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- fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/atom_shell/zarr.json +68 -0
- fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/atom_z/zarr.json +65 -0
- fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/cmo_a/zarr.json +55 -0
- fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/cmo_a_offsets/zarr.json +65 -0
- fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/cmo_b/zarr.json +55 -0
- fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/eps_a/zarr.json +65 -0
- fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/eps_a_offsets/zarr.json +65 -0
- fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/eps_b/zarr.json +65 -0
- fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/eps_b_offsets/zarr.json +65 -0
- fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/fock_a_offsets/zarr.json +65 -0
- fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/gbw_eps_a/zarr.json +65 -0
- fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/gbw_eps_b/zarr.json +65 -0
- fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/gbw_occ_a/zarr.json +65 -0
- fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/gbw_occ_b/zarr.json +65 -0
- fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/mo_f8/zarr.json +68 -0
- fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/mo_flags/zarr.json +65 -0
- fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/occ_a/zarr.json +65 -0
- fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/pair_loewdin_bo_index/zarr.json +68 -0
- fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/pair_loewdin_bo_offsets/zarr.json +65 -0
- fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/pair_loewdin_bo_value/zarr.json +65 -0
- fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/pair_mayer_bo_value/zarr.json +65 -0
- fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/pair_mulliken_ovlp_index/zarr.json +68 -0
- fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/scalar_f8/zarr.json +68 -0
- fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/scalar_i/zarr.json +68 -0
- fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/vec/zarr.json +68 -0
- fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/zarr.json +0 -0
- fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/atom_f8/zarr.json +68 -0
- fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/atom_offsets/c/0 +0 -0
- fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/atom_offsets/zarr.json +65 -0
- fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/atom_z/c/0 +0 -0
- fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/cmo_a/zarr.json +55 -0
- fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/cmo_a_offsets/c/0 +0 -0
- fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/cmo_b/zarr.json +55 -0
- fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/cmo_b_offsets/c/0 +0 -0
- fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/cmo_b_offsets/zarr.json +65 -0
- fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/eps_a/zarr.json +65 -0
- fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/eps_a_offsets/c/0 +0 -0
- fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/eps_b_offsets/c/0 +0 -0
- fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/flags/c/0/0 +0 -0
- fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/flags/zarr.json +65 -0
- fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/fock_a/zarr.json +65 -0
- fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/fock_a_offsets/c/0 +0 -0
- fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/fock_b/zarr.json +65 -0
- fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/fock_b_offsets/c/0 +0 -0
- fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/fock_b_offsets/zarr.json +65 -0
- fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/gbw_eps_a_offsets/c/0 +0 -0
- fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/gbw_eps_a_offsets/zarr.json +65 -0
- fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/gbw_eps_b_offsets/c/0 +0 -0
- fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/gbw_eps_b_offsets/zarr.json +65 -0
- fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/gbw_occ_a/c/0 +0 -0
fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/atom_shell/zarr.json
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fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/atom_z/zarr.json
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fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/cmo_a/zarr.json
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fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/cmo_a_offsets/zarr.json
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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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| 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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| 46 |
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| 47 |
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| 48 |
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| 53 |
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| 54 |
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| 57 |
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fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/cmo_b/zarr.json
ADDED
|
@@ -0,0 +1,55 @@
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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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| 2 |
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| 6 |
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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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| 20 |
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| 26 |
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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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| 43 |
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| 44 |
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| 45 |
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| 46 |
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| 55 |
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fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/eps_a/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
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| 1 |
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| 2 |
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| 9 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 16 |
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| 18 |
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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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| 46 |
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| 47 |
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| 48 |
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| 53 |
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| 54 |
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| 59 |
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| 60 |
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| 63 |
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| 65 |
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|
fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/eps_a_offsets/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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| 5 |
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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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| 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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| 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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| 47 |
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| 48 |
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| 57 |
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| 61 |
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| 62 |
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| 63 |
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| 65 |
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fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/eps_b/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
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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 |
+
302116
|
| 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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| 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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75529
|
| 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 |
+
"endian": "little"
|
| 33 |
+
}
|
| 34 |
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},
|
| 35 |
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{
|
| 36 |
+
"name": "blosc",
|
| 37 |
+
"configuration": {
|
| 38 |
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"typesize": 8,
|
| 39 |
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"cname": "zstd",
|
| 40 |
+
"clevel": 5,
|
| 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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"name": "bytes",
|
| 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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"node_type": "array",
|
| 64 |
+
"storage_transformers": []
|
| 65 |
+
}
|
fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/eps_b_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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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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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| 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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162
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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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"chunk_shape": [
|
| 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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| 52 |
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| 53 |
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| 54 |
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| 56 |
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| 57 |
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| 58 |
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| 65 |
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fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/fock_a_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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|
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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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| 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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"chunk_shape": [
|
| 10 |
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162
|
| 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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"chunk_shape": [
|
| 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 |
+
"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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|
fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/gbw_eps_a/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
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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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| 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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| 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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| 52 |
