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Al3CNi9_123

Solved Structure

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FormulaAl3CNi9
Crystal Systemtetragonal
Input SG123
Solved SG123
R20.9983
Chi20.0148
Rwp/Wr4.0557
Statusaccepted
Valid Structures10
Candidates130
Total Time1h 16m 12.1s
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Search Details

Phase 1 SGs160
Phase 2 Pairs124
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

[Pair 4/124] vol=109.1 Å³, spg=25, dims=   7.392     3.695     3.995: 1 WP choices.
WP #1: spg=25, count=1, dof=13, n_wps=10, wyckoff=[['2g', '1c'], ['1d'], ['2h', '2h', '1c', '1b', '1b', '1a', '1a']]

[Pair 5/124] vol=72.6 Å³, spg=25, dims=   2.793     3.515     7.391: 1 WP choices.
WP #1: spg=25, count=1, dof=13, n_wps=10, wyckoff=[['2g', '1c'], ['1d'], ['2h', '2h', '1c', '1b', '1b', '1a', '1a']]

[Pair 6/124] vol=109.1 Å³, spg=25, dims=   3.995     7.392     3.695: 1 WP choices.
WP #1: spg=25, count=1, dof=13, n_wps=10, wyckoff=[['2g', '1c'], ['1d'], ['2h', '2h', '1c', '1b', '1b', '1a', '1a']]

[Pair 7/124] vol=96.0 Å³, spg=25, dims=   5.226     5.226     3.515: 1 WP choices.
WP #1: spg=25, count=1, dof=13, n_wps=10, wyckoff=[['2g', '1c'], ['1d'], ['2h', '2h', '1c', '1b', '1b', '1a', '1a']]

[Pair 8/124] vol=96.0 Å³, spg=123, dims=   3.695     7.029: 2 WP choices.
WP #1: spg=123, count=1, dof=3, n_wps=7, wyckoff=[['2g', '1b'], ['1c'], ['4i', '2h', '2f', '1d']]
WP #2: spg=123, count=1, dof=3, n_wps=7, wyckoff=[['2h', '1d'], ['1a'], ['4i', '2h', '2e', '1c']]

[Pair 9/124] vol=109.1 Å³, spg=25, dims=   3.995     3.695     7.392: 1 WP choices.
WP #1: spg=25, count=1, dof=13, n_wps=10, wyckoff=[['2g', '1c'], ['1d'], ['2h', '2h', '1c', '1b', '1b', '1a', '1a']]

[Pair 10/124] vol=192.0 Å³, spg=123, dims=   7.391     3.515: 2 WP choices.
WP #1: spg=123, count=1, dof=3, n_wps=7, wyckoff=[['2g', '1b'], ['1c'], ['4i', '2h', '2f', '1d']]
WP #2: spg=123, count=1, dof=3, n_wps=7, wyckoff=[['2h', '1d'], ['1a'], ['4i', '2h', '2e', '1c']]

[Pair 11/124] vol=96.0 Å³, spg=25, dims=   3.515     5.226     5.226: 1 WP choices.
WP #1: spg=25, count=1, dof=13, n_wps=10, wyckoff=[['2g', '1c'], ['1d'], ['2h', '2h', '1c', '1b', '1b', '1a', '1a']]

[Pair 12/124] vol=115.2 Å³, spg=25, dims=   7.815     3.515     4.194: 1 WP choices.
WP #1: spg=25, count=1, dof=13, n_wps=10, wyckoff=[['2g', '1c'], ['1d'], ['2h', '2h', '1c', '1b', '1b', '1a', '1a']]

[Pair 13/124] vol=115.2 Å³, spg=25, dims=   4.194     7.815     3.515: 1 WP choices.
WP #1: spg=25, count=1, dof=13, n_wps=10, wyckoff=[['2g', '1c'], ['1d'], ['2h', '2h', '1c', '1b', '1b', '1a', '1a']]

