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- .gitattributes +1 -0
- fullC/p2/omol/electrolytes/md_based/group_003.zarr/cmo_b/c/1 +3 -0
- occC/p1/dna/group_000.zarr/atom_f8/zarr.json +68 -0
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- occC/p1/dna/group_000.zarr/pair_loewdin_bo_offsets/c/0 +0 -0
- occC/p1/dna/group_000.zarr/pair_loewdin_bo_offsets/zarr.json +65 -0
- occC/p1/dna/group_000.zarr/pair_loewdin_bo_value/zarr.json +65 -0
- occC/p1/dna/group_000.zarr/pair_mayer_bo_index/c/0/0 +0 -0
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- occC/p1/dna/group_000.zarr/pair_mayer_bo_offsets/zarr.json +65 -0
- occC/p1/dna/group_000.zarr/pair_mayer_bo_value/zarr.json +65 -0
- occC/p1/dna/group_000.zarr/pair_mulliken_ovlp_index/zarr.json +68 -0
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- occC/p1/dna/group_000.zarr/pair_mulliken_ovlp_value/zarr.json +65 -0
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- occC/p1/dna/group_000.zarr/vec/zarr.json +68 -0
- occC/p1/dna/group_000.zarr/zarr.json +3073 -0
- occC/p1/electrolytes_scaled_sep/group_000.zarr/atom_f8/zarr.json +68 -0
- occC/p1/electrolytes_scaled_sep/group_000.zarr/atom_offsets/c/0 +0 -0
- occC/p1/electrolytes_scaled_sep/group_000.zarr/atom_offsets/zarr.json +65 -0
- occC/p1/electrolytes_scaled_sep/group_000.zarr/atom_shell/zarr.json +68 -0
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- occC/p1/electrolytes_scaled_sep/group_000.zarr/atom_z/zarr.json +65 -0
- occC/p1/electrolytes_scaled_sep/group_000.zarr/flags/c/0/0 +0 -0
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- occC/p1/electrolytes_scaled_sep/group_000.zarr/pair_loewdin_bo_index/zarr.json +68 -0
- occC/p1/electrolytes_scaled_sep/group_000.zarr/pair_loewdin_bo_offsets/c/0 +0 -0
- occC/p1/electrolytes_scaled_sep/group_000.zarr/pair_loewdin_bo_offsets/zarr.json +65 -0
- occC/p1/electrolytes_scaled_sep/group_000.zarr/pair_loewdin_bo_value/zarr.json +65 -0
- occC/p1/electrolytes_scaled_sep/group_000.zarr/pair_mayer_bo_index/zarr.json +68 -0
- occC/p1/electrolytes_scaled_sep/group_000.zarr/pair_mayer_bo_offsets/c/0 +0 -0
- occC/p1/electrolytes_scaled_sep/group_000.zarr/pair_mayer_bo_offsets/zarr.json +65 -0
- occC/p1/electrolytes_scaled_sep/group_000.zarr/pair_mayer_bo_value/zarr.json +65 -0
- occC/p1/electrolytes_scaled_sep/group_000.zarr/pair_mulliken_ovlp_index/zarr.json +68 -0
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- occC/p1/electrolytes_scaled_sep/group_000.zarr/pair_mulliken_ovlp_offsets/zarr.json +65 -0
- occC/p1/electrolytes_scaled_sep/group_000.zarr/pair_mulliken_ovlp_value/zarr.json +65 -0
- occC/p1/electrolytes_scaled_sep/group_000.zarr/scalar_f8/zarr.json +68 -0
- occC/p1/electrolytes_scaled_sep/group_000.zarr/scalar_i/c/0/0 +0 -0
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occC/p1/dna/group_000.zarr/atom_shell/zarr.json
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occC/p1/dna/group_000.zarr/atom_z/c/0
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occC/p1/dna/group_000.zarr/atom_z/zarr.json
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occC/p1/dna/group_000.zarr/pair_loewdin_bo_index/zarr.json
ADDED
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| 18 |
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| 40 |
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| 45 |
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occC/p1/dna/group_000.zarr/pair_loewdin_bo_offsets/c/0
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occC/p1/dna/group_000.zarr/pair_loewdin_bo_offsets/zarr.json
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@@ -0,0 +1,65 @@
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| 1 |
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{
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| 2 |
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| 37 |
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| 38 |
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| 42 |
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| 57 |
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| 62 |
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| 63 |
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|
| 65 |
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|
occC/p1/dna/group_000.zarr/pair_loewdin_bo_value/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
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|
| 1 |
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{
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| 2 |
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| 3 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 28 |
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| 29 |
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| 30 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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occC/p1/dna/group_000.zarr/pair_mayer_bo_index/c/0/0
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occC/p1/dna/group_000.zarr/pair_mayer_bo_index/zarr.json
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occC/p1/dna/group_000.zarr/pair_mayer_bo_offsets/c/0
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occC/p1/dna/group_000.zarr/pair_mayer_bo_offsets/zarr.json
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occC/p1/dna/group_000.zarr/pair_mayer_bo_value/zarr.json
ADDED
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@@ -0,0 +1,65 @@
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| 11 |
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| 40 |
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occC/p1/dna/group_000.zarr/pair_mulliken_ovlp_index/zarr.json
ADDED
|
@@ -0,0 +1,68 @@
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| 1 |
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| 17 |
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| 18 |
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| 20 |
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| 21 |
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| 33 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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|
| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 45 |
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| 48 |
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| 56 |
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| 57 |
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| 58 |
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|
| 59 |
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|
| 60 |
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| 61 |
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| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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| 67 |