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| 53 |
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| 54 |
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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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|
fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/gbw_eps_b/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
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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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"chunk_shape": [
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| 10 |
+
306246
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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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102082
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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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|
| 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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|
fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/gbw_occ_a/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 |
+
"shape": [
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| 3 |
+
302153
|
| 4 |
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],
|
| 5 |
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"data_type": "float64",
|
| 6 |
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|
| 7 |
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"name": "regular",
|
| 8 |
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|
| 9 |
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"chunk_shape": [
|
| 10 |
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306246
|
| 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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"configuration": {
|
| 25 |
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"chunk_shape": [
|
| 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 |
+
"name": "blosc",
|
| 37 |
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"configuration": {
|
| 38 |
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"typesize": 8,
|
| 39 |
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"cname": "zstd",
|
| 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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"index_codecs": [
|
| 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 |
+
}
|
| 59 |
+
}
|
| 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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|
fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/gbw_occ_b/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"shape": [
|
| 3 |
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302153
|
| 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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306246
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| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
+
"chunk_key_encoding": {
|
| 15 |
+
"name": "default",
|
| 16 |
+
"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": [
|
| 26 |
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102082
|
| 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 |
+
"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 |
+
"configuration": {
|
| 38 |
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"typesize": 8,
|
| 39 |
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"cname": "zstd",
|
| 40 |
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"clevel": 5,
|
| 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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"index_codecs": [
|
| 47 |
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{
|
| 48 |
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"name": "bytes",
|
| 49 |
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|
| 50 |
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"endian": "little"
|
| 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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|
fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/mo_f8/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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|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
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{
|
| 2 |
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|
| 3 |
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161,
|
| 4 |
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10
|
| 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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212,
|
| 12 |
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|
| 13 |
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|
| 14 |
+
}
|
| 15 |
+
},
|
| 16 |
+
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|
| 17 |
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"name": "default",
|
| 18 |
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"configuration": {
|
| 19 |
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"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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"chunk_shape": [
|
| 28 |
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53,
|
| 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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"name": "bytes",
|
| 34 |
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|
| 35 |
+
"endian": "little"
|
| 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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"typesize": 8,
|
| 42 |
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"cname": "zstd",
|
| 43 |
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|
| 44 |
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"shuffle": "shuffle",
|
| 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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"name": "crc32c"
|
| 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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|
fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/mo_flags/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": [
|
| 3 |
+
161,
|
| 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 |
+
212,
|
| 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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"configuration": {
|
| 19 |
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"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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"name": "sharding_indexed",
|
| 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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"name": "bytes"
|
| 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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|
| 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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|
fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/occ_a/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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|
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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": [
|
| 3 |
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| 4 |
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],
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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 |
+
302192
|
| 11 |
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]
|
| 12 |
+
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|
| 13 |
+
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|
| 14 |
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"chunk_key_encoding": {
|
| 15 |
+
"name": "default",
|
| 16 |
+
"configuration": {
|
| 17 |
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"separator": "/"
|
| 18 |
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}
|
| 19 |
+
},
|
| 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 |
+
"chunk_shape": [
|
| 26 |
+
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|
| 27 |
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],
|
| 28 |
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|
| 29 |
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{
|
| 30 |
+
"name": "bytes",
|
| 31 |
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"configuration": {
|
| 32 |
+
"endian": "little"
|
| 33 |
+
}
|
| 34 |
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},
|
| 35 |
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{
|
| 36 |
+
"name": "blosc",
|
| 37 |
+
"configuration": {
|
| 38 |
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"typesize": 8,
|
| 39 |
+
"cname": "zstd",
|
| 40 |
+
"clevel": 5,
|
| 41 |
+
"shuffle": "shuffle",
|
| 42 |
+
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|
| 43 |
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}
|
| 44 |
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}
|
| 45 |
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|
| 46 |
+
"index_codecs": [
|
| 47 |
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{
|
| 48 |
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"name": "bytes",
|
| 49 |
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"configuration": {
|
| 50 |
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"endian": "little"
|
| 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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"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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"node_type": "array",
|
| 64 |
+
"storage_transformers": []
|
| 65 |
+
}
|
fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/pair_loewdin_bo_index/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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|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"shape": [
|
| 3 |
+
40323,
|
| 4 |
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2
|
| 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 |
+
41415,
|
| 12 |
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2
|
| 13 |
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|
| 14 |
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}
|
| 15 |
+
},
|
| 16 |
+
"chunk_key_encoding": {
|
| 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 |
+
13805,
|
| 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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| 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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| 68 |
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fullC/p2/omol/redo_orca6/metal_organics/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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|
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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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|
| 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 |
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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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| 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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|
fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/pair_loewdin_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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|
|
|
| 1 |
+
{
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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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41415
|
| 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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|
| 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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| 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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| 50 |
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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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| 61 |
