Add files using upload-large-folder tool
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- .gitattributes +20 -0
- fullC/p2/omol/electrolytes/md_based/group_001.zarr/cmo_a/c/0 +3 -0
- fullC/p2/omol/electrolytes/md_based/group_001.zarr/cmo_a/c/13 +3 -0
- fullC/p2/omol/electrolytes/md_based/group_001.zarr/cmo_a/c/14 +3 -0
- fullC/p2/omol/electrolytes/md_based/group_001.zarr/cmo_a/c/19 +3 -0
- fullC/p2/omol/electrolytes/md_based/group_001.zarr/cmo_a/c/2 +3 -0
- fullC/p2/omol/electrolytes/md_based/group_001.zarr/cmo_a/c/9 +3 -0
- fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/0 +3 -0
- fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/13 +3 -0
- fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/15 +3 -0
- fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/19 +3 -0
- fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/21 +3 -0
- fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/25 +3 -0
- fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/29 +3 -0
- fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/31 +3 -0
- fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/38 +3 -0
- fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/39 +3 -0
- fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/40 +3 -0
- fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/44 +3 -0
- fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/45 +3 -0
- fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/9 +3 -0
- occC/p1/5A_elytes/group_000.zarr/atom_f8/zarr.json +68 -0
- occC/p1/5A_elytes/group_000.zarr/atom_offsets/c/0 +0 -0
- occC/p1/5A_elytes/group_000.zarr/atom_offsets/zarr.json +65 -0
- occC/p1/5A_elytes/group_000.zarr/atom_shell/zarr.json +68 -0
- occC/p1/5A_elytes/group_000.zarr/atom_z/c/0 +0 -0
- occC/p1/5A_elytes/group_000.zarr/atom_z/zarr.json +65 -0
- occC/p1/5A_elytes/group_000.zarr/flags/c/0/0 +0 -0
- occC/p1/5A_elytes/group_000.zarr/flags/zarr.json +65 -0
- occC/p1/5A_elytes/group_000.zarr/pair_loewdin_bo_index/zarr.json +68 -0
- occC/p1/5A_elytes/group_000.zarr/pair_loewdin_bo_offsets/c/0 +0 -0
- occC/p1/5A_elytes/group_000.zarr/pair_loewdin_bo_offsets/zarr.json +65 -0
- occC/p1/5A_elytes/group_000.zarr/pair_loewdin_bo_value/zarr.json +65 -0
- occC/p1/5A_elytes/group_000.zarr/pair_mayer_bo_index/zarr.json +68 -0
- occC/p1/5A_elytes/group_000.zarr/pair_mayer_bo_offsets/c/0 +0 -0
- occC/p1/5A_elytes/group_000.zarr/pair_mayer_bo_offsets/zarr.json +65 -0
- occC/p1/5A_elytes/group_000.zarr/pair_mayer_bo_value/zarr.json +65 -0
- occC/p1/5A_elytes/group_000.zarr/pair_mulliken_ovlp_index/zarr.json +68 -0
- occC/p1/5A_elytes/group_000.zarr/pair_mulliken_ovlp_offsets/c/0 +0 -0
- occC/p1/5A_elytes/group_000.zarr/pair_mulliken_ovlp_offsets/zarr.json +65 -0
- occC/p1/5A_elytes/group_000.zarr/pair_mulliken_ovlp_value/zarr.json +65 -0
- occC/p1/5A_elytes/group_000.zarr/scalar_f8/c/0/0 +0 -0
- occC/p1/5A_elytes/group_000.zarr/scalar_f8/zarr.json +68 -0
- occC/p1/5A_elytes/group_000.zarr/scalar_i/c/0/0 +0 -0
- occC/p1/5A_elytes/group_000.zarr/scalar_i/zarr.json +68 -0
- occC/p1/5A_elytes/group_000.zarr/vec/c/0/0 +0 -0
- occC/p1/5A_elytes/group_000.zarr/vec/zarr.json +68 -0
- occC/p1/5A_elytes/group_000.zarr/zarr.json +2380 -0
- occC/p1/ani1xbb/group_000.zarr/atom_f8/zarr.json +68 -0
- occC/p1/ani1xbb/group_000.zarr/atom_offsets/c/0 +0 -0
.gitattributes
CHANGED
|
@@ -3884,3 +3884,23 @@ fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/42 filter=lfs diff=l
|
|
| 3884 |
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/8 filter=lfs diff=lfs merge=lfs -text
|
| 3885 |
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/7 filter=lfs diff=lfs merge=lfs -text
|
| 3886 |
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/16 filter=lfs diff=lfs merge=lfs -text
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 3884 |
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/8 filter=lfs diff=lfs merge=lfs -text
|
| 3885 |
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/7 filter=lfs diff=lfs merge=lfs -text
|
| 3886 |
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/16 filter=lfs diff=lfs merge=lfs -text
|
| 3887 |
+
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/15 filter=lfs diff=lfs merge=lfs -text
|
| 3888 |
+
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/31 filter=lfs diff=lfs merge=lfs -text
|
| 3889 |
+
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/21 filter=lfs diff=lfs merge=lfs -text
|
| 3890 |
+
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/45 filter=lfs diff=lfs merge=lfs -text
|
| 3891 |
+
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/39 filter=lfs diff=lfs merge=lfs -text
|
| 3892 |
+
fullC/p2/omol/electrolytes/md_based/group_001.zarr/cmo_a/c/0 filter=lfs diff=lfs merge=lfs -text
|
| 3893 |
+
fullC/p2/omol/electrolytes/md_based/group_001.zarr/cmo_a/c/9 filter=lfs diff=lfs merge=lfs -text
|
| 3894 |
+
fullC/p2/omol/electrolytes/md_based/group_001.zarr/cmo_a/c/13 filter=lfs diff=lfs merge=lfs -text
|
| 3895 |
+
fullC/p2/omol/electrolytes/md_based/group_001.zarr/cmo_a/c/19 filter=lfs diff=lfs merge=lfs -text
|
| 3896 |
+
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/9 filter=lfs diff=lfs merge=lfs -text
|
| 3897 |
+
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/29 filter=lfs diff=lfs merge=lfs -text
|
| 3898 |
+
fullC/p2/omol/electrolytes/md_based/group_001.zarr/cmo_a/c/14 filter=lfs diff=lfs merge=lfs -text
|
| 3899 |
+
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/44 filter=lfs diff=lfs merge=lfs -text
|
| 3900 |
+
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/0 filter=lfs diff=lfs merge=lfs -text
|
| 3901 |
+
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/25 filter=lfs diff=lfs merge=lfs -text
|
| 3902 |
+
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/38 filter=lfs diff=lfs merge=lfs -text
|
| 3903 |
+
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/40 filter=lfs diff=lfs merge=lfs -text
|
| 3904 |
+
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/13 filter=lfs diff=lfs merge=lfs -text
|
| 3905 |
+
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/19 filter=lfs diff=lfs merge=lfs -text
|
| 3906 |
+
fullC/p2/omol/electrolytes/md_based/group_001.zarr/cmo_a/c/2 filter=lfs diff=lfs merge=lfs -text
|
fullC/p2/omol/electrolytes/md_based/group_001.zarr/cmo_a/c/0
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:ac492bbe5b484a5aa1bb4ad31f3938b2affd80067340942f0c5d974b425bedb4
|
| 3 |
+
size 1073742852
|
fullC/p2/omol/electrolytes/md_based/group_001.zarr/cmo_a/c/13
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:bb4a44e9ee0362625f6044a93f17feb7dcb6c0c404d4e90f1b9e7a1695895017
|
| 3 |
+
size 1073742852
|
fullC/p2/omol/electrolytes/md_based/group_001.zarr/cmo_a/c/14
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:d84916a3a9f2f9d02acede5ddf685cc7b02dc397393780428703dac0a7138e8c
|
| 3 |
+
size 1073742852
|
fullC/p2/omol/electrolytes/md_based/group_001.zarr/cmo_a/c/19
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:6261f080a98d476bfbaacd0542d18e88a92b805489af60febf1c37e6989651a8
|
| 3 |
+
size 1073742852
|
fullC/p2/omol/electrolytes/md_based/group_001.zarr/cmo_a/c/2
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:7e696d2000acfa93a7a61ffb974b9a017e43db0a0c355b46cc6f8924867e08ba
|
| 3 |
+
size 1073742852
|
fullC/p2/omol/electrolytes/md_based/group_001.zarr/cmo_a/c/9
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:b80217db52b38f987de3ea9312202f091f58f22bbc2d88f18f782a618b58690c
|
| 3 |
+
size 1073742852
|
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/0
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:adf9ad004ee86c13b2e474bfdcb4d5f6fbab4abef6706b8b4bfad31621369297
|
| 3 |
+
size 72051568
|
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/13
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:e1b70a6528d817586ead0ac553a438accb84e0604d279f6493902cc45e460547
|
| 3 |
+
size 65261592
|
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/15
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:448572cb62297c98a66e99e34938787931f9847c2f9cd27c94a7e92093ba9e17
|
| 3 |
+
size 66498155
|
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/19
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:0d8b61ef15a982009ad640153fc2c4c12bf0ed89028ff8d89f8be08b55a38a2a
|
| 3 |
+
size 69474689
|
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/21
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:c98dde3ed7c65ea995634ead5dc9cdae4dd630fbc932612aec74f5320ced8618
|
| 3 |
+
size 65574724
|
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/25
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:79be80e86e8dca567be98c2ab3fd062612f11ed622bea3545ee068ccd7155479
|
| 3 |
+
size 69774277
|
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/29
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:4ecfe32ef116e1737e990736ea4bea018dbfbf52649cbae88909ea1b380d35a6
|
| 3 |
+
size 63083866
|
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/31
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:b9da6d062ebee89bfc53ced29ac264d15274fd22fa019f6b394e405660132cdc
|
| 3 |
+
size 67586540
|
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/38
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:cabcbaaa4379e8f27846884d5acaf43f30c2fadd0325753d96744de9ced2c45e
|
| 3 |
+
size 61160633
|
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/39
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:6877f09384d4163dc452de5907e05731dd118a7385e1a166cc6e6f88b6ef6321
|
| 3 |
+
size 64111584
|
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/40
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:77112baa75cfe02ad02a70f1e4b5909ca7bb5feb996aceeb361d371128ad6c8a
|
| 3 |
+
size 64284106
|
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/44
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:8c63ce9b90c56ed2945ea89549d090d12555c60f9daca98c3af71aef91fe366c
|
| 3 |
+
size 68811224
|
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/45
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:2e1a1f7be6100ab0801dcfb99131591667db4bbc01b9eec50a090e71c1632f8a
|
| 3 |
+
size 73286923
|
fullC/p2/omol/electrolytes/md_based/group_001.zarr/fock_a/c/9
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:a22983da1983798b3c8d11de90dab6476462f78a409a868fae46e5a3701f2d17
|
| 3 |
+
size 66065253
|
occC/p1/5A_elytes/group_000.zarr/atom_f8/zarr.json
ADDED
|
@@ -0,0 +1,68 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"shape": [
|
| 3 |
+
54478,
|
| 4 |
+
21
|
| 5 |
+
],
|
| 6 |
+
"data_type": "float64",
|
| 7 |
+
"chunk_grid": {
|
| 8 |
+
"name": "regular",
|
| 9 |
+
"configuration": {
|
| 10 |
+
"chunk_shape": [
|
| 11 |
+
54523,
|
| 12 |
+
21
|
| 13 |
+
]
|
| 14 |
+
}
|
| 15 |
+
},
|
| 16 |
+
"chunk_key_encoding": {
|
| 17 |
+
"name": "default",
|
| 18 |
+
"configuration": {
|
| 19 |
+
"separator": "/"
|
| 20 |
+
}
|
| 21 |
+
},
|
| 22 |
+
"fill_value": 0.0,
|
| 23 |
+
"codecs": [
|
| 24 |
+
{
|
| 25 |
+
"name": "sharding_indexed",
|
| 26 |
+
"configuration": {
|
| 27 |
+
"chunk_shape": [
|
| 28 |
+
7789,
|
| 29 |
+
21
|
| 30 |
+
],
|
| 31 |
+
"codecs": [
|
| 32 |
+
{
|
| 33 |
+
"name": "bytes",
|
| 34 |
+
"configuration": {
|
| 35 |
+
"endian": "little"
|
| 36 |
+
}
|
| 37 |
+
},
|
| 38 |
+
{
|
| 39 |
+
"name": "blosc",
|
| 40 |
+
"configuration": {
|
| 41 |
+
"typesize": 8,
|
| 42 |
+
"cname": "zstd",
|
| 43 |
+
"clevel": 5,
|
| 44 |
+
"shuffle": "shuffle",
|
| 45 |
+
"blocksize": 0
|
| 46 |
+
}
|
| 47 |
+
}
|
| 48 |
+
],
|
| 49 |
+
"index_codecs": [
|
| 50 |
+
{
|
| 51 |
+
"name": "bytes",
|
| 52 |
+
"configuration": {
|
| 53 |
+
"endian": "little"
|
| 54 |
+
}
|
| 55 |
+
},
|
| 56 |
+
{
|
| 57 |
+
"name": "crc32c"
|
| 58 |
+
}
|
| 59 |
+
],
|
| 60 |
+
"index_location": "end"
|
| 61 |
+
}
|
| 62 |
+
}
|
| 63 |
+
],
|
| 64 |
+
"attributes": {},
|
| 65 |
+
"zarr_format": 3,
|
| 66 |
+
"node_type": "array",
|
| 67 |
+
"storage_transformers": []
|
| 68 |
+
}
|
occC/p1/5A_elytes/group_000.zarr/atom_offsets/c/0
ADDED
|
Binary file (772 Bytes). View file
|
|
|
occC/p1/5A_elytes/group_000.zarr/atom_offsets/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"shape": [
|
| 3 |
+
354
|
| 4 |
+
],
|
| 5 |
+
"data_type": "int64",
|
| 6 |
+
"chunk_grid": {
|
| 7 |
+
"name": "regular",
|
| 8 |
+
"configuration": {
|
| 9 |
+
"chunk_shape": [
|
| 10 |
+
354
|
| 11 |
+
]
|
| 12 |
+
}
|
| 13 |
+
},
|
| 14 |
+
"chunk_key_encoding": {
|
| 15 |
+
"name": "default",
|
| 16 |
+
"configuration": {
|
| 17 |
+
"separator": "/"
|
| 18 |
+
}
|
| 19 |
+
},
|
| 20 |
+
"fill_value": 0,
|
| 21 |
+
"codecs": [
|
| 22 |
+
{
|
| 23 |
+
"name": "sharding_indexed",
|
| 24 |
+
"configuration": {
|
| 25 |
+
