Hugging Face's logo

Datasets:
Seanmonami
/
mlip-stack-docker

Modalities:
Tabular
Text
Size:
10K - 100K
License:
Dataset card Data Studio Files
xet
 Community
1
Seanmonami commited on
Commit
e2d22f7
·
verified ·
1 Parent(s): 4be776d

Upload folder using huggingface_hub

Browse files
Files changed (16) hide show
  1. .gitattributes +3 -0
  2. ket_md_seeds_2026-09-23/w9/md_stoich_acohonly_s3.log +62 -0
  3. ket_md_seeds_2026-09-23/w9/md_surfvac_acohonly_s1.log +66 -0
  4. ket_md_seeds_2026-09-23/w9/md_surfvac_acohonly_s4.log +62 -0
  5. ket_md_seeds_2026-09-23/w9/stoich_acohonly_s3.extxyz +162 -0
  6. ket_md_seeds_2026-09-23/w9/stoich_acohonly_s3_uma_s3.traj +3 -0
  7. ket_md_seeds_2026-09-23/w9/stoich_acohonly_s3_uma_s3_final.extxyz +162 -0
  8. ket_md_seeds_2026-09-23/w9/stoich_acohonly_s3_uma_s3_log.json +0 -0
  9. ket_md_seeds_2026-09-23/w9/surfvac_acohonly_s1.extxyz +161 -0
  10. ket_md_seeds_2026-09-23/w9/surfvac_acohonly_s1_uma_s1.traj +3 -0
  11. ket_md_seeds_2026-09-23/w9/surfvac_acohonly_s1_uma_s1_final.extxyz +161 -0
  12. ket_md_seeds_2026-09-23/w9/surfvac_acohonly_s1_uma_s1_log.json +0 -0
  13. ket_md_seeds_2026-09-23/w9/surfvac_acohonly_s4.extxyz +161 -0
  14. ket_md_seeds_2026-09-23/w9/surfvac_acohonly_s4_uma_s4.traj +3 -0
  15. ket_md_seeds_2026-09-23/w9/surfvac_acohonly_s4_uma_s4_final.extxyz +161 -0
  16. ket_md_seeds_2026-09-23/w9/surfvac_acohonly_s4_uma_s4_log.json +0 -0
.gitattributes CHANGED
@@ -71,3 +71,6 @@ ket_md_seeds_2026-09-23/w7/surfvac_wateronly_s2_uma_s2.traj filter=lfs diff=lfs
71
  ket_md_seeds_2026-09-23/w22/stoich_acohonly_s5_uma_s5.traj filter=lfs diff=lfs merge=lfs -text
72
  ket_md_seeds_2026-09-23/w22/stoich_wateronly_s2_uma_s2.traj filter=lfs diff=lfs merge=lfs -text
73
  ket_md_seeds_2026-09-23/w22/surfvac_wateronly_s3_uma_s3.traj filter=lfs diff=lfs merge=lfs -text
 
 
 
 
71
  ket_md_seeds_2026-09-23/w22/stoich_acohonly_s5_uma_s5.traj filter=lfs diff=lfs merge=lfs -text
72
  ket_md_seeds_2026-09-23/w22/stoich_wateronly_s2_uma_s2.traj filter=lfs diff=lfs merge=lfs -text
73
  ket_md_seeds_2026-09-23/w22/surfvac_wateronly_s3_uma_s3.traj filter=lfs diff=lfs merge=lfs -text
74
+ ket_md_seeds_2026-09-23/w9/stoich_acohonly_s3_uma_s3.traj filter=lfs diff=lfs merge=lfs -text
75
+ ket_md_seeds_2026-09-23/w9/surfvac_acohonly_s1_uma_s1.traj filter=lfs diff=lfs merge=lfs -text
76
+ ket_md_seeds_2026-09-23/w9/surfvac_acohonly_s4_uma_s4.traj filter=lfs diff=lfs merge=lfs -text
ket_md_seeds_2026-09-23/w9/md_stoich_acohonly_s3.log ADDED
@@ -0,0 +1,62 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ WARNING:root:If 'dataset_list' is provided in the config, the code assumes that each dataset maps to itself. Please use 'dataset_mapping' as 'dataset_list' is deprecated and will be removed in the future.
2
+ WARNING:root:If 'dataset_list' is provided in the config, the code assumes that each dataset maps to itself. Please use 'dataset_mapping' as 'dataset_list' is deprecated and will be removed in the future.
3
+ WARNING:root:Model is being compiled this might take a while for the first time
4
+ W0923 12:07:38.329000 4787 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
5
+ first force call 18.981 s, E0 = -1336.0763 eV, natoms = 160
6
+ projected wall time for 50000 steps: 263.62 h
7
+ /workspace/md_run.py:67: DeprecationWarning: Use thermalize_momenta
8
+ MaxwellBoltzmannDistribution(at, temperature_K=T, rng=rng)
9
+ /usr/local/lib/python3.12/dist-packages/ase/md/langevin.py:102: FutureWarning: The implementation of `fixcm=True` in `Langevin` does not strictly sample the correct NVT distributions. The deviations are typically small for large systems but can be more pronounced for small systems. Use `fixcm=False` together with `ase.constraints.FixCom`. `fixcm` is deprecated since ASE 3.28.0 and will be removed in a future release.
10
+ warnings.warn(msg, FutureWarning)
11
+ step 0 0.00 ps Epot -1336.0763 T 534.7 K 0.0 step/s ETA nan h
12
+ step 1000 1.00 ps Epot -1330.1270 T 507.3 K 28.5 step/s ETA 0.48 h
13
+ step 2000 2.00 ps Epot -1329.1228 T 570.8 K 27.4 step/s ETA 0.49 h
14
+ step 3000 3.00 ps Epot -1328.2760 T 512.0 K 27.0 step/s ETA 0.48 h
15
+ step 4000 4.00 ps Epot -1329.8353 T 552.6 K 26.4 step/s ETA 0.48 h
16
+ step 5000 5.00 ps Epot -1329.6939 T 547.2 K 26.0 step/s ETA 0.48 h
17
+ step 6000 6.00 ps Epot -1328.8807 T 631.3 K 25.8 step/s ETA 0.47 h
18
+ step 7000 7.00 ps Epot -1329.6516 T 557.0 K 25.6 step/s ETA 0.47 h
19
+ step 8000 8.00 ps Epot -1329.0790 T 553.7 K 25.5 step/s ETA 0.46 h
20
+ step 9000 9.00 ps Epot -1328.3986 T 559.2 K 25.4 step/s ETA 0.45 h
21
+ step 10000 10.00 ps Epot -1328.7960 T 560.8 K 25.3 step/s ETA 0.44 h
22
+ step 11000 11.00 ps Epot -1329.3965 T 591.2 K 25.3 step/s ETA 0.43 h
23
+ step 12000 12.00 ps Epot -1328.2819 T 601.6 K 25.2 step/s ETA 0.42 h
24
+ step 13000 13.00 ps Epot -1329.6475 T 612.5 K 25.2 step/s ETA 0.41 h
25
+ step 14000 14.00 ps Epot -1330.3294 T 523.6 K 25.1 step/s ETA 0.40 h
26
+ step 15000 15.00 ps Epot -1330.8992 T 574.0 K 25.1 step/s ETA 0.39 h
27
+ step 16000 16.00 ps Epot -1329.8706 T 462.6 K 25.1 step/s ETA 0.38 h
28
+ step 17000 17.00 ps Epot -1331.1156 T 571.2 K 25.0 step/s ETA 0.37 h
29
+ step 18000 18.00 ps Epot -1329.0369 T 528.9 K 25.0 step/s ETA 0.36 h
30
+ step 19000 19.00 ps Epot -1331.5125 T 616.2 K 25.0 step/s ETA 0.34 h
31
+ step 20000 20.00 ps Epot -1330.0207 T 588.6 K 25.0 step/s ETA 0.33 h
32
+ step 21000 21.00 ps Epot -1329.4039 T 558.3 K 24.9 step/s ETA 0.32 h
33
+ step 22000 22.00 ps Epot -1330.3450 T 492.1 K 24.7 step/s ETA 0.31 h
34
+ step 23000 23.00 ps Epot -1331.1098 T 497.7 K 24.5 step/s ETA 0.31 h
35
+ step 24000 24.00 ps Epot -1329.6711 T 505.9 K 24.3 step/s ETA 0.30 h
36
+ step 25000 25.00 ps Epot -1330.0843 T 483.0 K 24.1 step/s ETA 0.29 h
37
+ step 26000 26.00 ps Epot -1330.8084 T 536.4 K 23.7 step/s ETA 0.28 h
38
+ step 27000 27.00 ps Epot -1329.7806 T 556.6 K 23.2 step/s ETA 0.28 h
39
+ step 28000 28.00 ps Epot -1330.0686 T 558.2 K 22.6 step/s ETA 0.27 h
40
+ step 29000 29.00 ps Epot -1329.8628 T 480.6 K 22.2 step/s ETA 0.26 h
41
+ step 30000 30.00 ps Epot -1330.5576 T 479.7 K 21.8 step/s ETA 0.26 h
42
+ step 31000 31.00 ps Epot -1330.3272 T 629.9 K 21.5 step/s ETA 0.25 h
43
+ step 32000 32.00 ps Epot -1330.4773 T 492.3 K 21.0 step/s ETA 0.24 h
44
+ step 33000 33.00 ps Epot -1330.7794 T 504.9 K 20.5 step/s ETA 0.23 h
45
+ step 34000 34.00 ps Epot -1331.1028 T 527.0 K 20.1 step/s ETA 0.22 h
46
+ step 35000 35.00 ps Epot -1330.3363 T 468.7 K 19.7 step/s ETA 0.21 h
47
+ step 36000 36.00 ps Epot -1330.1765 T 524.6 K 19.3 step/s ETA 0.20 h
48
+ step 37000 37.00 ps Epot -1330.6096 T 503.0 K 19.0 step/s ETA 0.19 h
49
+ step 38000 38.00 ps Epot -1331.1849 T 592.7 K 18.7 step/s ETA 0.18 h
50
+ step 39000 39.00 ps Epot -1328.7697 T 516.2 K 18.6 step/s ETA 0.16 h
51
+ step 40000 40.00 ps Epot -1330.1819 T 565.7 K 18.5 step/s ETA 0.15 h
52
+ step 41000 41.00 ps Epot -1329.8648 T 508.5 K 18.4 step/s ETA 0.14 h
53
+ step 42000 42.00 ps Epot -1329.7887 T 573.7 K 18.2 step/s ETA 0.12 h
54
+ step 43000 43.00 ps Epot -1329.5345 T 543.2 K 18.0 step/s ETA 0.11 h
55
+ step 44000 44.00 ps Epot -1328.8807 T 527.5 K 17.7 step/s ETA 0.09 h
56
+ step 45000 45.00 ps Epot -1329.9094 T 567.9 K 17.5 step/s ETA 0.08 h
57
+ step 46000 46.00 ps Epot -1329.3988 T 568.1 K 17.3 step/s ETA 0.06 h
58
+ step 47000 47.00 ps Epot -1329.3353 T 499.3 K 17.2 step/s ETA 0.05 h
59
+ step 48000 48.00 ps Epot -1329.6917 T 516.0 K 17.0 step/s ETA 0.03 h
60
+ step 49000 49.00 ps Epot -1329.0047 T 569.1 K 17.0 step/s ETA 0.02 h
61
+ step 50000 50.00 ps Epot -1330.0289 T 533.2 K 17.0 step/s ETA 0.00 h
62
+ DONE /workspace/seeds/out/stoich_acohonly_s3_uma_s3.traj frames=1001 wall=0.81 h
ket_md_seeds_2026-09-23/w9/md_surfvac_acohonly_s1.log ADDED
@@ -0,0 +1,66 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ WARNING:root:If 'dataset_list' is provided in the config, the code assumes that each dataset maps to itself. Please use 'dataset_mapping' as 'dataset_list' is deprecated and will be removed in the future.
2
+ WARNING:root:If 'dataset_list' is provided in the config, the code assumes that each dataset maps to itself. Please use 'dataset_mapping' as 'dataset_list' is deprecated and will be removed in the future.
3
+ WARNING:root:Model is being compiled this might take a while for the first time
4
+ W0923 11:26:13.226000 690 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
5
+ /usr/local/lib/python3.12/dist-packages/torch/_inductor/compile_fx.py:282: UserWarning: TensorFloat32 tensor cores for float32 matrix multiplication available but not enabled. Consider setting `torch.set_float32_matmul_precision('high')` for better performance.
6
+ warnings.warn(
7
+ /usr/local/lib/python3.12/dist-packages/torch/_inductor/lowering.py:1696: FutureWarning: `torch._prims_common.check` is deprecated and will be removed in the future. Please use `torch._check*` functions instead.
8
+ check(
9
+ first force call 41.906 s, E0 = -1327.3482 eV, natoms = 159
10
+ projected wall time for 50000 steps: 582.03 h
11
+ /workspace/md_run.py:67: DeprecationWarning: Use thermalize_momenta
12
+ MaxwellBoltzmannDistribution(at, temperature_K=T, rng=rng)
13
+ /usr/local/lib/python3.12/dist-packages/ase/md/langevin.py:102: FutureWarning: The implementation of `fixcm=True` in `Langevin` does not strictly sample the correct NVT distributions. The deviations are typically small for large systems but can be more pronounced for small systems. Use `fixcm=False` together with `ase.constraints.FixCom`. `fixcm` is deprecated since ASE 3.28.0 and will be removed in a future release.
14
+ warnings.warn(msg, FutureWarning)
15
+ step 0 0.00 ps Epot -1327.3482 T 423.5 K 0.0 step/s ETA nan h
16
+ step 1000 1.00 ps Epot -1324.5739 T 546.9 K 20.6 step/s ETA 0.66 h
17
+ step 2000 2.00 ps Epot -1324.0251 T 538.2 K 17.2 step/s ETA 0.78 h
18
+ step 3000 3.00 ps Epot -1323.6933 T 494.3 K 15.6 step/s ETA 0.83 h
19
+ step 4000 4.00 ps Epot -1325.2100 T 604.5 K 14.8 step/s ETA 0.86 h
20
+ step 5000 5.00 ps Epot -1324.4725 T 489.2 K 14.3 step/s ETA 0.87 h
21
+ step 6000 6.00 ps Epot -1325.4967 T 447.1 K 14.0 step/s ETA 0.87 h
22
+ step 7000 7.00 ps Epot -1324.1112 T 451.5 K 13.8 step/s ETA 0.87 h
23
+ step 8000 8.00 ps Epot -1323.9889 T 541.1 K 13.6 step/s ETA 0.86 h
24
+ step 9000 9.00 ps Epot -1325.3883 T 589.1 K 13.6 step/s ETA 0.84 h
25
+ step 10000 10.00 ps Epot -1323.9472 T 453.0 K 13.6 step/s ETA 0.82 h
26
+ step 11000 11.00 ps Epot -1324.1633 T 576.5 K 13.6 step/s ETA 0.80 h
27
+ step 12000 12.00 ps Epot -1324.3601 T 587.5 K 13.9 step/s ETA 0.76 h
28
+ step 13000 13.00 ps Epot -1323.7737 T 546.7 K 14.3 step/s ETA 0.72 h
29
+ step 14000 14.00 ps Epot -1323.5776 T 610.6 K 14.6 step/s ETA 0.68 h
30
+ step 15000 15.00 ps Epot -1324.5795 T 564.3 K 14.9 step/s ETA 0.65 h
31
+ step 16000 16.00 ps Epot -1324.6785 T 505.8 K 15.3 step/s ETA 0.62 h
32
+ step 17000 17.00 ps Epot -1324.7170 T 547.4 K 15.6 step/s ETA 0.59 h
33
+ step 18000 18.00 ps Epot -1324.6002 T 597.6 K 15.9 step/s ETA 0.56 h
34
+ step 19000 19.00 ps Epot -1324.0574 T 579.7 K 16.2 step/s ETA 0.53 h
35
+ step 20000 20.00 ps Epot -1324.3105 T 627.2 K 16.4 step/s ETA 0.51 h
36
+ step 21000 21.00 ps Epot -1324.5125 T 599.1 K 16.7 step/s ETA 0.48 h
37
+ step 22000 22.00 ps Epot -1323.6439 T 561.5 K 16.9 step/s ETA 0.46 h
38
+ step 23000 23.00 ps Epot -1324.3246 T 580.4 K 17.1 step/s ETA 0.44 h
39
+ step 24000 24.00 ps Epot -1324.4387 T 640.8 K 17.4 step/s ETA 0.42 h
40
+ step 25000 25.00 ps Epot -1325.3035 T 628.3 K 17.6 step/s ETA 0.40 h
41
+ step 26000 26.00 ps Epot -1323.8812 T 442.8 K 17.8 step/s ETA 0.38 h
42
+ step 27000 27.00 ps Epot -1324.4845 T 559.0 K 17.9 step/s ETA 0.36 h
43
+ step 28000 28.00 ps Epot -1325.3502 T 527.2 K 18.1 step/s ETA 0.34 h
44
+ step 29000 29.00 ps Epot -1324.7061 T 466.9 K 18.3 step/s ETA 0.32 h
45
+ step 30000 30.00 ps Epot -1325.6306 T 572.9 K 18.5 step/s ETA 0.30 h
46
+ step 31000 31.00 ps Epot -1323.2259 T 555.4 K 18.6 step/s ETA 0.28 h
47
+ step 32000 32.00 ps Epot -1324.1012 T 586.7 K 18.8 step/s ETA 0.27 h
48
+ step 33000 33.00 ps Epot -1325.1215 T 532.7 K 18.9 step/s ETA 0.25 h
49
+ step 34000 34.00 ps Epot -1325.1567 T 483.0 K 19.0 step/s ETA 0.23 h
50
+ step 35000 35.00 ps Epot -1325.0597 T 571.4 K 19.1 step/s ETA 0.22 h
51
+ step 36000 36.00 ps Epot -1325.4994 T 588.5 K 19.3 step/s ETA 0.20 h
52
+ step 37000 37.00 ps Epot -1323.7486 T 532.3 K 19.4 step/s ETA 0.19 h
53
+ step 38000 38.00 ps Epot -1324.6853 T 604.6 K 19.5 step/s ETA 0.17 h
54
+ step 39000 39.00 ps Epot -1323.6462 T 522.2 K 19.6 step/s ETA 0.16 h
55
+ step 40000 40.00 ps Epot -1324.4225 T 460.7 K 19.7 step/s ETA 0.14 h
56
+ step 41000 41.00 ps Epot -1324.7053 T 530.3 K 19.8 step/s ETA 0.13 h
57
+ step 42000 42.00 ps Epot -1324.5085 T 550.4 K 19.9 step/s ETA 0.11 h
58
+ step 43000 43.00 ps Epot -1324.1798 T 480.6 K 20.0 step/s ETA 0.10 h
59
+ step 44000 44.00 ps Epot -1323.9445 T 489.8 K 20.1 step/s ETA 0.08 h
60
+ step 45000 45.00 ps Epot -1323.8990 T 494.8 K 20.2 step/s ETA 0.07 h
61
+ step 46000 46.00 ps Epot -1323.8617 T 591.9 K 20.2 step/s ETA 0.05 h
62
+ step 47000 47.00 ps Epot -1323.9500 T 566.9 K 20.3 step/s ETA 0.04 h
63
+ step 48000 48.00 ps Epot -1324.1815 T 544.0 K 20.4 step/s ETA 0.03 h
64
+ step 49000 49.00 ps Epot -1324.6142 T 539.8 K 20.5 step/s ETA 0.01 h
65
+ step 50000 50.00 ps Epot -1323.5919 T 559.5 K 20.5 step/s ETA 0.00 h
66
+ DONE /workspace/seeds/out/surfvac_acohonly_s1_uma_s1.traj frames=1001 wall=0.68 h
ket_md_seeds_2026-09-23/w9/md_surfvac_acohonly_s4.log ADDED
@@ -0,0 +1,62 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ WARNING:root:If 'dataset_list' is provided in the config, the code assumes that each dataset maps to itself. Please use 'dataset_mapping' as 'dataset_list' is deprecated and will be removed in the future.