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| 63 |
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| 64 |
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| 65 |
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|
fullC/p2/omol/redo_orca6/metal_organics/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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|
|
|
|
|
| 1 |
+
{
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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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28878
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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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| 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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"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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|
fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/pair_mulliken_ovlp_index/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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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"shape": [
|
| 3 |
+
82347,
|
| 4 |
+
2
|
| 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 |
+
86922,
|
| 12 |
+
2
|
| 13 |
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]
|
| 14 |
+
}
|
| 15 |
+
},
|
| 16 |
+
"chunk_key_encoding": {
|
| 17 |
+
"name": "default",
|
| 18 |
+
"configuration": {
|
| 19 |
+
"separator": "/"
|
| 20 |
+
}
|
| 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 |
+
"configuration": {
|
| 27 |
+
"chunk_shape": [
|
| 28 |
+
28974,
|
| 29 |
+
2
|
| 30 |
+
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|
| 31 |
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|
| 32 |
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{
|
| 33 |
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"name": "bytes",
|
| 34 |
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"configuration": {
|
| 35 |
+
"endian": "little"
|
| 36 |
+
}
|
| 37 |
+
},
|
| 38 |
+
{
|
| 39 |
+
"name": "blosc",
|
| 40 |
+
"configuration": {
|
| 41 |
+
"typesize": 4,
|
| 42 |
+
"cname": "zstd",
|
| 43 |
+
"clevel": 5,
|
| 44 |
+
"shuffle": "shuffle",
|
| 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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"index_codecs": [
|
| 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 |
+
{
|
| 57 |
+
"name": "crc32c"
|
| 58 |
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}
|
| 59 |
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|
| 60 |
+
"index_location": "end"
|
| 61 |
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}
|
| 62 |
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}
|
| 63 |
+
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|
| 64 |
+
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|
| 65 |
+
"zarr_format": 3,
|
| 66 |
+
"node_type": "array",
|
| 67 |
+
"storage_transformers": []
|
| 68 |
+
}
|
fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/scalar_f8/zarr.json
ADDED
|
@@ -0,0 +1,68 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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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| 3 |
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| 4 |
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| 5 |
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| 12 |
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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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| 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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| 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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| 55 |
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| 56 |
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| 57 |
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| 59 |
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| 60 |
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| 64 |
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|
fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/scalar_i/zarr.json
ADDED
|
@@ -0,0 +1,68 @@
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|
|
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|
| 1 |
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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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| 11 |
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212,
|
| 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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|
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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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"endian": "little"
|
| 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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| 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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|
| 68 |
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|
fullC/p2/omol/redo_orca6/metal_organics/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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|
|
|
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|
| 1 |
+
{
|
| 2 |
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"shape": [
|
| 3 |
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161,
|
| 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 |
+
212,
|
| 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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| 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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"name": "bytes",
|
| 34 |
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|
| 35 |
+
"endian": "little"
|
| 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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|
| 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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|
| 66 |
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|
| 67 |
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|
| 68 |
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|
fullC/p2/omol/redo_orca6/metal_organics/group_000.zarr/zarr.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/atom_f8/zarr.json
ADDED
|
@@ -0,0 +1,68 @@
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|
|
|
|
|
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|
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|
|
|
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|
|
|
|
|
| 1 |
+
{
|
| 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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"name": "default",
|
| 18 |
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"configuration": {
|
| 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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| 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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|
| 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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|
| 66 |
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| 67 |
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| 68 |
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|
fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/atom_offsets/c/0
ADDED
|
Binary file (12.6 kB). View file
|
|
|
fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/atom_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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|
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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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8374
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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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fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/atom_z/c/0
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fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/cmo_a_offsets/c/0
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fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/cmo_b_offsets/c/0
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fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/cmo_b_offsets/zarr.json
ADDED
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fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/eps_a/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
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| 12 |
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| 13 |
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| 16 |
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| 29 |
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| 30 |
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| 31 |
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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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| 47 |
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|
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|
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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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|
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|
| 60 |
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| 61 |
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|
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fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/eps_a_offsets/c/0
ADDED
|
Binary file (14.6 kB). View file
|
|
|
fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/eps_b_offsets/c/0
ADDED
|
Binary file (5.77 kB). View file
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|
|
fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/flags/c/0/0
ADDED
|
Binary file (4.07 kB). View file
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|
|
fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/flags/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
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fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/fock_a/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
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| 33 |
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fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/fock_a_offsets/c/0
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fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/fock_b/zarr.json
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fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/fock_b_offsets/c/0
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fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/fock_b_offsets/zarr.json
ADDED
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@@ -0,0 +1,65 @@
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| 1 |
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| 16 |
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fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/gbw_eps_a_offsets/c/0
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Binary file (14.6 kB). View file
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|
|
fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/gbw_eps_a_offsets/zarr.json
ADDED
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@@ -0,0 +1,65 @@
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|
| 1 |
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fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/gbw_eps_b_offsets/c/0
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fullC/p2/omol/solvated_protein/outputs_240923/group_000.zarr/gbw_occ_a/c/0
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