[Pair 14/124] vol=218.3 Å³, spg=59, dims=   7.391     7.392     3.995: 1 WP choices.
WP #1: spg=59, count=6, dof=12, n_wps=7, wyckoff=[['4e', '2a'], ['2b'], ['8g', '4f', '4e', '2b']]

[Pair 15/124] vol=144.0 Å³, spg=123, dims=   3.695    10.544: 2 WP choices.
WP #1: spg=123, count=1, dof=3, n_wps=7, wyckoff=[['2g', '1b'], ['1c'], ['4i', '2h', '2f', '1d']]
ID  1-3: * 13   5  123 P4/mmm         7.16 2g 1b 1c 4i 2h 2f 1d ,  vol=144.0 Å³ 0.980, -5.923, 0.007, 0.085  4.056,  0.998,  0.015, -0.1, 11.9s [best-energy-ok]
ID  2-10: * 13   5  123 P4/mmm         7.16 2g 1b 1c 4i 2h 2f 1d ,  vol=144.0 Å³ 0.980, -5.922, 0.008, 0.266  4.076,  0.998,  0.015, -0.1, 2.7s
ID  3-15: * 13   5  123 P4/mmm         7.16 2g 1b 1c 4i 2h 2f 1d ,  vol=144.0 Å³ 0.980, -5.923, 0.006, 0.094  4.058,  0.998,  0.015, -0.1, 2.1s
Metrics: Wr=4.0557, R2=0.9983, Chi2=0.0148, score=-0.1278, accepted=True, E=-5.9232, dE=0.0000

Final refinement results: Wr=4.0557, R2=0.9983, Chi2=0.0148
Best structure saved to 0510/cifs/Match_Al3CNi9_123.cif
Accepted solution: spg=123, Wr=4.0557, R2=0.9983, Chi2=0.0148, score=-0.1278, E=-5.9232, dE=0.0000, 
Good fit found for spg=123, but skipping early stop because only 3 structures have been explored 
WP #2: spg=123, count=1, dof=3, n_wps=7, wyckoff=[['2h', '1d'], ['1a'], ['4i', '2h', '2e', '1c']]
ID  4-22: * 13   5  123 P4/mmm         7.16 2h 1d 1a 4i 2h 2e 1c ,  vol=144.0 Å³ 0.863, -0.246, 0.053, 0.335 32.666,  0.891,  0.961, -11.9, 21.7s
Accepted solution: spg=123, Wr=4.0557, R2=0.9983, Chi2=0.0148, score=-0.1278, E=-5.9232, dE=0.0000, 
Good fit found for spg=123, but skipping early stop because only 4 structures have been explored 

[Pair 16/124] vol=115.2 Å³, spg=25, dims=   4.194     3.515     7.815: 1 WP choices.
WP #1: spg=25, count=1, dof=13, n_wps=10, wyckoff=[['2g', '1c'], ['1d'], ['2h', '2h', '1c', '1b', '1b', '1a', '1a']]

[Pair 17/124] vol=218.3 Å³, spg=59, dims=   7.391     3.995     7.392: 1 WP choices.
WP #1: spg=59, count=6, dof=12, n_wps=7, wyckoff=[['4e', '2a'], ['2b'], ['8g', '4f', '4e', '2b']]

[Pair 18/124] vol=218.3 Å³, spg=59, dims=   3.995     7.391     7.392: 1 WP choices.
WP #1: spg=59, count=6, dof=12, n_wps=7, wyckoff=[['4e', '2a'], ['2b'], ['8g', '4f', '4e', '2b']]

[Pair 19/124] vol=192.0 Å³, spg=25, dims=   7.391     7.392     3.515: 1 WP choices.
WP #1: spg=25, count=1, dof=13, n_wps=10, wyckoff=[['2g', '1c'], ['1d'], ['2h', '2h', '1c', '1b', '1b', '1a', '1a']]