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| 68 |
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occC/p1/dna/group_000.zarr/pair_mulliken_ovlp_offsets/c/0
ADDED
|
Binary file (1.24 kB). View file
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|
|
occC/p1/dna/group_000.zarr/pair_mulliken_ovlp_offsets/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
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| 1 |
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| 15 |
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| 16 |
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| 17 |
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| 26 |
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| 30 |
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| 32 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 42 |
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occC/p1/dna/group_000.zarr/pair_mulliken_ovlp_value/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
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| 1 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 18 |
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| 27 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 44 |
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| 45 |
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| 46 |
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| 57 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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|
occC/p1/dna/group_000.zarr/scalar_f8/zarr.json
ADDED
|
@@ -0,0 +1,68 @@
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| 1 |
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| 2 |
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| 12 |
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| 13 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 30 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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|
| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 64 |
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occC/p1/dna/group_000.zarr/scalar_i/c/0/0
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occC/p1/dna/group_000.zarr/scalar_i/zarr.json
ADDED
|
@@ -0,0 +1,68 @@
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| 1 |
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| 2 |
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| 16 |
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| 17 |
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| 45 |
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| 56 |
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| 57 |
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| 59 |
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| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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|
occC/p1/dna/group_000.zarr/vec/zarr.json
ADDED
|
@@ -0,0 +1,68 @@
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|
|
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|
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|
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|
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|
|
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|
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|
| 1 |
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{
|
| 2 |
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"shape": [
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| 3 |
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|
| 4 |
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| 5 |
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| 6 |
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|
| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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|
| 15 |
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|
| 16 |
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| 17 |
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|
| 18 |
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|
| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 25 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
+
{
|
| 39 |
+
"name": "blosc",
|
| 40 |
+
"configuration": {
|
| 41 |
+
"typesize": 8,
|
| 42 |
+
"cname": "zstd",
|
| 43 |
+
"clevel": 5,
|
| 44 |
+
"shuffle": "shuffle",
|
| 45 |
+
"blocksize": 0
|
| 46 |
+
}
|
| 47 |
+
}
|
| 48 |
+
],
|
| 49 |
+
"index_codecs": [
|
| 50 |
+
{
|
| 51 |
+
"name": "bytes",
|
| 52 |
+
"configuration": {
|
| 53 |
+
"endian": "little"
|
| 54 |
+
}
|
| 55 |
+
},
|
| 56 |
+
{
|
| 57 |
+
"name": "crc32c"
|
| 58 |
+
}
|
| 59 |
+
],
|
| 60 |
+
"index_location": "end"
|
| 61 |
+
}
|
| 62 |
+
}
|
| 63 |
+
],
|
| 64 |
+
"attributes": {},
|
| 65 |
+
"zarr_format": 3,
|
| 66 |
+
"node_type": "array",
|
| 67 |
+
"storage_transformers": []
|
| 68 |
+
}
|
occC/p1/dna/group_000.zarr/zarr.json
ADDED
|
@@ -0,0 +1,3073 @@
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|
|
|
| 1 |
+
{
|
| 2 |
+
"attributes": {
|
| 3 |
+
"schema": "omol_elec/pass_a/2",
|
| 4 |
+
"shells": [
|
| 5 |
+
"s",
|
| 6 |
+
"p",
|
| 7 |
+
"d",
|
| 8 |
+
"f",
|
| 9 |
+
"g"
|
| 10 |
+
],
|
| 11 |
+
"scalar_f8_cols": [
|
| 12 |
+
"e_total",
|
| 13 |
+
"e_total_engrad",
|
| 14 |
+
"e_nuc_rep",
|
| 15 |
+
"e_one_elec",
|
| 16 |
+
"e_two_elec",
|
| 17 |
+
"e_kinetic",
|
| 18 |
+
"virial_ratio",
|
| 19 |
+
"e_xc",
|
| 20 |
+
"e_nl",
|
| 21 |
+
"e_exchange",
|
| 22 |
+
"n_alpha_int",
|
| 23 |
+
"n_beta_int",
|
| 24 |
+
"s2",
|
| 25 |
+
"s2_ideal",
|
| 26 |
+
"s2_dev",
|
| 27 |
+
"conv_denergy",
|
| 28 |
+
"conv_maxdp",
|
| 29 |
+
"conv_rmsdp",
|
| 30 |
+
"conv_diiserr",
|
| 31 |
+
"smallest_ovlp_eig",
|
| 32 |
+
"grad_norm",
|
| 33 |
+
"grad_rms",
|
| 34 |
+
"grad_max",
|
| 35 |
+
"run_time_s",
|
| 36 |
+
"dipole_au",
|
| 37 |
+
"dipole_debye",
|
| 38 |
+
"quad_iso",
|
| 39 |
+
"npa_core",
|
| 40 |
+
"npa_valence",
|
| 41 |
+
"npa_rydberg",
|
| 42 |
+
"nbo_lewis",
|
| 43 |
+
"nbo_nonlewis",
|
| 44 |
+
"homo_a",
|
| 45 |
+
"lumo_a",
|
| 46 |
+
"gap_a",
|
| 47 |
+
"homo_b",
|
| 48 |
+
"lumo_b",
|
| 49 |
+
"gap_b"
|
| 50 |
+
],
|
| 51 |
+
"scalar_i_cols": [
|
| 52 |
+
"charge",
|
| 53 |
+
"mult",
|
| 54 |
+
"nelec",
|
| 55 |
+
"nbas",
|
| 56 |
+
"naux",
|
| 57 |
+
"n_lindep",
|
| 58 |
+
"scf_cycles",
|
| 59 |
+
"n_atoms"
|
| 60 |
+
],
|
| 61 |
+
"flag_cols": [
|
| 62 |
+
"scf_converged",
|
| 63 |
+
"terminated_normally",
|
| 64 |
+
"nbo_available",
|
| 65 |
+
"npa_available",
|
| 66 |
+
"is_uhf",
|
| 67 |
+
"has_fock"
|
| 68 |
+
],
|
| 69 |
+
"vec_cols": [
|
| 70 |
+
"dipole_elec_0",
|
| 71 |
+
"dipole_elec_1",
|
| 72 |