2
+ WARNING:root:If 'dataset_list' is provided in the config, the code assumes that each dataset maps to itself. Please use 'dataset_mapping' as 'dataset_list' is deprecated and will be removed in the future.
3
+ WARNING:root:Model is being compiled this might take a while for the first time
4
+ W0923 12:57:00.710000 5181 torch/_logging/_internal.py:1154] [3/0] Profiler function <class 'torch.autograd.profiler.record_function'> will be ignored
5
+ first force call 19.464 s, E0 = -1327.8147 eV, natoms = 159
6
+ projected wall time for 50000 steps: 270.34 h
7
+ /workspace/md_run.py:67: DeprecationWarning: Use thermalize_momenta
8
+ MaxwellBoltzmannDistribution(at, temperature_K=T, rng=rng)
9
+ /usr/local/lib/python3.12/dist-packages/ase/md/langevin.py:102: FutureWarning: The implementation of `fixcm=True` in `Langevin` does not strictly sample the correct NVT distributions. The deviations are typically small for large systems but can be more pronounced for small systems. Use `fixcm=False` together with `ase.constraints.FixCom`. `fixcm` is deprecated since ASE 3.28.0 and will be removed in a future release.
10
+ warnings.warn(msg, FutureWarning)
11
+ step 0 0.00 ps Epot -1327.8147 T 541.2 K 0.0 step/s ETA nan h
12
+ step 1000 1.00 ps Epot -1324.1272 T 480.2 K 24.4 step/s ETA 0.56 h
13
+ step 2000 2.00 ps Epot -1323.5366 T 474.7 K 23.2 step/s ETA 0.57 h
14
+ step 3000 3.00 ps Epot -1324.6792 T 572.5 K 22.8 step/s ETA 0.57 h
15
+ step 4000 4.00 ps Epot -1324.8801 T 618.2 K 22.7 step/s ETA 0.56 h
16
+ step 5000 5.00 ps Epot -1325.1874 T 496.9 K 22.8 step/s ETA 0.55 h
17
+ step 6000 6.00 ps Epot -1325.3492 T 535.2 K 22.9 step/s ETA 0.53 h
18
+ step 7000 7.00 ps Epot -1325.2096 T 563.2 K 23.0 step/s ETA 0.52 h
19
+ step 8000 8.00 ps Epot -1323.7248 T 576.1 K 23.0 step/s ETA 0.51 h
20
+ step 9000 9.00 ps Epot -1324.3463 T 561.0 K 23.1 step/s ETA 0.49 h
21
+ step 10000 10.00 ps Epot -1324.1472 T 572.1 K 23.1 step/s ETA 0.48 h
22
+ step 11000 11.00 ps Epot -1324.5092 T 529.2 K 23.0 step/s ETA 0.47 h
23
+ step 12000 12.00 ps Epot -1324.3824 T 564.0 K 22.9 step/s ETA 0.46 h
24
+ step 13000 13.00 ps Epot -1322.8100 T 531.2 K 22.6 step/s ETA 0.45 h
25
+ step 14000 14.00 ps Epot -1324.3500 T 519.0 K 22.4 step/s ETA 0.45 h
26
+ step 15000 15.00 ps Epot -1325.3334 T 525.3 K 22.1 step/s ETA 0.44 h
27
+ step 16000 16.00 ps Epot -1324.9233 T 530.8 K 21.9 step/s ETA 0.43 h
28
+ step 17000 17.00 ps Epot -1324.5947 T 554.5 K 21.6 step/s ETA 0.42 h
29
+ step 18000 18.00 ps Epot -1325.0894 T 478.3 K 21.3 step/s ETA 0.42 h
30
+ step 19000 19.00 ps Epot -1324.0286 T 526.2 K 21.1 step/s ETA 0.41 h
31
+ step 20000 20.00 ps Epot -1324.4267 T 578.1 K 21.0 step/s ETA 0.40 h
32
+ step 21000 21.00 ps Epot -1325.2904 T 563.1 K 21.0 step/s ETA 0.38 h
33
+ step 22000 22.00 ps Epot -1324.5046 T 530.1 K 21.1 step/s ETA 0.37 h
34
+ step 23000 23.00 ps Epot -1325.5491 T 554.7 K 21.1 step/s ETA 0.36 h
35
+ step 24000 24.00 ps Epot -1323.5258 T 538.3 K 21.2 step/s ETA 0.34 h
36
+ step 25000 25.00 ps Epot -1324.5049 T 526.5 K 21.3 step/s ETA 0.33 h
37
+ step 26000 26.00 ps Epot -1323.8626 T 507.4 K 21.4 step/s ETA 0.31 h
38
+ step 27000 27.00 ps Epot -1324.4912 T 500.4 K 21.5 step/s ETA 0.30 h
39
+ step 28000 28.00 ps Epot -1324.6825 T 572.4 K 21.6 step/s ETA 0.28 h
40
+ step 29000 29.00 ps Epot -1325.1435 T 564.5 K 21.7 step/s ETA 0.27 h
41
+ step 30000 30.00 ps Epot -1324.0304 T 540.5 K 21.8 step/s ETA 0.26 h
42
+ step 31000 31.00 ps Epot -1323.9528 T 630.9 K 21.8 step/s ETA 0.24 h
43
+ step 32000 32.00 ps Epot -1324.3065 T 578.6 K 21.9 step/s ETA 0.23 h
44
+ step 33000 33.00 ps Epot -1324.0104 T 623.2 K 21.8 step/s ETA 0.22 h
45
+ step 34000 34.00 ps Epot -1324.6564 T 592.0 K 21.5 step/s ETA 0.21 h
46
+ step 35000 35.00 ps Epot -1325.9148 T 570.2 K 21.3 step/s ETA 0.20 h
47
+ step 36000 36.00 ps Epot -1325.1056 T 489.6 K 21.2 step/s ETA 0.18 h
48
+ step 37000 37.00 ps Epot -1323.0830 T 515.3 K 20.9 step/s ETA 0.17 h
49
+ step 38000 38.00 ps Epot -1323.2939 T 569.4 K 20.5 step/s ETA 0.16 h
50
+ step 39000 39.00 ps Epot -1324.4525 T 623.4 K 20.4 step/s ETA 0.15 h
51
+ step 40000 40.00 ps Epot -1324.0109 T 481.9 K 20.4 step/s ETA 0.14 h
52
+ step 41000 41.00 ps Epot -1323.9953 T 516.5 K 20.3 step/s ETA 0.12 h
53
+ step 42000 42.00 ps Epot -1323.6911 T 568.2 K 20.3 step/s ETA 0.11 h
54
+ step 43000 43.00 ps Epot -1324.1665 T 578.8 K 20.3 step/s ETA 0.10 h
55
+ step 44000 44.00 ps Epot -1324.2514 T 523.0 K 20.3 step/s ETA 0.08 h
56
+ step 45000 45.00 ps Epot -1325.6801 T 593.4 K 20.4 step/s ETA 0.07 h
57
+ step 46000 46.00 ps Epot -1323.6706 T 462.9 K 20.4 step/s ETA 0.05 h
58
+ step 47000 47.00 ps Epot -1324.1587 T 501.3 K 20.5 step/s ETA 0.04 h
59
+ step 48000 48.00 ps Epot -1323.8302 T 575.1 K 20.5 step/s ETA 0.03 h
60
+ step 49000 49.00 ps Epot -1324.5910 T 596.9 K 20.6 step/s ETA 0.01 h
61
+ step 50000 50.00 ps Epot -1323.7543 T 543.3 K 20.7 step/s ETA 0.00 h
62
+ DONE /workspace/seeds/out/surfvac_acohonly_s4_uma_s4.traj frames=1001 wall=0.67 h
ket_md_seeds_2026-09-23/w9/stoich_acohonly_s3.extxyz ADDED
@@ -0,0 +1,162 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 160
2
+ Lattice="15.304619172001633 0.0 -2.4611704735171115e-15 7.65230958600082 13.254188998199773 -2.4611704735171115e-15 0.0 0.0 56.23276151853117" Properties=species:S:1:pos:R:3:bulk_wyckoff:S:1:bulk_equivalent:I:1 pbc="T T T"
3
+ Ce 9.56538698 5.52257875 24.99233845 a 0
4
+ Ce 13.39154178 12.14967325 24.99233845 a 0
5
+ Ce 17.21769657 5.52257875 24.99233845 a 0
6
+ Ce 21.04385136 12.14967325 24.99233845 a 0
7
+ Ce 5.73923219 5.52257875 24.99233845 a 0
8
+ Ce 9.56538698 12.14967325 24.99233845 a 0
9
+ Ce 13.39154178 5.52257875 24.99233845 a 0
10
+ Ce 17.21769657 12.14967325 24.99233845 a 0
11
+ Ce 7.65230959 2.20903150 24.99233845 a 0
12
+ Ce 11.47846438 8.83612600 24.99233845 a 0
13
+ Ce 15.30461917 2.20903150 24.99233845 a 0
14
+ Ce 19.13077397 8.83612600 24.99233845 a 0
15
+ Ce 3.82615479 2.20903150 24.99233845 a 0
16
+ Ce 7.65230959 8.83612600 24.99233845 a 0
17
+ Ce 11.47846438 2.20903150 24.99233845 a 0
18
+ Ce 15.30461917 8.83612600 24.99233845 a 0
19
+ Ce 5.73923219 3.31354725 28.11638076 a 0
20
+ Ce 9.56538698 9.94064175 28.11638076 a 0
21
+ Ce 13.39154178 3.31354725 28.11638076 a 0
22
+ Ce 17.21769657 9.94064175 28.11638076 a 0
23
+ Ce 1.91307740 3.31354725 28.11638076 a 0
24
+ Ce 5.73923219 9.94064175 28.11638076 a 0
25
+ Ce 9.56538698 3.31354725 28.11638076 a 0
26
+ Ce 13.39154178 9.94064175 28.11638076 a 0
27
+ Ce 3.82615479 0.00000000 28.11638076 a 0
28
+ Ce 7.65230959 6.62709450 28.11638076 a 0
29
+ Ce 11.47846438 0.00000000 28.11638076 a 0
30
+ Ce 15.30461917 6.62709450 28.11638076 a 0
31
+ Ce 0.00000000 0.00000000 28.11638076 a 0
32
+ Ce 3.82615479 6.62709450 28.11638076 a 0
33
+ Ce 7.65230959 0.00000000 28.11638076 a 0
34
+ Ce 11.47846438 6.62709450 28.11638076 a 0
35
+ Ce 1.91307740 1.10451575 31.24042307 a 0
36
+ Ce 5.73923219 7.73161025 31.24042307 a 0
37
+ Ce 9.56538698 1.10451575 31.24042307 a 0
38
+ Ce 13.39154178 7.73161025 31.24042307 a 0
39
+ Ce 5.73923219 1.10451575 31.24042307 a 0
40
+ Ce 9.56538698 7.73161025 31.24042307 a 0
41
+ Ce 13.39154178 1.10451575 31.24042307 a 0
42
+ Ce 17.21769657 7.73161025 31.24042307 a 0
43
+ Ce 3.82615479 4.41806300 31.24042307 a 0
44
+ Ce 7.65230959 11.04515750 31.24042307 a 0
45
+ Ce 11.47846438 4.41806300 31.24042307 a 0
46
+ Ce 15.30461917 11.04515750 31.24042307 a 0
47
+ Ce 7.65230959 4.41806300 31.24042307 a 0
48
+ Ce 11.47846438 11.04515750 31.24042307 a 0
49
+ Ce 15.30461917 4.41806300 31.24042307 a 0
50
+ Ce 19.13077397 11.04515750 31.24042307 a 0
51
+ O 3.82615479 4.41806300 24.21132788 c 4
52
+ O 7.65230959 11.04515750 24.21132788 c 4
53
+ O 11.47846438 4.41806300 24.21132788 c 4
54
+ O 15.30461917 11.04515750 24.21132788 c 4
55
+ O 0.00000000 0.00000000 25.77334903 c 4
56
+ O 3.82615479 6.62709450 25.77334903 c 4
57
+ O 7.65230959 0.00000000 25.77334903 c 4
58
+ O 11.47846438 6.62709450 25.77334903 c 4
59
+ O 5.73923219 1.10451575 24.21132788 c 4
60
+ O 9.56538698 7.73161025 24.21132788 c 4
61
+ O 13.39154178 1.10451575 24.21132788 c 4
62
+ O 17.21769657 7.73161025 24.21132788 c 4
63
+ O 3.82615479 0.00000000 25.77334903 c 4
64
+ O 7.65230959 6.62709450 25.77334903 c 4
65
+ O 11.47846438 0.00000000 25.77334903 c 4
66
+ O 15.30461917 6.62709450 25.77334903 c 4
67
+ O 1.91307740 1.10451575 24.21132788 c 4
68
+ O 5.73923219 7.73161025 24.21132788 c 4
69
+ O 9.56538698 1.10451575 24.21132788 c 4
70
+ O 13.39154178 7.73161025 24.21132788 c 4
71
+ O 5.73923219 3.31354725 25.77334903 c 4
72
+ O 9.56538698 9.94064175 25.77334903 c 4
73
+ O 13.39154178 3.31354725 25.77334903 c 4
74
+ O 17.21769657 9.94064175 25.77334903 c 4
75
+ O 7.65230959 4.41806300 24.21132788 c 4
76
+ O 11.47846438 11.04515750 24.21132788 c 4
77
+ O 15.30461917 4.41806300 24.21132788 c 4
78
+ O 19.13077397 11.04515750 24.21132788 c 4
79
+ O 1.91307740 3.31354725 25.77334903 c 4
80
+ O 5.73923219 9.94064175 25.77334903 c 4
81
+ O 9.56538698 3.31354725 25.77334903 c 4
82
+ O 13.39154178 9.94064175 25.77334903 c 4
83
+ O 7.65230959 2.20903150 27.33537018 c 4
84
+ O 11.47846438 8.83612600 27.33537018 c 4
85
+ O 15.30461917 2.20903150 27.33537018 c 4
86
+ O 19.13077397 8.83612600 27.33537018 c 4
87
+ O 7.65230959 4.41806300 28.89739134 c 4
88
+ O 11.47846438 11.04515750 28.89739134 c 4
89
+ O 15.30461917 4.41806300 28.89739134 c 4
90
+ O 19.13077397 11.04515750 28.89739134 c 4
91
+ O 5.73923219 5.52257875 27.33537018 c 4
92
+ O 9.56538698 12.14967325 27.33537018 c 4
93
+ O 13.39154178 5.52257875 27.33537018 c 4
94
+ O 17.21769657 12.14967325 27.33537018 c 4
95
+ O 3.82615479 4.41806300 28.89739134 c 4
96
+ O 7.65230959 11.04515750 28.89739134 c 4
97
+ O 11.47846438 4.41806300 28.89739134 c 4
98
+ O 15.30461917 11.04515750 28.89739134 c 4
99
+ O 9.56538698 5.52257875 27.33537018 c 4
100
+ O 13.39154178 12.14967325 27.33537018 c 4
101
+ O 17.21769657 5.52257875 27.33537018 c 4
102
+ O 21.04385136 12.14967325 27.33537018 c 4
103
+ O 1.91307740 1.10451575 28.89739134 c 4
104
+ O 5.73923219 7.73161025 28.89739134 c 4
105
+ O 9.56538698 1.10451575 28.89739134 c 4
106
+ O 13.39154178 7.73161025 28.89739134 c 4
107
+ O 3.82615479 2.20903150 27.33537018 c 4
108
+ O 7.65230959 8.83612600 27.33537018 c 4
109
+ O 11.47846438 2.20903150 27.33537018 c 4
110
+ O 15.30461917 8.83612600 27.33537018 c 4
111
+ O 5.73923219 1.10451575 28.89739134 c 4
112
+ O 9.56538698 7.73161025 28.89739134 c 4
113
+ O 13.39154178 1.10451575 28.89739134 c 4
114
+ O 17.21769657 7.73161025 28.89739134 c 4
115
+ O 3.82615479 0.00000000 30.45941249 c 4
116
+ O 7.65230959 6.62709450 30.45941249 c 4
117
+ O 11.47846438 0.00000000 30.45941249 c 4
118
+ O 15.30461917 6.62709450 30.45941249 c 4
119
+ O 3.82615479 2.20903150 32.02143364 c 4
120
+ O 7.65230959 8.83612600 32.02143364 c 4
121
+ O 11.47846438 2.20903150 32.02143364 c 4
122
+ O 15.30461917 8.83612600 32.02143364 c 4
123
+ O 1.91307740 3.31354725 30.45941249 c 4
124
+ O 5.73923219 9.94064175 30.45941249 c 4
125
+ O 9.56538698 3.31354725 30.45941249 c 4
126
+ O 13.39154178 9.94064175 30.45941249 c 4
127
+ O 7.65230959 2.20903150 32.02143364 c 4
128
+ O 11.47846438 8.83612600 32.02143364 c 4
129
+ O 15.30461917 2.20903150 32.02143364 c 4
130
+ O 19.13077397 8.83612600 32.02143364 c 4
131
+ O 5.73923219 3.31354725 30.45941249 c 4
132
+ O 9.56538698 9.94064175 30.45941249 c 4
133
+ O 13.39154178 3.31354725 30.45941249 c 4
134
+ O 17.21769657 9.94064175 30.45941249 c 4
135
+ O 9.56538698 5.52257875 32.02143364 c 4
136
+ O 13.39154178 12.14967325 32.02143364 c 4
137
+ O 17.21769657 5.52257875 32.02143364 c 4
138
+ O 21.04385136 12.14967325 32.02143364 c 4
139
+ O 0.00000000 0.00000000 30.45941249 c 4
140
+ O 3.82615479 6.62709450 30.45941249 c 4
141
+ O 7.65230959 0.00000000 30.45941249 c 4
142
+ O 11.47846438 6.62709450 30.45941249 c 4
143
+ O 5.73923219 5.52257875 32.02143364 c 4
144
+ O 9.56538698 12.14967325 32.02143364 c 4
145
+ O 13.39154178 5.52257875 32.02143364 c 4
146
+ O 17.21769657 12.14967325 32.02143364 c 4
147
+ C 11.06459400 5.09002800 38.89211900 0 0
148
+ O 12.07063300 4.40807000 38.95368700 0 0
149
+ O 11.04839300 6.40609300 39.23990700 0 0
150
+ H 11.96440800 6.61309200 39.51722700 0 0
151
+ C 9.70746100 4.63671400 38.44206600 0 0
152
+ H 9.75200100 3.58357900 38.17141400 0 0
153
+ H 8.98291600 4.78954000 39.24468600 0 0
154
+ H 9.38494400 5.23285900 37.58584500 0 0
155
+ C 4.63028700 3.60336900 36.33404400 0 0
156
+ O 3.88909900 4.54735200 36.13277500 0 0
