8d', '8d'], ['8d', '4a'], ['8d', '8d', '8d', '4c', '4c']]
ID 136-25: * 64  27   62 Pnma           4.69 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=537.8 Å³ 0.659, -5.351, 0.189, 0.072
ID 137-218: * 64  27   62 Pnma           4.69 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=537.8 Å³ 0.496, -5.640, 0.184, 0.078

[Pair 22/28] vol=671.7 Å³, spg=62, dims=  22.157     5.465     5.547: 1 WP choices.
WP #1: spg=62, count=1, dof=24, n_wps=10, wyckoff=[['4c'], ['8d', '8d'], ['8d', '4a'], ['8d', '8d', '8d', '4c', '4c']]
ID 138-6: * 64  27   62 Pnma           3.75 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=671.7 Å³ 0.821, -5.171, 0.056, 0.081 89.207,  0.148,  8.370, -37.1, 26.6s
ID 139-43: * 64  27   62 Pnma           3.75 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=671.7 Å³ 0.624, -5.520, 0.056, 0.091
ID 140-71: * 64  27   62 Pnma           3.75 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=671.7 Å³ 0.625, -5.894, 0.043, 0.080
ID 141-76: * 64  27   62 Pnma           3.75 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=671.7 Å³ 0.669, -5.628, 0.012, 0.082
ID 142-112: * 64  27   62 Pnma           3.75 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=671.7 Å³ 0.685, -5.629, 0.047, 0.072
ID 143-154: * 64  27   62 Pnma           3.75 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=671.7 Å³ 0.645, -5.613, 0.104, 0.092
ID 144-201: * 64  27   62 Pnma           3.75 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=671.7 Å³ 0.735, -5.665, 0.036, 0.080

[Pair 23/28] vol=537.8 Å³, spg=62, dims=  12.559     2.731    15.680: 1 WP choices.
WP #1: spg=62, count=1, dof=24, n_wps=10, wyckoff=[['4c'], ['8d', '8d'], ['8d', '4a'], ['8d', '8d', '8d', '4c', '4c']]

[Pair 24/28] vol=604.1 Å³, spg=62, dims=  21.466    11.018     2.554: 1 WP choices.
WP #1: spg=62, count=1, dof=24, n_wps=10, wyckoff=[['4c'], ['8d', '8d'], ['8d', '4a'], ['8d', '8d', '8d', '4c', '4c']]
  Refinement failed; continuing search without refined metrics.
ID 145-40: * 64  27   62 Pnma           4.17 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=604.1 Å³ 0.759, -5.871, 0.132, 0.097 [refine-failed]
ID 146-69: * 64  27   62 Pnma           4.17 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=604.1 Å³ 0.440, -5.783, 0.072, 0.063
ID 147-101: * 64  27   62 Pnma           4.17 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=604.1 Å³ 0.495, -5.795, 0.185, 0.081
ID 148-117: * 64  27   62 Pnma           4.17 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=604.1 Å³ 0.606, -5.727, 0.072, 0.085
ID 149-166: * 64  27   62 Pnma           4.17 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=604.1 Å³ 0.643, -5.588, 0.128, 0.091
ID 150-187: * 64  27   62 Pnma           4.17 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=604.1 Å³ 0.746, -5.728, 0.112, 0.091 63.153,  0.573,  4.195, -25.2, 32.7s
ID 151-201: * 64  27   62 Pnma           4.17 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=604.1 Å³ 0.608, -5.822, 0.127, 0.092
ID 152-228: * 64  27   62 Pnma           4.17 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=604.1 Å³ 0.441, -5.727, 0.079, 0.154
ID 153-247: * 64  27   62 Pnma           4.17 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=604.1 Å³ 0.471, -5.235, 0.121, 0.062
ID 154-252: * 64  27   62 Pnma           4.17 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=604.1 Å³ 0.515, -5.676, 0.107, 0.096

[Pair 25/28] vol=671.7 Å³, spg=62, dims=   5.465     5.547    22.157: 1 WP choices.
WP #1: spg=62, count=1, dof=24, n_wps=10, wyckoff=[['4c'], ['8d', '8d'], ['8d', '4a'], ['8d', '8d', '8d', '4c', '4c']]
ID 155-6: * 64  27   62 Pnma           3.75 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=671.7 Å³ 0.700, -5.853, 0.044, 0.163 67.956,  0.506,  4.857, -27.4, 20.4s
ID 156-71: * 64  27   62 Pnma           3.75 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=671.7 Å³ 0.818, -5.861, 0.048, 0.075 70.465,  0.469,  5.223, -28.5, 9.0s
ID 157-274: * 64  27   62 Pnma           3.75 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=671.7 Å³ 0.711, -5.485, 0.106, 0.070

[Pair 26/28] vol=604.1 Å³, spg=62, dims=   2.554    21.466    11.018: 1 WP choices.
WP #1: spg=62, count=1, dof=24, n_wps=10, wyckoff=[['4c'], ['8d', '8d'], ['8d', '4a'], ['8d', '8d', '8d', '4c', '4c']]

[Pair 27/28] vol=604.1 Å³, spg=62, dims=   2.554    11.018    21.466: 1 WP choices.
WP #1: spg=62, count=1, dof=24, n_wps=10, wyckoff=[['4c'], ['8d', '8d'], ['8d', '4a'], ['8d', '8d', '8d', '4c', '4c']]
ID 158-8: * 64  27   62 Pnma           4.17 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=604.1 Å³ 0.696, -5.462, 0.074, 0.051
ID 159-25: * 64  27   62 Pnma           4.17 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=604.1 Å³ 0.413, -5.873, 0.075, 0.078
ID 160-69: * 64  27   62 Pnma           4.17 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=604.1 Å³ 0.668, -4.811, 0.123, 0.058
ID 161-71: * 64  27   62 Pnma           4.17 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=604.1 Å³ 0.517, -5.694, 0.165, 0.078
ID 162-101: * 64  27   62 Pnma           4.17 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=604.1 Å³ 0.534, -5.585, 0.085, 0.090
ID 163-115: * 64  27   62 Pnma           4.17 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=604.1 Å³ 0.629, -5.602, 0.147, 0.088
ID 164-151: * 64  27   62 Pnma           4.17 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=604.1 Å³ 0.655, -5.375, 0.164, 0.078
ID 165-166: * 64  27   62 Pnma           4.17 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=604.1 Å³ 0.400, -5.441, 0.153, 0.051
ID 166-187: * 64  27   62 Pnma           4.17 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=604.1 Å³ 0.654, -5.368, 0.167, 0.079
ID 167-198: * 64  27   62 Pnma           4.17 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=604.1 Å³ 0.688, -5.021, 0.246, 0.096
ID 168-218: * 64  27   62 Pnma           4.17 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=604.1 Å³ 0.576, -5.231, 0.142, 0.065

[Pair 28/28] vol=551.5 Å³, spg=62, dims=  11.374     2.509    19.325: 1 WP choices.
WP #1: spg=62, count=1, dof=24, n_wps=10, wyckoff=[['4c'], ['8d', '8d'], ['8d', '4a'], ['8d', '8d', '8d', '4c', '4c']]
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 18m 03.9s
  2) Structure inference: 9h 22m 50.6s
  Total: 9h 40m 54.6s
No acceptance; return best result in spg=18
Best inferred-SG score observed: -19.4767