+
"dipole_elec_2",
|
| 73 |
+
"dipole_nuc_0",
|
| 74 |
+
"dipole_nuc_1",
|
| 75 |
+
"dipole_nuc_2",
|
| 76 |
+
"dipole_total_0",
|
| 77 |
+
"dipole_total_1",
|
| 78 |
+
"dipole_total_2",
|
| 79 |
+
"rot_const_cm_0",
|
| 80 |
+
"rot_const_cm_1",
|
| 81 |
+
"rot_const_cm_2",
|
| 82 |
+
"rot_const_mhz_0",
|
| 83 |
+
"rot_const_mhz_1",
|
| 84 |
+
"rot_const_mhz_2",
|
| 85 |
+
"quad_diag_0",
|
| 86 |
+
"quad_diag_1",
|
| 87 |
+
"quad_diag_2",
|
| 88 |
+
"quad_nuc_0",
|
| 89 |
+
"quad_nuc_1",
|
| 90 |
+
"quad_nuc_2",
|
| 91 |
+
"quad_nuc_3",
|
| 92 |
+
"quad_nuc_4",
|
| 93 |
+
"quad_nuc_5",
|
| 94 |
+
"quad_elec_0",
|
| 95 |
+
"quad_elec_1",
|
| 96 |
+
"quad_elec_2",
|
| 97 |
+
"quad_elec_3",
|
| 98 |
+
"quad_elec_4",
|
| 99 |
+
"quad_elec_5",
|
| 100 |
+
"quad_total_0",
|
| 101 |
+
"quad_total_1",
|
| 102 |
+
"quad_total_2",
|
| 103 |
+
"quad_total_3",
|
| 104 |
+
"quad_total_4",
|
| 105 |
+
"quad_total_5"
|
| 106 |
+
],
|
| 107 |
+
"atom_f8_cols": [
|
| 108 |
+
"coords_x",
|
| 109 |
+
"coords_y",
|
| 110 |
+
"coords_z",
|
| 111 |
+
"forces_x",
|
| 112 |
+
"forces_y",
|
| 113 |
+
"forces_z",
|
| 114 |
+
"mulliken_q",
|
| 115 |
+
"mulliken_s",
|
| 116 |
+
"loewdin_q",
|
| 117 |
+
"loewdin_s",
|
| 118 |
+
"mayer_NA",
|
| 119 |
+
"mayer_ZA",
|
| 120 |
+
"mayer_QA",
|
| 121 |
+
"mayer_VA",
|
| 122 |
+
"mayer_BVA",
|
| 123 |
+
"mayer_FA",
|
| 124 |
+
"npa_q",
|
| 125 |
+
"npa_atom_core",
|
| 126 |
+
"npa_atom_val",
|
| 127 |
+
"npa_atom_ryd",
|
| 128 |
+
"npa_spin"
|
| 129 |
+
],
|
| 130 |
+
"atom_shell_cols": [
|
| 131 |
+
"mulliken_shell_q_s",
|
| 132 |
+
"mulliken_shell_q_p",
|
| 133 |
+
"mulliken_shell_q_d",
|
| 134 |
+
"mulliken_shell_q_f",
|
| 135 |
+
"mulliken_shell_q_g",
|
| 136 |
+
"mulliken_shell_s_s",
|
| 137 |
+
"mulliken_shell_s_p",
|
| 138 |
+
"mulliken_shell_s_d",
|
| 139 |
+
"mulliken_shell_s_f",
|
| 140 |
+
"mulliken_shell_s_g",
|
| 141 |
+
"loewdin_shell_q_s",
|
| 142 |
+
"loewdin_shell_q_p",
|
| 143 |
+
"loewdin_shell_q_d",
|
| 144 |
+
"loewdin_shell_q_f",
|
| 145 |
+
"loewdin_shell_q_g",
|
| 146 |
+
"loewdin_shell_s_s",
|
| 147 |
+
"loewdin_shell_s_p",
|
| 148 |
+
"loewdin_shell_s_d",
|
| 149 |
+
"loewdin_shell_s_f",
|
| 150 |
+
"loewdin_shell_s_g",
|
| 151 |
+
"natural_config_s",
|
| 152 |
+
"natural_config_p",
|
| 153 |
+
"natural_config_d",
|
| 154 |
+
"natural_config_f",
|
| 155 |
+
"natural_config_g"
|
| 156 |
+
],
|
| 157 |
+
"pair_names": [
|
| 158 |
+
"mayer_bo",
|
| 159 |
+
"loewdin_bo",
|
| 160 |
+
"mulliken_ovlp"
|
| 161 |
+
],
|
| 162 |
+
"dataset": "dna",
|
| 163 |
+
"has_matrices": false,
|
| 164 |
+
"calc_id": [
|
| 165 |
+
"dna__5dlj_G6_S--_frame0_0_1",
|
| 166 |
+
"dna__1r71_J17_E_frame0_-2_1",
|
| 167 |
+
"dna__6le9_J71_--_frame1_-2_1",
|
| 168 |
+
"dna__1ixy_E20_--_frame1_-1_1",
|
| 169 |
+
"dna__7a08_J-53_S-_frame0_-1_1",
|
| 170 |
+
"dna__5d46_B4_E-_frame1_-4_1",
|
| 171 |
+
"dna__3av1_I38_S-_frame0_0_1",
|
| 172 |
+
"dna__4nca_C4_S-_frame0_0_1",
|
| 173 |
+
"dna__2a6o_D12_S--_frame0_0_1",
|
| 174 |
+
"dna__5btf_H8_--_frame1_-6_1",
|
| 175 |
+
"dna__1tup_F1108_S--_frame0_-1_1",
|
| 176 |
+
"dna__6px1_J122_S-_frame9_-1_1",
|
| 177 |
+
"dna__5cpk_J7_S-_frame9_-1_1",
|
| 178 |
+
"dna__6lwl_H1_--_frame9_-3_1",
|
| 179 |
+
"dna__4awl_I1_E-_frame1_-2_1",
|
| 180 |
+
"dna__7ogs_G2_E-_frame0_-4_1",
|
| 181 |
+
"dna__3azi_J285_--_frame9_-2_1",
|
| 182 |
+
"dna__6lct_D5_S-_frame0_-1_1",
|
| 183 |
+
"dna__4wqs_Z3_S-_frame1_-1_1",
|
| 184 |
+
"dna__8sn9_J67_S-_frame0_-1_1",
|
| 185 |
+
"dna__6dsx_T5_E-_frame9_-3_1",
|
| 186 |
+
"dna__1mht_C424_S--_frame0_-2_1",
|
| 187 |
+
"dna__3pov_C2_E-_frame0_-2_1",
|
| 188 |
+
"dna__8ex9_D0_E_frame1_-3_1",
|
| 189 |
+
"dna__6x2f_P48_S--_frame1_-2_1",
|
| 190 |
+
"dna__5yx2_E444_S-_frame0_0_1",
|
| 191 |
+
"dna__4j8w_I18_S-_frame0_1_1",
|
| 192 |
+
"dna__1j47_C120_eqeq_frame1_-3_1",
|
| 193 |
+
"dna__4x23_J81_E_frame0_-3_1",
|
| 194 |
+
"dna__3mu6_G15_S--_frame1_-2_1",
|
| 195 |
+
"dna__7eh1_G19_S--_frame0_-1_1",
|
| 196 |
+
"dna__6ki6_C9_S-_frame0_0_1",
|
| 197 |
+
"dna__5zbx_J154_S-_frame9_-1_1",
|
| 198 |
+
"dna__7s01_N7_S--_frame1_-2_1",
|
| 199 |
+
"dna__3av2_I120_--_frame1_-3_1",
|
| 200 |
+
"dna__7oh9_I53_E-_frame9_-4_1",
|
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|
| 1336 |
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|
| 1337 |
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],
|
| 1338 |
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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+
"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
| 1375 |
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"RHF",
|
| 1376 |
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"RHF",
|
| 1377 |
+
"RHF",
|
| 1378 |
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"RHF",
|
| 1379 |
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"RHF",
|
| 1380 |
+
"RHF",
|
| 1381 |
+
"RHF",
|
| 1382 |
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"RHF",
|
| 1383 |
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"RHF",
|
| 1384 |
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"RHF",
|
| 1385 |
+
"RHF",
|
| 1386 |
+
"RHF",
|
| 1387 |
+
"RHF",
|
| 1388 |
+
"RHF",
|
| 1389 |
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"RHF",
|
| 1390 |
+
"RHF",
|
| 1391 |
+
"RHF",
|
| 1392 |
+
"RHF",
|
| 1393 |
+
"RHF",
|
| 1394 |
+
"RHF",
|
| 1395 |
+
"RHF",
|
| 1396 |
+
"RHF",
|
| 1397 |
+
"RHF",
|
| 1398 |
+
"RHF",
|
| 1399 |
+
"RHF",
|
| 1400 |
+
"RHF",
|
| 1401 |
+
"RHF",
|
| 1402 |
+
"RHF",
|
| 1403 |
+
"RHF",
|
| 1404 |
+
"RHF",
|
| 1405 |
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"RHF",
|
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+
"RHF",
|
| 1407 |
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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| 1412 |
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"RHF",
|
| 1413 |
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"RHF",
|
| 1414 |
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"RHF",
|
| 1415 |
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"RHF",
|
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"RHF",
|
| 1417 |
+
"RHF",
|
| 1418 |
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"RHF",
|
| 1419 |
+
"RHF",
|
| 1420 |
+
"RHF",
|
| 1421 |
+
"RHF",
|
| 1422 |
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"RHF",
|
| 1423 |
+
"RHF",
|
| 1424 |
+
"RHF",
|
| 1425 |
+
"RHF",
|
| 1426 |
+
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|
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|
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|
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"RHF",
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"RHF",
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"RHF",
|