157
+ O 4.16783100 2.34300300 36.55956200 0 0
158
+ H 3.19201800 2.41259400 36.51731400 0 0
159
+ C 6.12931300 3.64016600 36.37166500 0 0
160
+ H 6.46833400 4.65793600 36.18853000 0 0
161
+ H 6.48212700 3.29461600 37.34564500 0 0
162
+ H 6.53366000 2.96583500 35.61383700 0 0
ket_md_seeds_2026-09-23/w9/stoich_acohonly_s3_uma_s3.traj ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:05726a90077ba0be54d086396017330017d91b687c49b9094633e6ee5be7cce7
3
+ size 10284867
ket_md_seeds_2026-09-23/w9/stoich_acohonly_s3_uma_s3_final.extxyz ADDED
@@ -0,0 +1,162 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 160
2
+ Lattice="15.304619172001633 0.0 -2.4611704735171115e-15 7.65230958600082 13.254188998199773 -2.4611704735171115e-15 0.0 0.0 56.23276151853117" Properties=species:S:1:pos:R:3:move_mask:L:1:bulk_wyckoff:S:1:bulk_equivalent:I:1:momenta:R:3:forces:R:3 charge=0 spin=0 energy=-1330.0289265996275 free_energy=-1330.0289265996275 stress="0.0030678377653353826 -3.3282937695577684e-05 -0.0007117669973247271 -3.3282937695577684e-05 0.00342742545701768 -0.000332085454449696 -0.0007117669973247271 -0.000332085454449696 -0.0004910147005074438" pbc="T T T"
3
+ Ce 9.56538698 5.52257875 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.69130701 -0.29357624 -0.31577414
4
+ Ce 13.39154178 12.14967325 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.02625218 -0.16012499 -0.56135350
5
+ Ce 17.21769657 5.52257875 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.24822462 0.18237893 -0.30866000
6
+ Ce 21.04385136 12.14967325 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.31998733 0.41727570 0.00729245
7
+ Ce 5.73923219 5.52257875 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.39109027 0.02039730 -0.19331688
8
+ Ce 9.56538698 12.14967325 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.43748203 0.21890523 -0.05500502
9
+ Ce 13.39154178 5.52257875 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.19898254 -0.07261604 -0.10197742
10
+ Ce 17.21769657 12.14967325 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.31032789 -0.75957441 -0.13316357
11
+ Ce 7.65230959 2.20903150 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.02795175 0.10178465 -0.30021605
12
+ Ce 11.47846438 8.83612600 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.07041435 -0.28425255 0.16347753
13
+ Ce 15.30461917 2.20903150 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.09204684 -0.12467858 0.36219603
14
+ Ce 19.13077397 8.83612600 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.62172067 0.04159957 -0.54309535
15
+ Ce 3.82615479 2.20903150 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.43050158 0.11820704 -0.20648083
16
+ Ce 7.65230959 8.83612600 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.05515998 0.21901163 -0.11487363
17
+ Ce 11.47846438 2.20903150 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.38448262 0.17044783 -0.35041386
18
+ Ce 15.30461917 8.83612600 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.48269427 -0.14052592 -0.37918851
19
+ Ce 5.63265278 3.28944876 28.05998071 T a 0 -0.67489283 0.22882774 1.76302738 0.78105283 0.68498588 0.57340723
20
+ Ce 9.48742889 9.98061154 28.12737910 T a 0 3.68336497 1.92820351 -0.48396475 0.84545779 -0.83644265 0.43660778
21
+ Ce 13.30285161 3.31418683 28.28011636 T a 0 0.10097561 -1.93831293 0.98961826 1.60855889 -0.74139285 -1.02668381
22
+ Ce 17.14700138 9.88271681 28.30356015 T a 0 0.60274959 -5.50972548 -3.08904825 0.89248228 0.99607563 -0.72945338
23
+ Ce 1.93933880 3.43145049 28.12528400 T a 0 2.69506149 0.27066186 2.71884872 -0.40661490 -1.29344928 -0.73342073
24
+ Ce 5.67032332 9.85976631 28.10804032 T a 0 4.44443283 -3.92040569 -0.18327286 0.46435487 0.81830680 0.97636044
25
+ Ce 9.63715053 3.10748491 28.19440888 T a 0 -2.97100346 2.86330995 2.64735635 -1.60651350 1.97684526 -0.01017751
26
+ Ce 13.41989629 9.97404069 28.07608018 T a 0 0.48882195 -4.05162723 1.39007084 -0.45812711 -0.95396167 0.66366279
27
+ Ce 3.81599718 -0.15636811 28.12904165 T a 0 -1.90962019 0.89631364 1.64179042 -0.68914843 1.10497606 0.04663429
28
+ Ce 7.79740569 6.48043375 28.02140769 T a 0 -1.41338044 1.83377243 5.41588614 -1.00279188 0.70384139 1.72639525
29
+ Ce 11.42196749 -0.09681591 28.10709181 T a 0 -0.71417205 0.02317692 0.48047721 1.07321441 -0.20037837 1.27709198
30
+ Ce 15.28213732 6.71003336 28.20933664 T a 0 -2.23419126 0.80404659 -0.27011842 0.11831325 -0.32740688 -1.04763615
31
+ Ce -0.13080928 0.02394236 28.32601068 T a 0 2.69490774 -2.72752944 1.64686076 0.54632741 0.59211868 -0.92753220
32
+ Ce 3.86823070 6.68139010 28.10043560 T a 0 3.91601457 -4.16752253 -3.49827270 -0.33518168 -0.85309553 -0.02562175
33
+ Ce 7.60440221 0.03063287 28.13658030 T a 0 -3.95943976 3.69371680 -0.45435074 0.21937153 -0.66224527 0.45163596
34
+ Ce 11.49760238 6.64053781 28.16175052 T a 0 1.12542407 -1.37301422 -1.06085219 0.33677515 0.34311047 -0.42465320
35
+ Ce 1.98401359 1.09472571 31.31097016 T a 0 0.82806087 2.07262575 -2.43035432 -0.42719191 -0.20755437 -0.45643827
36
+ Ce 5.70923823 7.66482833 31.13545878 T a 0 -4.30550855 0.60127606 -1.94904504 0.50132149 -0.28401771 1.60113108
37
+ Ce 9.52459292 1.19499143 31.48841108 T a 0 -2.74831133 -2.78387980 -0.85127753 0.98086411 -1.09628177 0.02150095
38
+ Ce 13.37579597 7.84430251 31.42137002 T a 0 -1.77754923 0.33958524 -2.11440883 0.30372557 -0.84916371 -0.30119836
39
+ Ce 5.63571103 1.10998149 31.22087310 T a 0 0.68763329 -5.45031143 0.77355112 0.23361883 0.58175421 0.38337690
40
+ Ce 9.72955643 7.75552480 31.39562954 T a 0 2.11238388 -0.44529423 -0.82727741 -2.11832118 -0.22658174 -0.35130864
41
+ Ce 13.20093764 0.98664225 31.72752296 T a 0 -1.15282763 -1.58346225 -2.83180149 0.67188781 -0.16863315 -0.15120843
42
+ Ce 17.16568481 7.78541487 31.53113090 T a 0 -1.09466105 -4.66963162 1.28411555 -0.63856488 -1.82668638 -0.93844450
43
+ Ce 3.74334318 4.44761111 31.33492461 T a 0 2.95864530 1.47685887 1.52462078 1.32920301 0.26010203 -0.09871463
44
+ Ce 7.75766357 11.08717678 31.34036073 T a 0 3.52853471 0.75664012 -2.60400049 -0.85642546 -1.03967631 0.44198555
45
+ Ce 11.57880774 4.40297341 31.36849310 T a 0 -1.65732438 -1.11945343 3.74017295 -0.37531126 0.32057032 1.18499601
46
+ Ce 15.36135778 11.17778539 31.53943028 T a 0 2.97978203 3.73286299 3.15506313 -0.76537991 -0.04208559 -0.28780153
47
+ Ce 7.63651551 4.32245133 31.39762182 T a 0 -0.45914234 0.93808595 0.15958753 -0.96647996 2.15826106 -0.76148009
48
+ Ce 11.61005010 11.08150529 31.50567189 T a 0 -0.27877038 3.66603875 -5.15760762 -1.19848645 0.92003757 -0.30664816
49
+ Ce 15.25648117 4.45363464 31.24477794 T a 0 -2.65853810 -0.37976827 2.14159027 0.41654941 0.25882494 0.93437928
50
+ Ce 19.09178837 10.90962693 31.54362604 T a 0 2.05622675 2.64695760 2.84571792 1.31238091 0.99380541 -0.63022327
51
+ O 3.82615479 4.41806300 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.14015006 -0.01614230 -0.15834545
52
+ O 7.65230959 11.04515750 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.02764967 -0.19462299 -0.17189987
53
+ O 11.47846438 4.41806300 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.29800880 -0.16806909 -0.18408974
54
+ O 15.30461917 11.04515750 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.17177776 0.23296119 -0.16294543
55
+ O 0.00000000 0.00000000 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 0.05470091 -0.43014750 0.16089773
56
+ O 3.82615479 6.62709450 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 0.29833546 -0.09813853 -0.10991479
57
+ O 7.65230959 0.00000000 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 0.10149287 -0.18507305 0.63220578
58
+ O 11.47846438 6.62709450 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.51182860 0.11895489 -0.00433604
59
+ O 5.73923219 1.10451575 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.15785010 -0.14661999 -0.12473782
60
+ O 9.56538698 7.73161025 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.16952826 -0.07091573 -0.14527738
61
+ O 13.39154178 1.10451575 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.33302712 -0.04959399 -0.19944169
62
+ O 17.21769657 7.73161025 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.00307593 0.00714402 -0.19813253
63
+ O 3.82615479 0.00000000 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 0.32461759 -0.33800060 0.45130333
64
+ O 7.65230959 6.62709450 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 0.58853263 -0.11074067 0.09387334
65
+ O 11.47846438 0.00000000 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.16041453 0.34323779 0.07591192
66
+ O 15.30461917 6.62709450 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.07572334 0.37568271 0.36355922
67
+ O 1.91307740 1.10451575 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.17809792 -0.11243239 -0.19313917
68
+ O 5.73923219 7.73161025 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.25042784 0.01993120 -0.12822662
69
+ O 9.56538698 1.10451575 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.00295748 0.05894650 -0.13007928
70
+ O 13.39154178 7.73161025 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.07670043 0.18760009 -0.17273718
71
+ O 5.73923219 3.31354725 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 0.12761810 -0.05545862 -0.20098948
72
+ O 9.56538698 9.94064175 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.24207135 -0.31337717 0.06168197
73
+ O 13.39154178 3.31354725 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.63378257 -0.28739107 0.48211911
74
+ O 17.21769657 9.94064175 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.06500226 -0.03314715 -0.11584792
75
+ O 7.65230959 4.41806300 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.10474780 -0.02139397 -0.12698744
76
+ O 11.47846438 11.04515750 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.14446524 0.09544925 -0.14723156
77
+ O 15.30461917 4.41806300 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.05414618 0.01917331 -0.18749015
78
+ O 19.13077397 11.04515750 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.04197802 0.15327109 -0.17456160
79
+ O 1.91307740 3.31354725 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 0.04628101 0.33595479 0.28181362
80
+ O 5.73923219 9.94064175 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 0.20931187 0.04878344 0.52707613
81
+ O 9.56538698 3.31354725 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.03596140 -0.42834446 0.43469277
82
+ O 13.39154178 9.94064175 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.15728520 0.20079927 0.07447666
83
+ O 7.61340268 2.14732293 27.32496164 T c 4 -0.18460677 1.77672839 0.67723602 0.78468144 0.03837837 0.40545088
84
+ O 11.49508123 8.79348008 27.34532288 T c 4 -0.00684574 0.61909025 0.54539890 -0.19260260 -0.01555382 -0.52766883
85
+ O 15.31403688 2.17843303 27.28022156 T c 4 -2.81729088 -0.30961416 -0.36076672 -0.17511672 0.62829852 0.94395423
86
+ O 19.10465034 8.80359859 27.23986454 T c 4 -0.41287101 0.24017375 -0.10179757 0.19150469 0.54322284 0.87569088
87
+ O 7.64318297 4.52872004 28.98475266 T c 4 0.08627391 -0.62433470 0.15725180 0.67739642 -1.10992777 0.14327642
88
+ O 11.52656734 10.89482197 28.80825683 T c 4 0.72608923 -0.10250247 0.88428038 0.26695105 0.93329084 0.64914340
89
+ O 15.12069947 4.57049031 29.03026986 T c 4 1.19969163 0.82817035 -0.24284436 0.26637056 -0.78978646 -0.49416843
90
+ O 19.06835548 11.03397075 29.12853480 T c 4 -1.65479136 0.03877744 -0.88463230 0.14530104 -0.41986355 0.04595269
91
+ O 5.79507707 5.54670948 27.29828590 T c 4 -1.66121921 0.51641115 0.70794246 0.08374463 0.03569906 -0.30620298
92
+ O 9.63524776 12.00002499 27.33483550 T c 4 0.62374376 -0.56558749 -1.03128361 -0.32837644 0.99048513 0.03719029
93
+ O 13.33850395 5.56426047 27.23481592 T c 4 -0.50802503 0.83067822 0.79376018 0.12151282 -0.13608274 1.08180714
94
+ O 17.41559023 11.99951052 27.33293585 T c 4 -0.78647054 -0.29648185 0.21476867 -1.53486526 0.47193763 -0.12776226
95
+ O 3.85587286 4.44040565 28.70440075 T c 4 1.22509819 -0.61761572 0.35443280 -1.08257782 -0.04991529 0.58879560
96
+ O 7.56822443 11.09926590 28.95539426 T c 4 -0.67792863 0.54224836 0.60982789 0.15924178 -0.72734725 -0.13770206
97
+ O 11.65098738 4.43389013 29.15177007 T c 4 -0.65953342 0.39892135 -0.02757332 -0.83028728 -0.24868400 -0.70109457
98
+ O 15.36405296 10.96062834 29.20383422 T c 4 0.05642639 -0.04789082 -0.31259926 -0.04932412 0.19048247 -0.77971625
99
+ O 9.69717440 5.36264192 27.38240260 T c 4 1.03388650 -0.75637827 -0.07699544 -0.28738496 0.24471042 -0.11864489