"chunk_shape": [
|
| 26 |
+
354
|
| 27 |
+
],
|
| 28 |
+
"codecs": [
|
| 29 |
+
{
|
| 30 |
+
"name": "bytes",
|
| 31 |
+
"configuration": {
|
| 32 |
+
"endian": "little"
|
| 33 |
+
}
|
| 34 |
+
},
|
| 35 |
+
{
|
| 36 |
+
"name": "blosc",
|
| 37 |
+
"configuration": {
|
| 38 |
+
"typesize": 8,
|
| 39 |
+
"cname": "zstd",
|
| 40 |
+
"clevel": 5,
|
| 41 |
+
"shuffle": "shuffle",
|
| 42 |
+
"blocksize": 0
|
| 43 |
+
}
|
| 44 |
+
}
|
| 45 |
+
],
|
| 46 |
+
"index_codecs": [
|
| 47 |
+
{
|
| 48 |
+
"name": "bytes",
|
| 49 |
+
"configuration": {
|
| 50 |
+
"endian": "little"
|
| 51 |
+
}
|
| 52 |
+
},
|
| 53 |
+
{
|
| 54 |
+
"name": "crc32c"
|
| 55 |
+
}
|
| 56 |
+
],
|
| 57 |
+
"index_location": "end"
|
| 58 |
+
}
|
| 59 |
+
}
|
| 60 |
+
],
|
| 61 |
+
"attributes": {},
|
| 62 |
+
"zarr_format": 3,
|
| 63 |
+
"node_type": "array",
|
| 64 |
+
"storage_transformers": []
|
| 65 |
+
}
|
occC/p1/5A_elytes/group_000.zarr/atom_shell/zarr.json
ADDED
|
@@ -0,0 +1,68 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"shape": [
|
| 3 |
+
54478,
|
| 4 |
+
25
|
| 5 |
+
],
|
| 6 |
+
"data_type": "float32",
|
| 7 |
+
"chunk_grid": {
|
| 8 |
+
"name": "regular",
|
| 9 |
+
"configuration": {
|
| 10 |
+
"chunk_shape": [
|
| 11 |
+
54523,
|
| 12 |
+
25
|
| 13 |
+
]
|
| 14 |
+
}
|
| 15 |
+
},
|
| 16 |
+
"chunk_key_encoding": {
|
| 17 |
+
"name": "default",
|
| 18 |
+
"configuration": {
|
| 19 |
+
"separator": "/"
|
| 20 |
+
}
|
| 21 |
+
},
|
| 22 |
+
"fill_value": 0.0,
|
| 23 |
+
"codecs": [
|
| 24 |
+
{
|
| 25 |
+
"name": "sharding_indexed",
|
| 26 |
+
"configuration": {
|
| 27 |
+
"chunk_shape": [
|
| 28 |
+
7789,
|
| 29 |
+
25
|
| 30 |
+
],
|
| 31 |
+
"codecs": [
|
| 32 |
+
{
|
| 33 |
+
"name": "bytes",
|
| 34 |
+
"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 |
+
"blocksize": 0
|
| 46 |
+
}
|
| 47 |
+
}
|
| 48 |
+
],
|
| 49 |
+
"index_codecs": [
|
| 50 |
+
{
|
| 51 |
+
"name": "bytes",
|
| 52 |
+
"configuration": {
|
| 53 |
+
"endian": "little"
|
| 54 |
+
}
|
| 55 |
+
},
|
| 56 |
+
{
|
| 57 |
+
"name": "crc32c"
|
| 58 |
+
}
|
| 59 |
+
],
|
| 60 |
+
"index_location": "end"
|
| 61 |
+
}
|
| 62 |
+
}
|
| 63 |
+
],
|
| 64 |
+
"attributes": {},
|
| 65 |
+
"zarr_format": 3,
|
| 66 |
+
"node_type": "array",
|
| 67 |
+
"storage_transformers": []
|
| 68 |
+
}
|
occC/p1/5A_elytes/group_000.zarr/atom_z/c/0
ADDED
|
Binary file (4.05 kB). View file
|
|
|
occC/p1/5A_elytes/group_000.zarr/atom_z/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"shape": [
|
| 3 |
+
54478
|
| 4 |
+
],
|
| 5 |
+
"data_type": "int16",
|
| 6 |
+
"chunk_grid": {
|
| 7 |
+
"name": "regular",
|
| 8 |
+
"configuration": {
|
| 9 |
+
"chunk_shape": [
|
| 10 |
+
54523
|
| 11 |
+
]
|
| 12 |
+
}
|
| 13 |
+
},
|
| 14 |
+
"chunk_key_encoding": {
|
| 15 |
+
"name": "default",
|
| 16 |
+
"configuration": {
|
| 17 |
+
"separator": "/"
|
| 18 |
+
}
|
| 19 |
+
},
|
| 20 |
+
"fill_value": 0,
|
| 21 |
+
"codecs": [
|
| 22 |
+
{
|
| 23 |
+
"name": "sharding_indexed",
|
| 24 |
+
"configuration": {
|
| 25 |
+
"chunk_shape": [
|
| 26 |
+
7789
|
| 27 |
+
],
|
| 28 |
+
"codecs": [
|
| 29 |
+
{
|
| 30 |
+
"name": "bytes",
|
| 31 |
+
"configuration": {
|
| 32 |
+
"endian": "little"
|
| 33 |
+
}
|
| 34 |
+
},
|
| 35 |
+
{
|
| 36 |
+
"name": "blosc",
|
| 37 |
+
"configuration": {
|
| 38 |
+
"typesize": 2,
|
| 39 |
+
"cname": "zstd",
|
| 40 |
+
"clevel": 5,
|
| 41 |
+
"shuffle": "shuffle",
|
| 42 |
+
"blocksize": 0
|
| 43 |
+
}
|
| 44 |
+
}
|
| 45 |
+
],
|
| 46 |
+
"index_codecs": [
|
| 47 |
+
{
|
| 48 |
+
"name": "bytes",
|
| 49 |
+
"configuration": {
|
| 50 |
+
"endian": "little"
|
| 51 |
+
}
|
| 52 |
+
},
|
| 53 |
+
{
|
| 54 |
+
"name": "crc32c"
|
| 55 |
+
}
|
| 56 |
+
],
|
| 57 |
+
"index_location": "end"
|
| 58 |
+
}
|
| 59 |
+
}
|
| 60 |
+
],
|
| 61 |
+
"attributes": {},
|
| 62 |
+
"zarr_format": 3,
|
| 63 |
+
"node_type": "array",
|
| 64 |
+
"storage_transformers": []
|
| 65 |
+
}
|
occC/p1/5A_elytes/group_000.zarr/flags/c/0/0
ADDED
|
Binary file (675 Bytes). View file
|
|
|
occC/p1/5A_elytes/group_000.zarr/flags/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"shape": [
|
| 3 |
+
353,
|
| 4 |
+
6
|
| 5 |
+
],
|
| 6 |
+
"data_type": "int8",
|
| 7 |
+
"chunk_grid": {
|
| 8 |
+
"name": "regular",
|
| 9 |
+
"configuration": {
|
| 10 |
+
"chunk_shape": [
|
| 11 |
+
357,
|
| 12 |
+
6
|
| 13 |
+
]
|
| 14 |
+
}
|
| 15 |
+
},
|
| 16 |
+
"chunk_key_encoding": {
|
| 17 |
+
"name": "default",
|
| 18 |
+
"configuration": {
|
| 19 |
+
"separator": "/"
|
| 20 |
+
}
|
| 21 |
+
},
|
| 22 |
+
"fill_value": 0,
|
| 23 |
+
"codecs": [
|
| 24 |
+
{
|
| 25 |
+
"name": "sharding_indexed",
|
| 26 |
+
"configuration": {
|
| 27 |
+
"chunk_shape": [
|
| 28 |
+
51,
|
| 29 |
+
6
|
| 30 |
+
],
|
| 31 |
+
"codecs": [
|
| 32 |
+
{
|
| 33 |
+
"name": "bytes"
|
| 34 |
+
},
|
| 35 |
+
{
|
| 36 |
+
"name": "blosc",
|
| 37 |
+
"configuration": {
|
| 38 |
+
"typesize": 1,
|
| 39 |
+
"cname": "zstd",
|
| 40 |
+
"clevel": 5,
|
| 41 |
+
"shuffle": "shuffle",
|
| 42 |
+
"blocksize": 0
|
| 43 |
+
}
|
| 44 |
+
}
|
| 45 |
+
],
|
| 46 |
+
"index_codecs": [
|
| 47 |
+
{
|
| 48 |
+
"name": "bytes",
|
| 49 |
+
"configuration": {
|
| 50 |
+
"endian": "little"
|
| 51 |
+
}
|
| 52 |
+
},
|
| 53 |
+
{
|
| 54 |
+
"name": "crc32c"
|
| 55 |
+
}
|
| 56 |
+
],
|
| 57 |
+
"index_location": "end"
|
| 58 |
+
}
|
| 59 |
+
}
|
| 60 |
+
],
|
| 61 |
+
"attributes": {},
|
| 62 |
+
"zarr_format": 3,
|
| 63 |
+
"node_type": "array",
|
| 64 |
+
"storage_transformers": []
|
| 65 |
+
}
|
occC/p1/5A_elytes/group_000.zarr/pair_loewdin_bo_index/zarr.json
ADDED
|
@@ -0,0 +1,68 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"shape": [
|
| 3 |
+
154804,
|
| 4 |
+
2
|
| 5 |
+
],
|
| 6 |
+
"data_type": "int32",
|
| 7 |
+
"chunk_grid": {
|
| 8 |
+
"name": "regular",
|
| 9 |
+
"configuration": {
|
| 10 |
+
"chunk_shape": [
|
| 11 |
+
157794,
|
| 12 |
+
2
|
| 13 |
+
]
|
| 14 |
+
}
|
| 15 |
+
},
|
| 16 |
+
"chunk_key_encoding": {
|
| 17 |
+
"name": "default",
|
| 18 |
+
"configuration": {
|
| 19 |
+
"separator": "/"
|
| 20 |
+
}
|
| 21 |
+
},
|
| 22 |
+
"fill_value": 0,
|
| 23 |
+
"codecs": [
|
| 24 |
+
{
|
| 25 |
+
"name": "sharding_indexed",
|
| 26 |
+
"configuration": {
|
| 27 |
+
"chunk_shape": [
|
| 28 |
+
22542,
|
| 29 |
+
2
|
| 30 |
+
],
|
| 31 |
+
"codecs": [
|
| 32 |
+
{
|
| 33 |
+
"name": "bytes",
|
| 34 |
+
"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 |
+
"blocksize": 0
|
| 46 |
+
}
|
| 47 |
+
}
|
| 48 |
+
],
|
| 49 |
+
"index_codecs": [
|
| 50 |
+
{
|
| 51 |
+
"name": "bytes",
|
| 52 |
+
"configuration": {
|
| 53 |
+
"endian": "little"
|
| 54 |
+
}
|
| 55 |
+
},
|
| 56 |
+
{
|
| 57 |
+
"name": "crc32c"
|
| 58 |
+
}
|
| 59 |
+
],
|
| 60 |
+
"index_location": "end"
|
| 61 |
+
}
|
| 62 |
+
}
|
| 63 |
+
],
|
| 64 |
+
"attributes": {},
|
| 65 |
+
"zarr_format": 3,
|
| 66 |
+
"node_type": "array",
|
| 67 |
+
"storage_transformers": []
|
| 68 |
+
}
|
occC/p1/5A_elytes/group_000.zarr/pair_loewdin_bo_offsets/c/0
ADDED
|
Binary file (782 Bytes). View file
|
|
|
occC/p1/5A_elytes/group_000.zarr/pair_loewdin_bo_offsets/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"shape": [
|
| 3 |
+
354
|
| 4 |
+
],
|
| 5 |
+
"data_type": "int64",
|
| 6 |
+
"chunk_grid": {
|
| 7 |
+
"name": "regular",
|
| 8 |
+
"configuration": {
|
| 9 |
+
"chunk_shape": [
|
| 10 |
+
354
|
| 11 |
+
]
|
| 12 |
+
}
|
| 13 |
+
},
|
| 14 |
+
"chunk_key_encoding": {
|
| 15 |
+
"name": "default",
|
| 16 |
+
"configuration": {
|
| 17 |
+
"separator": "/"
|
| 18 |
+
}
|
| 19 |
+
},
|
| 20 |
+
"fill_value": 0,
|
| 21 |
+
"codecs": [
|
| 22 |
+
{
|
| 23 |
+
"name": "sharding_indexed",
|
| 24 |
+
"configuration": {
|
| 25 |
+
"chunk_shape": [
|
| 26 |
+
354
|
| 27 |
+
],
|
| 28 |
+
"codecs": [
|
| 29 |
+
{
|
| 30 |
+
"name": "bytes",
|
| 31 |
+
"configuration": {
|
| 32 |
+
"endian": "little"
|
| 33 |
+
}
|
| 34 |
+
},
|
| 35 |
+
{
|
| 36 |
+
"name": "blosc",
|
| 37 |
+
"configuration": {
|
| 38 |
+
"typesize": 8,
|
| 39 |
+
"cname": "zstd",
|
| 40 |
+
"clevel": 5,
|
| 41 |
+
"shuffle": "shuffle",
|
| 42 |
+
"blocksize": 0
|
| 43 |
+
}
|
| 44 |
+
}
|
| 45 |
+
],
|
| 46 |
+
"index_codecs": [
|
| 47 |
+
{
|
| 48 |
+
"name": "bytes",
|
| 49 |
+
"configuration": {
|
| 50 |
+
"endian": "little"
|
| 51 |
+
}
|
| 52 |
+
},
|
| 53 |
+
{
|
| 54 |
+
"name": "crc32c"
|
| 55 |
+
}
|
| 56 |
+
],
|
| 57 |
+
"index_location": "end"
|
| 58 |
+
}
|
| 59 |
+
}
|
| 60 |
+
],
|
| 61 |
+
"attributes": {},
|
| 62 |
+
"zarr_format": 3,
|
| 63 |
+
"node_type": "array",
|
| 64 |
+
"storage_transformers": []
|
| 65 |
+
}
|
occC/p1/5A_elytes/group_000.zarr/pair_loewdin_bo_value/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"shape": [
|
| 3 |
+
154804
|
| 4 |
+
],
|
| 5 |
+
"data_type": "float32",
|
| 6 |
+
"chunk_grid": {
|
| 7 |
+
"name": "regular",
|
| 8 |
+
"configuration": {
|
| 9 |
+
"chunk_shape": [
|
| 10 |
+
157794
|
| 11 |
+
]
|
| 12 |
+
}
|
| 13 |
+
},
|
| 14 |
+
"chunk_key_encoding": {
|
| 15 |
+
"name": "default",
|
| 16 |
+
"configuration": {
|
| 17 |
+
"separator": "/"
|
| 18 |
+
}
|
| 19 |
+
},
|
| 20 |
+
"fill_value": 0.0,
|
| 21 |
+
"codecs": [
|
| 22 |
+
{
|
| 23 |
+
"name": "sharding_indexed",
|
| 24 |
+
"configuration": {
|
| 25 |
+
"chunk_shape": [
|
| 26 |
+
22542
|
| 27 |
+
],
|
| 28 |
+
"codecs": [
|
| 29 |
+
{
|
| 30 |
+
"name": "bytes",
|
| 31 |
+
"configuration": {
|
| 32 |
+
"endian": "little"
|
| 33 |
+
}
|
| 34 |
+
},
|
| 35 |
+
{
|
| 36 |
+
"name": "blosc",
|
| 37 |
+
"configuration": {
|
| 38 |
+
"typesize": 4,
|
| 39 |
+
"cname": "zstd",
|
| 40 |
+
"clevel": 5,
|
| 41 |
+
"shuffle": "shuffle",
|
| 42 |
+
"blocksize": 0
|
| 43 |
+
}
|
| 44 |
+
}
|
| 45 |
+
],
|
| 46 |
+
"index_codecs": [
|
| 47 |
+
{
|
| 48 |
+
"name": "bytes",
|
| 49 |
+
"configuration": {
|
| 50 |
+
"endian": "little"
|
| 51 |
+
}
|
| 52 |
+
},
|
| 53 |
+
{
|
| 54 |
+
"name": "crc32c"
|
| 55 |
+
}
|
| 56 |
+
],
|
| 57 |
+
"index_location": "end"
|
| 58 |
+
}
|
| 59 |
+
}
|
| 60 |
+
],
|
| 61 |
+
"attributes": {},
|
| 62 |
+
"zarr_format": 3,
|
| 63 |
+
"node_type": "array",
|
| 64 |
+
"storage_transformers": []
|
| 65 |
+
}
|
occC/p1/5A_elytes/group_000.zarr/pair_mayer_bo_index/zarr.json
ADDED
|
@@ -0,0 +1,68 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"shape": [
|
| 3 |
+
100841,
|
| 4 |
+
2
|
| 5 |
+
],
|
| 6 |
+
"data_type": "int32",
|
| 7 |
+
"chunk_grid": {
|
| 8 |
+
"name": "regular",
|
| 9 |
+
"configuration": {
|
| 10 |
+
"chunk_shape": [
|
| 11 |
+
103312,
|
| 12 |
+
2
|
| 13 |
+
]
|
| 14 |
+
}
|
| 15 |
+
},
|
| 16 |
+
"chunk_key_encoding": {
|
| 17 |
+
"name": "default",
|
| 18 |
+
"configuration": {
|
| 19 |
+
"separator": "/"
|
| 20 |
+
}
|
| 21 |
+
},
|
| 22 |
+
"fill_value": 0,
|
| 23 |
+
"codecs": [
|
| 24 |
+
{
|
| 25 |
+
"name": "sharding_indexed",
|
| 26 |
+
"configuration": {
|
| 27 |
+
"chunk_shape": [
|
| 28 |
+
12914,
|
| 29 |
+
2
|
| 30 |
+
],
|
| 31 |
+
"codecs": [
|
| 32 |
+
{
|
| 33 |
+
"name": "bytes",
|
| 34 |
+
"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 |
+
"blocksize": 0
|
| 46 |
+
}
|
| 47 |
+
}
|
| 48 |
+
],
|
| 49 |
+
"index_codecs": [
|
| 50 |
+
{
|
| 51 |
+
"name": "bytes",
|
| 52 |
+
"configuration": {
|
| 53 |
+
"endian": "little"
|
| 54 |
+
}
|
| 55 |
+
},
|
| 56 |
+
{
|
| 57 |
+
"name": "crc32c"
|
| 58 |
+
}
|
| 59 |
+
],
|
| 60 |
+
"index_location": "end"
|
| 61 |
+
}
|
| 62 |
+
}
|
| 63 |
+
],
|
| 64 |
+
"attributes": {},
|
| 65 |
+
"zarr_format": 3,
|
| 66 |
+
"node_type": "array",
|
| 67 |
+
"storage_transformers": []
|
| 68 |
+
}
|
occC/p1/5A_elytes/group_000.zarr/pair_mayer_bo_offsets/c/0
ADDED
|
Binary file (770 Bytes). View file
|
|
|
occC/p1/5A_elytes/group_000.zarr/pair_mayer_bo_offsets/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"shape": [
|
| 3 |
+
354
|
| 4 |
+
],
|
| 5 |
+
"data_type": "int64",
|
| 6 |
+
"chunk_grid": {
|
| 7 |
+
"name": "regular",
|
| 8 |
+
"configuration": {
|
| 9 |
+
"chunk_shape": [
|
| 10 |
+
354
|
| 11 |
+
]
|
| 12 |
+
}
|
| 13 |
+
},
|
| 14 |
+
"chunk_key_encoding": {
|
| 15 |
+
"name": "default",
|
| 16 |
+
"configuration": {
|
| 17 |
+
"separator": "/"
|
| 18 |
+
}
|
| 19 |
+
},
|
| 20 |
+
"fill_value": 0,
|
| 21 |
+
"codecs": [
|
| 22 |
+
{
|
| 23 |
+
"name": "sharding_indexed",
|
| 24 |
+
"configuration": {
|
| 25 |
+
"chunk_shape": [
|
| 26 |
+
354
|
| 27 |
+
],
|
| 28 |
+
"codecs": [
|
| 29 |
+
{
|
| 30 |
+
"name": "bytes",
|
| 31 |
+
"configuration": {
|
| 32 |
+
"endian": "little"
|
| 33 |
+
}
|
| 34 |
+
},
|
| 35 |
+
{
|
| 36 |
+
"name": "blosc",
|
| 37 |
+
"configuration": {
|
| 38 |
+
"typesize": 8,
|
| 39 |
+
"cname": "zstd",
|
| 40 |
+
"clevel": 5,
|
| 41 |
+
"shuffle": "shuffle",
|
| 42 |
+
"blocksize": 0
|
| 43 |
+
}
|
| 44 |
+
}
|
| 45 |
+
],
|
| 46 |
+
"index_codecs": [
|
| 47 |
+
{
|
| 48 |
+