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"RHF",
|
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"RHF",
|
| 1643 |
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"RHF",
|
| 1644 |
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"RHF",
|
| 1645 |
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"RHF",
|
| 1646 |
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"RHF",
|
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"RHF",
|
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"RHF",
|
| 1649 |
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"RHF",
|
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"RHF",
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"RHF",
|
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"RHF",
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
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"RHF",
|
| 1670 |
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"RHF",
|
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"RHF",
|
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"RHF",
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"RHF",
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|
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|
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|
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|
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|
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"RHF",
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|
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|
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"RHF",
|
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|
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|
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"RHF",
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"RHF",
|
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|
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
|
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|
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"RHF",
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"RHF",
|
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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|
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"RHF",
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"RHF",
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|
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"RHF",
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"RHF",
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"RHF",
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"RHF",
|
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"RHF",
|
| 1758 |
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"RHF",
|
| 1759 |
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"RHF",
|
| 1760 |
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"RHF",
|
| 1761 |
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"RHF",
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| 1762 |
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"RHF",
|
| 1763 |
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"RHF",
|
| 1764 |
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"RHF",
|
| 1765 |
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"RHF",
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| 1766 |
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"RHF",
|
| 1767 |
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"RHF",
|
| 1768 |
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"RHF",
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| 1769 |
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"RHF",
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| 1770 |
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"RHF",
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"RHF",
|
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"RHF",
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| 1773 |
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"RHF",
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"RHF",
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| 1775 |
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"RHF",
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"RHF",
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"RHF",
|
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"RHF",
|
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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| 1800 |
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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| 1827 |
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"RHF",
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| 1828 |
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"RHF",
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"RHF",
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| 1830 |
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
|
| 1838 |
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"RHF",
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"RHF",
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| 1840 |
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
|
| 1847 |
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"RHF",
|
| 1848 |
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"RHF",
|
| 1849 |
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"RHF",
|
| 1850 |
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"RHF",
|
| 1851 |
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"RHF",
|
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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"RHF",
|
| 1859 |
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"RHF",
|
| 1860 |
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"RHF",
|
| 1861 |
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"RHF",
|
| 1862 |
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"RHF",
|
| 1863 |
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"RHF",
|
| 1864 |
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"RHF",
|
| 1865 |
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"RHF",
|
| 1866 |
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"RHF",
|
| 1867 |
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"RHF",
|
| 1868 |
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"RHF",
|
| 1869 |
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"RHF",
|
| 1870 |
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"RHF",
|
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"RHF",
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"RHF",