100
+ O 13.48471537 12.06100995 27.39420892 T c 4 -0.24669901 -0.61896206 -0.01898951 -0.09519306 0.95588082 -0.35495198
101
+ O 17.21965132 5.62925108 27.27547673 T c 4 -1.02721255 -0.65116877 -0.49123338 -0.49435547 -0.37878972 0.84003973
102
+ O 20.98089370 12.25028547 27.36211257 T c 4 0.49665249 1.02404067 -1.17897384 -0.07100295 -0.85692120 -0.04241936
103
+ O 1.90129786 1.06119273 28.96404560 T c 4 1.04757126 0.68503759 -0.08923470 0.00381069 -0.05334819 0.16690917
104
+ O 5.65985369 7.73584758 28.92464217 T c 4 -0.37978678 -0.14940011 -1.74073046 0.43342564 0.45349935 -0.88868082
105
+ O 9.52234197 0.89897349 28.98889200 T c 4 -0.80205616 -0.17946716 0.70431415 -0.49912220 1.03108251 0.26281467
106
+ O 13.40486692 7.82359203 28.89113501 T c 4 0.15294126 -0.60036530 -0.49238378 0.36419421 -0.06649115 0.87276596
107
+ O 3.79592934 2.24632095 27.27363185 T c 4 -0.25690113 0.22000120 -0.82795361 -0.27885610 -0.50339341 0.17290257
108
+ O 7.65723406 8.79684680 27.41054276 T c 4 -0.08736610 -0.45305155 -1.82560103 -0.18181244 0.09502302 -0.45502385
109
+ O 11.35382855 2.15595059 27.46081873 T c 4 1.10879221 -0.46149439 1.00042487 0.72206402 0.16228293 -0.41906527
110
+ O 15.33541374 8.97960952 27.29179406 T c 4 0.12626502 -1.29882836 1.93020681 -0.12149374 -0.72471565 0.54492795
111
+ O 5.66724832 1.15393583 28.88698355 T c 4 -0.34224502 -2.22661965 -1.13416870 0.62549990 -1.18030465 -0.05032399
112
+ O 9.63594059 7.66591161 28.97551312 T c 4 0.21586516 -1.31492378 -0.36765104 -0.28805068 0.16427524 0.35538968
113
+ O 13.41065007 1.15864898 29.04839474 T c 4 0.39947301 0.11452873 0.78135725 -0.40235418 -0.17485811 -0.54349327
114
+ O 17.25198801 7.83217993 29.04642209 T c 4 -0.09795885 -0.48071817 -1.07203158 0.01685535 -0.00621644 0.03844370
115
+ O 3.85726237 -0.01327334 30.42658272 T c 4 0.06518322 1.13306218 -1.55023674 0.19096048 -0.57698596 0.17671447
116
+ O 7.50652154 6.69798790 30.63576061 T c 4 -0.53322888 -0.58573388 -0.50741518 1.14931834 -0.61265123 -0.37275848
117
+ O 11.49530661 0.13605332 30.72579093 T c 4 -0.69491595 -1.17820931 -0.56199000 -0.50987023 -0.49500835 -0.10485194
118
+ O 15.46093510 6.64106852 30.42665577 T c 4 0.51931865 -1.30826515 -0.14175803 -1.01716781 0.31130990 1.02399516
119
+ O 3.87021064 2.26302465 31.99668042 T c 4 -0.62538882 -0.62562859 0.30943210 -0.46861643 -0.61411434 0.36397177
120
+ O 7.78376047 9.04151649 32.17575413 T c 4 0.06978123 0.73803566 -1.46403770 0.75487202 -0.35871834 -0.25223815
121
+ O 11.41252254 2.13310768 32.43384528 T c 4 -1.13871575 -0.23623525 0.47027709 -0.37038210 0.34002057 -0.46483824
122
+ O 15.07344740 8.64194718 32.34147069 T c 4 -0.57443076 -0.76542658 0.81314872 0.77497864 0.30818081 0.14109257
123
+ O 1.82481404 3.35871394 30.44056490 T c 4 -0.86829727 -1.10416945 1.52236712 -0.11096424 0.03871919 -0.05705404
124
+ O 5.70055216 9.82344496 30.60678701 T c 4 -0.27039933 0.28007332 -0.07679814 -0.48272836 0.19170630 -0.46773303
125
+ O 9.63445527 3.34641758 30.68802573 T c 4 0.21944025 -0.41404202 -1.43458387 -0.27101535 -0.89507157 -0.84125620
126
+ O 13.41509174 10.15321014 30.84944000 T c 4 -0.23344053 -0.74427335 0.40719200 0.11930460 -0.83310795 -0.68799043
127
+ O 7.52648451 2.30593850 32.15002857 T c 4 -0.74188077 0.78462029 -0.51925438 0.36728346 -0.39389277 -0.07645144
128
+ O 11.50706142 8.79605724 32.24600633 T c 4 -0.14169740 -0.87214415 -0.51861338 0.05312718 0.10597274 0.10999079
129
+ O 15.45488163 2.16726268 32.35458721 T c 4 -1.01246021 0.54689438 -1.46455413 -0.12374432 0.50927317 -0.17912321
130
+ O 18.98167393 8.53836233 32.05884399 T c 4 0.14406323 -0.29310279 0.90776302 0.83585632 0.92128146 0.77141654
131
+ O 5.63107157 3.32252420 30.32362297 T c 4 -0.77711853 -0.11937540 1.14043870 0.63488519 -0.09331402 0.86458457
132
+ O 9.71138354 10.20227673 30.57866081 T c 4 -0.92973535 0.19482107 -0.18350705 0.16263653 -0.95956004 -0.23399077
133
+ O 13.37270686 3.13223760 30.63977898 T c 4 0.12867806 1.29885080 -0.24291770 0.22450787 0.74060345 0.57030147
134
+ O 17.17203067 9.96422465 30.87370690 T c 4 -1.57132361 -1.49674991 0.65998538 -0.22463377 0.17207880 -0.08710884
135
+ O 9.54697192 5.57432504 32.11794841 T c 4 0.40074459 -1.47852030 0.53873537 0.29922292 0.24038412 -0.02322733
136
+ O 13.25556469 12.33202978 32.37235063 T c 4 -0.71508891 -1.14895299 0.12388466 0.02716884 -0.09417120 -0.15149051
137
+ O 17.22991887 5.50857594 32.14210045 T c 4 -1.27313834 -0.35472542 -1.66744517 -0.41461599 0.23683569 0.06017770
138
+ O 21.03942725 11.96080793 32.11847468 T c 4 0.34177531 0.37552886 0.48744731 -0.90850180 0.28434682 0.60355592
139
+ O -0.11226965 -0.11798176 30.61939831 T c 4 0.68763996 0.57598522 0.18340308 0.46738878 1.24137795 -0.00877717
140
+ O 4.00673069 6.45426609 30.40001155 T c 4 -1.18547119 0.99423537 -0.86779082 -1.12011349 0.34565365 -0.20655458
141
+ O 7.54340967 -0.15653288 30.64025049 T c 4 0.03920199 -0.27678289 -0.34141449 0.01199373 1.45777547 -0.48846817
142
+ O 11.58339070 6.64748039 30.56022475 T c 4 -1.12476846 -0.57893916 -0.98704142 -0.02494482 0.31824729 0.33975571
143
+ O 5.54460648 5.40103269 32.22477716 T c 4 0.49267743 -0.27172575 0.16278436 0.63030982 -0.37884158 -0.16786909
144
+ O 9.62178597 12.39621776 32.16526297 T c 4 1.43521128 -0.38614516 -0.83955251 0.35266206 -0.37539768 0.37280643
145
+ O 13.39654946 5.42462886 32.28418898 T c 4 -1.25149842 0.82386355 0.68720773 0.28221488 0.15269345 -0.94533217
146
+ O 17.17741441 12.36449343 32.29615624 T c 4 1.03690367 0.58802554 0.17023761 -0.38663587 -0.20927593 -0.25227386
147
+ C 6.71460502 14.47314067 35.22313578 T 0 0 -0.97406517 0.53193346 -0.36474016 -0.13419269 -1.04165399 3.18215537
148
+ O 5.86094673 14.18173494 34.38409483 T 0 0 0.96116437 -0.50796706 1.42435673 -3.70030475 -1.53073239 -3.36517954
149
+ O 7.67241539 15.19568789 34.93707428 T 0 0 -1.11196673 1.07483312 -0.24633718 2.34944153 1.47611785 0.57771075
150
+ H 7.80137549 15.46627695 33.37941628 T 0 0 -0.09047870 -0.29581349 -0.36893401 -0.16170734 -0.28702119 0.35883257
151
+ C 6.53650391 13.68339016 36.63184161 T 0 0 0.10545170 -0.76159272 0.04181515 2.02537084 0.34281832 -2.82172108
152
+ H 7.19745051 14.18149892 37.34207770 T 0 0 -0.20750940 -0.10671937 -0.21083435 0.15536560 -0.11172263 0.47635755
153
+ H 5.49918366 13.55616218 36.94480056 T 0 0 0.01663193 0.29651957 -0.00972746 -0.29909626 0.05162496 -0.06520879
154
+ H 7.01185725 12.71343638 36.22122893 T 0 0 -0.04910794 -0.21540560 0.13673291 -0.55818003 0.63521683 1.18741333
155
+ C 3.30872126 11.16724931 35.23255315 T 0 0 1.86435029 -0.74127355 0.67657393 0.55653524 0.78566986 0.87312245
156
+ O 3.86310487 12.33419453 35.50633018 T 0 0 0.20629301 -1.21655765 0.07358783 -0.15883042 0.27058563 2.23854208
157
+ O 3.22098651 10.82380038 34.08415968 T 0 0 -1.89436793 -0.93683641 -0.29947245 -0.28035897 -1.76599514 -3.13532615
158
+ H 4.39509002 12.78747698 34.81225784 T 0 0 0.12226440 -0.41403307 0.21892535 0.17585662 0.11751191 -0.42371410
159
+ C 2.86638939 10.24883971 36.35592216 T 0 0 0.91903929 0.27982976 -0.20831355 -0.63206828 1.66300845 0.58481169
160
+ H 2.84194406 9.22236269 35.91418885 T 0 0 0.10422034 0.20268395 -0.62365416 -0.41070548 0.62477583 0.62394106
161
+ H 3.62416809 10.40461700 37.14059501 T 0 0 -0.17801224 -0.20429445 -0.32299316 0.06764910 -0.45230499 0.14795691
162
+ H 1.90370261 10.72077481 36.85400800 T 0 0 0.51302465 0.03438019 0.35248674 1.15531552 -1.19809794 -0.93037266
ket_md_seeds_2026-09-23/w9/stoich_acohonly_s3_uma_s3_log.json ADDED
The diff for this file is too large to render. See raw diff
 
ket_md_seeds_2026-09-23/w9/surfvac_acohonly_s1.extxyz ADDED
@@ -0,0 +1,161 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 159
2
+ Lattice="15.304619172001633 0.0 -2.4611704735171115e-15 7.65230958600082 13.254188998199773 -2.4611704735171115e-15 0.0 0.0 56.23276151853117" Properties=species:S:1:pos:R:3:bulk_wyckoff:S:1:bulk_equivalent:I:1 pbc="T T T"
3
+ Ce 9.56538698 5.52257875 24.99233845 a 0
4
+ Ce 13.39154178 12.14967325 24.99233845 a 0
5
+ Ce 17.21769657 5.52257875 24.99233845 a 0
6
+ Ce 21.04385136 12.14967325 24.99233845 a 0
7
+ Ce 5.73923219 5.52257875 24.99233845 a 0
8
+ Ce 9.56538698 12.14967325 24.99233845 a 0
9
+ Ce 13.39154178 5.52257875 24.99233845 a 0
10
+ Ce 17.21769657 12.14967325 24.99233845 a 0
11
+ Ce 7.65230959 2.20903150 24.99233845 a 0
12
+ Ce 11.47846438 8.83612600 24.99233845 a 0
13
+ Ce 15.30461917 2.20903150 24.99233845 a 0
14
+ Ce 19.13077397 8.83612600 24.99233845 a 0
15
+ Ce 3.82615479 2.20903150 24.99233845 a 0
16
+ Ce 7.65230959 8.83612600 24.99233845 a 0
17
+ Ce 11.47846438 2.20903150 24.99233845 a 0
18
+ Ce 15.30461917 8.83612600 24.99233845 a 0
19
+ Ce 5.73923219 3.31354725 28.11638076 a 0
20
+ Ce 9.56538698 9.94064175 28.11638076 a 0
21
+ Ce 13.39154178 3.31354725 28.11638076 a 0
22
+ Ce 17.21769657 9.94064175 28.11638076 a 0
23
+ Ce 1.91307740 3.31354725 28.11638076 a 0
24
+ Ce 5.73923219 9.94064175 28.11638076 a 0
25
+ Ce 9.56538698 3.31354725 28.11638076 a 0
26
+ Ce 13.39154178 9.94064175 28.11638076 a 0
27
+ Ce 3.82615479 0.00000000 28.11638076 a 0
28
+ Ce 7.65230959 6.62709450 28.11638076 a 0
29
+ Ce 11.47846438 0.00000000 28.11638076 a 0
30
+ Ce 15.30461917 6.62709450 28.11638076 a 0
31
+ Ce 0.00000000 0.00000000 28.11638076 a 0
32
+ Ce 3.82615479 6.62709450 28.11638076 a 0
33
+ Ce 7.65230959 0.00000000 28.11638076 a 0
34
+ Ce 11.47846438 6.62709450 28.11638076 a 0
35
+ Ce 1.91307740 1.10451575 31.24042307 a 0
36
+ Ce 5.73923219 7.73161025 31.24042307 a 0
37
+ Ce 9.56538698 1.10451575 31.24042307 a 0
38
+ Ce 13.39154178 7.73161025 31.24042307 a 0
39
+ Ce 5.73923219 1.10451575 31.24042307 a 0
40
+ Ce 9.56538698 7.73161025 31.24042307 a 0
41
+ Ce 13.39154178 1.10451575 31.24042307 a 0
42
+ Ce 17.21769657 7.73161025 31.24042307 a 0
43
+ Ce 3.82615479 4.41806300 31.24042307 a 0
44
+ Ce 7.65230959 11.04515750 31.24042307 a 0
45
+ Ce 11.47846438 4.41806300 31.24042307 a 0
46
+ Ce 15.30461917 11.04515750 31.24042307 a 0
47
+ Ce 7.65230959 4.41806300 31.24042307 a 0
48
+ Ce 11.47846438 11.04515750 31.24042307 a 0
49
+ Ce 15.30461917 4.41806300 31.24042307 a 0
50
+ Ce 19.13077397 11.04515750 31.24042307 a 0
51
+ O 3.82615479 4.41806300 24.21132788 c 4
52
+ O 7.65230959 11.04515750 24.21132788 c 4
53
+ O 11.47846438 4.41806300 24.21132788 c 4
54
+ O 15.30461917 11.04515750 24.21132788 c 4
55
+ O 0.00000000 0.00000000 25.77334903 c 4
56
+ O 3.82615479 6.62709450 25.77334903 c 4
57
+ O 7.65230959 0.00000000 25.77334903 c 4
58
+ O 11.47846438 6.62709450 25.77334903 c 4
59
+ O 5.73923219 1.10451575 24.21132788 c 4
60
+ O 9.56538698 7.73161025 24.21132788 c 4
61
+ O 13.39154178 1.10451575 24.21132788 c 4
62
+ O 17.21769657 7.73161025 24.21132788 c 4
63
+ O 3.82615479 0.00000000 25.77334903 c 4
64
+ O 7.65230959 6.62709450 25.77334903 c 4
65
+ O 11.47846438 0.00000000 25.77334903 c 4
66
+ O 15.30461917 6.62709450 25.77334903 c 4
67
+ O 1.91307740 1.10451575 24.21132788 c 4
68
+ O 5.73923219 7.73161025 24.21132788 c 4
69
+ O 9.56538698 1.10451575 24.21132788 c 4
70
+ O 13.39154178 7.73161025 24.21132788 c 4
71
+ O 5.73923219 3.31354725 25.77334903 c 4
72
+ O 9.56538698 9.94064175 25.77334903 c 4
73
+ O 13.39154178 3.31354725 25.77334903 c 4
74
+ O 17.21769657 9.94064175 25.77334903 c 4
75
+ O 7.65230959 4.41806300 24.21132788 c 4
76
+ O 11.47846438 11.04515750 24.21132788 c 4
77
+ O 15.30461917 4.41806300 24.21132788 c 4
78
+ O 19.13077397 11.04515750 24.21132788 c 4
79
+ O 1.91307740 3.31354725 25.77334903 c 4
80
+ O 5.73923219 9.94064175 25.77334903 c 4
81
+ O 9.56538698 3.31354725 25.77334903 c 4
82
+ O 13.39154178 9.94064175 25.77334903 c 4
83
+ O 7.65230959 2.20903150 27.33537018 c 4
84
+ O 11.47846438 8.83612600 27.33537018 c 4
85
+ O 15.30461917 2.20903150 27.33537018 c 4
86
+ O 19.13077397 8.83612600 27.33537018 c 4
87
+ O 7.65230959 4.41806300 28.89739134 c 4
88
+ O 11.47846438 11.04515750 28.89739134 c 4
89
+ O 15.30461917 4.41806300 28.89739134 c 4
90
+ O 19.13077397 11.04515750 28.89739134 c 4
91
+ O 5.73923219 5.52257875 27.33537018 c 4
92
+ O 9.56538698 12.14967325 27.33537018 c 4
93
+ O 13.39154178 5.52257875 27.33537018 c 4
94
+ O 17.21769657 12.14967325 27.33537018 c 4
95
+ O 3.82615479 4.41806300 28.89739134 c 4
96
+ O 7.65230959 11.04515750 28.89739134 c 4
97
+ O 11.47846438 4.41806300 28.89739134 c 4
98
+ O 15.30461917 11.04515750 28.89739134 c 4
99
+ O 9.56538698 5.52257875 27.33537018 c 4
100