"name": "bytes",
|
| 49 |
+
"configuration": {
|
| 50 |
+
"endian": "little"
|
| 51 |
+
}
|
| 52 |
+
},
|
| 53 |
+
{
|
| 54 |
+
"name": "crc32c"
|
| 55 |
+
}
|
| 56 |
+
],
|
| 57 |
+
"index_location": "end"
|
| 58 |
+
}
|
| 59 |
+
}
|
| 60 |
+
],
|
| 61 |
+
"attributes": {},
|
| 62 |
+
"zarr_format": 3,
|
| 63 |
+
"node_type": "array",
|
| 64 |
+
"storage_transformers": []
|
| 65 |
+
}
|
occC/p1/5A_elytes/group_000.zarr/pair_mayer_bo_value/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"shape": [
|
| 3 |
+
100841
|
| 4 |
+
],
|
| 5 |
+
"data_type": "float32",
|
| 6 |
+
"chunk_grid": {
|
| 7 |
+
"name": "regular",
|
| 8 |
+
"configuration": {
|
| 9 |
+
"chunk_shape": [
|
| 10 |
+
103312
|
| 11 |
+
]
|
| 12 |
+
}
|
| 13 |
+
},
|
| 14 |
+
"chunk_key_encoding": {
|
| 15 |
+
"name": "default",
|
| 16 |
+
"configuration": {
|
| 17 |
+
"separator": "/"
|
| 18 |
+
}
|
| 19 |
+
},
|
| 20 |
+
"fill_value": 0.0,
|
| 21 |
+
"codecs": [
|
| 22 |
+
{
|
| 23 |
+
"name": "sharding_indexed",
|
| 24 |
+
"configuration": {
|
| 25 |
+
"chunk_shape": [
|
| 26 |
+
12914
|
| 27 |
+
],
|
| 28 |
+
"codecs": [
|
| 29 |
+
{
|
| 30 |
+
"name": "bytes",
|
| 31 |
+
"configuration": {
|
| 32 |
+
"endian": "little"
|
| 33 |
+
}
|
| 34 |
+
},
|
| 35 |
+
{
|
| 36 |
+
"name": "blosc",
|
| 37 |
+
"configuration": {
|
| 38 |
+
"typesize": 4,
|
| 39 |
+
"cname": "zstd",
|
| 40 |
+
"clevel": 5,
|
| 41 |
+
"shuffle": "shuffle",
|
| 42 |
+
"blocksize": 0
|
| 43 |
+
}
|
| 44 |
+
}
|
| 45 |
+
],
|
| 46 |
+
"index_codecs": [
|
| 47 |
+
{
|
| 48 |
+
"name": "bytes",
|
| 49 |
+
"configuration": {
|
| 50 |
+
"endian": "little"
|
| 51 |
+
}
|
| 52 |
+
},
|
| 53 |
+
{
|
| 54 |
+
"name": "crc32c"
|
| 55 |
+
}
|
| 56 |
+
],
|
| 57 |
+
"index_location": "end"
|
| 58 |
+
}
|
| 59 |
+
}
|
| 60 |
+
],
|
| 61 |
+
"attributes": {},
|
| 62 |
+
"zarr_format": 3,
|
| 63 |
+
"node_type": "array",
|
| 64 |
+
"storage_transformers": []
|
| 65 |
+
}
|
occC/p1/5A_elytes/group_000.zarr/pair_mulliken_ovlp_index/zarr.json
ADDED
|
@@ -0,0 +1,68 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"shape": [
|
| 3 |
+
358821,
|
| 4 |
+
2
|
| 5 |
+
],
|
| 6 |
+
"data_type": "int32",
|
| 7 |
+
"chunk_grid": {
|
| 8 |
+
"name": "regular",
|
| 9 |
+
"configuration": {
|
| 10 |
+
"chunk_shape": [
|
| 11 |
+
378968,
|
| 12 |
+
2
|
| 13 |
+
]
|
| 14 |
+
}
|
| 15 |
+
},
|
| 16 |
+
"chunk_key_encoding": {
|
| 17 |
+
"name": "default",
|
| 18 |
+
"configuration": {
|
| 19 |
+
"separator": "/"
|
| 20 |
+
}
|
| 21 |
+
},
|
| 22 |
+
"fill_value": 0,
|
| 23 |
+
"codecs": [
|
| 24 |
+
{
|
| 25 |
+
"name": "sharding_indexed",
|
| 26 |
+
"configuration": {
|
| 27 |
+
"chunk_shape": [
|
| 28 |
+
47371,
|
| 29 |
+
2
|
| 30 |
+
],
|
| 31 |
+
"codecs": [
|
| 32 |
+
{
|
| 33 |
+
"name": "bytes",
|
| 34 |
+
"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 |
+
"blocksize": 0
|
| 46 |
+
}
|
| 47 |
+
}
|
| 48 |
+
],
|
| 49 |
+
"index_codecs": [
|
| 50 |
+
{
|
| 51 |
+
"name": "bytes",
|
| 52 |
+
"configuration": {
|
| 53 |
+
"endian": "little"
|
| 54 |
+
}
|
| 55 |
+
},
|
| 56 |
+
{
|
| 57 |
+
"name": "crc32c"
|
| 58 |
+
}
|
| 59 |
+
],
|
| 60 |
+
"index_location": "end"
|
| 61 |
+
}
|
| 62 |
+
}
|
| 63 |
+
],
|
| 64 |
+
"attributes": {},
|
| 65 |
+
"zarr_format": 3,
|
| 66 |
+
"node_type": "array",
|
| 67 |
+
"storage_transformers": []
|
| 68 |
+
}
|
occC/p1/5A_elytes/group_000.zarr/pair_mulliken_ovlp_offsets/c/0
ADDED
|
Binary file (792 Bytes). View file
|
|
|
occC/p1/5A_elytes/group_000.zarr/pair_mulliken_ovlp_offsets/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"shape": [
|
| 3 |
+
354
|
| 4 |
+
],
|
| 5 |
+
"data_type": "int64",
|
| 6 |
+
"chunk_grid": {
|
| 7 |
+
"name": "regular",
|
| 8 |
+
"configuration": {
|
| 9 |
+
"chunk_shape": [
|
| 10 |
+
354
|
| 11 |
+
]
|
| 12 |
+
}
|
| 13 |
+
},
|
| 14 |
+
"chunk_key_encoding": {
|
| 15 |
+
"name": "default",
|
| 16 |
+
"configuration": {
|
| 17 |
+
"separator": "/"
|
| 18 |
+
}
|
| 19 |
+
},
|
| 20 |
+
"fill_value": 0,
|
| 21 |
+
"codecs": [
|
| 22 |
+
{
|
| 23 |
+
"name": "sharding_indexed",
|
| 24 |
+
"configuration": {
|
| 25 |
+
"chunk_shape": [
|
| 26 |
+
354
|
| 27 |
+
],
|
| 28 |
+
"codecs": [
|
| 29 |
+
{
|
| 30 |
+
"name": "bytes",
|
| 31 |
+
"configuration": {
|
| 32 |
+
"endian": "little"
|
| 33 |
+
}
|
| 34 |
+
},
|
| 35 |
+
{
|
| 36 |
+
"name": "blosc",
|
| 37 |
+
"configuration": {
|
| 38 |
+
"typesize": 8,
|
| 39 |
+
"cname": "zstd",
|
| 40 |
+
"clevel": 5,
|
| 41 |
+
"shuffle": "shuffle",
|
| 42 |
+
"blocksize": 0
|
| 43 |
+
}
|
| 44 |
+
}
|
| 45 |
+
],
|
| 46 |
+
"index_codecs": [
|
| 47 |
+
{
|
| 48 |
+
"name": "bytes",
|
| 49 |
+
"configuration": {
|
| 50 |
+
"endian": "little"
|
| 51 |
+
}
|
| 52 |
+
},
|
| 53 |
+
{
|
| 54 |
+
"name": "crc32c"
|
| 55 |
+
}
|
| 56 |
+
],
|
| 57 |
+
"index_location": "end"
|
| 58 |
+
}
|
| 59 |
+
}
|
| 60 |
+
],
|
| 61 |
+
"attributes": {},
|
| 62 |
+
"zarr_format": 3,
|
| 63 |
+
"node_type": "array",
|
| 64 |
+
"storage_transformers": []
|
| 65 |
+
}
|
occC/p1/5A_elytes/group_000.zarr/pair_mulliken_ovlp_value/zarr.json
ADDED
|
@@ -0,0 +1,65 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"shape": [
|
| 3 |
+
358821
|
| 4 |
+
],
|
| 5 |
+
"data_type": "float32",
|
| 6 |
+
"chunk_grid": {
|
| 7 |
+
"name": "regular",
|
| 8 |
+
"configuration": {
|
| 9 |
+
"chunk_shape": [
|
| 10 |
+
378968
|
| 11 |
+
]
|
| 12 |
+
}
|
| 13 |
+
},
|
| 14 |
+
"chunk_key_encoding": {
|
| 15 |
+
"name": "default",
|
| 16 |
+
"configuration": {
|
| 17 |
+
"separator": "/"
|
| 18 |
+
}
|
| 19 |
+
},
|
| 20 |
+
"fill_value": 0.0,
|
| 21 |
+
"codecs": [
|
| 22 |
+
{
|
| 23 |
+
"name": "sharding_indexed",
|
| 24 |
+
"configuration": {
|
| 25 |
+
"chunk_shape": [
|
| 26 |
+
47371
|
| 27 |
+
],
|
| 28 |
+
"codecs": [
|
| 29 |
+
{
|
| 30 |
+
"name": "bytes",
|
| 31 |
+
"configuration": {
|
| 32 |
+
"endian": "little"
|
| 33 |
+
}
|
| 34 |
+
},
|
| 35 |
+
{
|
| 36 |
+
"name": "blosc",
|
| 37 |
+
"configuration": {
|
| 38 |
+
"typesize": 4,
|
| 39 |
+
"cname": "zstd",
|
| 40 |
+
"clevel": 5,
|
| 41 |
+
"shuffle": "shuffle",
|
| 42 |
+
"blocksize": 0
|
| 43 |
+
}
|
| 44 |
+
}
|
| 45 |
+
],
|
| 46 |
+
"index_codecs": [
|
| 47 |
+
{
|
| 48 |
+
"name": "bytes",
|
| 49 |
+
"configuration": {
|
| 50 |
+
"endian": "little"
|
| 51 |
+
}
|
| 52 |
+
},
|
| 53 |
+
{
|
| 54 |
+
"name": "crc32c"
|
| 55 |
+
}
|
| 56 |
+
],
|
| 57 |
+
"index_location": "end"
|
| 58 |
+
}
|
| 59 |
+
}
|
| 60 |
+
],
|
| 61 |
+
"attributes": {},
|
| 62 |
+
"zarr_format": 3,
|
| 63 |
+
"node_type": "array",
|
| 64 |
+
"storage_transformers": []
|
| 65 |
+
}
|
occC/p1/5A_elytes/group_000.zarr/scalar_f8/c/0/0
ADDED
|
Binary file (81 kB). View file
|
|
|
occC/p1/5A_elytes/group_000.zarr/scalar_f8/zarr.json
ADDED
|
@@ -0,0 +1,68 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"shape": [
|
| 3 |
+
353,
|
| 4 |
+
38
|
| 5 |
+
],
|
| 6 |
+
"data_type": "float64",
|
| 7 |
+
"chunk_grid": {
|
| 8 |
+
"name": "regular",
|
| 9 |
+
"configuration": {
|
| 10 |
+
"chunk_shape": [
|
| 11 |
+
357,
|
| 12 |
+
38
|
| 13 |
+
]
|
| 14 |
+
}
|
| 15 |
+
},
|
| 16 |
+
"chunk_key_encoding": {
|
| 17 |
+
"name": "default",
|
| 18 |
+
"configuration": {
|
| 19 |
+
"separator": "/"
|
| 20 |
+
}
|
| 21 |
+
},
|
| 22 |
+
"fill_value": 0.0,
|
| 23 |
+
"codecs": [
|
| 24 |
+
{
|
| 25 |
+
"name": "sharding_indexed",
|
| 26 |
+
"configuration": {
|
| 27 |
+
"chunk_shape": [
|
| 28 |
+
51,
|
| 29 |
+
38
|
| 30 |
+
],
|
| 31 |
+
"codecs": [
|
| 32 |
+
{
|
| 33 |
+
"name": "bytes",
|
| 34 |
+
"configuration": {
|
| 35 |
+
"endian": "little"
|
| 36 |
+
}
|
| 37 |
+
},
|
| 38 |
+
{
|
| 39 |
+
"name": "blosc",
|
| 40 |
+
"configuration": {
|
| 41 |
+
"typesize": 8,
|
| 42 |
+
"cname": "zstd",
|
| 43 |
+
"clevel": 5,
|
| 44 |
+
"shuffle": "shuffle",
|
| 45 |
+
"blocksize": 0
|
| 46 |
+
}
|
| 47 |
+
}
|
| 48 |
+
],
|
| 49 |
+
"index_codecs": [
|
| 50 |
+
{
|
| 51 |
+
"name": "bytes",
|
| 52 |
+
"configuration": {
|
| 53 |
+
"endian": "little"
|
| 54 |
+
}
|
| 55 |
+
},
|
| 56 |
+
{
|
| 57 |
+
"name": "crc32c"
|
| 58 |
+
}
|
| 59 |
+
],
|
| 60 |
+
"index_location": "end"
|
| 61 |
+
}
|
| 62 |
+
}
|
| 63 |
+
],
|
| 64 |
+
"attributes": {},
|
| 65 |
+
"zarr_format": 3,
|
| 66 |
+
"node_type": "array",
|
| 67 |
+
"storage_transformers": []
|
| 68 |
+
}
|
occC/p1/5A_elytes/group_000.zarr/scalar_i/c/0/0
ADDED
|
Binary file (4.41 kB). View file
|
|
|
occC/p1/5A_elytes/group_000.zarr/scalar_i/zarr.json
ADDED
|
@@ -0,0 +1,68 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"shape": [
|
| 3 |
+
353,
|
| 4 |
+
8
|
| 5 |
+
],
|
| 6 |
+
"data_type": "int64",
|
| 7 |
+
"chunk_grid": {
|
| 8 |
+
"name": "regular",
|
| 9 |
+
"configuration": {
|
| 10 |
+
"chunk_shape": [
|
| 11 |
+
357,
|
| 12 |
+
8
|
| 13 |
+
]
|
| 14 |
+
}
|
| 15 |
+
},
|
| 16 |
+
"chunk_key_encoding": {
|
| 17 |
+
"name": "default",
|
| 18 |
+
"configuration": {
|
| 19 |
+
"separator": "/"
|
| 20 |
+
}
|
| 21 |
+
},
|
| 22 |
+
"fill_value": 0,
|
| 23 |
+
"codecs": [
|
| 24 |
+
{
|
| 25 |
+
"name": "sharding_indexed",
|
| 26 |
+
"configuration": {
|
| 27 |
+
"chunk_shape": [
|
| 28 |
+
51,
|
| 29 |
+
8
|
| 30 |
+
],
|
| 31 |
+
"codecs": [
|
| 32 |
+
{
|
| 33 |
+
"name": "bytes",
|
| 34 |
+
"configuration": {
|
| 35 |
+
"endian": "little"
|
| 36 |
+
}
|
| 37 |
+
},
|
| 38 |
+
{
|
| 39 |
+
"name": "blosc",
|
| 40 |
+
"configuration": {
|
| 41 |
+
"typesize": 8,
|
| 42 |
+
"cname": "zstd",
|
| 43 |
+
"clevel": 5,
|
| 44 |
+
"shuffle": "shuffle",
|
| 45 |
+
"blocksize": 0
|
| 46 |
+
}
|
| 47 |
+
}
|
| 48 |
+
],
|
| 49 |
+
"index_codecs": [
|
| 50 |
+
{
|
| 51 |
+
"name": "bytes",
|
| 52 |
+
"configuration": {
|
| 53 |
+
"endian": "little"
|
| 54 |
+
}
|
| 55 |
+
},
|
| 56 |
+
{
|
| 57 |
+
"name": "crc32c"
|
| 58 |
+
}
|
| 59 |
+
],
|
| 60 |
+
"index_location": "end"
|
| 61 |
+
}
|
| 62 |
+
}
|
| 63 |
+
],
|
| 64 |
+
"attributes": {},
|
| 65 |
+
"zarr_format": 3,
|
| 66 |
+
"node_type": "array",
|
| 67 |
+
"storage_transformers": []
|
| 68 |
+
}
|
occC/p1/5A_elytes/group_000.zarr/vec/c/0/0
ADDED
|
Binary file (92.3 kB). View file
|
|
|
occC/p1/5A_elytes/group_000.zarr/vec/zarr.json
ADDED
|
@@ -0,0 +1,68 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"shape": [
|
| 3 |
+
353,
|
| 4 |
+
36
|
| 5 |
+
],
|
| 6 |
+
"data_type": "float64",
|
| 7 |
+
"chunk_grid": {
|
| 8 |
+
"name": "regular",
|
| 9 |
+
"configuration": {
|
| 10 |
+
"chunk_shape": [
|
| 11 |
+
357,
|
| 12 |
+
36
|
| 13 |
+
]
|
| 14 |
+
}
|
| 15 |
+
},
|
| 16 |
+
"chunk_key_encoding": {
|
| 17 |
+
"name": "default",
|
| 18 |
+
"configuration": {
|
| 19 |
+
"separator": "/"
|
| 20 |
+
}
|
| 21 |
+
},
|
| 22 |
+
"fill_value": 0.0,
|
| 23 |
+
"codecs": [
|
| 24 |
+
{
|
| 25 |
+
"name": "sharding_indexed",
|
| 26 |
+
"configuration": {
|
| 27 |
+
"chunk_shape": [
|
| 28 |
+
51,
|
| 29 |
+
36
|
| 30 |
+
],
|
| 31 |
+
"codecs": [
|
| 32 |
+
{
|
| 33 |
+
"name": "bytes",
|
| 34 |
+
"configuration": {
|
| 35 |
+
"endian": "little"
|
| 36 |
+
}
|
| 37 |
+
},
|
| 38 |
+
{
|
| 39 |
+
"name": "blosc",
|
| 40 |
+
"configuration": {
|
| 41 |
+
"typesize": 8,
|
| 42 |
+
"cname": "zstd",
|
| 43 |
+
"clevel": 5,
|
| 44 |
+
"shuffle": "shuffle",
|
| 45 |
+
"blocksize": 0
|
| 46 |
+
}
|
| 47 |
+
}
|
| 48 |
+
],
|
| 49 |
+
"index_codecs": [
|
| 50 |
+
{
|
| 51 |
+
"name": "bytes",
|
| 52 |
+
"configuration": {
|
| 53 |
+
"endian": "little"
|
| 54 |
+
}
|
| 55 |
+
},
|
| 56 |
+
{
|
| 57 |
+
"name": "crc32c"
|
| 58 |
+
}
|
| 59 |
+
],
|
| 60 |
+
"index_location": "end"
|
| 61 |
+
}
|
| 62 |
+
}
|
| 63 |
+
],
|
| 64 |
+
"attributes": {},
|
| 65 |
+
"zarr_format": 3,
|
| 66 |
+
"node_type": "array",
|
| 67 |
+
"storage_transformers": []
|
| 68 |
+
}
|
occC/p1/5A_elytes/group_000.zarr/zarr.json
ADDED
|
@@ -0,0 +1,2380 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"attributes": {
|
| 3 |
+
"schema": "omol_elec/pass_a/2",
|
| 4 |
+
"shells": [
|
| 5 |
+
"s",
|
| 6 |
+
"p",
|
| 7 |
+
"d",
|
| 8 |
+
"f",
|
| 9 |
+
"g"
|
| 10 |
+
],
|
| 11 |
+
"scalar_f8_cols": [
|
| 12 |
+
"e_total",
|
| 13 |
+
"e_total_engrad",
|
| 14 |
+
"e_nuc_rep",
|
| 15 |
+
"e_one_elec",
|
| 16 |
+
"e_two_elec",
|
| 17 |
+
"e_kinetic",
|
| 18 |
+
"virial_ratio",
|
| 19 |
+
"e_xc",
|
| 20 |
+
"e_nl",
|
| 21 |
+
"e_exchange",
|
| 22 |
+
"n_alpha_int",
|
| 23 |
+
"n_beta_int",
|
| 24 |
+
"s2",
|
| 25 |
+
"s2_ideal",
|
| 26 |
+
"s2_dev",
|
| 27 |
+
"conv_denergy",
|
| 28 |
+
"conv_maxdp",
|
| 29 |
+
"conv_rmsdp",
|
| 30 |
+
"conv_diiserr",
|
| 31 |
+
"smallest_ovlp_eig",
|
| 32 |
+
"grad_norm",
|
| 33 |
+
"grad_rms",
|
| 34 |
+
"grad_max",
|
| 35 |
+
"run_time_s",
|
| 36 |
+
"dipole_au",
|
| 37 |
+
"dipole_debye",
|
| 38 |
+
"quad_iso",
|
| 39 |
+
"npa_core",
|
| 40 |
+
"npa_valence",
|
| 41 |
+
"npa_rydberg",
|
| 42 |
+
"nbo_lewis",
|
| 43 |
