Back to search page
B12BeC2_166

Solved Structure

Open ASE's GUI
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit

Open PNG
Run Summary

FormulaB12BeC2
Crystal Systemtrigonal
Input SG166
Solved SG166
R20.9907
Chi20.1261
Rwp/Wr8.7278
Statusbest_result
Valid Structures1342
Candidates164
Total Time24h 30m 41.6s
Download CIF Download PXRD CSV Download Log Download Plot
Search Details

Phase 1 SGs159
Phase 2 Pairs127
Refined Structures935
Refine Failures203
Reached maximum structure limit and Stop further generation.
Log Preview

ID 1287-89: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.436, -6.064, 0.020, 0.076 89.435,  0.019, 13.236, -38.4, 28.0s
  Refinement failed; continuing search without refined metrics.
ID 1288-90: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.508, -6.381, 0.012, 0.085 [refine-failed]
ID 1289-91: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.563, -6.214, 0.055, 0.094 84.788,  0.118, 11.896, -36.1, 36.0s
ID 1290-92: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.258, -5.859, 0.069, 0.076
ID 1291-94: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.374, -6.180, 0.106, 0.085
ID 1292-97: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.676, -6.244, 0.152, 0.104 84.093,  0.133, 11.702, -35.8, 45.5s
ID 1293-99: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.519, -6.070, 0.017, 0.054 88.199,  0.046, 12.873, -37.8, 42.4s
ID 1294-100: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.398, -6.228, 0.004, 0.094
ID 1295-103: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.658, -6.192, 0.119, 0.075 78.778,  0.239, 10.269, -33.2, 3.9s
ID 1296-107: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.374, -6.086, 0.036, 0.078
ID 1297-116: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.705, -6.277, 0.164, 0.069 87.051,  0.071, 12.540, -37.2, 21.4s

[Pair 53/127] vol=1146.1 Å³, spg=70, dims=   7.518     8.432    18.080: 1 WP choices.
WP #1: spg=70, count=2, dof=10, n_wps=5, wyckoff=[['32h', '32h', '32h'], ['8b'], ['16g']]
ID 1298-2: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.457, -6.272, 0.015, 0.094 87.138,  0.069, 12.565, -37.3, 4.1s
ID 1299-7: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.680, -6.094, 0.168, 0.094 89.238,  0.024, 13.177, -38.3, 3.6s
ID 1300-8: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.616, -6.132, 0.122, 0.068 85.816,  0.097, 12.186, -36.6, 4.4s
ID 1301-9: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.535, -6.124, 0.004, 0.425 89.909,  0.009, 13.377, -38.6, 27.0s
ID 1302-10: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.659, -6.245, 0.045, 0.088 86.025,  0.093, 12.246, -36.7, 6.1s
ID 1303-11: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.485, -6.024, 0.068, 0.043 89.878,  0.009, 13.367, -38.6, 2.9s
ID 1304-12: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.298, -6.275, 0.044, 0.089
ID 1305-13: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.549, -6.063, 0.165, 0.075 83.513,  0.145, 11.541, -35.5, 16.3s
ID 1306-16: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.437, -6.086, 0.013, 0.089 83.206,  0.151, 11.456, -35.3, 12.2s
ID 1307-17: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.535, -6.245, 0.050, 0.080 87.357,  0.064, 12.628, -37.4, 52.0s
ID 1308-20: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.433, -6.205, 0.001, 0.062 84.203,  0.131, 11.733, -35.8, 30.9s
ID 1309-21: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.351, -6.312, 0.015, 0.075
ID 1310-25: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.672, -6.262, 0.060, 0.086 83.457,  0.146, 11.526, -35.5, 6.0s
ID 1311-28: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.490, -5.994, 0.018, 0.089 86.243,  0.088, 12.308, -36.8, 24.5s
ID 1312-29: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.319, -6.206, 0.074, 0.078
ID 1313-37: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.443, -6.055, 0.003, 0.075 85.570,  0.102, 12.117, -36.5, 12.9s
ID 1314-40: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.393, -5.952, 0.025, 0.066
  Refinement failed; continuing search without refined metrics.
ID 1315-49: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.516, -6.275, 0.086, 0.076 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1316-53: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.586, -6.067, 0.031, 0.063 [refine-failed]
ID 1317-54: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.461, -6.367, 0.012, 0.080 88.878,  0.031, 13.072, -38.1, 6.7s
ID 1318-55: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.542, -6.195, 0.133, 0.074 89.890,  0.009, 13.371, -38.6, 7.6s
ID 1319-58: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.370, -6.151, 0.090, 0.086
ID 1320-60: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.445, -6.146, 0.010, 0.294 87.636,  0.058, 12.709, -37.5, 50.8s
ID 1321-64: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.525, -6.269, 0.060, 0.079 85.613,  0.101, 12.129, -36.5, 40.0s
ID 1322-66: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.333, -6.068, 0.031, 0.065
ID 1323-68: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.343, -5.885, 0.045, 0.079
ID 1324-72: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.373, -6.281, 0.087, 0.075
  Refinement failed; continuing search without refined metrics.
ID 1325-74: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.478, -6.148, 0.004, 0.062 [refine-failed]
ID 1326-77: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.508, -6.203, 0.020, 0.071 87.990,  0.051, 12.811, -37.7, 30.9s
ID 1327-78: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.320, -6.119, 0.050, 0.090
ID 1328-91: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.485, -6.154, 0.077, 0.058 89.931,  0.008, 13.383, -38.6, 2.0s
ID 1329-92: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.265, -5.985, 0.001, 0.053
  Refinement failed; continuing search without refined metrics.
ID 1330-96: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.515, -6.113, 0.057, 0.078 [refine-failed]
ID 1331-99: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.468, -6.152, 0.030, 0.077 85.738,  0.099, 12.164, -36.6, 14.7s
ID 1332-100: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.427, -6.231, 0.076, 0.099
ID 1333-103: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.491, -6.369, 0.021, 0.215 87.568,  0.060, 12.689, -37.5, 46.9s
ID 1334-104: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.521, -6.273, 0.001, 0.074 87.521,  0.061, 12.675, -37.5, 3.9s
ID 1335-106: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.465, -6.258, 0.069, 0.081 88.436,  0.041, 12.942, -37.9, 26.2s
ID 1336-111: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.378, -6.260, 0.061, 0.060
  Refinement failed; continuing search without refined metrics.
ID 1337-113: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.495, -6.318, 0.001, 0.065 [refine-failed]
ID 1338-118: *120  13   70 Fddd           1.89 32h 32h 32h 8b 16g ,  vol=1146.1 Å³ 0.397, -6.190, 0.062, 0.063