+ O 13.39154178 12.14967325 27.33537018 c 4
101
+ O 17.21769657 5.52257875 27.33537018 c 4
102
+ O 21.04385136 12.14967325 27.33537018 c 4
103
+ O 1.91307740 1.10451575 28.89739134 c 4
104
+ O 5.73923219 7.73161025 28.89739134 c 4
105
+ O 9.56538698 1.10451575 28.89739134 c 4
106
+ O 13.39154178 7.73161025 28.89739134 c 4
107
+ O 3.82615479 2.20903150 27.33537018 c 4
108
+ O 7.65230959 8.83612600 27.33537018 c 4
109
+ O 11.47846438 2.20903150 27.33537018 c 4
110
+ O 15.30461917 8.83612600 27.33537018 c 4
111
+ O 5.73923219 1.10451575 28.89739134 c 4
112
+ O 9.56538698 7.73161025 28.89739134 c 4
113
+ O 13.39154178 1.10451575 28.89739134 c 4
114
+ O 17.21769657 7.73161025 28.89739134 c 4
115
+ O 3.82615479 0.00000000 30.45941249 c 4
116
+ O 7.65230959 6.62709450 30.45941249 c 4
117
+ O 11.47846438 0.00000000 30.45941249 c 4
118
+ O 15.30461917 6.62709450 30.45941249 c 4
119
+ O 3.82615479 2.20903150 32.02143364 c 4
120
+ O 7.65230959 8.83612600 32.02143364 c 4
121
+ O 11.47846438 2.20903150 32.02143364 c 4
122
+ O 1.91307740 3.31354725 30.45941249 c 4
123
+ O 5.73923219 9.94064175 30.45941249 c 4
124
+ O 9.56538698 3.31354725 30.45941249 c 4
125
+ O 13.39154178 9.94064175 30.45941249 c 4
126
+ O 7.65230959 2.20903150 32.02143364 c 4
127
+ O 11.47846438 8.83612600 32.02143364 c 4
128
+ O 15.30461917 2.20903150 32.02143364 c 4
129
+ O 19.13077397 8.83612600 32.02143364 c 4
130
+ O 5.73923219 3.31354725 30.45941249 c 4
131
+ O 9.56538698 9.94064175 30.45941249 c 4
132
+ O 13.39154178 3.31354725 30.45941249 c 4
133
+ O 17.21769657 9.94064175 30.45941249 c 4
134
+ O 9.56538698 5.52257875 32.02143364 c 4
135
+ O 13.39154178 12.14967325 32.02143364 c 4
136
+ O 17.21769657 5.52257875 32.02143364 c 4
137
+ O 21.04385136 12.14967325 32.02143364 c 4
138
+ O 0.00000000 0.00000000 30.45941249 c 4
139
+ O 3.82615479 6.62709450 30.45941249 c 4
140
+ O 7.65230959 0.00000000 30.45941249 c 4
141
+ O 11.47846438 6.62709450 30.45941249 c 4
142
+ O 5.73923219 5.52257875 32.02143364 c 4
143
+ O 9.56538698 12.14967325 32.02143364 c 4
144
+ O 13.39154178 5.52257875 32.02143364 c 4
145
+ O 17.21769657 12.14967325 32.02143364 c 4
146
+ C 10.22202800 8.59394700 36.75351700 0 0
147
+ O 11.07143800 9.36673100 36.35067500 0 0
148
+ O 9.92846100 7.42853000 36.11409000 0 0
149
+ H 10.52430300 7.40072700 35.33753400 0 0
150
+ C 9.37069900 8.76468100 37.97660200 0 0
151
+ H 9.62768600 9.70261100 38.46504400 0 0
152
+ H 8.31574000 8.76303000 37.69450300 0 0
153
+ H 9.53320400 7.92740100 38.65856700 0 0
154
+ C 13.42085400 5.71976000 37.00242400 0 0
155
+ O 13.54161600 6.88920700 36.68812600 0 0
156
+ O 13.58439100 4.70109000 36.11427300 0 0
157
+ H 13.79932600 5.13160200 35.26145300 0 0
158
+ C 13.08382200 5.19426600 38.36628400 0 0
159
+ H 12.95946200 6.02972800 39.05248300 0 0
160
+ H 12.16508200 4.60596700 38.31790100 0 0
161
+ H 13.88184700 4.53539700 38.71495100 0 0
ket_md_seeds_2026-09-23/w9/surfvac_acohonly_s1_uma_s1.traj ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:703fca57787d4c1f9642b6902e25803acaa35230c5ad5b80977964ddb26bbb5b
3
+ size 10225461
ket_md_seeds_2026-09-23/w9/surfvac_acohonly_s1_uma_s1_final.extxyz ADDED
@@ -0,0 +1,161 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 159
2
+ Lattice="15.304619172001633 0.0 -2.4611704735171115e-15 7.65230958600082 13.254188998199773 -2.4611704735171115e-15 0.0 0.0 56.23276151853117" Properties=species:S:1:pos:R:3:move_mask:L:1:bulk_wyckoff:S:1:bulk_equivalent:I:1:momenta:R:3:forces:R:3 charge=0 spin=0 energy=-1323.5918898008586 free_energy=-1323.5918898008586 stress="0.0026244185067569115 0.00020007610682154874 -0.00052927481702586 0.00020007610682154874 0.0029845839620561638 0.0006175118934555206 -0.00052927481702586 0.0006175118934555206 0.0003739205385491306" pbc="T T T"
3
+ Ce 9.56538698 5.52257875 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.02730370 0.40835211 -0.01669571
4
+ Ce 13.39154178 12.14967325 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.69811231 -0.11606719 0.02357052
5
+ Ce 17.21769657 5.52257875 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.41459912 -0.33075151 -0.02892375
6
+ Ce 21.04385136 12.14967325 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.38649330 -0.28241765 -0.10463950
7
+ Ce 5.73923219 5.52257875 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.82365227 0.14060718 -0.12465415
8
+ Ce 9.56538698 12.14967325 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.58756196 -0.13128170 -0.03923886
9
+ Ce 13.39154178 5.52257875 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.30590475 0.21525802 -0.79266679
10
+ Ce 17.21769657 12.14967325 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.27478933 -0.44430536 -0.30169013
11
+ Ce 7.65230959 2.20903150 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.09482194 0.25063524 -0.47196779
12
+ Ce 11.47846438 8.83612600 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.04680592 0.20984641 0.29630369
13
+ Ce 15.30461917 2.20903150 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.03023165 0.09158897 -0.45479620
14
+ Ce 19.13077397 8.83612600 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.09170611 0.59599996 -0.41182211
15
+ Ce 3.82615479 2.20903150 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.15264884 -0.55482435 -0.14796449
16
+ Ce 7.65230959 8.83612600 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.20581256 -0.28662303 0.05373979
17
+ Ce 11.47846438 2.20903150 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.08059672 0.62964803 -0.53103334
18
+ Ce 15.30461917 8.83612600 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.29144174 0.26280695 -0.36683452
19
+ Ce 5.64824180 3.25239462 28.11454190 T a 0 -0.45959051 0.12032495 2.40017169 -0.11542831 1.10770619 -0.47052872
20
+ Ce 9.60733160 9.97102938 28.26353772 T a 0 -2.86817796 1.19370687 1.45566557 -0.10785070 -0.38833231 0.08841012
21
+ Ce 13.39535513 3.29816287 28.15042624 T a 0 1.86246042 -3.46450530 -0.45113434 0.23856881 0.24458538 -0.48930570
22
+ Ce 17.19781729 9.97816411 28.24299860 T a 0 1.37106015 1.07764934 -5.46851796 0.08552371 -0.33106485 -0.51090467
23
+ Ce 1.88056259 3.27481047 28.11110152 T a 0 1.78714037 -0.70258868 -0.99885089 0.47047749 1.27077901 0.14613600
24
+ Ce 5.67987160 10.07929864 28.24302962 T a 0 -3.48823322 1.68559624 2.94140376 0.68326330 -0.88394600 0.13520256
25
+ Ce 9.55075814 3.38519540 28.19758490 T a 0 -1.02548694 -2.03259657 1.12343397 -0.30635035 0.04225180 -0.17381507
26
+ Ce 13.44178611 9.97138710 28.15600521 T a 0 -0.50128295 -3.12991992 1.21394254 -0.89830679 0.17268609 -0.36897469
27
+ Ce 3.67917449 -0.04708516 28.39983146 T a 0 -3.80361325 2.28733446 -0.01004628 1.40912807 0.38488346 -1.49039721
28
+ Ce 7.69604128 6.86030790 28.23063080 T a 0 -4.43045021 0.15040005 0.18047934 -0.49495810 -2.33332872 -0.57655203
29
+ Ce 11.44784675 0.07126545 28.09802837 T a 0 -3.30239404 -3.17041868 -0.15500869 0.06514013 -0.40660152 1.08664584
30
+ Ce 15.24268270 6.64624143 28.06416511 T a 0 -4.36014113 3.43894567 1.07684564 0.91739643 0.01436215 -0.23991543
31
+ Ce -0.00377069 0.06148599 28.25094971 T a 0 1.38181054 2.47351310 0.15369215 -0.24905193 -1.09591496 -0.53728330
32
+ Ce 3.95089061 6.74922577 27.97056082 T a 0 3.35744573 -3.71017331 1.86239238 -0.03423449 -1.22916305 1.69229579
33
+ Ce 7.70028503 0.08587280 28.11466667 T a 0 -3.65820058 -1.54839758 -1.75711582 -0.55425090 -0.99838442 0.26979965
34
+ Ce 11.41428975 6.56704771 28.26802035 T a 0 0.57507914 0.48623034 3.83293401 0.11466645 1.02979374 -1.20069098
35
+ Ce 1.93201648 1.41857348 31.58182399 T a 0 1.77829638 -2.50642667 0.10381868 -1.71582389 0.70014787 -0.79456353
36
+ Ce 5.72409414 7.78913359 31.53504983 T a 0 4.59785233 1.25135006 -1.57009173 -0.13202104 -0.19454433 -1.51899135
37
+ Ce 9.57041858 1.16489748 31.62773041 T a 0 -0.36329930 -3.19409422 2.19781433 0.97254694 -0.12670712 -0.91486412
38
+ Ce 13.23439205 7.68333700 31.35556439 T a 0 3.35189179 -2.23590895 2.49131145 -0.54001147 1.00991762 -0.47662777
39
+ Ce 5.83517448 1.17926021 31.37635078 T a 0 -0.66776251 1.68353492 2.91492111 -0.92734045 0.00953150 -0.89820290
40
+ Ce 9.52518334 7.86322611 31.49352420 T a 0 -3.63065010 -1.46686665 -0.06277512 0.31813982 -0.07601369 -0.50388116
41
+ Ce 13.46567237 1.09137473 31.69537038 T a 0 -0.34372318 -0.45970932 1.61354217 -0.69097757 0.81415230 -0.13898337
42
+ Ce 17.39966789 7.71285304 31.21256534 T a 0 0.36709803 -0.13345375 -1.63228545 0.38819376 0.46555394 0.21107835
43
+ Ce 4.09698020 4.40700179 31.34149487 T a 0 -0.47805380 -1.07991035 5.59171706 -1.96605039 1.16126192 -1.39949405
44
+ Ce 7.39725523 11.04547278 31.72490331 T a 0 -1.96174160 2.66335398 3.77352606 1.31372476 0.11600764 -1.51036298
45
+ Ce 11.39538583 4.36081231 31.40006331 T a 0 -2.02472468 -0.30255807 0.39111897 -0.10844650 0.28933752 0.21834007
46
+ Ce 15.19676523 11.15404225 31.39233954 T a 0 2.45193910 -3.90756408 1.16972484 0.51909328 -0.81681675 -0.61314958
47
+ Ce 7.71051177 4.57748867 31.33113162 T a 0 1.37757051 -1.84101535 -3.25532031 0.51736957 -0.16317853 0.15568531
48
+ Ce 11.48021198 11.16723171 31.49886210 T a 0 0.65617084 -0.53360256 1.62347739 -0.31739295 -1.63495040 -1.38704371
49
+ Ce 15.20734912 4.61154065 31.27156031 T a 0 -0.68133748 -3.63213467 1.52133426 1.16994441 -2.11798692 -1.06956601
50
+ Ce 19.02247050 11.07213937 31.52365878 T a 0 -1.62359671 -2.29142960 -0.56037814 -0.24835567 0.04592824 -0.35616374
51
+ O 3.82615479 4.41806300 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.07666444 0.11561448 -0.08650960
52
+ O 7.65230959 11.04515750 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.06582268 0.18432784 -0.16330811
53
+ O 11.47846438 4.41806300 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.06848470 -0.21464173 -0.13475077
54
+ O 15.30461917 11.04515750 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.31104302 0.13960217 -0.12472408
55
+ O 0.00000000 0.00000000 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 0.19910191 -0.27041268 0.80940640
56
+ O 3.82615479 6.62709450 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.20261481 0.16950293 0.11095040
57
+ O 7.65230959 0.00000000 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 0.38103822 0.05955886 0.65038896
58
+ O 11.47846438 6.62709450 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.13111094 0.39814433 0.46978539
59
+ O 5.73923219 1.10451575 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.18947452 0.19450045 -0.12702645
60
+ O 9.56538698 7.73161025 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.02078694 0.03917477 -0.18329796
61
+ O 13.39154178 1.10451575 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.12322892 -0.16796426 -0.09857149
62
+ O 17.21769657 7.73161025 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.17206983 -0.09246491 -0.08539798
63
+ O 3.82615479 0.00000000 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.71184230 0.06613951 0.17695124
64
+ O 7.65230959 6.62709450 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 0.43009546 0.17886685 -0.19235897
65
+ O 11.47846438 0.00000000 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.01730634 0.04516311 0.82001352
66
+ O 15.30461917 6.62709450 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 0.31873554 0.20677704 0.19702460
67
+ O 1.91307740 1.10451575 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.09381153 -0.10603928 -0.15738133
68
+ O 5.73923219 7.73161025 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.19335824 0.06404426 -0.13321015
69
+ O 9.56538698 1.10451575 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.02276018 -0.14629266 -0.08499141
70
+ O 13.39154178 7.73161025 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.05003506 0.05273627 -0.14666083
71
+ O 5.73923219 3.31354725 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.07795494 0.01052853 0.46772912
72
+ O 9.56538698 9.94064175 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.42948487 0.25659245 0.25047591
73
+ O 13.39154178 3.31354725 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.28137919 -0.13130280 0.32952857
74
+ O 17.21769657 9.94064175 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 0.09977134 0.22887638 0.43615532
75
+ O 7.65230959 4.41806300 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.03339206 -0.19055656 -0.14151326
76
+ O 11.47846438 11.04515750 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.22373791 0.00895979 -0.21646869
77
+ O 15.30461917 4.41806300 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.16254495 -0.01158358 -0.11986931