+
"nbo_nonlewis",
|
| 44 |
+
"homo_a",
|
| 45 |
+
"lumo_a",
|
| 46 |
+
"gap_a",
|
| 47 |
+
"homo_b",
|
| 48 |
+
"lumo_b",
|
| 49 |
+
"gap_b"
|
| 50 |
+
],
|
| 51 |
+
"scalar_i_cols": [
|
| 52 |
+
"charge",
|
| 53 |
+
"mult",
|
| 54 |
+
"nelec",
|
| 55 |
+
"nbas",
|
| 56 |
+
"naux",
|
| 57 |
+
"n_lindep",
|
| 58 |
+
"scf_cycles",
|
| 59 |
+
"n_atoms"
|
| 60 |
+
],
|
| 61 |
+
"flag_cols": [
|
| 62 |
+
"scf_converged",
|
| 63 |
+
"terminated_normally",
|
| 64 |
+
"nbo_available",
|
| 65 |
+
"npa_available",
|
| 66 |
+
"is_uhf",
|
| 67 |
+
"has_fock"
|
| 68 |
+
],
|
| 69 |
+
"vec_cols": [
|
| 70 |
+
"dipole_elec_0",
|
| 71 |
+
"dipole_elec_1",
|
| 72 |
+
"dipole_elec_2",
|
| 73 |
+
"dipole_nuc_0",
|
| 74 |
+
"dipole_nuc_1",
|
| 75 |
+
"dipole_nuc_2",
|
| 76 |
+
"dipole_total_0",
|
| 77 |
+
"dipole_total_1",
|
| 78 |
+
"dipole_total_2",
|
| 79 |
+
"rot_const_cm_0",
|
| 80 |
+
"rot_const_cm_1",
|
| 81 |
+
"rot_const_cm_2",
|
| 82 |
+
"rot_const_mhz_0",
|
| 83 |
+
"rot_const_mhz_1",
|
| 84 |
+
"rot_const_mhz_2",
|
| 85 |
+
"quad_diag_0",
|
| 86 |
+
"quad_diag_1",
|
| 87 |
+
"quad_diag_2",
|
| 88 |
+
"quad_nuc_0",
|
| 89 |
+
"quad_nuc_1",
|
| 90 |
+
"quad_nuc_2",
|
| 91 |
+
"quad_nuc_3",
|
| 92 |
+
"quad_nuc_4",
|
| 93 |
+
"quad_nuc_5",
|
| 94 |
+
"quad_elec_0",
|
| 95 |
+
"quad_elec_1",
|
| 96 |
+
"quad_elec_2",
|
| 97 |
+
"quad_elec_3",
|
| 98 |
+
"quad_elec_4",
|
| 99 |
+
"quad_elec_5",
|
| 100 |
+
"quad_total_0",
|
| 101 |
+
"quad_total_1",
|
| 102 |
+
"quad_total_2",
|
| 103 |
+
"quad_total_3",
|
| 104 |
+
"quad_total_4",
|
| 105 |
+
"quad_total_5"
|
| 106 |
+
],
|
| 107 |
+
"atom_f8_cols": [
|
| 108 |
+
"coords_x",
|
| 109 |
+
"coords_y",
|
| 110 |
+
"coords_z",
|
| 111 |
+
"forces_x",
|
| 112 |
+
"forces_y",
|
| 113 |
+
"forces_z",
|
| 114 |
+
"mulliken_q",
|
| 115 |
+
"mulliken_s",
|
| 116 |
+
"loewdin_q",
|
| 117 |
+
"loewdin_s",
|
| 118 |
+
"mayer_NA",
|
| 119 |
+
"mayer_ZA",
|
| 120 |
+
"mayer_QA",
|
| 121 |
+
"mayer_VA",
|
| 122 |
+
"mayer_BVA",
|
| 123 |
+
"mayer_FA",
|
| 124 |
+
"npa_q",
|
| 125 |
+
"npa_atom_core",
|
| 126 |
+
"npa_atom_val",
|
| 127 |
+
"npa_atom_ryd",
|
| 128 |
+
"npa_spin"
|
| 129 |
+
],
|
| 130 |
+
"atom_shell_cols": [
|
| 131 |
+
"mulliken_shell_q_s",
|
| 132 |
+
"mulliken_shell_q_p",
|
| 133 |
+
"mulliken_shell_q_d",
|
| 134 |
+
"mulliken_shell_q_f",
|
| 135 |
+
"mulliken_shell_q_g",
|
| 136 |
+
"mulliken_shell_s_s",
|
| 137 |
+
"mulliken_shell_s_p",
|
| 138 |
+
"mulliken_shell_s_d",
|
| 139 |
+
"mulliken_shell_s_f",
|
| 140 |
+
"mulliken_shell_s_g",
|
| 141 |
+
"loewdin_shell_q_s",
|
| 142 |
+
"loewdin_shell_q_p",
|
| 143 |
+
"loewdin_shell_q_d",
|
| 144 |
+
"loewdin_shell_q_f",
|
| 145 |
+
"loewdin_shell_q_g",
|
| 146 |
+
"loewdin_shell_s_s",
|
| 147 |
+
"loewdin_shell_s_p",
|
| 148 |
+
"loewdin_shell_s_d",
|
| 149 |
+
"loewdin_shell_s_f",
|
| 150 |
+
"loewdin_shell_s_g",
|
| 151 |
+
"natural_config_s",
|
| 152 |
+
"natural_config_p",
|
| 153 |
+
"natural_config_d",
|
| 154 |
+
"natural_config_f",
|
| 155 |
+
"natural_config_g"
|
| 156 |
+
],
|
| 157 |
+
"pair_names": [
|
| 158 |
+
"mayer_bo",
|
| 159 |
+
"loewdin_bo",
|
| 160 |
+
"mulliken_ovlp"
|
| 161 |
+
],
|
| 162 |
+
"dataset": "5A_elytes",
|
| 163 |
+
"has_matrices": false,
|
| 164 |
+
"calc_id": [
|
| 165 |
+
"5A_elytes__852_C3H4O3_5_shell_1460_0_1",
|
| 166 |
+
"5A_elytes__1985_CH4O_5_shell_107_0_1",
|
| 167 |
+
"5A_elytes__1872_C3H6O3_5_shell_47_0_1",
|
| 168 |
+
"5A_elytes__828_Ca+2_5_group_15_shell_83_4_1",
|
| 169 |
+
"5A_elytes__1315_C2F6NO4S2-1_5_group_139_shell_872_-3_1",
|
| 170 |
+
"5A_elytes__1172_C6H5NO2_5_shell_839_0_1",
|
| 171 |
+
"5A_elytes__2024_C2H4O4S_5_shell_106_0_1",
|
| 172 |
+
"5A_elytes__3163_Sn+2_5_group_22_shell_117_1_1",
|
| 173 |
+
"5A_elytes__1314_Cs+_5_group_5_shell_45_2_1",
|
| 174 |
+
"5A_elytes__1598_C4H6O3_5_shell_2626_0_1",
|
| 175 |
+
"5A_elytes__2231_Mg+2_5_group_6_shell_28_1_2",
|
| 176 |
+
"5A_elytes__2729_O2V+_5_group_96_shell_130_0_1",
|
| 177 |
+
"5A_elytes__257_C6H15NO2_5_shell_336_0_1",
|
| 178 |
+
"5A_elytes__3009_Ag+_5_group_21_shell_50_0_1",
|
| 179 |
+
"5A_elytes__2536_Al+3_5_group_7_shell_57_0_1",
|
| 180 |
+
"5A_elytes__1567_Be+2_5_group_6_shell_49_0_1",
|
| 181 |
+
"5A_elytes__3463_C4H11NO_5_shell_28_0_1",
|
| 182 |
+
"5A_elytes__658_Br-1_5_group_194_shell_260_-1_2",
|
| 183 |
+
"5A_elytes__3188_K+_5_group_5_shell_29_-2_1",
|
| 184 |
+
"5A_elytes__891_Cl-1_5_group_4_shell_40_0_3",
|
| 185 |
+
"5A_elytes__1835_V+3_5_group_4_shell_12_0_3",
|
| 186 |
+
"5A_elytes__1916_Sn+2_5_group_2_shell_20_1_1",
|
| 187 |
+
"5A_elytes__2031_CHO3-1_5_group_1_shell_12_0_1",
|
| 188 |
+
"5A_elytes__3356_C2H5O-1_5_group_0_shell_0_-2_1",
|
| 189 |
+
"5A_elytes__1559_CH4O_5_shell_954_0_1",
|
| 190 |
+
"5A_elytes__1647_Tl+3_5_group_34_shell_142_0_1",
|
| 191 |
+
"5A_elytes__2489_Sr+2_5_group_1_shell_10_0_1",
|
| 192 |
+
"5A_elytes__295_CCl2H2_5_shell_495_0_1",
|
| 193 |
+
"5A_elytes__658_C2H6O_5_shell_1898_0_1",
|
| 194 |
+
"5A_elytes__3161_Cr+2_5_group_6_shell_54_0_5",
|
| 195 |
+
"5A_elytes__3210_Mn+2_5_group_150_shell_667_0_11",
|
| 196 |
+
"5A_elytes__2350_ClO4-1_5_group_56_shell_527_-4_1",
|
| 197 |
+
"5A_elytes__2337_Zn+2_5_group_7_shell_60_0_1",
|
| 198 |
+
"5A_elytes__1666_Tl+3_5_group_8_shell_55_-1_1",
|
| 199 |
+
"5A_elytes__522_F6P-1_5_group_7_shell_70_1_7",
|
| 200 |
+
"5A_elytes__416_C6H15O4P_5_shell_124_0_1",
|
| 201 |
+
"5A_elytes__3171_Mg+2_5_group_128_shell_287_0_1",
|
| 202 |
+
"5A_elytes__1814_CCl2H2_5_shell_98_0_1",
|
| 203 |
+
"5A_elytes__3164_C2H6O2_5_shell_346_0_1",
|
| 204 |
+
"5A_elytes__2854_Ni+2_5_group_4_shell_41_0_5",
|
| 205 |
+
"5A_elytes__3639_Br-1_5_group_2_shell_9_1_3",
|
| 206 |
+
"5A_elytes__3423_CH4N2O_5_shell_826_0_1",
|
| 207 |
+
"5A_elytes__118_C3H4O3_5_shell_708_0_1",
|
| 208 |
+
"5A_elytes__228_Cr+2_5_group_0_shell_6_1_5",
|
| 209 |
+
"5A_elytes__2896_C2H4O2-2_5_group_73_shell_113_-2_1",
|
| 210 |
+
"5A_elytes__1743_OV+2_5_group_1_shell_18_1_2",
|
| 211 |
+
"5A_elytes__2166_Cu+2_5_group_4_shell_25_0_2",
|
| 212 |
+
"5A_elytes__501_H3O+_5_group_49_shell_204_1_1",
|
| 213 |
+
"5A_elytes__2824_CH4O_5_shell_16_0_1",
|
| 214 |
+
"5A_elytes__1394_C4H6O2_5_shell_892_0_1",
|
| 215 |
+
"5A_elytes__2892_C4H11NO_5_shell_74_0_1",
|
| 216 |
+
"5A_elytes__3241_NO3-1_5_shell_104_0_1",
|
| 217 |
+
"5A_elytes__3458_Br-1_5_shell_489_4_1",
|
| 218 |
+
"5A_elytes__1989_Hf+4_5_group_4_shell_32_0_1",
|
| 219 |
+
"5A_elytes__176_Zn+2_5_group_7_shell_43_-2_1",
|
| 220 |
+
"5A_elytes__2161_F2NO4S2-1_5_group_107_shell_311_3_1",
|
| 221 |
+
"5A_elytes__2439_H2O_5_shell_80_0_1",
|
| 222 |
+
"5A_elytes__465_O4P-3_5_group_49_shell_183_4_3",
|
| 223 |
+
"5A_elytes__3279_Hf+4_5_group_15_shell_51_1_1",
|
| 224 |
+
"5A_elytes__1746_Mg+2_5_group_25_shell_244_0_1",
|
| 225 |
+
"5A_elytes__1876_Mg+2_5_group_6_shell_34_0_1",
|
| 226 |
+
"5A_elytes__531_Cu+2_5_group_7_shell_50_0_2",
|
| 227 |
+
"5A_elytes__3008_Cl-1_5_group_7_shell_55_-1_1",
|
| 228 |
+
"5A_elytes__1268_C3H7NO_5_shell_704_0_1",
|
| 229 |
+
"5A_elytes__1479_C3H7O-1_5_group_5_shell_50_0_4",
|
| 230 |
+
"5A_elytes__137_Ca+2_5_group_338_shell_2547_-2_1",
|
| 231 |
+
"5A_elytes__3243_NO3-1_5_shell_102_1_1",
|
| 232 |
+
"5A_elytes__3476_CH3O-1_5_group_25_shell_40_-2_3",
|
| 233 |
+
"5A_elytes__2865_H2O_5_shell_64_0_1",
|
| 234 |
+
"5A_elytes__1977_BH4-1_5_group_129_shell_294_-1_3",
|
| 235 |
+
"5A_elytes__48_C4H6O3_5_shell_33_0_1",
|
| 236 |
+
"5A_elytes__1380_Fe+2_5_group_44_shell_288_2_5",
|
| 237 |
+
"5A_elytes__49_C3H4O3_5_shell_627_0_1",
|
| 238 |
+
"5A_elytes__2861_C2H3O2-1_5_group_62_shell_463_0_3",
|
| 239 |
+
"5A_elytes__861_CH3O-1_5_group_40_shell_44_1_1",
|
| 240 |
+
"5A_elytes__2898_In+3_5_group_6_shell_16_1_1",
|
| 241 |
+
"5A_elytes__2111_C6H15NO2_5_shell_27_0_1",
|
| 242 |
+
"5A_elytes__2442_H2O_5_shell_185_0_1",
|
| 243 |
+
"5A_elytes__2111_C6H15NO2_5_shell_37_0_1",
|
| 244 |
+
"5A_elytes__2937_ClO4-1_5_group_114_shell_461_1_8",
|
| 245 |
+
"5A_elytes__979_Al+3_5_group_3_shell_12_3_1",
|
| 246 |
+
"5A_elytes__2177_CH4O_5_shell_2510_0_1",
|
| 247 |
+
"5A_elytes__2224_C4F3H6O2-1_5_group_8_shell_60_0_1",
|
| 248 |
+
"5A_elytes__1419_C3H8O_5_shell_126_0_1",
|
| 249 |
+
"5A_elytes__2764_AsF6-1_5_group_126_shell_151_-1_1",
|
| 250 |
+
"5A_elytes__966_I-1_5_group_37_shell_257_-1_1",
|
| 251 |
+
"5A_elytes__29_H2O_5_shell_110_0_1",
|
| 252 |
+
"5A_elytes__826_BF4-1_5_shell_464_3_1",
|
| 253 |
+
"5A_elytes__1598_C4H6O3_5_shell_4248_0_1",
|
| 254 |
+
"5A_elytes__1515_C2H6O_5_shell_16142_0_1",
|
| 255 |
+
"5A_elytes__3194_BF4-1_5_group_33_shell_203_1_1",
|
| 256 |
+
"5A_elytes__1671_O4P-3_5_group_8_shell_45_1_1",
|
| 257 |
+
"5A_elytes__1926_F2NO4S2-1_5_group_11_shell_80_0_3",
|
| 258 |
+
"5A_elytes__1728_O4S-2_5_group_13_shell_64_-2_2",
|
| 259 |
+
"5A_elytes__3276_C2H6O2_5_shell_126_0_1",
|
| 260 |
+
"5A_elytes__1185_C4H5N_5_shell_161_0_1",
|
| 261 |
+
"5A_elytes__2601_CHO3-1_5_group_67_shell_265_1_1",
|
| 262 |
+
"5A_elytes__103_C2F6NO4S2-1_5_group_31_shell_256_-1_1",
|
| 263 |
+
"5A_elytes__1715_Ba+2_5_group_13_shell_101_0_1",
|
| 264 |
+
"5A_elytes__1321_Fe+3_5_group_5_shell_47_1_11",
|
| 265 |
+
"5A_elytes__60_Na+_5_group_16_shell_113_-1_1",
|
| 266 |
+
"5A_elytes__806_Zr+4_5_group_2_shell_4_0_1",
|
| 267 |
+
"5A_elytes__1087_Hg+2_5_group_1_shell_5_1_1",
|
| 268 |
+
"5A_elytes__2528_H2O_5_shell_1622_0_1",
|
| 269 |
+
"5A_elytes__1791_C6H15NO2_5_shell_86_0_1",
|
| 270 |
+
"5A_elytes__2979_H2O_5_shell_5085_0_1",
|
| 271 |
+
"5A_elytes__1248_C4H11NO_5_shell_96_0_1",
|
| 272 |
+
"5A_elytes__3162_C6H15NO2_5_shell_271_0_1",
|
| 273 |
+
"5A_elytes__1691_Li+_5_group_30_shell_243_2_1",
|
| 274 |
+
"5A_elytes__2001_Hg+2_5_group_4_shell_42_0_1",
|
| 275 |
+
"5A_elytes__175_C6H11N2+_5_group_214_shell_1580_10_1",
|
| 276 |
+
"5A_elytes__1067_C8H20NO+_5_shell_0_3_1",
|
| 277 |
+
"5A_elytes__1090_CH4O_5_shell_113_0_1",
|
| 278 |
+
"5A_elytes__1528_Cu+_5_group_35_shell_85_0_6",
|
| 279 |
+
"5A_elytes__2265_CH4O_5_shell_893_0_1",
|
| 280 |
+
"5A_elytes__812_F6P-1_5_group_8_shell_78_-1_1",
|
| 281 |
+
"5A_elytes__1323_CH3NO2_5_shell_52_0_1",
|
| 282 |
+
"5A_elytes__46_C3H4O3_5_shell_705_0_1",
|
| 283 |
+
"5A_elytes__2317_Ti+_5_group_6_shell_49_1_4",
|
| 284 |
+
"5A_elytes__387_Zr+4_5_group_18_shell_110_0_1",
|
| 285 |
+
"5A_elytes__3397_Cu+_5_group_4_shell_42_1_1",
|
| 286 |
+
"5A_elytes__2716_C3H7NO_5_shell_131_0_1",
|
| 287 |
+
"5A_elytes__223_Al+3_5_group_26_shell_246_-5_1",
|
| 288 |
+
"5A_elytes__2423_Cr+3_5_group_3_shell_26_3_4",
|
| 289 |
+
"5A_elytes__2525_C3FH3O3_5_shell_402_0_1",
|
| 290 |
+
"5A_elytes__2410_Cs+_5_group_101_shell_362_-2_1",
|
| 291 |
+
"5A_elytes__3240_C3H8NO+_5_shell_2105_-1_1",
|
| 292 |
+
"5A_elytes__1436_Cd+2_5_group_19_shell_129_-1_1",
|
| 293 |
+
"5A_elytes__1861_Ni+2_5_group_2_shell_21_0_3",
|
| 294 |
+
"5A_elytes__3402_CH4N2O_5_shell_57_0_1",
|
| 295 |
+
"5A_elytes__2636_Pt+2_5_group_23_shell_86_-1_3",
|
| 296 |
+
"5A_elytes__304_H2O_5_shell_924_0_1",
|
| 297 |
+
"5A_elytes__301_C2H5O-1_5_group_10_shell_50_-1_1",
|
| 298 |
+
"5A_elytes__133_H2O_5_shell_109_0_1",
|
| 299 |
+
"5A_elytes__1529_C9H19NO_5_shell_128_0_1",
|
| 300 |
+
"5A_elytes__2485_Mg+2_5_group_5_shell_43_1_1",
|
| 301 |
+
"5A_elytes__781_AsF6-1_5_group_30_shell_50_-1_1",
|
| 302 |
+
"5A_elytes__1087_ClO4-1_5_group_3_shell_28_-1_1",
|
| 303 |
+
"5A_elytes__524_V+2_5_group_9_shell_75_-1_4",
|
| 304 |
+
"5A_elytes__1364_Mn+2_5_group_75_shell_238_0_11",
|
| 305 |
+
"5A_elytes__899_F6P-1_5_group_10_shell_87_-1_1",
|
| 306 |
+
"5A_elytes__1303_V+2_5_group_4_shell_35_0_4",
|
| 307 |
+
"5A_elytes__232_C4H11NO_5_shell_7_0_1",
|
| 308 |
+
"5A_elytes__2178_Pt+2_5_group_11_shell_25_1_5",
|
| 309 |
+
"5A_elytes__2791_C4H11NO_5_shell_85_0_1",
|
| 310 |
+
"5A_elytes__2362_H2O_5_shell_148_0_1",
|
| 311 |
+
"5A_elytes__1113_C4H11NO_5_shell_1194_0_1",
|
| 312 |
+
"5A_elytes__1608_C2H3N_5_shell_1119_0_1",
|
| 313 |
+
"5A_elytes__3076_C2H6O_5_shell_306_0_1",
|
| 314 |
+
"5A_elytes__809_Ag+2_5_group_1_shell_17_-1_2",
|
| 315 |
+
"5A_elytes__884_Al+3_5_group_5_shell_25_-5_1",
|
| 316 |
+
"5A_elytes__41_Li+_5_group_73_shell_680_-4_1",
|
| 317 |
+
"5A_elytes__215_K+_5_group_48_shell_423_1_1",
|
| 318 |
+
"5A_elytes__3475_C6H5NO2_5_shell_44_0_1",
|
| 319 |
+
"5A_elytes__1479_V+2_5_group_9_shell_74_0_4",
|
| 320 |
+
"5A_elytes__2909_Sn+2_5_group_7_shell_32_1_1",
|
| 321 |
+
"5A_elytes__1726_C6H5NO2_5_shell_55_0_1",
|
| 322 |
+
"5A_elytes__535_Mn+2_5_group_0_shell_0_-1_6",
|
| 323 |
+
"5A_elytes__2510_HO-1_5_group_5_shell_47_0_5",
|
| 324 |
+
"5A_elytes__2732_Mg+2_5_group_5_shell_45_-1_1",
|
| 325 |
+
"5A_elytes__2714_K+_5_group_268_shell_790_-3_7",
|
| 326 |
+
"5A_elytes__618_Pb+2_5_group_6_shell_20_0_1",
|
| 327 |
+
"5A_elytes__1414_F-1_5_group_8_shell_18_0_5",
|
| 328 |
+