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"RHF",
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"RHF",
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| 1875 |
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"RHF",
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| 1876 |
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"RHF",
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"RHF",
|
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"RHF",
|
| 1879 |
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"RHF",
|
| 1880 |
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"RHF",
|
| 1881 |
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"RHF",
|
| 1882 |
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| 1883 |
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|
| 1884 |
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| 1885 |
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| 1886 |
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| 1887 |
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| 1894 |
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| 1895 |
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"RHF",
|
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| 1910 |
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| 1911 |
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| 1912 |
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| 1913 |
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| 1914 |
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| 1915 |
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"RHF",
|
| 1916 |
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"RHF",
|
| 1917 |
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"RHF",
|
| 1918 |
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"RHF",
|
| 1919 |
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"RHF",
|
| 1920 |
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"RHF",
|
| 1921 |
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"RHF",
|
| 1922 |
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"RHF",
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| 1923 |
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|
| 1924 |
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| 1927 |
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| 1928 |
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| 1929 |
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|
| 1930 |
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| 1931 |
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| 1932 |
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| 1933 |
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| 1934 |
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| 1956 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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|
| 49 |
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|
| 50 |
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|
| 51 |
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|
| 52 |
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|
| 53 |
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{
|
| 54 |
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|
| 55 |
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|
| 56 |
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|
| 57 |
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"index_location": "end"
|
| 58 |
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|
| 59 |
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|
| 60 |
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| 61 |
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| 62 |
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| 63 |
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| 65 |
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|
occC/p1/electrolytes_scaled_sep/group_000.zarr/atom_shell/zarr.json
ADDED
|
@@ -0,0 +1,68 @@
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|
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|
|
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|
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|
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|
|
|
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|
|
|
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|
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|
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|
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|
|
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|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
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|
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|
|
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|
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|
|
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|
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|
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|
|
|
|
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|
|
|
|
|
|
| 1 |
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{
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| 2 |
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| 3 |
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57326,
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| 4 |
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| 5 |
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| 6 |
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| 11 |
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67555,
|
| 12 |
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| 13 |
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| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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{
|
| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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| 46 |
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| 47 |
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|
| 48 |
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|
| 49 |
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|
| 50 |
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| 51 |
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| 52 |
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| 55 |
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| 56 |
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|
| 57 |
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| 58 |
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|
| 59 |
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|
| 60 |