78
+ O 19.13077397 11.04515750 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.01707855 0.16745862 -0.12357752
79
+ O 1.91307740 3.31354725 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.11139619 0.05952938 0.12413189
80
+ O 5.73923219 9.94064175 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 0.09392556 0.37171355 0.38028678
81
+ O 9.56538698 3.31354725 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.38498002 0.05516464 0.45005125
82
+ O 13.39154178 9.94064175 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 0.19534524 -0.16216286 0.02021567
83
+ O 7.60327232 2.18671085 27.36758302 T c 4 -0.20780158 1.06227502 0.78991849 0.29537001 0.26570970 0.37333474
84
+ O 11.46213175 9.12560337 27.40246692 T c 4 1.70591855 1.10057758 0.06669823 0.23701821 -1.09893537 -0.31779653
85
+ O 15.23677547 2.27113160 27.28216957 T c 4 -0.03487267 0.78838267 -0.26596828 0.31867620 -0.42769304 0.57634324
86
+ O 19.19029495 8.92810035 27.35399086 T c 4 -0.96713314 0.15435528 -0.30775495 -0.35704926 -0.08280824 -0.05926378
87
+ O 7.86653906 4.64046203 29.13931667 T c 4 -0.62440700 -0.20453983 -0.83916447 -0.46729404 -0.78607869 -0.31739837
88
+ O 11.65332941 10.98218294 29.24767987 T c 4 1.60504924 -1.22209659 -1.41146408 -0.49752203 1.19821429 0.18395720
89
+ O 15.45803004 4.43882190 28.90317815 T c 4 0.73619101 1.03213944 -0.17821099 -1.68032205 0.60033160 0.72405541
90
+ O 19.01561226 11.00575753 29.15849174 T c 4 -0.31849478 0.47316679 -0.84116853 0.38183194 0.69296688 -0.16707006
91
+ O 5.84937675 5.69131801 27.29280569 T c 4 0.83118157 -1.07059201 0.98202799 -0.50218046 -0.64889270 0.09873118
92
+ O 9.67097944 12.02244336 27.63137243 T c 4 1.70563271 1.16748413 -0.09428283 -0.45297581 1.35085630 -0.94564438
93
+ O 13.42872334 5.61523683 27.19787033 T c 4 0.42860137 -1.41121793 0.30465265 -0.39696491 -0.70217592 1.79145217
94
+ O 17.22043261 12.16797002 27.46546568 T c 4 0.18599258 -1.15337916 -2.62137140 0.19168305 0.45490459 -0.79197723
95
+ O 3.97147710 4.47447920 28.77207636 T c 4 0.03891737 -0.25331788 -0.30052067 -0.62484908 -0.29183850 0.56996292
96
+ O 7.58328392 11.23080307 29.11549124 T c 4 -0.18998526 -0.84395118 0.18180061 -0.54116040 -0.25308922 0.23290807
97
+ O 11.37275510 4.41487316 29.09029781 T c 4 -0.54780833 -1.53417612 1.01949879 0.02862640 0.42660704 -0.53061002
98
+ O 15.39882006 10.98765680 28.99406947 T c 4 0.15589007 -0.98665823 1.21527056 -0.95530713 0.67502105 0.28865093
99
+ O 9.62841843 5.58708970 27.35625528 T c 4 0.13095483 0.70308805 0.50596709 -0.04954180 -0.33826855 0.17082131
100
+ O 13.26976295 12.12122535 27.24854082 T c 4 0.97146856 -0.56557655 0.20959955 0.72792846 0.28414685 1.36086524
101
+ O 17.10751035 5.49140110 27.38983391 T c 4 -0.55322913 0.16989714 0.76615200 0.77252448 0.79552603 -0.75794047
102
+ O 21.02968497 12.14282553 27.46199694 T c 4 1.22527860 -0.83570955 -1.26215377 -0.65749109 0.01491108 -0.89546096
103
+ O 1.75521047 1.16967190 29.09167638 T c 4 1.04904362 -0.38602262 -1.29349854 0.20433407 -0.10759913 0.05965837
104
+ O 5.79061011 7.79533467 28.91474386 T c 4 -0.54093126 -0.32501192 -0.02675355 -0.54774159 0.80713469 0.76825744
105
+ O 9.54889421 1.06869662 29.08178504 T c 4 0.00802428 0.70264609 0.35400995 0.08900457 0.43519035 -0.21306008
106
+ O 13.25331925 7.74952692 28.98089109 T c 4 -0.07767924 0.69588032 0.89423550 0.49057692 -0.66246414 0.53325635
107
+ O 3.73122453 2.21253841 27.31853006 T c 4 0.14361551 -0.93342467 -1.09836041 0.28743371 -0.44730058 0.45205748
108
+ O 7.62965517 8.73436243 27.38745536 T c 4 0.21731435 -0.33769215 0.31737469 0.34168825 2.33850431 -0.40298185
109
+ O 11.37949158 2.31839189 27.31614036 T c 4 0.08436367 0.80583446 -1.05195033 0.68546492 -0.85901612 0.68643630
110
+ O 15.23980146 8.85730496 27.29276296 T c 4 -0.50594998 0.25993650 1.44417593 0.36712095 -0.37349668 0.54032785
111
+ O 5.55346718 1.18091850 29.05998234 T c 4 1.02450765 -0.42346221 -0.48320958 0.59621340 -0.86854601 0.06791117
112
+ O 9.63777397 7.83837858 29.00265086 T c 4 -0.12995471 1.14460257 0.44606126 -0.32930788 -0.25769532 0.40663540
113
+ O 13.50573525 0.92560741 28.95171397 T c 4 0.41748821 1.16723953 -1.68459371 -1.09831381 1.25116444 0.69417101
114
+ O 17.19970905 7.83492666 28.98718280 T c 4 0.22086704 -1.06726607 -0.77974767 0.51768965 -0.60191250 -0.40392727
115
+ O 3.57463459 0.10007425 30.65163963 T c 4 -1.42934896 1.00157599 0.18594126 0.57767731 -0.56738311 0.95495570
116
+ O 7.58837306 6.74280530 30.63220834 T c 4 0.44663495 1.50098183 0.42774888 0.29290757 0.53727645 0.76486433
117
+ O 11.44316134 0.11647511 30.85142736 T c 4 -0.17930772 0.45503108 -1.62897791 -0.10162885 -0.07114426 0.13863622
118
+ O 15.42730184 6.90792554 30.74205076 T c 4 0.58009106 1.06910874 -0.36620728 -0.98717207 -0.54392189 -0.18510123
119
+ O 3.83395714 2.47091289 32.10524898 T c 4 0.95998230 0.38008745 -0.02416602 0.78058827 -1.09662318 0.93700355
120
+ O 7.73745562 8.92842025 32.39090179 T c 4 1.00553329 0.19078068 -1.17698775 -0.83867371 -0.10571267 0.06240670
121
+ O 11.36135390 2.38740432 32.53294813 T c 4 -0.07093742 -1.32542648 0.92735304 -0.09901055 -0.13360037 -1.02168941
122
+ O 1.86238549 3.44532388 30.64271812 T c 4 -0.87614630 0.85417430 0.93912157 0.93680626 0.20831080 -0.08311473
123
+ O 5.61798636 9.96975940 30.71041805 T c 4 -0.76070362 0.33127773 -0.54816961 0.85250163 -0.19058892 0.02401191
124
+ O 9.55428667 3.32154297 30.67041212 T c 4 0.23759965 2.15089823 -0.82547476 -0.08382822 -0.61764598 0.22060296
125
+ O 13.46095880 9.87335246 30.66737705 T c 4 0.22610736 -0.55788522 0.08102966 0.45634615 0.15298475 0.42370519
126
+ O 7.48467497 2.20712959 32.23653442 T c 4 -1.46539220 0.60240825 1.09102783 0.59112579 -0.22458243 0.03245474
127
+ O 11.40281311 8.71932388 32.28144644 T c 4 0.25659435 -0.25036864 -1.98790763 0.11249704 0.54964149 -0.08024961
128
+ O 15.16417433 2.55829145 32.01029711 T c 4 2.21182341 -1.03107697 1.35888558 -0.12206457 0.54454142 0.35039654
129
+ O 19.09750802 8.85437446 32.15970256 T c 4 1.20696925 1.36601325 0.72030975 0.30144441 -0.57185590 0.22681583
130
+ O 5.74732137 3.31749702 30.40722136 T c 4 1.87121160 -1.04906883 -1.44638236 0.84113151 0.37206319 0.97354388
131
+ O 9.49495788 10.09978614 30.54338849 T c 4 -0.59082337 1.07966442 1.12872145 0.23975903 -0.28180239 1.34768772
132
+ O 13.35099315 3.46129151 30.27456970 T c 4 1.54100327 0.22543118 0.22862253 -0.24420106 -0.45144892 1.28094792
133
+ O 17.07013032 9.85510873 30.67855206 T c 4 0.44751962 -0.11495880 0.22574947 -0.25350118 0.40541148 0.65264779
134
+ O 9.50490344 5.48409537 32.39358453 T c 4 1.43320271 -0.12273723 -0.16915315 -0.26237738 0.04638741 -0.92678165
135
+ O 13.30590568 12.16071288 32.21385236 T c 4 -0.04118992 0.75154941 -1.53332536 0.19925539 0.45802188 0.17170483
136
+ O 17.21804399 5.60860845 32.51682813 T c 4 -0.62880226 -0.65868660 0.29390663 -1.30378103 0.65082073 0.17750150
137
+ O 20.97773696 11.96087722 32.45420898 T c 4 -0.27450972 -0.95222716 0.52281551 -0.58257043 0.06740025 -0.14834255
138
+ O -0.04470397 0.18004964 31.25340068 T c 4 0.74085353 0.06125694 1.06219520 0.64695972 -1.34626210 -1.14764524
139
+ O 4.05797917 6.57709002 30.44641515 T c 4 0.40015628 0.45152439 0.14822444 -1.16482186 0.62686020 0.74550653
140
+ O 7.56056421 -0.08165637 30.50252412 T c 4 0.52743441 -0.20678998 -1.58663140 0.22210829 0.60397571 0.89604044
141
+ O 11.25325976 6.69738957 30.61073298 T c 4 0.01119907 -0.68891389 0.15020908 1.01829398 -0.77809769 0.20326965
142
+ O 5.67283635 5.57790389 32.18453836 T c 4 -0.65810809 1.28905189 -0.47957883 0.93223763 -0.08984596 0.78394347
143
+ O 9.56312016 11.93422557 32.61608961 T c 4 0.55268364 0.39192812 -0.43031275 0.44588402 -0.46958658 -0.36311719
144
+ O 13.43143080 5.49673172 32.01222495 T c 4 1.13328647 -0.37035027 -0.48899429 -0.92696267 0.70416349 0.67686576
145
+ O 17.23599197 12.01216223 32.51782775 T c 4 0.82177638 -0.82790539 -0.73978928 -0.65001959 0.56316954 -0.97883672
146
+ C 7.72589587 14.31888565 34.40328259 T 0 0 2.13430336 -0.78420767 -0.20200578 0.61958545 0.01260196 2.71453714
147
+ O 8.86063425 14.40979537 33.88532650 T 0 0 0.70156241 0.93198251 0.32686447 2.42524314 -0.22187459 -2.08028340
148
+ O 6.65084937 14.03637117 33.87190945 T 0 0 1.17188658 1.18378746 -0.72082916 -2.06712770 -0.41328678 -0.94341218
149
+ H 9.80572172 12.58943451 33.27544289 T 0 0 -0.01861009 -0.35181461 0.23026498 -0.35081011 0.39121246 1.00702739
150
+ C 7.76200188 14.64272288 35.85008013 T 0 0 -0.63919804 0.35917029 -1.05944484 -0.85384804 -0.62758803 1.84981561
151
+ H 8.70501784 15.08653653 36.11873173 T 0 0 -0.40061603 0.02585632 0.63895597 0.76618278 -0.05590247 0.28650117
152
+ H 7.02054272 15.39295076 36.00422877 T 0 0 -0.18748221 -0.01291731 0.19725307 -1.03529465 1.16434491 0.11082455
153
+ H 7.39783690 13.88203767 36.63599957 T 0 0 0.23616240 -0.13950351 0.00780834 0.60329306 0.18372616 -1.17833436
154
+ C 15.49321204 8.88021459 33.88836256 T 0 0 0.88540786 0.07720526 -0.72186747 -2.15683842 0.19275473 -0.69905311
155
+ O 14.67764431 8.92337384 32.85354270 T 0 0 -0.49625937 1.40159123 -0.99180669 0.00439544 0.70210946 0.00103202
156
+ O 16.56627717 8.28459137 33.78160464 T 0 0 -0.75552307 0.53170690 0.94077201 1.26466680 -0.30379578 0.58032632
157
+ H 16.49673534 6.07615254 33.05341828 T 0 0 0.08283980 -0.23475213 0.03974086 1.52473915 -0.52026284 -0.10593188
158
+ C 14.93373411 9.48830898 35.17410578 T 0 0 -0.10691182 0.09559338 -0.13805995 -0.09182294 -0.17266679 -0.18690063
159
+ H 15.44853898 10.43681068 35.40712589 T 0 0 -0.03511649 0.61945632 0.43215881 0.09573562 -0.01717809 -0.01743633
160
+ H 13.80021268 9.64422489 35.23554395 T 0 0 0.02522200 -0.16499500 -0.21732075 1.22640407 -0.33826762 -0.48929670
161
+ H 15.28452097 8.73919694 35.87619729 T 0 0 0.39277585 -0.10167375 -0.49160594 -0.05284306 -0.03021141 0.94578892
ket_md_seeds_2026-09-23/w9/surfvac_acohonly_s1_uma_s1_log.json ADDED
The diff for this file is too large to render. See raw diff
 
ket_md_seeds_2026-09-23/w9/surfvac_acohonly_s4.extxyz ADDED
@@ -0,0 +1,161 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 159
2
+ Lattice="15.304619172001633 0.0 -2.4611704735171115e-15 7.65230958600082 13.254188998199773 -2.4611704735171115e-15 0.0 0.0 56.23276151853117" Properties=species:S:1:pos:R:3:bulk_wyckoff:S:1:bulk_equivalent:I:1 pbc="T T T"
3
+ Ce 9.56538698 5.52257875 24.99233845 a 0
4
+ Ce 13.39154178 12.14967325 24.99233845 a 0
5
+ Ce 17.21769657 5.52257875 24.99233845 a 0
6
+ Ce 21.04385136 12.14967325 24.99233845 a 0
7
+ Ce 5.73923219 5.52257875 24.99233845 a 0
8
+ Ce 9.56538698 12.14967325 24.99233845 a 0
9
+ Ce 13.39154178 5.52257875 24.99233845 a 0
10
+ Ce 17.21769657 12.14967325 24.99233845 a 0
11
+ Ce 7.65230959 2.20903150 24.99233845 a 0
12
+ Ce 11.47846438 8.83612600 24.99233845 a 0
13
+ Ce 15.30461917 2.20903150 24.99233845 a 0
14
+ Ce 19.13077397 8.83612600 24.99233845 a 0
15
+ Ce 3.82615479 2.20903150 24.99233845 a 0
16
+ Ce 7.65230959 8.83612600 24.99233845 a 0
17
+ Ce 11.47846438 2.20903150 24.99233845 a 0
18
+ Ce 15.30461917 8.83612600 24.99233845 a 0
19
+ Ce 5.73923219 3.31354725 28.11638076 a 0
20
+ Ce 9.56538698 9.94064175 28.11638076 a 0
21
+ Ce 13.39154178 3.31354725 28.11638076 a 0
22
+ Ce 17.21769657 9.94064175 28.11638076 a 0
23
+ Ce 1.91307740 3.31354725 28.11638076 a 0
24
+ Ce 5.73923219 9.94064175 28.11638076 a 0
25
+ Ce 9.56538698 3.31354725 28.11638076 a 0
26
+ Ce 13.39154178 9.94064175 28.11638076 a 0
27
+ Ce 3.82615479 0.00000000 28.11638076 a 0
28
+ Ce 7.65230959 6.62709450 28.11638076 a 0
29
+ Ce 11.47846438 0.00000000 28.11638076 a 0
30
+ Ce 15.30461917 6.62709450 28.11638076 a 0
31
+ Ce 0.00000000 0.00000000 28.11638076 a 0
32
+ Ce 3.82615479 6.62709450 28.11638076 a 0
33
+ Ce 7.65230959 0.00000000 28.11638076 a 0
34
+ Ce 11.47846438 6.62709450 28.11638076 a 0
35
+ Ce 1.91307740 1.10451575 31.24042307 a 0
36
+ Ce 5.73923219 7.73161025 31.24042307 a 0
37
+ Ce 9.56538698 1.10451575 31.24042307 a 0
38
+ Ce 13.39154178 7.73161025 31.24042307 a 0
39
+ Ce 5.73923219 1.10451575 31.24042307 a 0
40
+ Ce 9.56538698 7.73161025 31.24042307 a 0
41
+ Ce 13.39154178 1.10451575 31.24042307 a 0
42
+ Ce 17.21769657 7.73161025 31.24042307 a 0
43
+ Ce 3.82615479 4.41806300 31.24042307 a 0
44
+ Ce 7.65230959 11.04515750 31.24042307 a 0
45
+ Ce 11.47846438 4.41806300 31.24042307 a 0
46
+ Ce 15.30461917 11.04515750 31.24042307 a 0
47
+ Ce 7.65230959 4.41806300 31.24042307 a 0