[Pair 20/124] vol=109.8 Å³, spg=25, dims=   3.696    11.371     2.613: 1 WP choices.
WP #1: spg=25, count=1, dof=13, n_wps=10, wyckoff=[['2g', '1c'], ['1d'], ['2h', '2h', '1c', '1b', '1b', '1a', '1a']]

[Pair 21/124] vol=119.6 Å³, spg=25, dims=   7.392     7.030     2.301: 1 WP choices.
WP #1: spg=25, count=1, dof=13, n_wps=10, wyckoff=[['2g', '1c'], ['1d'], ['2h', '2h', '1c', '1b', '1b', '1a', '1a']]

[Pair 22/124] vol=135.8 Å³, spg=25, dims=   5.226     7.391     3.515: 1 WP choices.
WP #1: spg=25, count=1, dof=13, n_wps=10, wyckoff=[['2g', '1c'], ['1d'], ['2h', '2h', '1c', '1b', '1b', '1a', '1a']]

[Pair 23/124] vol=109.8 Å³, spg=25, dims=   2.613    11.371     3.696: 1 WP choices.
WP #1: spg=25, count=1, dof=13, n_wps=10, wyckoff=[['2g', '1c'], ['1d'], ['2h', '2h', '1c', '1b', '1b', '1a', '1a']]

[Pair 24/124] vol=192.0 Å³, spg=25, dims=   7.391     3.515     7.392: 1 WP choices.
WP #1: spg=25, count=1, dof=13, n_wps=10, wyckoff=[['2g', '1c'], ['1d'], ['2h', '2h', '1c', '1b', '1b', '1a', '1a']]

[Pair 25/124] vol=192.0 Å³, spg=123, dims=   5.226     7.030: 2 WP choices.
WP #1: spg=123, count=1, dof=3, n_wps=7, wyckoff=[['2g', '1b'], ['1c'], ['4i', '2h', '2f', '1d']]
ID  5-15: * 13   5  123 P4/mmm         5.37 2g 1b 1c 4i 2h 2f 1d ,  vol=192.0 Å³ 0.311, -1.409, 0.060, 0.252
WP #2: spg=123, count=1, dof=3, n_wps=7, wyckoff=[['2h', '1d'], ['1a'], ['4i', '2h', '2e', '1c']]

[Pair 26/124] vol=135.8 Å³, spg=25, dims=   3.515     7.391     5.226: 1 WP choices.
WP #1: spg=25, count=1, dof=13, n_wps=10, wyckoff=[['2g', '1c'], ['1d'], ['2h', '2h', '1c', '1b', '1b', '1a', '1a']]
ID  6-5: * 13  16   25 Pmm2           7.60 2g 1c 1d 2h 2h 1c 1b 1b 1a 1a ,  vol=135.8 Å³ 0.486, -4.005, 0.178, 0.100
ID  7-22: * 13  16   25 Pmm2           7.60 2g 1c 1d 2h 2h 1c 1b 1b 1a 1a ,  vol=135.8 Å³ 0.447, -5.434, 0.199, 0.091
ID  8-31: * 13  16   25 Pmm2           7.60 2g 1c 1d 2h 2h 1c 1b 1b 1a 1a ,  vol=135.8 Å³ 0.367, -5.573, 0.169, 0.095
ID  9-38: * 13  16   25 Pmm2           7.60 2g 1c 1d 2h 2h 1c 1b 1b 1a 1a ,  vol=135.8 Å³ 0.367, -5.573, 0.168, 0.075
ID 10-51: * 13  16   25 Pmm2           7.60 2g 1c 1d 2h 2h 1c 1b 1b 1a 1a ,  vol=135.8 Å³ 0.365, -5.388, 0.212, 0.088
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Accepted solution found and structure budget reached (10/10); stopping search.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 12m 09.6s
  2) Structure inference: 1h 4m 02.6s
  Total: 1h 16m 12.1s
Best solution: spg=123, Wr=4.0557, R2=0.9983, Chi2=0.0148, score=-0.1278, E=-5.9232, dE=0.0000, 
Return best result in spg=123.
Best inferred-SG score observed: -0.1278