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| 61 |
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| 62 |
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|
| 63 |
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| 64 |
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| 65 |
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|
| 66 |
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| 67 |
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occC/p1/electrolytes_scaled_sep/group_000.zarr/atom_z/c/0
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Binary file (5.9 kB). View file
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occC/p1/electrolytes_scaled_sep/group_000.zarr/atom_z/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
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|
| 1 |
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{
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| 2 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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|
| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 26 |
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| 27 |
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| 30 |
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| 31 |
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|
| 32 |
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|
| 33 |
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| 34 |
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| 35 |
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| 36 |
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|
| 37 |
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| 38 |
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|
| 39 |
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| 40 |
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|
| 41 |
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| 42 |
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| 43 |
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| 44 |
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| 45 |
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| 48 |
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| 57 |
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| 58 |
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occC/p1/electrolytes_scaled_sep/group_000.zarr/flags/c/0/0
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|
Binary file (801 Bytes). View file
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occC/p1/electrolytes_scaled_sep/group_000.zarr/flags/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
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|
| 1 |
+
{
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| 2 |
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| 6 |
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| 7 |
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| 8 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 31 |
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| 32 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 44 |
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| 53 |
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| 54 |
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| 55 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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| 63 |
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| 64 |
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| 65 |
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|
occC/p1/electrolytes_scaled_sep/group_000.zarr/pair_loewdin_bo_index/zarr.json
ADDED
|
@@ -0,0 +1,68 @@
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|
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|
| 1 |
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{
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| 2 |
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
+
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|
| 20 |
+
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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|
| 25 |
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|
| 26 |
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|
| 27 |
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|
| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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{
|
| 33 |
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|
| 34 |
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|
| 35 |
+
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|
| 36 |
+
}
|
| 37 |
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|
| 38 |
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{
|
| 39 |
+
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|
| 40 |
+
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|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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| 47 |
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|
| 48 |
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|
| 49 |
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|
| 50 |
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|
| 51 |
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|
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| 54 |
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|
| 55 |
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|
| 56 |
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{
|
| 57 |
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|
| 58 |
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|
| 59 |
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|
| 60 |
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"index_location": "end"
|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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| 68 |
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occC/p1/electrolytes_scaled_sep/group_000.zarr/pair_loewdin_bo_offsets/c/0
ADDED
|
Binary file (1.63 kB). View file
|
|
|
occC/p1/electrolytes_scaled_sep/group_000.zarr/pair_loewdin_bo_offsets/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
|
|
|
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|
|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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| 1 |
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| 2 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 25 |
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| 26 |
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| 28 |
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| 29 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 35 |