"5A_elytes__1860_CH3NO2_5_shell_193_0_1",
|
| 329 |
+
"5A_elytes__867_C2H3O2-1_5_group_127_shell_138_2_1",
|
| 330 |
+
"5A_elytes__452_BF4-1_5_group_16_shell_139_1_1",
|
| 331 |
+
"5A_elytes__3153_F6P-1_5_group_8_shell_43_0_4",
|
| 332 |
+
"5A_elytes__344_CH4N2O_5_shell_1153_0_1",
|
| 333 |
+
"5A_elytes__3438_C2H5O-1_5_group_55_shell_190_0_6",
|
| 334 |
+
"5A_elytes__2654_Mg+2_5_group_8_shell_62_0_1",
|
| 335 |
+
"5A_elytes__2228_F2NO4S2-1_5_group_147_shell_463_-2_8",
|
| 336 |
+
"5A_elytes__1112_C4H11NO_5_shell_1719_0_1",
|
| 337 |
+
"5A_elytes__3007_Al+3_5_group_7_shell_57_3_1",
|
| 338 |
+
"5A_elytes__787_C9H20N+_5_group_58_shell_59_1_1",
|
| 339 |
+
"5A_elytes__2451_Ag+_5_group_3_shell_20_1_1",
|
| 340 |
+
"5A_elytes__2339_O4S-2_5_group_14_shell_108_0_1",
|
| 341 |
+
"5A_elytes__2419_K+_5_group_38_shell_317_1_1",
|
| 342 |
+
"5A_elytes__3352_Ca+2_5_group_26_shell_125_1_1",
|
| 343 |
+
"5A_elytes__1309_Ni+2_5_group_8_shell_70_-1_3",
|
| 344 |
+
"5A_elytes__2654_C2Cl2H4_5_shell_4_0_1",
|
| 345 |
+
"5A_elytes__2050_C9H19NO_5_shell_648_0_1",
|
| 346 |
+
"5A_elytes__556_CH4N2O_5_shell_5490_0_1",
|
| 347 |
+
"5A_elytes__203_K+_5_group_1_shell_18_1_1",
|
| 348 |
+
"5A_elytes__2380_CH4O_5_shell_881_0_1",
|
| 349 |
+
"5A_elytes__1300_K+_5_group_104_shell_277_-2_1",
|
| 350 |
+
"5A_elytes__3116_F-1_5_group_24_shell_44_0_1",
|
| 351 |
+
"5A_elytes__337_Y+3_5_group_4_shell_23_0_1",
|
| 352 |
+
"5A_elytes__2718_Cs+_5_group_36_shell_181_1_1",
|
| 353 |
+
"5A_elytes__2983_In+3_5_group_19_shell_129_0_1",
|
| 354 |
+
"5A_elytes__25_C4H7N_5_shell_161_0_1",
|
| 355 |
+
"5A_elytes__2530_Cd+2_5_group_16_shell_69_0_1",
|
| 356 |
+
"5A_elytes__1302_C4H5N_5_shell_675_0_1",
|
| 357 |
+
"5A_elytes__2357_H2O_5_shell_138_0_1",
|
| 358 |
+
"5A_elytes__1558_CH4O_5_shell_187_0_1",
|
| 359 |
+
"5A_elytes__2555_Cd+2_5_group_4_shell_18_-1_1",
|
| 360 |
+
"5A_elytes__1445_C4H11NO_5_shell_14_0_1",
|
| 361 |
+
"5A_elytes__1149_I-1_5_group_147_shell_503_-1_1",
|
| 362 |
+
"5A_elytes__41_Li+_5_group_50_shell_486_-1_1",
|
| 363 |
+
"5A_elytes__2834_CH4O_5_shell_164_0_1",
|
| 364 |
+
"5A_elytes__3485_C2H4O4S_5_shell_3473_0_1",
|
| 365 |
+
"5A_elytes__215_H2O_5_shell_9_0_1",
|
| 366 |
+
"5A_elytes__2909_Sn+2_5_group_1_shell_1_-1_1",
|
| 367 |
+
"5A_elytes__2678_Br-1_5_group_0_shell_1_-1_1",
|
| 368 |
+
"5A_elytes__30_H2O_5_shell_53_0_1",
|
| 369 |
+
"5A_elytes__50_Na+_5_group_184_shell_1253_0_1",
|
| 370 |
+
"5A_elytes__1122_BF4-1_5_group_36_shell_134_0_1",
|
| 371 |
+
"5A_elytes__3559_C2H4O4S_5_shell_136_0_1",
|
| 372 |
+
"5A_elytes__3343_CH4N2O_5_shell_1101_0_1",
|
| 373 |
+
"5A_elytes__2180_BH4-1_5_group_5_shell_35_0_1",
|
| 374 |
+
"5A_elytes__314_Cl-1_5_group_7_shell_32_0_1",
|
| 375 |
+
"5A_elytes__947_CH4N2O_5_shell_57_0_1",
|
| 376 |
+
"5A_elytes__3008_H2O_5_shell_123_0_1",
|
| 377 |
+
"5A_elytes__907_C3H8O_5_shell_561_0_1",
|
| 378 |
+
"5A_elytes__1754_C2H5O-1_5_group_12_shell_57_-1_1",
|
| 379 |
+
"5A_elytes__447_Cs+_5_group_3_shell_24_1_1",
|
| 380 |
+
"5A_elytes__3514_C2H6O2_5_shell_555_0_1",
|
| 381 |
+
"5A_elytes__1625_Zn+2_5_group_4_shell_45_0_1",
|
| 382 |
+
"5A_elytes__153_O4S-2_5_group_299_shell_1509_-4_1",
|
| 383 |
+
"5A_elytes__14_Li+_5_group_107_shell_891_-1_1",
|
| 384 |
+
"5A_elytes__1120_BF4-1_5_group_10_shell_81_-1_1",
|
| 385 |
+
"5A_elytes__220_Al+3_5_group_3_shell_37_-7_1",
|
| 386 |
+
"5A_elytes__232_C4H11NO_5_shell_40_0_1",
|
| 387 |
+
"5A_elytes__3031_Cr+2_5_group_23_shell_165_0_5",
|
| 388 |
+
"5A_elytes__1708_CH4O_5_shell_122_0_1",
|
| 389 |
+
"5A_elytes__2052_C6H15NO2_5_shell_46_0_1",
|
| 390 |
+
"5A_elytes__2812_Y+3_5_group_1_shell_6_0_1",
|
| 391 |
+
"5A_elytes__1022_Br-1_5_shell_314_4_1",
|
| 392 |
+
"5A_elytes__2603_C4F3H5O2_5_shell_180_0_1",
|
| 393 |
+
"5A_elytes__988_Hg+2_5_group_12_shell_14_-1_1",
|
| 394 |
+
"5A_elytes__255_Ca+2_5_group_1_shell_15_0_1",
|
| 395 |
+
"5A_elytes__1276_C2H6O2_5_shell_43_0_1",
|
| 396 |
+
"5A_elytes__1642_C6H5NO2_5_shell_3220_0_1",
|
| 397 |
+
"5A_elytes__1288_F2O2P-1_5_group_11_shell_89_-1_1",
|
| 398 |
+
"5A_elytes__3249_C4H6O3_5_shell_80_0_1",
|
| 399 |
+
"5A_elytes__8_H2O_5_shell_138_0_1",
|
| 400 |
+
"5A_elytes__347_C6H2O4-2_5_group_4_shell_46_0_5",
|
| 401 |
+
"5A_elytes__2794_NO3-1_5_group_5_shell_27_0_1",
|
| 402 |
+
"5A_elytes__1629_CH4N2O_5_shell_66_0_1",
|
| 403 |
+
"5A_elytes__2138_F-1_5_group_640_shell_5032_0_1",
|
| 404 |
+
"5A_elytes__2648_CH4N2O_5_shell_28_0_1",
|
| 405 |
+
"5A_elytes__1742_OV+2_5_group_6_shell_42_0_2",
|
| 406 |
+
"5A_elytes__2502_C4H11NO_5_shell_99_0_1",
|
| 407 |
+
"5A_elytes__3323_Zn+2_5_group_116_shell_436_1_1",
|
| 408 |
+
"5A_elytes__239_C2H3O2-1_5_group_274_shell_768_-2_1",
|
| 409 |
+
"5A_elytes__2969_Ba+2_5_group_14_shell_100_1_1",
|
| 410 |
+
"5A_elytes__3171_Mg+2_5_group_29_shell_83_0_1",
|
| 411 |
+
"5A_elytes__2205_Rb+_5_group_13_shell_91_0_1",
|
| 412 |
+
"5A_elytes__3265_F2O2P-1_5_group_33_shell_160_4_1",
|
| 413 |
+
"5A_elytes__2081_Be+2_5_group_10_shell_67_0_1",
|
| 414 |
+
"5A_elytes__1092_CH4O_5_shell_116_0_1",
|
| 415 |
+
"5A_elytes__835_H2O_5_shell_391_0_1",
|
| 416 |
+
"5A_elytes__430_I-1_5_group_23_shell_136_-1_1",
|
| 417 |
+
"5A_elytes__95_Mg+2_5_group_5_shell_59_1_1",
|
| 418 |
+
"5A_elytes__1503_BC4O8-1_5_group_106_shell_296_3_1",
|
| 419 |
+
"5A_elytes__1340_Fe+3_5_group_6_shell_56_2_11",
|
| 420 |
+
"5A_elytes__1083_CHO3-1_5_group_35_shell_84_1_1",
|
| 421 |
+
"5A_elytes__315_Ag+_5_group_15_shell_67_1_1",
|
| 422 |
+
"5A_elytes__1207_H2O_5_shell_157_0_1",
|
| 423 |
+
"5A_elytes__2808_C6FH5_5_shell_897_0_1",
|
| 424 |
+
"5A_elytes__2866_F2O2P-1_5_group_12_shell_82_0_1",
|
| 425 |
+
"5A_elytes__1823_Sr+2_5_group_1_shell_9_0_1",
|
| 426 |
+
"5A_elytes__203_C8H18N+_5_group_39_shell_304_-1_1",
|
| 427 |
+
"5A_elytes__3197_C2H6O2_5_shell_41_0_1",
|
| 428 |
+
"5A_elytes__2076_Sr+2_5_group_22_shell_120_1_1",
|
| 429 |
+
"5A_elytes__2660_Br-1_5_group_42_shell_90_1_1",
|
| 430 |
+
"5A_elytes__1745_Mg+2_5_group_20_shell_203_2_1",
|
| 431 |
+
"5A_elytes__2673_Y+3_5_group_15_shell_96_1_1",
|
| 432 |
+
"5A_elytes__325_C3FH3O3_5_shell_10_0_1",
|
| 433 |
+
"5A_elytes__97_C2H6O_5_shell_94_0_1",
|
| 434 |
+
"5A_elytes__774_Mn+2_5_group_85_shell_191_-2_11",
|
| 435 |
+
"5A_elytes__445_C4H11NO_5_shell_64_0_1",
|
| 436 |
+
"5A_elytes__2318_Ti+_5_group_1_shell_6_1_4",
|
| 437 |
+
"5A_elytes__282_Na+_5_group_15_shell_80_-1_1",
|
| 438 |
+
"5A_elytes__1104_C2H4O2-2_5_group_74_shell_166_1_1",
|
| 439 |
+
"5A_elytes__1944_CH4O_5_shell_38_0_1",
|
| 440 |
+
"5A_elytes__364_C2H6O_5_shell_0_0_1",
|
| 441 |
+
"5A_elytes__3731_Cl-1_5_group_28_shell_108_0_5",
|
| 442 |
+
"5A_elytes__3145_Cu+2_5_group_3_shell_15_1_2",
|
| 443 |
+
"5A_elytes__3685_C3H7NO_5_shell_384_0_1",
|
| 444 |
+
"5A_elytes__3173_F2NO4S2-1_5_group_0_shell_6_4_1",
|
| 445 |
+
"5A_elytes__1886_O4P-3_5_group_16_shell_40_-1_1",
|
| 446 |
+
"5A_elytes__1329_Ni+2_5_group_13_shell_115_1_3",
|
| 447 |
+
"5A_elytes__3029_C5H5N_5_shell_6_0_1",
|
| 448 |
+
"5A_elytes__1544_C6H15N_5_shell_55_0_1",
|
| 449 |
+
"5A_elytes__1029_Li+_5_group_4_shell_40_0_1",
|
| 450 |
+
"5A_elytes__180_K+_5_group_149_shell_1091_-2_1",
|
| 451 |
+
"5A_elytes__2661_NO3-1_5_group_9_shell_19_-1_1",
|
| 452 |
+
"5A_elytes__309_BF4-1_5_shell_2892_5_1",
|
| 453 |
+
"5A_elytes__296_CH3NO2_5_shell_427_0_1",
|
| 454 |
+
"5A_elytes__1006_CH4O_5_shell_365_0_1",
|
| 455 |
+
"5A_elytes__3345_C4H11NO_5_shell_12_0_1",
|
| 456 |
+
"5A_elytes__534_C4H7N_5_shell_3_0_1",
|
| 457 |
+
"5A_elytes__984_Ba+2_5_group_36_shell_95_0_1",
|
| 458 |
+
"5A_elytes__300_C9H19NO_5_shell_41_0_1",
|
| 459 |
+
"5A_elytes__1371_C2H3O2-1_5_group_114_shell_118_-1_1",
|
| 460 |
+
"5A_elytes__2758_C6H15NO2_5_shell_19_0_1",
|
| 461 |
+
"5A_elytes__1814_CH3O-1_5_group_45_shell_211_-1_1",
|
| 462 |
+
"5A_elytes__3210_CO3-2_5_group_5_shell_25_0_6",
|
| 463 |
+
"5A_elytes__1806_C4H11NO_5_shell_1044_0_1",
|
| 464 |
+
"5A_elytes__2182_Cs+_5_group_3_shell_8_0_1",
|
| 465 |
+
"5A_elytes__1022_CF3O3S-1_5_shell_384_1_1",
|
| 466 |
+
"5A_elytes__2930_CH4O_5_shell_959_0_1",
|
| 467 |
+
"5A_elytes__964_I-1_5_group_13_shell_88_-1_1",
|
| 468 |
+
"5A_elytes__2300_O4S-2_5_group_6_shell_60_-2_1",
|
| 469 |
+
"5A_elytes__2765_C3H8O_5_shell_2567_0_1",
|
| 470 |
+
"5A_elytes__2981_Mn+2_5_group_23_shell_132_0_6",
|
| 471 |
+
"5A_elytes__2647_In+3_5_group_5_shell_52_3_1",
|
| 472 |
+
"5A_elytes__572_C4F3H6O2-1_5_group_2_shell_21_-1_1",
|
| 473 |
+
"5A_elytes__1731_F2O2P-1_5_group_2_shell_23_-1_1",
|
| 474 |
+
"5A_elytes__82_H2O_5_shell_4_0_1",
|
| 475 |
+
"5A_elytes__272_C4H11NO_5_shell_140_0_1",
|
| 476 |
+
"5A_elytes__2409_Be+2_5_group_14_shell_45_-2_1",
|
| 477 |
+
"5A_elytes__1847_Ag+2_5_group_79_shell_178_0_2",
|
| 478 |
+
"5A_elytes__232_F2NO4S2-1_5_group_11_shell_102_0_1",
|
| 479 |
+
"5A_elytes__1717_C6H5NO2_5_shell_2274_0_1",
|
| 480 |
+
"5A_elytes__19_NO3-1_5_group_2_shell_22_-1_1",
|
| 481 |
+
"5A_elytes__3040_Br-1_5_shell_81_3_1",
|
| 482 |
+
"5A_elytes__2513_Cl-1_5_group_10_shell_80_-1_1",
|
| 483 |
+
"5A_elytes__3084_C4F3H6O2-1_5_group_0_shell_9_0_1",
|
| 484 |
+
"5A_elytes__396_I-1_5_group_2_shell_20_-1_1",
|
| 485 |
+
"5A_elytes__3110_Ag+2_5_group_13_shell_74_2_2",
|
| 486 |
+
"5A_elytes__2725_C4H11NO_5_shell_303_0_1",
|
| 487 |
+
"5A_elytes__1250_Cu+2_5_group_7_shell_54_2_2",
|
| 488 |
+
"5A_elytes__794_C4H6O2_5_shell_1869_0_1",
|
| 489 |
+
"5A_elytes__1022_Br-1_5_shell_453_4_1",
|
| 490 |
+
"5A_elytes__3500_NO3-1_5_group_19_shell_88_1_1",
|
| 491 |
+
"5A_elytes__2017_C2H5O-1_5_group_46_shell_105_-1_5",
|
| 492 |
+
"5A_elytes__3228_In+3_5_group_3_shell_7_-1_1",
|
| 493 |
+
"5A_elytes__1233_Y+3_5_group_88_shell_166_-1_1",
|
| 494 |
+
"5A_elytes__3476_CH3O-1_5_group_30_shell_82_-2_3",
|
| 495 |
+
"5A_elytes__720_C4H7N_5_shell_4044_0_1",
|
| 496 |
+
"5A_elytes__165_Zn+2_5_group_17_shell_166_1_1",
|
| 497 |
+
"5A_elytes__811_H2O_5_shell_71_0_1",
|
| 498 |
+
"5A_elytes__237_C9H19NO_5_shell_250_0_1",
|
| 499 |
+
"5A_elytes__3282_Co+2_5_group_30_shell_60_0_7",
|
| 500 |
+
"5A_elytes__543_C2Cl2H4_5_shell_1255_0_1",
|
| 501 |
+
"5A_elytes__94_C2H3N_5_shell_10_0_1",
|
| 502 |
+
"5A_elytes__1117_C4H6O2_5_shell_463_0_1",
|
| 503 |
+
"5A_elytes__2337_C3H7NO_5_shell_73_0_1",
|
| 504 |
+
"5A_elytes__1054_H2O_5_shell_2185_0_1",
|
| 505 |
+
"5A_elytes__2286_Li+_5_group_17_shell_107_1_1",
|
| 506 |
+
"5A_elytes__2798_C4H11NO_5_shell_132_0_1",
|
| 507 |
+
"5A_elytes__1729_C2F6NO4S2-1_5_group_13_shell_34_0_1",
|
| 508 |
+
"5A_elytes__217_K+_5_group_16_shell_140_1_1",
|
| 509 |
+
"5A_elytes__1508_Cs+_5_group_91_shell_206_-1_1",
|
| 510 |
+
"5A_elytes__2117_HO-1_5_group_7_shell_48_-1_5",
|
| 511 |
+
"5A_elytes__453_Ca+2_5_group_3_shell_35_3_1",
|
| 512 |
+
"5A_elytes__820_ClO4-1_5_group_50_shell_58_-1_1",
|
| 513 |
+
"5A_elytes__2625_C4H6O3_5_shell_1401_0_1",
|
| 514 |
+
"5A_elytes__1059_CH3NO2_5_shell_717_0_1",
|
| 515 |
+
"5A_elytes__1340_O4S-2_5_group_5_shell_45_0_11",
|
| 516 |
+
"5A_elytes__3425_O2V+_5_group_115_shell_166_0_1",
|
| 517 |
+
"5A_elytes__3205_C6H5NO2_5_shell_59_0_1"
|
| 518 |
+
],
|
| 519 |
+
"rel_path": [
|
| 520 |
+
"5A_elytes/852_C3H4O3_5_shell_1460_0_1",
|
| 521 |
+
"5A_elytes/1985_CH4O_5_shell_107_0_1",
|
| 522 |
+
"5A_elytes/1872_C3H6O3_5_shell_47_0_1",
|
| 523 |
+
"5A_elytes/828_Ca+2_5_group_15_shell_83_4_1",
|
| 524 |
+
"5A_elytes/1315_C2F6NO4S2-1_5_group_139_shell_872_-3_1",
|
| 525 |
+
"5A_elytes/1172_C6H5NO2_5_shell_839_0_1",
|
| 526 |
+
"5A_elytes/2024_C2H4O4S_5_shell_106_0_1",
|
| 527 |
+
"5A_elytes/3163_Sn+2_5_group_22_shell_117_1_1",
|
| 528 |
+
"5A_elytes/1314_Cs+_5_group_5_shell_45_2_1",
|
| 529 |
+
"5A_elytes/1598_C4H6O3_5_shell_2626_0_1",
|
| 530 |
+
"5A_elytes/2231_Mg+2_5_group_6_shell_28_1_2",
|
| 531 |
+
"5A_elytes/2729_O2V+_5_group_96_shell_130_0_1",
|
| 532 |
+
"5A_elytes/257_C6H15NO2_5_shell_336_0_1",
|
| 533 |
+
"5A_elytes/3009_Ag+_5_group_21_shell_50_0_1",
|
| 534 |
+
"5A_elytes/2536_Al+3_5_group_7_shell_57_0_1",
|
| 535 |
+
"5A_elytes/1567_Be+2_5_group_6_shell_49_0_1",
|
| 536 |
+
"5A_elytes/3463_C4H11NO_5_shell_28_0_1",
|
| 537 |
+
"5A_elytes/658_Br-1_5_group_194_shell_260_-1_2",
|
| 538 |
+
"5A_elytes/3188_K+_5_group_5_shell_29_-2_1",
|
| 539 |
+
"5A_elytes/891_Cl-1_5_group_4_shell_40_0_3",
|
| 540 |
+
"5A_elytes/1835_V+3_5_group_4_shell_12_0_3",
|
| 541 |
+
"5A_elytes/1916_Sn+2_5_group_2_shell_20_1_1",
|
| 542 |
+
"5A_elytes/2031_CHO3-1_5_group_1_shell_12_0_1",
|
| 543 |
+
"5A_elytes/3356_C2H5O-1_5_group_0_shell_0_-2_1",
|
| 544 |
+
"5A_elytes/1559_CH4O_5_shell_954_0_1",
|
| 545 |
+
"5A_elytes/1647_Tl+3_5_group_34_shell_142_0_1",
|
| 546 |
+
"5A_elytes/2489_Sr+2_5_group_1_shell_10_0_1",
|
| 547 |
+
"5A_elytes/295_CCl2H2_5_shell_495_0_1",
|
| 548 |
+
"5A_elytes/658_C2H6O_5_shell_1898_0_1",
|
| 549 |
+
"5A_elytes/3161_Cr+2_5_group_6_shell_54_0_5",
|
| 550 |
+
