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- .gitattributes +4 -0
- fullC/p2/pdb_pockets_300K/group_001.zarr/cmo_a/c/3 +3 -0
- fullC/p2/spice/group_000.zarr/cmo_a/c/1 +3 -0
- fullC/p2/spice/group_000.zarr/cmo_a/c/3 +3 -0
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- occC/p2/droplet/group_000.zarr/cmo_a_offsets/c/0 +0 -0
- occC/p2/droplet/group_000.zarr/cmo_b_offsets/c/0 +0 -0
- occC/p2/droplet/group_000.zarr/cmo_b_offsets/zarr.json +65 -0
- occC/p2/droplet/group_000.zarr/eps_a/zarr.json +65 -0
- occC/p2/droplet/group_000.zarr/eps_a_offsets/c/0 +0 -0
- occC/p2/droplet/group_000.zarr/eps_b_offsets/c/0 +0 -0
- occC/p2/droplet/group_000.zarr/flags/c/0/0 +0 -0
- occC/p2/droplet/group_000.zarr/flags/zarr.json +65 -0
- occC/p2/droplet/group_000.zarr/fock_a/zarr.json +65 -0
- occC/p2/droplet/group_000.zarr/fock_a_offsets/c/0 +0 -0
- occC/p2/droplet/group_000.zarr/fock_b/zarr.json +65 -0
- occC/p2/droplet/group_000.zarr/fock_b_offsets/c/0 +0 -0
- occC/p2/droplet/group_000.zarr/fock_b_offsets/zarr.json +65 -0
- occC/p2/droplet/group_000.zarr/gbw_eps_a_offsets/c/0 +0 -0
- occC/p2/droplet/group_000.zarr/gbw_eps_a_offsets/zarr.json +65 -0
- occC/p2/droplet/group_000.zarr/gbw_eps_b_offsets/c/0 +0 -0
- occC/p2/droplet/group_000.zarr/gbw_eps_b_offsets/zarr.json +65 -0
- occC/p2/droplet/group_000.zarr/gbw_occ_a/c/0 +0 -0
- occC/p2/droplet/group_000.zarr/gbw_occ_a_offsets/c/0 +0 -0
- occC/p2/droplet/group_000.zarr/gbw_occ_a_offsets/zarr.json +65 -0
- occC/p2/droplet/group_000.zarr/gbw_occ_b/c/0 +0 -0
- occC/p2/droplet/group_000.zarr/gbw_occ_b_offsets/c/0 +0 -0
- occC/p2/droplet/group_000.zarr/gbw_occ_b_offsets/zarr.json +65 -0
- occC/p2/droplet/group_000.zarr/mo_f8/c/0/0 +0 -0
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- occC/p2/droplet/group_000.zarr/mo_i/zarr.json +68 -0
- occC/p2/droplet/group_000.zarr/occ_a/c/0 +0 -0
- occC/p2/droplet/group_000.zarr/occ_a/zarr.json +65 -0
- occC/p2/droplet/group_000.zarr/occ_b/c/0 +0 -0
- occC/p2/droplet/group_000.zarr/occ_b/zarr.json +65 -0
- occC/p2/droplet/group_000.zarr/pair_loewdin_bo_index/c/0/0 +0 -0
- occC/p2/droplet/group_000.zarr/pair_loewdin_bo_offsets/c/0 +0 -0
- occC/p2/droplet/group_000.zarr/pair_loewdin_bo_offsets/zarr.json +65 -0
- occC/p2/droplet/group_000.zarr/pair_mayer_bo_index/c/0/0 +0 -0
- occC/p2/droplet/group_000.zarr/pair_mayer_bo_index/zarr.json +68 -0
- occC/p2/droplet/group_000.zarr/pair_mayer_bo_offsets/c/0 +0 -0
- occC/p2/droplet/group_000.zarr/pair_mayer_bo_offsets/zarr.json +65 -0
- occC/p2/droplet/group_000.zarr/pair_mulliken_ovlp_offsets/c/0 +0 -0
- occC/p2/droplet/group_000.zarr/pair_mulliken_ovlp_offsets/zarr.json +65 -0
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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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|
| 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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| 65 |
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|
occC/p2/droplet/group_000.zarr/eps_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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|
| 1 |
+
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| 2 |
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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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| 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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|
| 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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occC/p2/droplet/group_000.zarr/eps_a_offsets/c/0
ADDED
|
Binary file (959 Bytes). View file
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occC/p2/droplet/group_000.zarr/eps_b_offsets/c/0
ADDED
|
Binary file (190 Bytes). View file
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occC/p2/droplet/group_000.zarr/flags/c/0/0
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|
Binary file (543 Bytes). View file
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occC/p2/droplet/group_000.zarr/flags/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
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|
| 1 |
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{
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| 2 |
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| 4 |
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| 7 |
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| 12 |
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| 16 |
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| 31 |
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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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| 42 |
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| 55 |
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| 57 |
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| 64 |
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| 65 |
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|
occC/p2/droplet/group_000.zarr/fock_a/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
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|
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| 1 |
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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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| 26 |
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| 27 |
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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| 39 |
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| 40 |
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| 41 |
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| 42 |
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| 43 |
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| 55 |
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| 57 |
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| 58 |
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| 61 |
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| 62 |
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occC/p2/droplet/group_000.zarr/fock_a_offsets/c/0
ADDED
|
Binary file (1.42 kB). View file
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|
|
occC/p2/droplet/group_000.zarr/fock_b/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
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{
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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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| 30 |
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| 32 |
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|
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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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|
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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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|
| 59 |
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|
| 60 |
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|
| 61 |
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|
| 62 |
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| 63 |
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| 64 |
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| 65 |
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|
occC/p2/droplet/group_000.zarr/fock_b_offsets/c/0
ADDED
|
Binary file (254 Bytes). View file
|
|
|
occC/p2/droplet/group_000.zarr/fock_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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occC/p2/droplet/group_000.zarr/gbw_eps_b_offsets/zarr.json
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occC/p2/droplet/group_000.zarr/gbw_occ_a_offsets/c/0
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occC/p2/droplet/group_000.zarr/gbw_occ_a_offsets/zarr.json
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occC/p2/droplet/group_000.zarr/gbw_occ_b_offsets/c/0
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Binary file (190 Bytes). View file
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occC/p2/droplet/group_000.zarr/gbw_occ_b_offsets/zarr.json
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occC/p2/droplet/group_000.zarr/mo_flags/zarr.json
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occC/p2/droplet/group_000.zarr/mo_i/zarr.json
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occC/p2/droplet/group_000.zarr/occ_a/zarr.json
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occC/p2/droplet/group_000.zarr/occ_b/c/0
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Binary file (621 Bytes). View file
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occC/p2/droplet/group_000.zarr/occ_b/zarr.json
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|
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occC/p2/droplet/group_000.zarr/pair_loewdin_bo_index/c/0/0
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|
Binary file (56.2 kB). View file
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|
occC/p2/droplet/group_000.zarr/pair_loewdin_bo_offsets/c/0
ADDED
|
Binary file (937 Bytes). View file
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|
|
occC/p2/droplet/group_000.zarr/pair_loewdin_bo_offsets/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
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occC/p2/droplet/group_000.zarr/pair_mulliken_ovlp_offsets/c/0
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occC/p2/droplet/group_000.zarr/pair_mulliken_ovlp_offsets/zarr.json
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