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|
| 36 |
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|
| 37 |
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| 38 |
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|
| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 54 |
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occC/p1/electrolytes_scaled_sep/group_000.zarr/pair_loewdin_bo_value/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
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|
| 1 |
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{
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| 2 |
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| 4 |
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| 5 |
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| 6 |
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| 8 |
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|
| 9 |
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| 10 |
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254240
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| 11 |
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| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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| 18 |
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|
| 19 |
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| 20 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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"endian": "little"
|
| 33 |
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}
|
| 34 |
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|
| 35 |
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{
|
| 36 |
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"name": "blosc",
|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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| 44 |
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|
| 45 |
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|
| 46 |
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| 47 |
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| 48 |
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| 49 |
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|
| 50 |
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|
| 51 |
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|
| 52 |
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|
| 53 |
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{
|
| 54 |
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|
| 55 |
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|
| 56 |
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|
| 57 |
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|
| 58 |
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|
| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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|
occC/p1/electrolytes_scaled_sep/group_000.zarr/pair_mayer_bo_index/zarr.json
ADDED
|
@@ -0,0 +1,68 @@
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|
| 1 |
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{
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| 2 |
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| 3 |
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281553,
|
| 4 |
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| 5 |
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| 6 |
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|
| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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|
| 12 |
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| 13 |
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|
| 14 |
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|
| 15 |
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|
| 16 |
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|
| 17 |
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|
| 18 |
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|
| 19 |
+
"separator": "/"
|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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}
|
| 37 |
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|
| 38 |
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{
|
| 39 |
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"name": "blosc",
|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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| 51 |
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| 56 |
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| 57 |
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| 58 |
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|
| 59 |
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| 60 |
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| 61 |
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| 62 |
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|
| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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occC/p1/electrolytes_scaled_sep/group_000.zarr/pair_mayer_bo_offsets/c/0
ADDED
|
Binary file (1.63 kB). View file
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|
occC/p1/electrolytes_scaled_sep/group_000.zarr/pair_mayer_bo_offsets/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
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|
|
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|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"shape": [
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| 3 |
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|
| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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| 10 |
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| 11 |
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| 12 |
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|
| 13 |
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| 14 |
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|
| 15 |
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"name": "default",
|
| 16 |
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|
| 17 |
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"separator": "/"
|
| 18 |
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|
| 19 |
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|
| 20 |
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|
| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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|
| 26 |
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| 27 |
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| 28 |