"5A_elytes/3210_Mn+2_5_group_150_shell_667_0_11",
|
| 551 |
+
"5A_elytes/2350_ClO4-1_5_group_56_shell_527_-4_1",
|
| 552 |
+
"5A_elytes/2337_Zn+2_5_group_7_shell_60_0_1",
|
| 553 |
+
"5A_elytes/1666_Tl+3_5_group_8_shell_55_-1_1",
|
| 554 |
+
"5A_elytes/522_F6P-1_5_group_7_shell_70_1_7",
|
| 555 |
+
"5A_elytes/416_C6H15O4P_5_shell_124_0_1",
|
| 556 |
+
"5A_elytes/3171_Mg+2_5_group_128_shell_287_0_1",
|
| 557 |
+
"5A_elytes/1814_CCl2H2_5_shell_98_0_1",
|
| 558 |
+
"5A_elytes/3164_C2H6O2_5_shell_346_0_1",
|
| 559 |
+
"5A_elytes/2854_Ni+2_5_group_4_shell_41_0_5",
|
| 560 |
+
"5A_elytes/3639_Br-1_5_group_2_shell_9_1_3",
|
| 561 |
+
"5A_elytes/3423_CH4N2O_5_shell_826_0_1",
|
| 562 |
+
"5A_elytes/118_C3H4O3_5_shell_708_0_1",
|
| 563 |
+
"5A_elytes/228_Cr+2_5_group_0_shell_6_1_5",
|
| 564 |
+
"5A_elytes/2896_C2H4O2-2_5_group_73_shell_113_-2_1",
|
| 565 |
+
"5A_elytes/1743_OV+2_5_group_1_shell_18_1_2",
|
| 566 |
+
"5A_elytes/2166_Cu+2_5_group_4_shell_25_0_2",
|
| 567 |
+
"5A_elytes/501_H3O+_5_group_49_shell_204_1_1",
|
| 568 |
+
"5A_elytes/2824_CH4O_5_shell_16_0_1",
|
| 569 |
+
"5A_elytes/1394_C4H6O2_5_shell_892_0_1",
|
| 570 |
+
"5A_elytes/2892_C4H11NO_5_shell_74_0_1",
|
| 571 |
+
"5A_elytes/3241_NO3-1_5_shell_104_0_1",
|
| 572 |
+
"5A_elytes/3458_Br-1_5_shell_489_4_1",
|
| 573 |
+
"5A_elytes/1989_Hf+4_5_group_4_shell_32_0_1",
|
| 574 |
+
"5A_elytes/176_Zn+2_5_group_7_shell_43_-2_1",
|
| 575 |
+
"5A_elytes/2161_F2NO4S2-1_5_group_107_shell_311_3_1",
|
| 576 |
+
"5A_elytes/2439_H2O_5_shell_80_0_1",
|
| 577 |
+
"5A_elytes/465_O4P-3_5_group_49_shell_183_4_3",
|
| 578 |
+
"5A_elytes/3279_Hf+4_5_group_15_shell_51_1_1",
|
| 579 |
+
"5A_elytes/1746_Mg+2_5_group_25_shell_244_0_1",
|
| 580 |
+
"5A_elytes/1876_Mg+2_5_group_6_shell_34_0_1",
|
| 581 |
+
"5A_elytes/531_Cu+2_5_group_7_shell_50_0_2",
|
| 582 |
+
"5A_elytes/3008_Cl-1_5_group_7_shell_55_-1_1",
|
| 583 |
+
"5A_elytes/1268_C3H7NO_5_shell_704_0_1",
|
| 584 |
+
"5A_elytes/1479_C3H7O-1_5_group_5_shell_50_0_4",
|
| 585 |
+
"5A_elytes/137_Ca+2_5_group_338_shell_2547_-2_1",
|
| 586 |
+
"5A_elytes/3243_NO3-1_5_shell_102_1_1",
|
| 587 |
+
"5A_elytes/3476_CH3O-1_5_group_25_shell_40_-2_3",
|
| 588 |
+
"5A_elytes/2865_H2O_5_shell_64_0_1",
|
| 589 |
+
"5A_elytes/1977_BH4-1_5_group_129_shell_294_-1_3",
|
| 590 |
+
"5A_elytes/48_C4H6O3_5_shell_33_0_1",
|
| 591 |
+
"5A_elytes/1380_Fe+2_5_group_44_shell_288_2_5",
|
| 592 |
+
"5A_elytes/49_C3H4O3_5_shell_627_0_1",
|
| 593 |
+
"5A_elytes/2861_C2H3O2-1_5_group_62_shell_463_0_3",
|
| 594 |
+
"5A_elytes/861_CH3O-1_5_group_40_shell_44_1_1",
|
| 595 |
+
"5A_elytes/2898_In+3_5_group_6_shell_16_1_1",
|
| 596 |
+
"5A_elytes/2111_C6H15NO2_5_shell_27_0_1",
|
| 597 |
+
"5A_elytes/2442_H2O_5_shell_185_0_1",
|
| 598 |
+
"5A_elytes/2111_C6H15NO2_5_shell_37_0_1",
|
| 599 |
+
"5A_elytes/2937_ClO4-1_5_group_114_shell_461_1_8",
|
| 600 |
+
"5A_elytes/979_Al+3_5_group_3_shell_12_3_1",
|
| 601 |
+
"5A_elytes/2177_CH4O_5_shell_2510_0_1",
|
| 602 |
+
"5A_elytes/2224_C4F3H6O2-1_5_group_8_shell_60_0_1",
|
| 603 |
+
"5A_elytes/1419_C3H8O_5_shell_126_0_1",
|
| 604 |
+
"5A_elytes/2764_AsF6-1_5_group_126_shell_151_-1_1",
|
| 605 |
+
"5A_elytes/966_I-1_5_group_37_shell_257_-1_1",
|
| 606 |
+
"5A_elytes/29_H2O_5_shell_110_0_1",
|
| 607 |
+
"5A_elytes/826_BF4-1_5_shell_464_3_1",
|
| 608 |
+
"5A_elytes/1598_C4H6O3_5_shell_4248_0_1",
|
| 609 |
+
"5A_elytes/1515_C2H6O_5_shell_16142_0_1",
|
| 610 |
+
"5A_elytes/3194_BF4-1_5_group_33_shell_203_1_1",
|
| 611 |
+
"5A_elytes/1671_O4P-3_5_group_8_shell_45_1_1",
|
| 612 |
+
"5A_elytes/1926_F2NO4S2-1_5_group_11_shell_80_0_3",
|
| 613 |
+
"5A_elytes/1728_O4S-2_5_group_13_shell_64_-2_2",
|
| 614 |
+
"5A_elytes/3276_C2H6O2_5_shell_126_0_1",
|
| 615 |
+
"5A_elytes/1185_C4H5N_5_shell_161_0_1",
|
| 616 |
+
"5A_elytes/2601_CHO3-1_5_group_67_shell_265_1_1",
|
| 617 |
+
"5A_elytes/103_C2F6NO4S2-1_5_group_31_shell_256_-1_1",
|
| 618 |
+
"5A_elytes/1715_Ba+2_5_group_13_shell_101_0_1",
|
| 619 |
+
"5A_elytes/1321_Fe+3_5_group_5_shell_47_1_11",
|
| 620 |
+
"5A_elytes/60_Na+_5_group_16_shell_113_-1_1",
|
| 621 |
+
"5A_elytes/806_Zr+4_5_group_2_shell_4_0_1",
|
| 622 |
+
"5A_elytes/1087_Hg+2_5_group_1_shell_5_1_1",
|
| 623 |
+
"5A_elytes/2528_H2O_5_shell_1622_0_1",
|
| 624 |
+
"5A_elytes/1791_C6H15NO2_5_shell_86_0_1",
|
| 625 |
+
"5A_elytes/2979_H2O_5_shell_5085_0_1",
|
| 626 |
+
"5A_elytes/1248_C4H11NO_5_shell_96_0_1",
|
| 627 |
+
"5A_elytes/3162_C6H15NO2_5_shell_271_0_1",
|
| 628 |
+
"5A_elytes/1691_Li+_5_group_30_shell_243_2_1",
|
| 629 |
+
"5A_elytes/2001_Hg+2_5_group_4_shell_42_0_1",
|
| 630 |
+
"5A_elytes/175_C6H11N2+_5_group_214_shell_1580_10_1",
|
| 631 |
+
"5A_elytes/1067_C8H20NO+_5_shell_0_3_1",
|
| 632 |
+
"5A_elytes/1090_CH4O_5_shell_113_0_1",
|
| 633 |
+
"5A_elytes/1528_Cu+_5_group_35_shell_85_0_6",
|
| 634 |
+
"5A_elytes/2265_CH4O_5_shell_893_0_1",
|
| 635 |
+
"5A_elytes/812_F6P-1_5_group_8_shell_78_-1_1",
|
| 636 |
+
"5A_elytes/1323_CH3NO2_5_shell_52_0_1",
|
| 637 |
+
"5A_elytes/46_C3H4O3_5_shell_705_0_1",
|
| 638 |
+
"5A_elytes/2317_Ti+_5_group_6_shell_49_1_4",
|
| 639 |
+
"5A_elytes/387_Zr+4_5_group_18_shell_110_0_1",
|
| 640 |
+
"5A_elytes/3397_Cu+_5_group_4_shell_42_1_1",
|
| 641 |
+
"5A_elytes/2716_C3H7NO_5_shell_131_0_1",
|
| 642 |
+
"5A_elytes/223_Al+3_5_group_26_shell_246_-5_1",
|
| 643 |
+
"5A_elytes/2423_Cr+3_5_group_3_shell_26_3_4",
|
| 644 |
+
"5A_elytes/2525_C3FH3O3_5_shell_402_0_1",
|
| 645 |
+
"5A_elytes/2410_Cs+_5_group_101_shell_362_-2_1",
|
| 646 |
+
"5A_elytes/3240_C3H8NO+_5_shell_2105_-1_1",
|
| 647 |
+
"5A_elytes/1436_Cd+2_5_group_19_shell_129_-1_1",
|
| 648 |
+
"5A_elytes/1861_Ni+2_5_group_2_shell_21_0_3",
|
| 649 |
+
"5A_elytes/3402_CH4N2O_5_shell_57_0_1",
|
| 650 |
+
"5A_elytes/2636_Pt+2_5_group_23_shell_86_-1_3",
|
| 651 |
+
"5A_elytes/304_H2O_5_shell_924_0_1",
|
| 652 |
+
"5A_elytes/301_C2H5O-1_5_group_10_shell_50_-1_1",
|
| 653 |
+
"5A_elytes/133_H2O_5_shell_109_0_1",
|
| 654 |
+
"5A_elytes/1529_C9H19NO_5_shell_128_0_1",
|
| 655 |
+
"5A_elytes/2485_Mg+2_5_group_5_shell_43_1_1",
|
| 656 |
+
"5A_elytes/781_AsF6-1_5_group_30_shell_50_-1_1",
|
| 657 |
+
"5A_elytes/1087_ClO4-1_5_group_3_shell_28_-1_1",
|
| 658 |
+
"5A_elytes/524_V+2_5_group_9_shell_75_-1_4",
|
| 659 |
+
"5A_elytes/1364_Mn+2_5_group_75_shell_238_0_11",
|
| 660 |
+
"5A_elytes/899_F6P-1_5_group_10_shell_87_-1_1",
|
| 661 |
+
"5A_elytes/1303_V+2_5_group_4_shell_35_0_4",
|
| 662 |
+
"5A_elytes/232_C4H11NO_5_shell_7_0_1",
|
| 663 |
+
"5A_elytes/2178_Pt+2_5_group_11_shell_25_1_5",
|
| 664 |
+
"5A_elytes/2791_C4H11NO_5_shell_85_0_1",
|
| 665 |
+
"5A_elytes/2362_H2O_5_shell_148_0_1",
|
| 666 |
+
"5A_elytes/1113_C4H11NO_5_shell_1194_0_1",
|
| 667 |
+
"5A_elytes/1608_C2H3N_5_shell_1119_0_1",
|
| 668 |
+
"5A_elytes/3076_C2H6O_5_shell_306_0_1",
|
| 669 |
+
"5A_elytes/809_Ag+2_5_group_1_shell_17_-1_2",
|
| 670 |
+
"5A_elytes/884_Al+3_5_group_5_shell_25_-5_1",
|
| 671 |
+
"5A_elytes/41_Li+_5_group_73_shell_680_-4_1",
|
| 672 |
+
"5A_elytes/215_K+_5_group_48_shell_423_1_1",
|
| 673 |
+
"5A_elytes/3475_C6H5NO2_5_shell_44_0_1",
|
| 674 |
+
"5A_elytes/1479_V+2_5_group_9_shell_74_0_4",
|
| 675 |
+
"5A_elytes/2909_Sn+2_5_group_7_shell_32_1_1",
|
| 676 |
+
"5A_elytes/1726_C6H5NO2_5_shell_55_0_1",
|
| 677 |
+
"5A_elytes/535_Mn+2_5_group_0_shell_0_-1_6",
|
| 678 |
+
"5A_elytes/2510_HO-1_5_group_5_shell_47_0_5",
|
| 679 |
+
"5A_elytes/2732_Mg+2_5_group_5_shell_45_-1_1",
|
| 680 |
+
"5A_elytes/2714_K+_5_group_268_shell_790_-3_7",
|
| 681 |
+
"5A_elytes/618_Pb+2_5_group_6_shell_20_0_1",
|
| 682 |
+
"5A_elytes/1414_F-1_5_group_8_shell_18_0_5",
|
| 683 |
+
"5A_elytes/1860_CH3NO2_5_shell_193_0_1",
|
| 684 |
+
"5A_elytes/867_C2H3O2-1_5_group_127_shell_138_2_1",
|
| 685 |
+
"5A_elytes/452_BF4-1_5_group_16_shell_139_1_1",
|
| 686 |
+
"5A_elytes/3153_F6P-1_5_group_8_shell_43_0_4",
|
| 687 |
+
"5A_elytes/344_CH4N2O_5_shell_1153_0_1",
|
| 688 |
+
"5A_elytes/3438_C2H5O-1_5_group_55_shell_190_0_6",
|
| 689 |
+
"5A_elytes/2654_Mg+2_5_group_8_shell_62_0_1",
|
| 690 |
+
"5A_elytes/2228_F2NO4S2-1_5_group_147_shell_463_-2_8",
|
| 691 |
+
"5A_elytes/1112_C4H11NO_5_shell_1719_0_1",
|
| 692 |
+
"5A_elytes/3007_Al+3_5_group_7_shell_57_3_1",
|
| 693 |
+
"5A_elytes/787_C9H20N+_5_group_58_shell_59_1_1",
|
| 694 |
+
"5A_elytes/2451_Ag+_5_group_3_shell_20_1_1",
|
| 695 |
+
"5A_elytes/2339_O4S-2_5_group_14_shell_108_0_1",
|
| 696 |
+
"5A_elytes/2419_K+_5_group_38_shell_317_1_1",
|
| 697 |
+
"5A_elytes/3352_Ca+2_5_group_26_shell_125_1_1",
|
| 698 |
+
"5A_elytes/1309_Ni+2_5_group_8_shell_70_-1_3",
|
| 699 |
+
"5A_elytes/2654_C2Cl2H4_5_shell_4_0_1",
|
| 700 |
+
"5A_elytes/2050_C9H19NO_5_shell_648_0_1",
|
| 701 |
+
"5A_elytes/556_CH4N2O_5_shell_5490_0_1",
|
| 702 |
+
"5A_elytes/203_K+_5_group_1_shell_18_1_1",
|
| 703 |
+
"5A_elytes/2380_CH4O_5_shell_881_0_1",
|
| 704 |
+
"5A_elytes/1300_K+_5_group_104_shell_277_-2_1",
|
| 705 |
+
"5A_elytes/3116_F-1_5_group_24_shell_44_0_1",
|
| 706 |
+
"5A_elytes/337_Y+3_5_group_4_shell_23_0_1",
|
| 707 |
+
"5A_elytes/2718_Cs+_5_group_36_shell_181_1_1",
|
| 708 |
+
"5A_elytes/2983_In+3_5_group_19_shell_129_0_1",
|
| 709 |
+
"5A_elytes/25_C4H7N_5_shell_161_0_1",
|
| 710 |
+
"5A_elytes/2530_Cd+2_5_group_16_shell_69_0_1",
|
| 711 |
+
"5A_elytes/1302_C4H5N_5_shell_675_0_1",
|
| 712 |
+
"5A_elytes/2357_H2O_5_shell_138_0_1",
|
| 713 |
+
"5A_elytes/1558_CH4O_5_shell_187_0_1",
|
| 714 |
+
"5A_elytes/2555_Cd+2_5_group_4_shell_18_-1_1",
|
| 715 |
+
"5A_elytes/1445_C4H11NO_5_shell_14_0_1",
|
| 716 |
+
"5A_elytes/1149_I-1_5_group_147_shell_503_-1_1",
|
| 717 |
+
"5A_elytes/41_Li+_5_group_50_shell_486_-1_1",
|
| 718 |
+
"5A_elytes/2834_CH4O_5_shell_164_0_1",
|
| 719 |
+
"5A_elytes/3485_C2H4O4S_5_shell_3473_0_1",
|
| 720 |
+
"5A_elytes/215_H2O_5_shell_9_0_1",
|
| 721 |
+
"5A_elytes/2909_Sn+2_5_group_1_shell_1_-1_1",
|
| 722 |
+
"5A_elytes/2678_Br-1_5_group_0_shell_1_-1_1",
|
| 723 |
+
"5A_elytes/30_H2O_5_shell_53_0_1",
|
| 724 |
+
"5A_elytes/50_Na+_5_group_184_shell_1253_0_1",
|
| 725 |
+
"5A_elytes/1122_BF4-1_5_group_36_shell_134_0_1",
|
| 726 |
+
"5A_elytes/3559_C2H4O4S_5_shell_136_0_1",
|
| 727 |
+
"5A_elytes/3343_CH4N2O_5_shell_1101_0_1",
|
| 728 |
+
"5A_elytes/2180_BH4-1_5_group_5_shell_35_0_1",
|
| 729 |
+
"5A_elytes/314_Cl-1_5_group_7_shell_32_0_1",
|
| 730 |
+
"5A_elytes/947_CH4N2O_5_shell_57_0_1",
|
| 731 |
+
"5A_elytes/3008_H2O_5_shell_123_0_1",
|
| 732 |
+
"5A_elytes/907_C3H8O_5_shell_561_0_1",
|
| 733 |
+
"5A_elytes/1754_C2H5O-1_5_group_12_shell_57_-1_1",
|
| 734 |
+
"5A_elytes/447_Cs+_5_group_3_shell_24_1_1",
|
| 735 |
+
"5A_elytes/3514_C2H6O2_5_shell_555_0_1",
|
| 736 |
+
"5A_elytes/1625_Zn+2_5_group_4_shell_45_0_1",
|
| 737 |
+
"5A_elytes/153_O4S-2_5_group_299_shell_1509_-4_1",
|
| 738 |
+
"5A_elytes/14_Li+_5_group_107_shell_891_-1_1",
|
| 739 |
+
"5A_elytes/1120_BF4-1_5_group_10_shell_81_-1_1",
|
| 740 |
+
"5A_elytes/220_Al+3_5_group_3_shell_37_-7_1",
|
| 741 |
+
"5A_elytes/232_C4H11NO_5_shell_40_0_1",
|
| 742 |
+
"5A_elytes/3031_Cr+2_5_group_23_shell_165_0_5",
|
| 743 |
+
"5A_elytes/1708_CH4O_5_shell_122_0_1",
|
| 744 |
+
"5A_elytes/2052_C6H15NO2_5_shell_46_0_1",
|
| 745 |
+
"5A_elytes/2812_Y+3_5_group_1_shell_6_0_1",
|
| 746 |
+
"5A_elytes/1022_Br-1_5_shell_314_4_1",
|
| 747 |
+
"5A_elytes/2603_C4F3H5O2_5_shell_180_0_1",
|
| 748 |
+
"5A_elytes/988_Hg+2_5_group_12_shell_14_-1_1",
|
| 749 |
+
"5A_elytes/255_Ca+2_5_group_1_shell_15_0_1",
|
| 750 |
+
"5A_elytes/1276_C2H6O2_5_shell_43_0_1",
|
| 751 |
+
"5A_elytes/1642_C6H5NO2_5_shell_3220_0_1",
|
| 752 |
+
"5A_elytes/1288_F2O2P-1_5_group_11_shell_89_-1_1",
|
| 753 |
+
"5A_elytes/3249_C4H6O3_5_shell_80_0_1",
|
| 754 |
+
"5A_elytes/8_H2O_5_shell_138_0_1",
|
| 755 |
+
"5A_elytes/347_C6H2O4-2_5_group_4_shell_46_0_5",
|
| 756 |
+
"5A_elytes/2794_NO3-1_5_group_5_shell_27_0_1",
|
| 757 |
+
"5A_elytes/1629_CH4N2O_5_shell_66_0_1",
|
| 758 |
+
"5A_elytes/2138_F-1_5_group_640_shell_5032_0_1",
|
| 759 |
+
"5A_elytes/2648_CH4N2O_5_shell_28_0_1",
|
| 760 |
+
"5A_elytes/1742_OV+2_5_group_6_shell_42_0_2",
|
| 761 |
+
"5A_elytes/2502_C4H11NO_5_shell_99_0_1",
|
| 762 |
+
"5A_elytes/3323_Zn+2_5_group_116_shell_436_1_1",
|
| 763 |
+
"5A_elytes/239_C2H3O2-1_5_group_274_shell_768_-2_1",
|
| 764 |
+
"5A_elytes/2969_Ba+2_5_group_14_shell_100_1_1",
|
| 765 |
+
"5A_elytes/3171_Mg+2_5_group_29_shell_83_0_1",
|
| 766 |
+
"5A_elytes/2205_Rb+_5_group_13_shell_91_0_1",
|
| 767 |
+
"5A_elytes/3265_F2O2P-1_5_group_33_shell_160_4_1",
|
| 768 |
+
"5A_elytes/2081_Be+2_5_group_10_shell_67_0_1",
|
| 769 |
+
"5A_elytes/1092_CH4O_5_shell_116_0_1",
|
| 770 |
+
"5A_elytes/835_H2O_5_shell_391_0_1",
|
| 771 |
+
"5A_elytes/430_I-1_5_group_23_shell_136_-1_1",
|
| 772 |
+
"5A_elytes/95_Mg+2_5_group_5_shell_59_1_1",
|
| 773 |
+
"5A_elytes/1503_BC4O8-1_5_group_106_shell_296_3_1",
|
| 774 |
+