48
+ Ce 11.47846438 11.04515750 31.24042307 a 0
49
+ Ce 15.30461917 4.41806300 31.24042307 a 0
50
+ Ce 19.13077397 11.04515750 31.24042307 a 0
51
+ O 3.82615479 4.41806300 24.21132788 c 4
52
+ O 7.65230959 11.04515750 24.21132788 c 4
53
+ O 11.47846438 4.41806300 24.21132788 c 4
54
+ O 15.30461917 11.04515750 24.21132788 c 4
55
+ O 0.00000000 0.00000000 25.77334903 c 4
56
+ O 3.82615479 6.62709450 25.77334903 c 4
57
+ O 7.65230959 0.00000000 25.77334903 c 4
58
+ O 11.47846438 6.62709450 25.77334903 c 4
59
+ O 5.73923219 1.10451575 24.21132788 c 4
60
+ O 9.56538698 7.73161025 24.21132788 c 4
61
+ O 13.39154178 1.10451575 24.21132788 c 4
62
+ O 17.21769657 7.73161025 24.21132788 c 4
63
+ O 3.82615479 0.00000000 25.77334903 c 4
64
+ O 7.65230959 6.62709450 25.77334903 c 4
65
+ O 11.47846438 0.00000000 25.77334903 c 4
66
+ O 15.30461917 6.62709450 25.77334903 c 4
67
+ O 1.91307740 1.10451575 24.21132788 c 4
68
+ O 5.73923219 7.73161025 24.21132788 c 4
69
+ O 9.56538698 1.10451575 24.21132788 c 4
70
+ O 13.39154178 7.73161025 24.21132788 c 4
71
+ O 5.73923219 3.31354725 25.77334903 c 4
72
+ O 9.56538698 9.94064175 25.77334903 c 4
73
+ O 13.39154178 3.31354725 25.77334903 c 4
74
+ O 17.21769657 9.94064175 25.77334903 c 4
75
+ O 7.65230959 4.41806300 24.21132788 c 4
76
+ O 11.47846438 11.04515750 24.21132788 c 4
77
+ O 15.30461917 4.41806300 24.21132788 c 4
78
+ O 19.13077397 11.04515750 24.21132788 c 4
79
+ O 1.91307740 3.31354725 25.77334903 c 4
80
+ O 5.73923219 9.94064175 25.77334903 c 4
81
+ O 9.56538698 3.31354725 25.77334903 c 4
82
+ O 13.39154178 9.94064175 25.77334903 c 4
83
+ O 7.65230959 2.20903150 27.33537018 c 4
84
+ O 11.47846438 8.83612600 27.33537018 c 4
85
+ O 15.30461917 2.20903150 27.33537018 c 4
86
+ O 19.13077397 8.83612600 27.33537018 c 4
87
+ O 7.65230959 4.41806300 28.89739134 c 4
88
+ O 11.47846438 11.04515750 28.89739134 c 4
89
+ O 15.30461917 4.41806300 28.89739134 c 4
90
+ O 19.13077397 11.04515750 28.89739134 c 4
91
+ O 5.73923219 5.52257875 27.33537018 c 4
92
+ O 9.56538698 12.14967325 27.33537018 c 4
93
+ O 13.39154178 5.52257875 27.33537018 c 4
94
+ O 17.21769657 12.14967325 27.33537018 c 4
95
+ O 3.82615479 4.41806300 28.89739134 c 4
96
+ O 7.65230959 11.04515750 28.89739134 c 4
97
+ O 11.47846438 4.41806300 28.89739134 c 4
98
+ O 15.30461917 11.04515750 28.89739134 c 4
99
+ O 9.56538698 5.52257875 27.33537018 c 4
100
+ O 13.39154178 12.14967325 27.33537018 c 4
101
+ O 17.21769657 5.52257875 27.33537018 c 4
102
+ O 21.04385136 12.14967325 27.33537018 c 4
103
+ O 1.91307740 1.10451575 28.89739134 c 4
104
+ O 5.73923219 7.73161025 28.89739134 c 4
105
+ O 9.56538698 1.10451575 28.89739134 c 4
106
+ O 13.39154178 7.73161025 28.89739134 c 4
107
+ O 3.82615479 2.20903150 27.33537018 c 4
108
+ O 7.65230959 8.83612600 27.33537018 c 4
109
+ O 11.47846438 2.20903150 27.33537018 c 4
110
+ O 15.30461917 8.83612600 27.33537018 c 4
111
+ O 5.73923219 1.10451575 28.89739134 c 4
112
+ O 9.56538698 7.73161025 28.89739134 c 4
113
+ O 13.39154178 1.10451575 28.89739134 c 4
114
+ O 17.21769657 7.73161025 28.89739134 c 4
115
+ O 3.82615479 0.00000000 30.45941249 c 4
116
+ O 7.65230959 6.62709450 30.45941249 c 4
117
+ O 11.47846438 0.00000000 30.45941249 c 4
118
+ O 15.30461917 6.62709450 30.45941249 c 4
119
+ O 3.82615479 2.20903150 32.02143364 c 4
120
+ O 7.65230959 8.83612600 32.02143364 c 4
121
+ O 11.47846438 2.20903150 32.02143364 c 4
122
+ O 1.91307740 3.31354725 30.45941249 c 4
123
+ O 5.73923219 9.94064175 30.45941249 c 4
124
+ O 9.56538698 3.31354725 30.45941249 c 4
125
+ O 13.39154178 9.94064175 30.45941249 c 4
126
+ O 7.65230959 2.20903150 32.02143364 c 4
127
+ O 11.47846438 8.83612600 32.02143364 c 4
128
+ O 15.30461917 2.20903150 32.02143364 c 4
129
+ O 19.13077397 8.83612600 32.02143364 c 4
130
+ O 5.73923219 3.31354725 30.45941249 c 4
131
+ O 9.56538698 9.94064175 30.45941249 c 4
132
+ O 13.39154178 3.31354725 30.45941249 c 4
133
+ O 17.21769657 9.94064175 30.45941249 c 4
134
+ O 9.56538698 5.52257875 32.02143364 c 4
135
+ O 13.39154178 12.14967325 32.02143364 c 4
136
+ O 17.21769657 5.52257875 32.02143364 c 4
137
+ O 21.04385136 12.14967325 32.02143364 c 4
138
+ O 0.00000000 0.00000000 30.45941249 c 4
139
+ O 3.82615479 6.62709450 30.45941249 c 4
140
+ O 7.65230959 0.00000000 30.45941249 c 4
141
+ O 11.47846438 6.62709450 30.45941249 c 4
142
+ O 5.73923219 5.52257875 32.02143364 c 4
143
+ O 9.56538698 12.14967325 32.02143364 c 4
144
+ O 13.39154178 5.52257875 32.02143364 c 4
145
+ O 17.21769657 12.14967325 32.02143364 c 4
146
+ C 5.53029000 3.77007300 38.00165900 0 0
147
+ O 6.26808400 4.28428400 38.82154800 0 0
148
+ O 5.58507100 2.44483300 37.69509000 0 0
149
+ H 6.29913600 2.07756300 38.25550400 0 0
150
+ C 4.46487000 4.46217100 37.20433200 0 0
151
+ H 4.44528300 5.51718900 37.47057500 0 0
152
+ H 4.66873700 4.34606000 36.13780700 0 0
153
+ H 3.49512500 4.00354400 37.40872300 0 0
154
+ C 13.79541300 8.82741500 34.52828500 0 0
155
+ O 14.88538300 8.92304700 33.99556400 0 0
156
+ O 13.39696300 7.70442200 35.18659400 0 0
157
+ H 14.14776000 7.08005700 35.11372600 0 0
158
+ C 12.72585600 9.87845000 34.56324300 0 0
159
+ H 13.07266500 10.76169500 34.03039000 0 0
160
+ H 11.81477800 9.49265100 34.10105700 0 0
161
+ H 12.49107500 10.13103100 35.59939000 0 0
ket_md_seeds_2026-09-23/w9/surfvac_acohonly_s4_uma_s4.traj ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:7bdb22b57b477247ebe2173315be6e40fbd3eb040b9186b1f6a5790c25c1842e
3
+ size 10225533
ket_md_seeds_2026-09-23/w9/surfvac_acohonly_s4_uma_s4_final.extxyz ADDED
@@ -0,0 +1,161 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 159
2
+ Lattice="15.304619172001633 0.0 -2.4611704735171115e-15 7.65230958600082 13.254188998199773 -2.4611704735171115e-15 0.0 0.0 56.23276151853117" Properties=species:S:1:pos:R:3:move_mask:L:1:bulk_wyckoff:S:1:bulk_equivalent:I:1:momenta:R:3:forces:R:3 charge=0 spin=0 energy=-1323.7543222940471 free_energy=-1323.7543222940471 stress="0.003292160558167722 8.151641733658666e-05 0.0002892595239025901 8.151641733658666e-05 0.0032385706882836983 -0.0006233249688176094 0.0002892595239025901 -0.0006233249688176094 0.0013176025891364885" pbc="T T T"
3
+ Ce 9.56538698 5.52257875 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.11464529 -0.23051552 0.00071365
4
+ Ce 13.39154178 12.14967325 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.30610660 -0.22037157 0.05185044
5
+ Ce 17.21769657 5.52257875 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.25965804 -0.42263412 -0.16364032
6
+ Ce 21.04385136 12.14967325 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.32767275 -0.04106224 -0.35496837
7
+ Ce 5.73923219 5.52257875 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.17179596 -0.37801063 -0.17904826
8
+ Ce 9.56538698 12.14967325 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.56073952 -0.00634867 -0.35965791
9
+ Ce 13.39154178 5.52257875 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.17840347 -0.34318051 0.03524787
10
+ Ce 17.21769657 12.14967325 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.18477905 0.15527438 -0.33136821
11
+ Ce 7.65230959 2.20903150 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.00149508 0.10019739 0.07670078
12
+ Ce 11.47846438 8.83612600 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.40125561 0.04842400 -0.15809201
13
+ Ce 15.30461917 2.20903150 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.07328146 0.46898994 -0.80740035
14
+ Ce 19.13077397 8.83612600 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.02752323 0.16136877 -0.32780394
15
+ Ce 3.82615479 2.20903150 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.01998208 0.06061647 -0.06619164
16
+ Ce 7.65230959 8.83612600 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.02308476 -0.26707837 -0.79573965
17
+ Ce 11.47846438 2.20903150 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.05028343 0.39736891 -0.03687917
18
+ Ce 15.30461917 8.83612600 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.40238646 0.02301642 -0.23603815
19
+ Ce 5.59645220 3.32398301 28.20538334 T a 0 1.14088628 -1.13575020 -1.38448301 0.76122665 -0.24132390 0.28675005
20
+ Ce 9.50606236 9.83545560 28.08709645 T a 0 -3.00242639 2.24079643 1.16825257 0.80682701 -0.15310945 0.23804106
21
+ Ce 13.37065746 3.28008161 28.23874969 T a 0 1.53812672 -2.06129230 -0.37669143 1.19156075 -0.32797632 -1.21574342
22
+ Ce 17.28032529 9.84812795 28.15713587 T a 0 0.51114523 -0.80485711 0.98547806 -0.19735578 0.68226010 0.67026395
23
+ Ce 1.88161395 3.25816413 28.14575207 T a 0 -1.78237764 1.36060970 1.66288190 0.33305103 0.41255060 0.23097727
24
+ Ce 5.76678824 9.96801258 28.10375006 T a 0 -3.10595290 -0.24609017 4.31298295 -0.39545438 -0.24255921 0.71513033
25
+ Ce 9.39282545 3.39906022 28.25562359 T a 0 0.65314201 5.84755078 2.57611037 0.55936927 -1.12771547 -0.23585546
26
+ Ce 13.38122984 9.81893296 28.26108291 T a 0 2.68912179 0.11683900 -4.49726569 0.20075794 0.53995192 -1.19627297
27
+ Ce 3.83355648 -0.08603977 28.20152938 T a 0 -0.53843763 4.97024739 2.12189955 -0.07017537 0.32016525 -0.46325064
28
+ Ce 7.52460601 6.60979608 28.19096788 T a 0 -5.60165229 2.10207556 -1.53044061 0.60362482 -0.06156281 0.55246556
29
+ Ce 11.49919918 0.11288278 28.07003185 T a 0 -1.70961906 3.30540193 -2.21242509 -0.59062719 -0.86095828 1.56481898
30
+ Ce 15.37466215 6.59514395 28.22638420 T a 0 2.07344407 3.38313998 -1.80577084 -0.01806174 -0.41349864 -0.10744298
31
+ Ce 0.06854557 -0.03792281 28.04859040 T a 0 -2.01867934 -0.14330578 1.86628640 -0.50723290 0.40928966 0.92623997
32
+ Ce 3.82265175 6.56380207 28.14280741 T a 0 -1.07955999 1.53192041 -0.05700281 0.27137333 -0.19649012 1.06674528
33
+ Ce 7.76869898 -0.03365200 28.15647960 T a 0 2.62968532 -2.56776188 2.49330166 -0.74632221 0.72625363 0.62777346
34
+ Ce 11.53797725 6.60492443 28.17468308 T a 0 -4.18846146 0.72431821 -2.59538720 -0.53147876 -0.05541376 -0.86852568
35
+ Ce 1.92514252 1.10434586 31.30382852 T a 0 0.28259870 1.90860039 2.99849098 -0.31877613 0.19359665 0.65131199
36
+ Ce 5.68254697 7.72975995 31.57181755 T a 0 -1.04208483 0.30182111 0.16549827 0.85775161 -0.21821859 -0.63824677
37
+ Ce 9.74212312 1.09708785 31.57502146 T a 0 0.16899703 2.29163691 1.47326299 -0.98761475 0.76566356 -1.26422286
38
+ Ce 13.24580505 7.61801645 31.33621776 T a 0 -5.82410639 -3.60894006 -2.89790333 1.68275654 0.02124122 0.96895611
39
+ Ce 5.69999249 1.02429787 31.35316727 T a 0 5.85806348 1.73472063 4.79271192 0.19999896 0.66872329 0.73995233
40
+ Ce 9.54910192 7.74804727 31.43345540 T a 0 1.55261755 -0.40779773 -0.90633434 -0.46497604 -1.22319674 -0.12430992
41
+ Ce 13.52343291 1.10529279 31.49509996 T a 0 -0.49113474 -2.69908879 -2.39819042 -0.84044164 0.36167017 -1.30871654
42
+ Ce 17.42010703 7.63127367 31.56530810 T a 0 -0.67936029 0.19677771 -1.71984305 -0.72851801 -0.00980997 0.03898869
43
+ Ce 3.84184043 4.31703257 31.66584590 T a 0 -1.28503589 -0.79375738 -4.03810595 0.13069250 0.06071917 -0.72908145
44
+ Ce 7.79577603 10.91293137 31.18019018 T a 0 -0.62792423 -0.85155029 0.99638078 -1.22337174 1.02038074 1.14280188
45
+ Ce 11.59447788 4.48813866 31.19679145 T a 0 0.85032671 0.92276448 -2.93858837 -0.94097555 -0.76377451 1.44967401
46
+ Ce 15.39618547 11.00320940 31.28102516 T a 0 5.06554744 0.71576343 -1.07777987 0.15854117 0.16730945 0.48746914
47
+ Ce 7.71365521 4.45095435 31.49904425 T a 0 -0.37514200 -3.68289436 1.47627949 -0.50899172 0.13282412 -0.05759928
48
+ Ce 11.42081625 10.90927984 31.30688360 T a 0 3.60101895 -1.40150865 -1.72007507 -0.37239066 0.51864499 1.23748183
49
+ Ce 15.39552142 4.45258697 31.38961131 T a 0 0.82576611 -1.40033584 0.60570048 -0.03380382 -0.10371763 -0.21039696
50
+ Ce 19.20716201 11.12804200 31.33387939 T a 0 -1.84718905 -1.58949168 3.74625744 -0.42290837 -0.74868369 -0.65231133
51
+ O 3.82615479 4.41806300 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.04127594 0.16106735 -0.13960920
52
+ O 7.65230959 11.04515750 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.06779356 0.15908669 -0.07189713
53
+ O 11.47846438 4.41806300 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.19313221 0.05253832 -0.15530293
54
+ O 15.30461917 11.04515750 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.02533277 0.06528502 -0.11642364
55
+ O 0.00000000 0.00000000 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.07205600 -0.84446889 0.43418735
56
+ O 3.82615479 6.62709450 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.12206741 0.34334520 0.69026649