[Pair 54/127] vol=462.6 Å³, spg=62, dims=  10.133     4.520    10.101: 2 WP choices.
WP #1: spg=62, count=2, dof=24, n_wps=9, wyckoff=[['8d', '8d', '8d', '8d', '8d', '4c', '4c'], ['4c'], ['8d']]
  Refinement failed; continuing search without refined metrics.
ID 1339-10: * 60  27   62 Pnma           2.34 8d 8d 8d 8d 8d 4c 4c 4c 8d ,  vol=462.6 Å³ 0.781, -6.400, 0.001, 0.061 [refine-failed]
WP #2: spg=62, count=2, dof=22, n_wps=9, wyckoff=[['8d', '8d', '8d', '8d', '8d', '4c', '4c'], ['4a'], ['8d']]
  Refinement failed; continuing search without refined metrics.
ID 1340-10: * 60  25   62 Pnma           2.34 8d 8d 8d 8d 8d 4c 4c 4a 8d ,  vol=462.6 Å³ 0.588, -6.225, 0.099, 0.096 [refine-failed]

[Pair 55/127] vol=708.9 Å³, spg=63, dims=  24.775     2.947     9.710: 1 WP choices.
WP #1: spg=63, count=1, dof=24, n_wps=16, wyckoff=[['16h', '8g', '8g', '8g', '8f', '8e', '8e', '8e', '8d', '4c', '4c', '4c', '4c'], ['8f'], ['8g', '8f']]

[Pair 56/127] vol=338.0 Å³, spg=57, dims=   2.802    24.862     4.852: 1 WP choices.
WP #1: spg=57, count=1, dof=24, n_wps=10, wyckoff=[['8e', '8e', '8e', '8e', '4d', '4d', '4d', '4c'], ['4d'], ['8e']]
ID 1341-236: * 60  27   57 Pbcm           3.20 8e 8e 8e 8e 4d 4d 4d 4c 4d 8e ,  vol=338.0 Å³ 0.630, -5.667, 0.251, 0.225 84.376,  0.127, 11.781, -35.9, 6.3s

[Pair 57/127] vol=925.2 Å³, spg=63, dims=  10.101     4.520    20.265: 1 WP choices.
WP #1: spg=63, count=1, dof=24, n_wps=16, wyckoff=[['16h', '8g', '8g', '8g', '8f', '8e', '8e', '8e', '8d', '4c', '4c', '4c', '4c'], ['8f'], ['8g', '8f']]

[Pair 58/127] vol=925.2 Å³, spg=63, dims=   4.520    10.101    20.265: 1 WP choices.
WP #1: spg=63, count=1, dof=24, n_wps=16, wyckoff=[['16h', '8g', '8g', '8g', '8f', '8e', '8e', '8e', '8d', '4c', '4c', '4c', '4c'], ['8f'], ['8g', '8f']]

[Pair 59/127] vol=708.9 Å³, spg=63, dims=  24.775     9.710     2.947: 1 WP choices.
WP #1: spg=63, count=1, dof=24, n_wps=16, wyckoff=[['16h', '8g', '8g', '8g', '8f', '8e', '8e', '8e', '8d', '4c', '4c', '4c', '4c'], ['8f'], ['8g', '8f']]

[Pair 60/127] vol=921.5 Å³, spg=63, dims=  14.304    14.252     4.520: 1 WP choices.
WP #1: spg=63, count=1, dof=24, n_wps=16, wyckoff=[['16h', '8g', '8g', '8g', '8f', '8e', '8e', '8e', '8d', '4c', '4c', '4c', '4c'], ['8f'], ['8g', '8f']]
ID 1342-176: *120  27   63 Cmcm           2.35 16h 8g 8g 8g 8f 8e 8e 8e 8d 4c 4c 4c 4c 8f 8g 8f ,  vol=921.5 Å³ 0.367, -5.950, 0.170, 0.073

[Pair 61/127] vol=708.9 Å³, spg=63, dims=   2.947    24.775     9.710: 1 WP choices.
WP #1: spg=63, count=1, dof=24, n_wps=16, wyckoff=[['16h', '8g', '8g', '8g', '8f', '8e', '8e', '8e', '8d', '4c', '4c', '4c', '4c'], ['8f'], ['8g', '8f']]
Reached max attempt (10000); stopping further generation.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 10m 36.9s
  2) Structure inference: 24h 20m 04.7s
  Total: 24h 30m 41.6s
No acceptance; return best result in spg=166
Best inferred-SG score observed: -2.0303