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|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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|
| 42 |
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|
| 43 |
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| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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| 49 |
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|
| 50 |
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|
| 51 |
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|
| 52 |
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|
| 53 |
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|
| 54 |
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"name": "crc32c"
|
| 55 |
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|
| 56 |
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|
| 57 |
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|
| 58 |
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|
| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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"zarr_format": 3,
|
| 63 |
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"node_type": "array",
|
| 64 |
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|
| 65 |
+
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|
occC/p1/electrolytes_scaled_sep/group_000.zarr/pair_mayer_bo_value/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
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|
|
|
|
|
|
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|
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|
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|
|
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|
|
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|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
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"shape": [
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| 3 |
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281553
|
| 4 |
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| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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"chunk_shape": [
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| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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"name": "default",
|
| 16 |
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"configuration": {
|
| 17 |
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"separator": "/"
|
| 18 |
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}
|
| 19 |
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|
| 20 |
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|
| 21 |
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|
| 22 |
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|
| 23 |
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|
| 24 |
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|
| 25 |
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"chunk_shape": [
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| 26 |
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| 27 |
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|
| 28 |
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|
| 29 |
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{
|
| 30 |
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"name": "bytes",
|
| 31 |
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|
| 32 |
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"endian": "little"
|
| 33 |
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}
|
| 34 |
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},
|
| 35 |
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{
|
| 36 |
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"name": "blosc",
|
| 37 |
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|
| 38 |
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|
| 39 |
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"cname": "zstd",
|
| 40 |
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|
| 41 |
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|
| 42 |
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| 47 |
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|
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| 52 |
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| 53 |
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| 54 |
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occC/p1/electrolytes_scaled_sep/group_000.zarr/pair_mulliken_ovlp_index/zarr.json
ADDED
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@@ -0,0 +1,68 @@
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| 33 |
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| 34 |
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| 35 |
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| 37 |
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| 38 |
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| 39 |
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|
| 40 |
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| 41 |
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| 42 |
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| 45 |
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| 50 |
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occC/p1/electrolytes_scaled_sep/group_000.zarr/pair_mulliken_ovlp_offsets/c/0
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occC/p1/electrolytes_scaled_sep/group_000.zarr/pair_mulliken_ovlp_offsets/zarr.json
ADDED
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@@ -0,0 +1,65 @@
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|
| 1 |
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occC/p1/electrolytes_scaled_sep/group_000.zarr/pair_mulliken_ovlp_value/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
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occC/p1/electrolytes_scaled_sep/group_000.zarr/scalar_f8/zarr.json
ADDED
|
@@ -0,0 +1,68 @@
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| 15 |
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| 16 |
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| 18 |
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| 38 |
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| 40 |
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| 60 |
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| 64 |
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occC/p1/electrolytes_scaled_sep/group_000.zarr/scalar_i/c/0/0
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Binary file (7.79 kB). View file
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