57
+ O 7.65230959 0.00000000 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.51003271 -0.22053839 0.47749630
58
+ O 11.47846438 6.62709450 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.32575685 -0.02881757 0.62134808
59
+ O 5.73923219 1.10451575 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.01724807 -0.08636895 -0.13089481
60
+ O 9.56538698 7.73161025 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.14219837 -0.10596023 -0.11469489
61
+ O 13.39154178 1.10451575 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.15647833 -0.29604650 -0.10475446
62
+ O 17.21769657 7.73161025 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.25766191 -0.02187504 -0.09851996
63
+ O 3.82615479 0.00000000 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.09389154 0.41034505 0.32187209
64
+ O 7.65230959 6.62709450 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.05850530 -0.44743353 0.30577546
65
+ O 11.47846438 0.00000000 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 0.24906152 0.26550084 -0.08871120
66
+ O 15.30461917 6.62709450 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 0.45010307 -0.23870668 0.58852774
67
+ O 1.91307740 1.10451575 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.09809925 -0.19761078 -0.10536612
68
+ O 5.73923219 7.73161025 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.25212780 0.02971481 -0.10761213
69
+ O 9.56538698 1.10451575 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.04799765 -0.00237863 -0.12473969
70
+ O 13.39154178 7.73161025 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.14643507 0.04989471 -0.12733705
71
+ O 5.73923219 3.31354725 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 0.04610344 -0.11229424 0.25926852
72
+ O 9.56538698 9.94064175 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 0.10771084 -0.30540693 0.14454401
73
+ O 13.39154178 3.31354725 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.25574636 -0.22233200 0.21841207
74
+ O 17.21769657 9.94064175 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 0.29943386 -0.19429013 0.63504797
75
+ O 7.65230959 4.41806300 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.06168958 0.12719750 -0.15060119
76
+ O 11.47846438 11.04515750 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.04380667 -0.05731884 -0.15443385
77
+ O 15.30461917 4.41806300 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.16017768 0.23333822 -0.14990769
78
+ O 19.13077397 11.04515750 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.13692884 -0.14130484 -0.11557445
79
+ O 1.91307740 3.31354725 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 0.04636728 0.24826041 -0.05488981
80
+ O 5.73923219 9.94064175 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.14676614 0.08398458 0.13559146
81
+ O 9.56538698 3.31354725 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 0.01209608 0.34387085 0.44607162
82
+ O 13.39154178 9.94064175 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.19183248 -0.12911485 0.29513925
83
+ O 7.70592900 2.19793838 27.35500336 T c 4 1.04918222 1.78441877 0.39291491 -0.32013708 0.38978893 0.36527213
84
+ O 11.50388936 8.79060156 27.45080917 T c 4 0.80851615 0.37940107 -0.47459617 0.14235869 -0.06352182 -0.39979279
85
+ O 15.34135153 2.14388412 27.16519383 T c 4 -2.04177054 0.12510809 0.17195436 -0.11794794 0.16131306 1.58337498
86
+ O 19.17332340 8.97968868 27.49623601 T c 4 -0.65892143 1.34941184 0.28929439 -0.30222389 -0.90961444 -0.90812355
87
+ O 7.35882656 4.57009205 29.27281487 T c 4 0.09840435 -0.24200033 0.49353593 0.90017140 -1.04187036 -1.04992712
88
+ O 11.31501000 10.87483044 29.15513030 T c 4 0.42002401 -0.30326883 0.73162273 1.37527132 0.61665392 -0.04988797
89
+ O 15.36039229 4.38952682 29.04099616 T c 4 -0.07821120 1.95316880 0.48083991 -0.80591482 -0.09107387 -0.39955962
90
+ O 19.08116079 11.19328972 29.06961890 T c 4 -0.80800884 0.99726486 0.08984783 -0.25537479 -0.83180720 0.39523751
91
+ O 5.70895417 5.41696093 27.38054229 T c 4 -0.61522909 -1.68945506 0.74771116 -0.06233348 0.42237899 -0.72630692
92
+ O 9.69117124 12.02484978 27.35539176 T c 4 -0.39473294 -0.22192279 -1.48445971 -0.51219112 0.67306381 -0.30162895
93
+ O 13.38070699 5.42648919 27.31587944 T c 4 -0.04524412 -0.53716856 1.21285367 0.47782049 0.76603645 0.40571323
94
+ O 17.21281794 12.27317356 27.27564922 T c 4 0.82385459 0.29286884 0.24540394 0.21062925 -0.66202635 0.24883977
95
+ O 3.88546191 4.39242727 29.05332197 T c 4 0.14476677 -0.29830348 -1.20703112 0.17984273 0.22755733 0.37700379
96
+ O 7.76894752 11.01832859 28.84540419 T c 4 0.22289163 0.38561974 1.12695394 -0.69105941 0.06161349 0.07733478
97
+ O 11.64067826 4.40441247 28.85052236 T c 4 0.20222080 1.20153305 0.29222802 -1.24656546 0.37425622 1.32092619
98
+ O 15.52931179 10.98675418 29.08443974 T c 4 0.15231369 -0.46620597 -0.63278239 -0.76087356 0.04192322 -0.70562333
99
+ O 9.47231093 5.48835349 27.55435201 T c 4 -0.12014123 -1.48408830 -0.22212105 0.15522398 0.07913840 -0.45738766
100
+ O 13.08369228 12.00511998 27.40702011 T c 4 -0.25660181 0.94223387 -0.04472381 1.60720682 -0.42213833 0.10226759
101
+ O 17.30297625 5.39205577 27.49121698 T c 4 0.15419353 -0.29412312 0.29410675 -0.50519776 1.14607084 -0.89422321
102
+ O 20.84788597 12.06869144 27.41237575 T c 4 0.84269498 -0.11410825 -0.21488493 1.54315913 0.35620657 -0.84849876
103
+ O 1.93617149 1.05151510 28.90888221 T c 4 1.07983567 1.41335647 0.28598132 -0.08277323 -0.20675592 0.42038828
104
+ O 5.72286160 7.56191983 28.89010930 T c 4 -0.20960469 -1.01816636 -0.48290007 -0.44184652 0.88270521 0.40106946
105
+ O 9.35649691 1.02977943 29.18810042 T c 4 1.40038108 0.30765850 -0.78374347 -0.11581884 0.69689834 -0.86367190
106
+ O 13.47674176 7.66132406 28.98789566 T c 4 1.20173183 1.19989441 0.63371262 -0.39920431 0.02969890 -0.19372682
107
+ O 3.79067240 2.36608160 27.35772881 T c 4 -1.32862658 -0.00088314 1.51336109 0.27605537 -1.16922700 -0.09352112
108
+ O 7.61004736 8.78103666 27.20490736 T c 4 0.64947072 0.08703311 0.42163100 0.07248110 0.22511593 1.14831662
109
+ O 11.47441813 2.21180813 27.41253125 T c 4 0.02290289 1.91962602 -0.25288480 -0.19219972 0.00481401 -0.01460611
110
+ O 15.24147128 8.83804293 27.27212479 T c 4 0.79066884 -2.28277701 0.06694556 0.63940853 -0.14220603 1.14251268
111
+ O 5.72893847 0.95695479 28.98371599 T c 4 1.17732319 -1.86219057 0.68025908 -0.36115426 0.67538726 0.07682701
112
+ O 9.53066886 7.78599538 29.11733218 T c 4 -2.25367078 1.41423685 0.00462976 -0.31894368 -0.55859447 -0.73218596
113
+ O 13.61062478 1.00144238 29.01478330 T c 4 0.33725403 0.75404580 -0.98487442 -0.57411063 0.76722217 -0.27419716
114
+ O 17.35175553 7.68286772 29.14085275 T c 4 -0.97161117 0.36393625 -0.72768835 -0.28124547 -0.08887108 -1.49882710
115
+ O 3.81692608 0.02384735 30.78828451 T c 4 -1.14399441 -0.83564726 0.13959597 0.32644311 -1.03370130 -1.09422314
116
+ O 7.47009845 6.62908727 30.73833460 T c 4 -0.37397394 0.14249703 -0.77200089 0.62585741 0.07846923 0.27239323
117
+ O 11.34136675 0.29354631 30.38845112 T c 4 1.01842392 1.73510915 -0.68415994 1.47907960 -0.97352564 0.85261858
118
+ O 15.39897836 6.59977346 30.50547228 T c 4 -0.58677795 -0.47082915 -0.00549227 -0.09303696 0.26681167 0.89198619
119
+ O 3.65127950 2.10852276 32.36308807 T c 4 -0.48567169 1.31028385 -0.01072001 -0.02246673 0.48747745 -0.50182641
120
+ O 7.73772362 8.85945169 32.11575036 T c 4 -0.33319203 1.42362199 0.99447341 -0.28928736 -0.04020682 0.81780446
121
+ O 11.53059376 2.15703908 32.16891058 T c 4 -0.66164405 -1.67504076 0.23881963 0.26928654 0.31961408 0.61182594
122
+ O 1.93181001 3.35184213 30.49347329 T c 4 0.30818962 -1.42257547 -0.67822167 0.34381673 -0.51148087 0.71796089
123
+ O 5.88587210 9.89111299 30.49526237 T c 4 -0.94737905 1.17540399 -1.29634734 -0.88483489 0.10192852 -0.12822355
124
+ O 9.54017159 3.44328032 30.51887969 T c 4 -1.13878219 0.05606452 -1.30187427 0.43015209 0.12851533 -0.04060636
125
+ O 13.56618672 9.77165246 30.64825520 T c 4 -0.72326403 -1.35947299 -0.38601675 -0.67401785 0.80648428 -0.53259760
126
+ O 8.02293967 2.31605601 32.52746283 T c 4 -0.25590552 -1.37323193 -1.11145987 -0.59754550 0.60909516 0.51515275
127
+ O 11.55033649 8.56240104 32.28140176 T c 4 -0.09460232 -1.10580540 0.13257267 -0.52287936 1.15416491 -0.33980781
128
+ O 15.35961827 2.33876865 32.17720260 T c 4 1.00714007 -0.08381409 -0.10338138 -0.09105275 -0.83897007 0.09893332
129
+ O 19.30600873 8.85175580 32.39469749 T c 4 -1.40323777 -0.87950723 1.18686998 0.13229717 -0.08160510 -0.67850953
130
+ O 5.75019387 3.18468817 30.87190332 T c 4 -0.74140221 0.65790234 -0.83518121 -0.05941691 -0.51337320 -0.22490636
131
+ O 9.54472590 9.87490180 30.56825610 T c 4 -0.77428135 -0.68742800 0.14050635 0.77014834 -0.27639386 -0.00001580
132
+ O 13.38031967 3.31768543 30.65249824 T c 4 -0.81316278 0.00928884 -0.58408574 0.19179118 -0.11806677 -0.72023177
133
+ O 17.19062256 9.64511483 30.71905052 T c 4 0.95716782 0.47542905 -0.44579000 -0.04589180 0.85955769 0.27419853
134
+ O 9.71984719 5.67136045 32.23356909 T c 4 -0.79160681 -0.33893498 -0.33872186 -0.35530999 -0.42215404 -0.41349322
135
+ O 13.29255915 11.86294427 32.54753730 T c 4 1.45108976 -0.81323308 -0.32842144 0.06554838 -0.38302830 -0.78263950
136
+ O 17.20964653 5.43804137 32.41758381 T c 4 -0.38927172 0.67894789 -0.08708589 0.13247715 0.00788413 -0.45701700
137
+ O 20.77528317 12.24301935 32.20032058 T c 4 -0.37280014 -2.06521261 -0.04751883 0.32695818 0.18176442 0.03582127
138
+ O 0.03023123 -0.05764769 30.61480929 T c 4 0.58680612 -1.76600504 -1.40022472 0.06019475 0.29093826 0.07874885
139
+ O 3.79467598 6.61135539 30.80309378 T c 4 -0.68197193 -0.44585150 -0.06398113 0.60904503 -0.21039888 -0.21050794
140
+ O 7.45410669 -0.11695455 30.66468170 T c 4 1.31376922 -1.61557998 0.60574178 -0.21019831 -0.06272533 0.40102783
141
+ O 11.51990328 6.66886446 30.47999365 T c 4 -1.06120539 0.98093189 0.90954985 -0.34114459 -0.85041726 -0.50138682
142
+ O 5.61939218 5.40467949 32.38292350 T c 4 0.60027452 0.08795345 -0.48704933 0.23780979 0.21270770 0.12590843
143
+ O 9.47526376 11.98415735 32.11831384 T c 4 -0.55749268 -0.23091050 0.39165746 0.92686409 -0.04213243 0.03633073
144
+ O 13.40141817 5.52781184 32.17007859 T c 4 0.02531688 0.58973905 0.95733511 -0.26821882 0.09093142 -0.31112263
145
+ O 17.18846591 12.07064778 31.96064251 T c 4 -0.04550583 -1.05117201 -0.05718951 0.72582066 0.13000591 0.66559750
146
+ C 6.47629093 1.22821490 35.02345312 T 0 0 0.02266775 -0.48305483 0.32272858 -0.27950969 0.63173538 0.33239380
147
+ O 7.25490030 2.30823070 35.05774343 T 0 0 0.23628323 -0.02618878 0.67365770 -0.79474282 -1.15331030 -1.59641862
148
+ O 6.09230428 0.64976607 33.97076066 T 0 0 0.02249731 -1.71034156 0.68323044 0.46997198 0.37954852 -0.40854242
149
+ H 7.50463861 2.51345283 33.88593559 T 0 0 0.03425421 -0.39873541 -0.36318231 0.55762351 -0.89543211 0.64495784
150
+ C 5.77221303 0.72190979 36.26009231 T 0 0 -0.58644632 0.92387003 1.03691473 0.18363392 -1.41473794 3.81825638
151
+ H 5.77705450 -0.46767742 36.55506169 T 0 0 0.17157311 -0.18490476 -0.04086361 0.44503868 2.22690821 -1.38239169
152
+ H 6.03731323 1.16393678 37.34192114 T 0 0 -0.62713303 -0.31926647 -0.16565296 -0.23758514 -0.21873243 -2.23360062
153
+ H 4.68512288 0.87077492 36.10418133 T 0 0 0.02877376 0.00257708 0.18450772 0.16140458 0.20143618 -0.07944315
154
+ C 15.54342645 8.82789530 34.07243850 T 0 0 -0.14754795 -0.52079495 -0.47473591 -2.49868107 0.37578234 1.42269111
155
+ O 15.01368852 8.76917682 32.81585974 T 0 0 -0.17665238 0.05528296 1.76481613 1.01809680 0.21200949 1.22157192
156
+ O 16.69880130 8.58144288 34.38344631 T 0 0 -0.62093704 1.21560191 -0.39619508 1.48561132 -0.43500194 -0.99240136
157
+ H 13.41526987 12.36155137 33.39239641 T 0 0 0.34388504 0.10500123 0.23433722 -0.12127043 -0.05020142 -0.00790659
158
+ C 14.54834301 9.16145496 35.30747293 T 0 0 0.35556192 -0.87307268 -0.10423578 -1.42949867 -1.04113781 -4.51725101
159
+ H 14.94924969 9.79529300 36.02896818 T 0 0 0.30686831 -0.03436049 0.20619823 0.91319305 2.12870836 0.90238082
160
+ H 13.53740646 9.40974312 34.79999503 T 0 0 -0.33386794 -0.08854964 0.27143283 1.05361605 0.01396071 1.22818780
161
+ H 14.48940918 8.26067307 35.88228777 T 0 0 -0.00915563 0.16503494 -0.21132465 -0.32250726 -1.42029333 0.20110729
ket_md_seeds_2026-09-23/w9/surfvac_acohonly_s4_uma_s4_log.json ADDED
The diff for this file is too large to render. See raw diff