"5A_elytes/1340_Fe+3_5_group_6_shell_56_2_11",
|
| 775 |
+
"5A_elytes/1083_CHO3-1_5_group_35_shell_84_1_1",
|
| 776 |
+
"5A_elytes/315_Ag+_5_group_15_shell_67_1_1",
|
| 777 |
+
"5A_elytes/1207_H2O_5_shell_157_0_1",
|
| 778 |
+
"5A_elytes/2808_C6FH5_5_shell_897_0_1",
|
| 779 |
+
"5A_elytes/2866_F2O2P-1_5_group_12_shell_82_0_1",
|
| 780 |
+
"5A_elytes/1823_Sr+2_5_group_1_shell_9_0_1",
|
| 781 |
+
"5A_elytes/203_C8H18N+_5_group_39_shell_304_-1_1",
|
| 782 |
+
"5A_elytes/3197_C2H6O2_5_shell_41_0_1",
|
| 783 |
+
"5A_elytes/2076_Sr+2_5_group_22_shell_120_1_1",
|
| 784 |
+
"5A_elytes/2660_Br-1_5_group_42_shell_90_1_1",
|
| 785 |
+
"5A_elytes/1745_Mg+2_5_group_20_shell_203_2_1",
|
| 786 |
+
"5A_elytes/2673_Y+3_5_group_15_shell_96_1_1",
|
| 787 |
+
"5A_elytes/325_C3FH3O3_5_shell_10_0_1",
|
| 788 |
+
"5A_elytes/97_C2H6O_5_shell_94_0_1",
|
| 789 |
+
"5A_elytes/774_Mn+2_5_group_85_shell_191_-2_11",
|
| 790 |
+
"5A_elytes/445_C4H11NO_5_shell_64_0_1",
|
| 791 |
+
"5A_elytes/2318_Ti+_5_group_1_shell_6_1_4",
|
| 792 |
+
"5A_elytes/282_Na+_5_group_15_shell_80_-1_1",
|
| 793 |
+
"5A_elytes/1104_C2H4O2-2_5_group_74_shell_166_1_1",
|
| 794 |
+
"5A_elytes/1944_CH4O_5_shell_38_0_1",
|
| 795 |
+
"5A_elytes/364_C2H6O_5_shell_0_0_1",
|
| 796 |
+
"5A_elytes/3731_Cl-1_5_group_28_shell_108_0_5",
|
| 797 |
+
"5A_elytes/3145_Cu+2_5_group_3_shell_15_1_2",
|
| 798 |
+
"5A_elytes/3685_C3H7NO_5_shell_384_0_1",
|
| 799 |
+
"5A_elytes/3173_F2NO4S2-1_5_group_0_shell_6_4_1",
|
| 800 |
+
"5A_elytes/1886_O4P-3_5_group_16_shell_40_-1_1",
|
| 801 |
+
"5A_elytes/1329_Ni+2_5_group_13_shell_115_1_3",
|
| 802 |
+
"5A_elytes/3029_C5H5N_5_shell_6_0_1",
|
| 803 |
+
"5A_elytes/1544_C6H15N_5_shell_55_0_1",
|
| 804 |
+
"5A_elytes/1029_Li+_5_group_4_shell_40_0_1",
|
| 805 |
+
"5A_elytes/180_K+_5_group_149_shell_1091_-2_1",
|
| 806 |
+
"5A_elytes/2661_NO3-1_5_group_9_shell_19_-1_1",
|
| 807 |
+
"5A_elytes/309_BF4-1_5_shell_2892_5_1",
|
| 808 |
+
"5A_elytes/296_CH3NO2_5_shell_427_0_1",
|
| 809 |
+
"5A_elytes/1006_CH4O_5_shell_365_0_1",
|
| 810 |
+
"5A_elytes/3345_C4H11NO_5_shell_12_0_1",
|
| 811 |
+
"5A_elytes/534_C4H7N_5_shell_3_0_1",
|
| 812 |
+
"5A_elytes/984_Ba+2_5_group_36_shell_95_0_1",
|
| 813 |
+
"5A_elytes/300_C9H19NO_5_shell_41_0_1",
|
| 814 |
+
"5A_elytes/1371_C2H3O2-1_5_group_114_shell_118_-1_1",
|
| 815 |
+
"5A_elytes/2758_C6H15NO2_5_shell_19_0_1",
|
| 816 |
+
"5A_elytes/1814_CH3O-1_5_group_45_shell_211_-1_1",
|
| 817 |
+
"5A_elytes/3210_CO3-2_5_group_5_shell_25_0_6",
|
| 818 |
+
"5A_elytes/1806_C4H11NO_5_shell_1044_0_1",
|
| 819 |
+
"5A_elytes/2182_Cs+_5_group_3_shell_8_0_1",
|
| 820 |
+
"5A_elytes/1022_CF3O3S-1_5_shell_384_1_1",
|
| 821 |
+
"5A_elytes/2930_CH4O_5_shell_959_0_1",
|
| 822 |
+
"5A_elytes/964_I-1_5_group_13_shell_88_-1_1",
|
| 823 |
+
"5A_elytes/2300_O4S-2_5_group_6_shell_60_-2_1",
|
| 824 |
+
"5A_elytes/2765_C3H8O_5_shell_2567_0_1",
|
| 825 |
+
"5A_elytes/2981_Mn+2_5_group_23_shell_132_0_6",
|
| 826 |
+
"5A_elytes/2647_In+3_5_group_5_shell_52_3_1",
|
| 827 |
+
"5A_elytes/572_C4F3H6O2-1_5_group_2_shell_21_-1_1",
|
| 828 |
+
"5A_elytes/1731_F2O2P-1_5_group_2_shell_23_-1_1",
|
| 829 |
+
"5A_elytes/82_H2O_5_shell_4_0_1",
|
| 830 |
+
"5A_elytes/272_C4H11NO_5_shell_140_0_1",
|
| 831 |
+
"5A_elytes/2409_Be+2_5_group_14_shell_45_-2_1",
|
| 832 |
+
"5A_elytes/1847_Ag+2_5_group_79_shell_178_0_2",
|
| 833 |
+
"5A_elytes/232_F2NO4S2-1_5_group_11_shell_102_0_1",
|
| 834 |
+
"5A_elytes/1717_C6H5NO2_5_shell_2274_0_1",
|
| 835 |
+
"5A_elytes/19_NO3-1_5_group_2_shell_22_-1_1",
|
| 836 |
+
"5A_elytes/3040_Br-1_5_shell_81_3_1",
|
| 837 |
+
"5A_elytes/2513_Cl-1_5_group_10_shell_80_-1_1",
|
| 838 |
+
"5A_elytes/3084_C4F3H6O2-1_5_group_0_shell_9_0_1",
|
| 839 |
+
"5A_elytes/396_I-1_5_group_2_shell_20_-1_1",
|
| 840 |
+
"5A_elytes/3110_Ag+2_5_group_13_shell_74_2_2",
|
| 841 |
+
"5A_elytes/2725_C4H11NO_5_shell_303_0_1",
|
| 842 |
+
"5A_elytes/1250_Cu+2_5_group_7_shell_54_2_2",
|
| 843 |
+
"5A_elytes/794_C4H6O2_5_shell_1869_0_1",
|
| 844 |
+
"5A_elytes/1022_Br-1_5_shell_453_4_1",
|
| 845 |
+
"5A_elytes/3500_NO3-1_5_group_19_shell_88_1_1",
|
| 846 |
+
"5A_elytes/2017_C2H5O-1_5_group_46_shell_105_-1_5",
|
| 847 |
+
"5A_elytes/3228_In+3_5_group_3_shell_7_-1_1",
|
| 848 |
+
"5A_elytes/1233_Y+3_5_group_88_shell_166_-1_1",
|
| 849 |
+
"5A_elytes/3476_CH3O-1_5_group_30_shell_82_-2_3",
|
| 850 |
+
"5A_elytes/720_C4H7N_5_shell_4044_0_1",
|
| 851 |
+
"5A_elytes/165_Zn+2_5_group_17_shell_166_1_1",
|
| 852 |
+
"5A_elytes/811_H2O_5_shell_71_0_1",
|
| 853 |
+
"5A_elytes/237_C9H19NO_5_shell_250_0_1",
|
| 854 |
+
"5A_elytes/3282_Co+2_5_group_30_shell_60_0_7",
|
| 855 |
+
"5A_elytes/543_C2Cl2H4_5_shell_1255_0_1",
|
| 856 |
+
"5A_elytes/94_C2H3N_5_shell_10_0_1",
|
| 857 |
+
"5A_elytes/1117_C4H6O2_5_shell_463_0_1",
|
| 858 |
+
"5A_elytes/2337_C3H7NO_5_shell_73_0_1",
|
| 859 |
+
"5A_elytes/1054_H2O_5_shell_2185_0_1",
|
| 860 |
+
"5A_elytes/2286_Li+_5_group_17_shell_107_1_1",
|
| 861 |
+
"5A_elytes/2798_C4H11NO_5_shell_132_0_1",
|
| 862 |
+
"5A_elytes/1729_C2F6NO4S2-1_5_group_13_shell_34_0_1",
|
| 863 |
+
"5A_elytes/217_K+_5_group_16_shell_140_1_1",
|
| 864 |
+
"5A_elytes/1508_Cs+_5_group_91_shell_206_-1_1",
|
| 865 |
+
"5A_elytes/2117_HO-1_5_group_7_shell_48_-1_5",
|
| 866 |
+
"5A_elytes/453_Ca+2_5_group_3_shell_35_3_1",
|
| 867 |
+
"5A_elytes/820_ClO4-1_5_group_50_shell_58_-1_1",
|
| 868 |
+
"5A_elytes/2625_C4H6O3_5_shell_1401_0_1",
|
| 869 |
+
"5A_elytes/1059_CH3NO2_5_shell_717_0_1",
|
| 870 |
+
"5A_elytes/1340_O4S-2_5_group_5_shell_45_0_11",
|
| 871 |
+
"5A_elytes/3425_O2V+_5_group_115_shell_166_0_1",
|
| 872 |
+
"5A_elytes/3205_C6H5NO2_5_shell_59_0_1"
|
| 873 |
+
],
|
| 874 |
+
"hftyp": [
|
| 875 |
+
"RHF",
|
| 876 |
+
"RHF",
|
| 877 |
+
"RHF",
|
| 878 |
+
"RHF",
|
| 879 |
+
"RHF",
|
| 880 |
+
"RHF",
|
| 881 |
+
"RHF",
|
| 882 |
+
"RHF",
|
| 883 |
+
"RHF",
|
| 884 |
+
"RHF",
|
| 885 |
+
"UHF",
|
| 886 |
+
"RHF",
|
| 887 |
+
"RHF",
|
| 888 |
+
"RHF",
|
| 889 |
+
"RHF",
|
| 890 |
+
"RHF",
|
| 891 |
+
"RHF",
|
| 892 |
+
"UHF",
|
| 893 |
+
"RHF",
|
| 894 |
+
"UHF",
|
| 895 |
+
"UHF",
|
| 896 |
+
"RHF",
|
| 897 |
+
"RHF",
|
| 898 |
+
"RHF",
|
| 899 |
+
"RHF",
|
| 900 |
+
"RHF",
|
| 901 |
+
"RHF",
|
| 902 |
+
"RHF",
|
| 903 |
+
"RHF",
|
| 904 |
+
"UHF",
|
| 905 |
+
"UHF",
|
| 906 |
+
"RHF",
|
| 907 |
+
"RHF",
|
| 908 |
+
"RHF",
|
| 909 |
+
"UHF",
|
| 910 |
+
"RHF",
|
| 911 |
+
"RHF",
|
| 912 |
+
"RHF",
|
| 913 |
+
"RHF",
|
| 914 |
+
"UHF",
|
| 915 |
+
"UHF",
|
| 916 |
+
"RHF",
|
| 917 |
+
"RHF",
|
| 918 |
+
"UHF",
|
| 919 |
+
"RHF",
|
| 920 |
+
"UHF",
|
| 921 |
+
"UHF",
|
| 922 |
+
"RHF",
|
| 923 |
+
"RHF",
|
| 924 |
+
"RHF",
|
| 925 |
+
"RHF",
|
| 926 |
+
"RHF",
|
| 927 |
+
"RHF",
|
| 928 |
+
"RHF",
|
| 929 |
+
"RHF",
|
| 930 |
+
"RHF",
|
| 931 |
+
"RHF",
|
| 932 |
+
"UHF",
|
| 933 |
+
"RHF",
|
| 934 |
+
"RHF",
|
| 935 |
+
"RHF",
|
| 936 |
+
"UHF",
|
| 937 |
+
"RHF",
|
| 938 |
+
"RHF",
|
| 939 |
+
"UHF",
|
| 940 |
+
"RHF",
|
| 941 |
+
"RHF",
|
| 942 |
+
"UHF",
|
| 943 |
+
"RHF",
|
| 944 |
+
"UHF",
|
| 945 |
+
"RHF",
|
| 946 |
+
"UHF",
|
| 947 |
+
"RHF",
|
| 948 |
+
"UHF",
|
| 949 |
+
"RHF",
|
| 950 |
+
"RHF",
|
| 951 |
+
"RHF",
|
| 952 |
+
"RHF",
|
| 953 |
+
"RHF",
|
| 954 |
+
"UHF",
|
| 955 |
+
"RHF",
|
| 956 |
+
"RHF",
|
| 957 |
+
"RHF",
|
| 958 |
+
"RHF",
|
| 959 |
+
"RHF",
|
| 960 |
+
"RHF",
|
| 961 |
+
"RHF",
|
| 962 |
+
"RHF",
|
| 963 |
+
"RHF",
|
| 964 |
+
"RHF",
|
| 965 |
+
"RHF",
|
| 966 |
+
"RHF",
|
| 967 |
+
"UHF",
|
| 968 |
+
"UHF",
|
| 969 |
+
"RHF",
|
| 970 |
+
"RHF",
|
| 971 |
+
"RHF",
|
| 972 |
+
"RHF",
|
| 973 |
+
"RHF",
|
| 974 |
+
"UHF",
|
| 975 |
+
"RHF",
|
| 976 |
+
"RHF",
|
| 977 |
+
"RHF",
|
| 978 |
+
"RHF",
|
| 979 |
+
"RHF",
|
| 980 |
+
"RHF",
|
| 981 |
+
"RHF",
|
| 982 |
+
"RHF",
|
| 983 |
+
"RHF",
|
| 984 |
+
"RHF",
|
| 985 |
+
"RHF",
|
| 986 |
+
"RHF",
|
| 987 |
+
"RHF",
|
| 988 |
+
"UHF",
|
| 989 |
+
"RHF",
|
| 990 |
+
"RHF",
|
| 991 |
+
"RHF",
|
| 992 |
+
"RHF",
|
| 993 |
+
"UHF",
|
| 994 |
+
"RHF",
|
| 995 |
+
"RHF",
|
| 996 |
+
"RHF",
|
| 997 |
+
"RHF",
|
| 998 |
+
"UHF",
|
| 999 |
+
"RHF",
|
| 1000 |
+
"RHF",
|
| 1001 |
+
"RHF",
|
| 1002 |
+
"RHF",
|
| 1003 |
+
"UHF",
|
| 1004 |
+
"RHF",
|
| 1005 |
+
"UHF",
|
| 1006 |
+
"RHF",
|
| 1007 |
+
"RHF",
|
| 1008 |
+
"RHF",
|
| 1009 |
+
"RHF",
|
| 1010 |
+
"RHF",
|
| 1011 |
+
"RHF",
|
| 1012 |
+
"RHF",
|
| 1013 |
+
"UHF",
|
| 1014 |
+
"UHF",
|
| 1015 |
+
"RHF",
|
| 1016 |
+
"UHF",
|
| 1017 |
+
"RHF",
|
| 1018 |
+
"UHF",
|
| 1019 |
+
"RHF",
|
| 1020 |
+
"RHF",
|
| 1021 |
+
"RHF",
|
| 1022 |
+
"RHF",
|
| 1023 |
+
"RHF",
|
| 1024 |
+
"UHF",
|
| 1025 |
+
"RHF",
|
| 1026 |
+
"RHF",
|
| 1027 |
+
"RHF",
|
| 1028 |
+
"RHF",
|
| 1029 |
+
"UHF",
|
| 1030 |
+
"RHF",
|
| 1031 |
+
"RHF",
|
| 1032 |
+
"UHF",
|
| 1033 |
+
"UHF",
|
| 1034 |
+
"RHF",
|
| 1035 |
+
"UHF",
|
| 1036 |
+
"RHF",
|
| 1037 |
+
"UHF",
|
| 1038 |
+
"RHF",
|
| 1039 |
+
"RHF",
|
| 1040 |
+
"RHF",
|
| 1041 |
+
"UHF",
|
| 1042 |
+
"RHF",
|
| 1043 |
+
"UHF",
|
| 1044 |
+
"RHF",
|
| 1045 |
+
"UHF",
|
| 1046 |
+
"RHF",
|
| 1047 |
+
"RHF",
|
| 1048 |
+
"RHF",
|
| 1049 |
+
"RHF",
|
| 1050 |
+
"RHF",
|
| 1051 |
+
"RHF",
|
| 1052 |
+
"RHF",
|
| 1053 |
+
"UHF",
|
| 1054 |
+
"RHF",
|
| 1055 |
+
"RHF",
|
| 1056 |
+
"RHF",
|
| 1057 |
+
"RHF",
|
| 1058 |
+
"RHF",
|
| 1059 |
+
"RHF",
|
| 1060 |
+
"RHF",
|
| 1061 |
+
"RHF",
|
| 1062 |
+
"RHF",
|
| 1063 |
+
"RHF",
|
| 1064 |
+
"RHF",
|
| 1065 |
+
"RHF",
|
| 1066 |
+
"RHF",
|
| 1067 |
+
"RHF",
|
| 1068 |
+
"RHF",
|
| 1069 |
+
"RHF",
|
| 1070 |
+
"RHF",
|
| 1071 |
+
"RHF",
|
| 1072 |
+
"RHF",
|
| 1073 |
+
"RHF",
|
| 1074 |
+
"RHF",
|
| 1075 |
+
"RHF",
|
| 1076 |
+
"RHF",
|
| 1077 |
+
"RHF",
|
| 1078 |
+
"RHF",
|
| 1079 |
+
"RHF",
|
| 1080 |
+
"RHF",
|
| 1081 |
+
"RHF",
|
| 1082 |
+
"RHF",
|
| 1083 |
+
"RHF",
|
| 1084 |
+
"RHF",
|
| 1085 |
+
"RHF",
|
| 1086 |
+
"RHF",
|
| 1087 |
+
"RHF",
|
| 1088 |
+
"RHF",
|
| 1089 |
+
"RHF",
|
| 1090 |
+
"RHF",
|
| 1091 |
+
"RHF",
|
| 1092 |
+
"RHF",
|
| 1093 |
+
"RHF",
|
| 1094 |
+
"RHF",
|
| 1095 |
+
"RHF",
|
| 1096 |
+
"RHF",
|
| 1097 |
+
"UHF",
|
| 1098 |
+
"RHF",
|
| 1099 |
+
"RHF",
|
| 1100 |
+
"RHF",
|
| 1101 |
+
"RHF",
|
| 1102 |
+
"RHF",
|
| 1103 |
+
"RHF",
|
| 1104 |
+
"RHF",
|
| 1105 |
+
"RHF",
|
| 1106 |
+
"RHF",
|
| 1107 |
+
"RHF",
|
| 1108 |
+
"RHF",
|
| 1109 |
+
"RHF",
|
| 1110 |
+
"UHF",
|
| 1111 |
+
"RHF",
|
| 1112 |
+
"RHF",
|
| 1113 |
+
"RHF",
|
| 1114 |
+
"RHF",
|
| 1115 |
+
"UHF",
|
| 1116 |
+
"RHF",
|
| 1117 |
+
"RHF",
|
| 1118 |
+
"RHF",
|
| 1119 |
+
"RHF",
|
| 1120 |
+
"RHF",
|
| 1121 |
+
"RHF",
|
| 1122 |
+
"RHF",
|
| 1123 |
+
"RHF",
|
| 1124 |
+
"RHF",
|
| 1125 |
+
"RHF",
|
| 1126 |
+
"RHF",
|
| 1127 |
+
"RHF",
|
| 1128 |
+
"RHF",
|
| 1129 |
+
"UHF",
|
| 1130 |
+
"RHF",
|
| 1131 |
+
"RHF",
|
| 1132 |
+
"RHF",
|
| 1133 |
+
"RHF",
|
| 1134 |
+
"RHF",
|
| 1135 |
+
"RHF",
|
| 1136 |
+
"RHF",
|
| 1137 |
+
"RHF",
|
| 1138 |
+
"RHF",
|
| 1139 |
+
"RHF",
|
| 1140 |
+
"RHF",
|
| 1141 |
+
"RHF",
|
| 1142 |
+
"RHF",
|
| 1143 |
+
"RHF",
|
| 1144 |
+
"UHF",
|
| 1145 |
+
"RHF",
|
| 1146 |
+
"UHF",
|
| 1147 |
+
"RHF",
|
| 1148 |
+
"RHF",
|
| 1149 |
+
"RHF",
|
| 1150 |
+
"RHF",
|
| 1151 |
+
"UHF",
|
| 1152 |
+
"UHF",
|
| 1153 |
+
"RHF",
|
| 1154 |
+
"RHF",
|
| 1155 |
+
"RHF",
|
| 1156 |
+
"UHF",
|
| 1157 |
+
"RHF",
|
| 1158 |
+
"RHF",
|
| 1159 |
+
"RHF",
|
| 1160 |
+
"RHF",
|
| 1161 |
+
"RHF",
|
| 1162 |
+
"RHF",
|
| 1163 |
+
"RHF",
|
| 1164 |
+
"RHF",
|
| 1165 |
+
"RHF",
|
| 1166 |
+
"RHF",
|
| 1167 |
+
"RHF",
|
| 1168 |
+
"RHF",
|
| 1169 |
+
"RHF",
|
| 1170 |
+
"RHF",
|
| 1171 |
+
"RHF",
|
| 1172 |
+
"UHF",
|
| 1173 |
+
"RHF",
|
| 1174 |
+
"RHF",
|
| 1175 |
+
"RHF",
|
| 1176 |
+
"RHF",
|
| 1177 |
+
"RHF",
|
| 1178 |
+
"RHF",
|
| 1179 |
+
"RHF",
|
| 1180 |
+
"UHF",
|
| 1181 |
+
"RHF",
|
| 1182 |
+
"RHF",
|
| 1183 |
+
"RHF",
|
| 1184 |
+
"RHF",
|
| 1185 |
+
"RHF",
|
| 1186 |
+
"RHF",
|
| 1187 |
+
"UHF",
|
| 1188 |
+
"RHF",
|
| 1189 |
+
"RHF",
|
| 1190 |
+
"RHF",
|
| 1191 |
+
"RHF",
|
| 1192 |
+
"RHF",
|
| 1193 |
+
"RHF",
|
| 1194 |
+
"RHF",
|
| 1195 |
+
"UHF",
|
| 1196 |
+
"RHF",
|
| 1197 |
+
"UHF",
|
| 1198 |
+
"RHF",
|
| 1199 |
+
"RHF",
|
| 1200 |
+
"RHF",
|
| 1201 |
+
"UHF",
|
| 1202 |
+
"RHF",
|
| 1203 |
+
"RHF",
|
| 1204 |
+
"UHF",
|
| 1205 |
+
"RHF",
|
| 1206 |
+
"RHF",
|
| 1207 |
+
"RHF",
|
| 1208 |
+
"RHF",
|
| 1209 |
+
"UHF",
|
| 1210 |
+
"RHF",
|
| 1211 |
+
"RHF",
|
| 1212 |
+
"RHF",
|
| 1213 |
+
"RHF",
|
| 1214 |
+
"RHF",
|
| 1215 |
+
"RHF",
|
| 1216 |
+
"RHF",
|
| 1217 |
+
"RHF",
|
| 1218 |
+
"RHF",
|
| 1219 |
+
"RHF",
|
| 1220 |
+
"UHF",
|
| 1221 |
+
"RHF",
|
| 1222 |
+
"RHF",
|
| 1223 |
+
"RHF",
|
| 1224 |
+
"RHF",
|
| 1225 |
+
"UHF",
|
| 1226 |
+
"RHF",
|
| 1227 |
+
"RHF"
|
| 1228 |
+
],
|
| 1229 |
+
"n_calc": 353,
|
| 1230 |
+
"merged_from": [
|
| 1231 |
+
"shard_t00_0000_00.zarr",
|
| 1232 |
+
"shard_t00_0000_01.zarr",
|
| 1233 |
+
"shard_t01_0000_00.zarr",
|
| 1234 |
+
"shard_t01_0000_01.zarr",
|
| 1235 |
+
"shard_t01_0000_02.zarr",
|
| 1236 |
+
"shard_t02_0000_00.zarr",
|
| 1237 |
+
"shard_t02_0000_01.zarr",
|
| 1238 |
+
"shard_t03_0000_00.zarr",
|
| 1239 |
+
"shard_t03_0000_01.zarr",
|
| 1240 |
+
"shard_t03_0000_02.zarr"
|
| 1241 |
+
]
|
| 1242 |
+
},
|
| 1243 |
+
"zarr_format": 3,
|
| 1244 |
+
"consolidated_metadata": {
|
| 1245 |
+
"kind": "inline",
|
| 1246 |
+
"must_understand": false,
|
| 1247 |
+
"metadata": {
|
| 1248 |
+
"atom_f8": {
|
| 1249 |
+
"shape": [
|
| 1250 |
+
54478,
|
| 1251 |
+
21
|
| 1252 |
+
],
|
| 1253 |
+
"data_type": "float64",
|
| 1254 |
+
"chunk_grid": {
|
| 1255 |
+
"name": "regular",
|
| 1256 |
+
"configuration": {
|
| 1257 |
+
"chunk_shape": [
|
| 1258 |
+
54523,
|
| 1259 |
+
21
|
| 1260 |
+
]
|
| 1261 |
+
}
|
| 1262 |
+
},
|
| 1263 |
+
"chunk_key_encoding": {
|
| 1264 |
+
"name": "default",
|
| 1265 |
+
"configuration": {
|
| 1266 |
+
"separator": "/"
|
| 1267 |
+
}
|
| 1268 |
+
},
|
| 1269 |
+
"fill_value": 0.0,
|
| 1270 |
+
"codecs": [
|
| 1271 |
+
{
|
| 1272 |
+
"name": "sharding_indexed",
|
| 1273 |
+
"configuration": {
|
| 1274 |
+
"chunk_shape": [
|
| 1275 |
+
7789,
|
| 1276 |
+
21
|
| 1277 |
+
],
|
| 1278 |
+
"codecs": [
|
| 1279 |
+
{
|
| 1280 |
+
"name": "bytes",
|
| 1281 |
+
"configuration": {
|
| 1282 |
+
"endian": "little"
|
| 1283 |
+
}
|
| 1284 |
+
},
|
| 1285 |
+
{
|
| 1286 |
+
"name": "blosc",
|
| 1287 |
+
"configuration": {
|
| 1288 |
+
"typesize": 8,
|
| 1289 |
+
"cname": "zstd",
|
| 1290 |
+
"clevel": 5,
|
| 1291 |
+
"shuffle": "shuffle",
|
| 1292 |
+
"blocksize": 0
|
| 1293 |
+
}
|
| 1294 |
+
}
|
| 1295 |
+
],
|
| 1296 |
+
"index_codecs": [
|
| 1297 |
+
{
|
| 1298 |
+
"name": "bytes",
|
| 1299 |
+
"configuration": {
|
| 1300 |
+
"endian": "little"
|
| 1301 |
+
}
|
| 1302 |
+
},
|
| 1303 |
+
{
|
| 1304 |
+
"name": "crc32c"
|
| 1305 |
+
}
|
| 1306 |
+
],
|
| 1307 |
+
"index_location": "end"
|
| 1308 |
+
}
|
| 1309 |
+
}
|
| 1310 |
+
],
|
| 1311 |
+
"attributes": {},
|
| 1312 |
+
"zarr_format": 3,
|
| 1313 |
+
"node_type": "array",
|
| 1314 |
+
"storage_transformers": []
|
| 1315 |
+
},
|
| 1316 |
+
"atom_offsets": {
|
| 1317 |
+
"shape": [
|
| 1318 |
+
354
|
| 1319 |
+
],
|
| 1320 |
+
"data_type": "int64",
|
| 1321 |
+
"chunk_grid": {
|
| 1322 |
+
"name": "regular",
|
| 1323 |
+
"configuration": {
|
| 1324 |
+
"chunk_shape": [
|
| 1325 |
+
354
|
| 1326 |
+
]
|
| 1327 |
+
}
|
| 1328 |
+
},
|
| 1329 |
+
"chunk_key_encoding": {
|
| 1330 |
+
"name": "default",
|
| 1331 |
+
"configuration": {
|
| 1332 |
+
"separator": "/"
|
| 1333 |
+
}
|
| 1334 |
+
},
|
| 1335 |
+
"fill_value": 0,
|
| 1336 |
+
"codecs": [
|
| 1337 |
+
{
|
| 1338 |
+
"name": "sharding_indexed",
|
| 1339 |
+
"configuration": {
|
| 1340 |
+
"chunk_shape": [
|
| 1341 |
+
354
|
| 1342 |
+
],
|
| 1343 |
+
"codecs": [
|
| 1344 |
+
{
|
| 1345 |
+
"name": "bytes",
|
| 1346 |
+
"configuration": {
|
| 1347 |
+
"endian": "little"
|
| 1348 |
+
}
|
| 1349 |
+
},
|
| 1350 |
+
{
|
| 1351 |
+
"name": "blosc",
|
| 1352 |
+
"configuration": {
|
| 1353 |
+
"typesize": 8,
|
| 1354 |
+
"cname": "zstd",
|
| 1355 |
+
"clevel": 5,
|
| 1356 |
+
"shuffle": "shuffle",
|
| 1357 |
+
"blocksize": 0
|
| 1358 |
+
}
|
| 1359 |
+
}
|
| 1360 |
+
],
|
| 1361 |
+
"index_codecs": [
|
| 1362 |
+
{
|
| 1363 |
+
"name": "bytes",
|
| 1364 |
+
"configuration": {
|
| 1365 |
+
"endian": "little"
|
| 1366 |
+
}
|
| 1367 |
+
},
|
| 1368 |
+
{
|
| 1369 |
+
"name": "crc32c"
|
| 1370 |
+
}
|
| 1371 |
+
],
|
| 1372 |
+
"index_location": "end"
|
| 1373 |
+
}
|
| 1374 |
+
}
|
| 1375 |
+
],
|
| 1376 |
+
"attributes": {},
|
| 1377 |
+
"zarr_format": 3,
|
| 1378 |
+
"node_type": "array",
|
| 1379 |
+
"storage_transformers": []
|
| 1380 |
+
},
|
| 1381 |
+
"atom_shell": {
|
| 1382 |
+
"shape": [
|
| 1383 |
+
54478,
|
| 1384 |
+
25
|
| 1385 |
+
],
|
| 1386 |
+
"data_type": "float32",
|
| 1387 |
+
"chunk_grid": {
|
| 1388 |
+
"name": "regular",
|
| 1389 |
+
"configuration": {
|
| 1390 |
+
"chunk_shape": [
|
| 1391 |
+
54523,
|
| 1392 |
+
25
|
| 1393 |
+
]
|
| 1394 |
+
}
|
| 1395 |
+
},
|
| 1396 |
+
"chunk_key_encoding": {
|
| 1397 |
+
"name": "default",
|
| 1398 |
+
"configuration": {
|
| 1399 |
+
"separator": "/"
|
| 1400 |
+
}
|
| 1401 |
+
},
|
| 1402 |
+
"fill_value": 0.0,
|
| 1403 |
+
"codecs": [
|
| 1404 |
+
{
|
| 1405 |
+
"name": "sharding_indexed",
|
| 1406 |
+
"configuration": {
|
| 1407 |
+
"chunk_shape": [
|
| 1408 |
+
7789,
|
| 1409 |
+
25
|
| 1410 |
+
],
|
| 1411 |
+
"codecs": [
|
| 1412 |
+
{
|
| 1413 |
+
"name": "bytes",
|
| 1414 |
+
"configuration": {
|
| 1415 |
+
"endian": "little"
|
| 1416 |
+
}
|
| 1417 |
+
},
|
| 1418 |
+
{
|
| 1419 |
+
"name": "blosc",
|
| 1420 |
+
"configuration": {
|
| 1421 |
+
"typesize": 4,
|
| 1422 |
+
"cname": "zstd",
|
| 1423 |
+
"clevel": 5,
|
| 1424 |
+
"shuffle": "shuffle",
|
| 1425 |
+
"blocksize": 0
|
| 1426 |
+
}
|
| 1427 |
+
}
|
| 1428 |
+
],
|
| 1429 |
+
"index_codecs": [
|
| 1430 |
+
{
|
| 1431 |
+
"name": "bytes",
|
| 1432 |
+
"configuration": {
|
| 1433 |
+
"endian": "little"
|
| 1434 |
+
}
|
| 1435 |
+
},
|
| 1436 |
+
{
|
| 1437 |
+
"name": "crc32c"
|
| 1438 |
+
}
|
| 1439 |
+
],
|
| 1440 |
+
"index_location": "end"
|
| 1441 |
+
}
|
| 1442 |
+
}
|
| 1443 |
+
],
|
| 1444 |
+
"attributes": {},
|
| 1445 |
+
"zarr_format": 3,
|
| 1446 |
+
"node_type": "array",
|
| 1447 |
+
"storage_transformers": []
|
| 1448 |
+
},
|
| 1449 |
+
"atom_z": {
|
| 1450 |
+
"shape": [
|
| 1451 |
+
54478
|
| 1452 |
+
],
|
| 1453 |
+
"data_type": "int16",
|
| 1454 |
+
"chunk_grid": {
|
| 1455 |
+
"name": "regular",
|
| 1456 |
+
"configuration": {
|
| 1457 |
+
"chunk_shape": [
|
| 1458 |
+
54523
|
| 1459 |
+
]
|
| 1460 |
+
}
|
| 1461 |
+
},
|
| 1462 |
+
"chunk_key_encoding": {
|
| 1463 |
+
"name": "default",
|
| 1464 |
+
"configuration": {
|
| 1465 |
+
"separator": "/"
|
| 1466 |
+
}
|
| 1467 |
+
},
|
| 1468 |
+
"fill_value": 0,
|
| 1469 |
+
"codecs": [
|
| 1470 |
+
{
|
| 1471 |
+
"name": "sharding_indexed",
|
| 1472 |
+
"configuration": {
|
| 1473 |
+
"chunk_shape": [
|
| 1474 |
+
7789
|
| 1475 |
+
],
|
| 1476 |
+
"codecs": [
|
| 1477 |
+
{
|
| 1478 |
+
"name": "bytes",
|
| 1479 |
+
"configuration": {
|
| 1480 |
+
"endian": "little"
|
| 1481 |
+
}
|
| 1482 |
+
},
|
| 1483 |
+
{
|
| 1484 |
+
"name": "blosc",
|
| 1485 |
+
"configuration": {
|
| 1486 |
+
"typesize": 2,
|
| 1487 |
+
"cname": "zstd",
|
| 1488 |
+
"clevel": 5,
|
| 1489 |
+
"shuffle": "shuffle",
|
| 1490 |
+
"blocksize": 0
|
| 1491 |
+
}
|
| 1492 |
+
}
|
| 1493 |
+
],
|
| 1494 |
+
"index_codecs": [
|
| 1495 |
+
{
|
| 1496 |
+
"name": "bytes",
|
| 1497 |
+
"configuration": {
|
| 1498 |
+
"endian": "little"
|
| 1499 |
+
}
|
| 1500 |
+
},
|
| 1501 |
+
{
|
| 1502 |
+
"name": "crc32c"
|
| 1503 |
+
}
|
| 1504 |
+
],
|
| 1505 |
+
"index_location": "end"
|
| 1506 |
+
}
|
| 1507 |
+
}
|
| 1508 |
+
],
|
| 1509 |
+
"attributes": {},
|
| 1510 |
+
"zarr_format": 3,
|
| 1511 |
+
"node_type": "array",
|
| 1512 |
+
"storage_transformers": []
|
| 1513 |
+
},
|
| 1514 |
+
"flags": {
|
| 1515 |
+
"shape": [
|
| 1516 |
+
353,
|
| 1517 |
+
6
|
| 1518 |
+
],
|
| 1519 |
+
"data_type": "int8",
|
| 1520 |
+
"chunk_grid": {
|
| 1521 |
+
"name": "regular",
|
| 1522 |
+
"configuration": {
|
| 1523 |
+
"chunk_shape": [
|
| 1524 |
+
357,
|
| 1525 |
+
6
|
| 1526 |
+
]
|
| 1527 |
+
}
|
| 1528 |
+
},
|
| 1529 |
+
"chunk_key_encoding": {
|
| 1530 |
+
"name": "default",
|
| 1531 |
+
"configuration": {
|
| 1532 |
+
"separator": "/"
|
| 1533 |
+
}
|
| 1534 |
+
},
|
| 1535 |
+
"fill_value": 0,
|
| 1536 |
+
"codecs": [
|
| 1537 |
+
{
|
| 1538 |
+
"name": "sharding_indexed",
|
| 1539 |
+
"configuration": {
|
| 1540 |
+
"chunk_shape": [
|
| 1541 |
+
51,
|
| 1542 |
+
6
|
| 1543 |
+
],
|
| 1544 |
+
"codecs": [
|
| 1545 |
+
{
|
| 1546 |
+
"name": "bytes"
|
| 1547 |
+
},
|
| 1548 |
+
{
|
| 1549 |
+
"name": "blosc",
|
| 1550 |
+
"configuration": {
|
| 1551 |
+
"typesize": 1,
|
| 1552 |
+
"cname": "zstd",
|
| 1553 |
+
"clevel": 5,
|
| 1554 |
+
"shuffle": "shuffle",
|
| 1555 |
+
"blocksize": 0
|
| 1556 |
+
}
|
| 1557 |
+
}
|
| 1558 |
+
],
|
| 1559 |
+
"index_codecs": [
|
| 1560 |
+
{
|
| 1561 |
+
"name": "bytes",
|
| 1562 |
+
"configuration": {
|
| 1563 |
+
"endian": "little"
|
| 1564 |
+
}
|
| 1565 |
+
},
|
| 1566 |
+
{
|
| 1567 |
+
"name": "crc32c"
|
| 1568 |
+
}
|
| 1569 |
+
],
|
| 1570 |
+
"index_location": "end"
|
| 1571 |
+
}
|
| 1572 |
+
}
|
| 1573 |
+
],
|
| 1574 |
+
"attributes": {},
|
| 1575 |
+
"zarr_format": 3,
|
| 1576 |
+
"node_type": "array",
|
| 1577 |
+
"storage_transformers": []
|
| 1578 |
+
},
|
| 1579 |
+
"pair_loewdin_bo_index": {
|
| 1580 |
+
"shape": [
|
| 1581 |
+
154804,
|
| 1582 |
+
2
|
| 1583 |
+
],
|
| 1584 |
+
"data_type": "int32",
|
| 1585 |
+
"chunk_grid": {
|
| 1586 |
+
"name": "regular",
|
| 1587 |
+
"configuration": {
|
| 1588 |
+
"chunk_shape": [
|
| 1589 |
+
157794,
|
| 1590 |
+
2
|
| 1591 |
+
]
|
| 1592 |
+
}
|
| 1593 |
+
},
|
| 1594 |
+
"chunk_key_encoding": {
|
| 1595 |
+
"name": "default",
|
| 1596 |
+
"configuration": {
|
| 1597 |
+
"separator": "/"
|
| 1598 |
+
}
|
| 1599 |
+
},
|
| 1600 |
+
"fill_value": 0,
|
| 1601 |
+
"codecs": [
|
| 1602 |
+
{
|
| 1603 |
+
"name": "sharding_indexed",
|
| 1604 |
+
"configuration": {
|
| 1605 |
+
"chunk_shape": [
|
| 1606 |
+
22542,
|
| 1607 |
+
2
|
| 1608 |
+
],
|
| 1609 |
+
"codecs": [
|
| 1610 |
+
{
|
| 1611 |
+
"name": "bytes",
|
| 1612 |
+
"configuration": {
|
| 1613 |
+
"endian": "little"
|
| 1614 |
+
}
|
| 1615 |
+
},
|
| 1616 |
+
{
|
| 1617 |
+
"name": "blosc",
|
| 1618 |
+
"configuration": {
|
| 1619 |
+
"typesize": 4,
|
| 1620 |
+
"cname": "zstd",
|
| 1621 |
+
"clevel": 5,
|
| 1622 |
+
"shuffle": "shuffle",
|
| 1623 |
+
"blocksize": 0
|
| 1624 |
+
}
|
| 1625 |
+
}
|
| 1626 |
+
],
|
| 1627 |
+
"index_codecs": [
|
| 1628 |
+
{
|
| 1629 |
+
"name": "bytes",
|
| 1630 |
+
"configuration": {
|
| 1631 |
+
"endian": "little"
|
| 1632 |
+
}
|
| 1633 |
+
},
|
| 1634 |
+
{
|
| 1635 |
+
"name": "crc32c"
|
| 1636 |
+
}
|
| 1637 |
+
],
|
| 1638 |
+
"index_location": "end"
|
| 1639 |
+
}
|
| 1640 |
+
}
|
| 1641 |
+
],
|
| 1642 |
+
"attributes": {},
|
| 1643 |
+
"zarr_format": 3,
|
| 1644 |
+
"node_type": "array",
|
| 1645 |
+
"storage_transformers": []
|
| 1646 |
+
},
|
| 1647 |
+
"pair_loewdin_bo_offsets": {
|
| 1648 |
+
"shape": [
|
| 1649 |
+
354
|
| 1650 |
+
],
|
| 1651 |
+
"data_type": "int64",
|
| 1652 |
+
"chunk_grid": {
|
| 1653 |
+
"name": "regular",
|
| 1654 |
+
"configuration": {
|
| 1655 |
+
"chunk_shape": [
|
| 1656 |
+
354
|
| 1657 |
+
]
|
| 1658 |
+
}
|
| 1659 |
+
},
|
| 1660 |
+
"chunk_key_encoding": {
|
| 1661 |
+
"name": "default",
|
| 1662 |
+
"configuration": {
|
| 1663 |
+
"separator": "/"
|
| 1664 |
+
}
|
| 1665 |
+
},
|
| 1666 |
+
"fill_value": 0,
|
| 1667 |
+
"codecs": [
|
| 1668 |
+
{
|
| 1669 |
+
"name": "sharding_indexed",
|
| 1670 |
+
"configuration": {
|
| 1671 |
+
"chunk_shape": [
|
| 1672 |
+
354
|
| 1673 |
+
],
|
| 1674 |
+
"codecs": [
|
| 1675 |
+
{
|
| 1676 |
+
"name": "bytes",
|
| 1677 |
+
"configuration": {
|
| 1678 |
+
"endian": "little"
|
| 1679 |
+
}
|
| 1680 |
+
},
|
| 1681 |
+
{
|
| 1682 |
+
"name": "blosc",
|
| 1683 |
+
"configuration": {
|
| 1684 |
+
"typesize": 8,
|
| 1685 |
+
"cname": "zstd",
|
| 1686 |
+
"clevel": 5,
|
| 1687 |
+
"shuffle": "shuffle",
|
| 1688 |
+
"blocksize": 0
|
| 1689 |
+
}
|
| 1690 |
+
}
|
| 1691 |
+
],
|
| 1692 |
+
"index_codecs": [
|
| 1693 |
+
{
|
| 1694 |
+
"name": "bytes",
|
| 1695 |
+
"configuration": {
|
| 1696 |
+
"endian": "little"
|
| 1697 |
+
}
|
| 1698 |
+
},
|
| 1699 |
+
{
|
| 1700 |
+
"name": "crc32c"
|
| 1701 |
+
}
|
| 1702 |
+
],
|
| 1703 |
+
"index_location": "end"
|
| 1704 |
+
}
|
| 1705 |
+
}
|
| 1706 |
+
],
|
| 1707 |
+
"attributes": {},
|
| 1708 |
+
"zarr_format": 3,
|
| 1709 |
+
"node_type": "array",
|
| 1710 |
+
"storage_transformers": []
|
| 1711 |
+
},
|
| 1712 |
+
"pair_loewdin_bo_value": {
|
| 1713 |
+
"shape": [
|
| 1714 |
+
154804
|
| 1715 |
+
],
|
| 1716 |
+
"data_type": "float32",
|
| 1717 |
+
"chunk_grid": {
|
| 1718 |
+
"name": "regular",
|
| 1719 |
+
"configuration": {
|
| 1720 |
+
"chunk_shape": [
|
| 1721 |
+
157794
|
| 1722 |
+
]
|
| 1723 |
+
}
|
| 1724 |
+
},
|
| 1725 |
+
"chunk_key_encoding": {
|
| 1726 |
+
"name": "default",
|
| 1727 |
+
"configuration": {
|
| 1728 |
+
"separator": "/"
|
| 1729 |
+
}
|
| 1730 |
+
},
|
| 1731 |
+
"fill_value": 0.0,
|
| 1732 |
+
"codecs": [
|
| 1733 |
+
{
|
| 1734 |
+
"name": "sharding_indexed",
|
| 1735 |
+
"configuration": {
|
| 1736 |
+
"chunk_shape": [
|
| 1737 |
+
22542
|
| 1738 |
+
],
|
| 1739 |
+
"codecs": [
|
| 1740 |
+
{
|
| 1741 |
+
"name": "bytes",
|
| 1742 |
+
"configuration": {
|
| 1743 |
+
"endian": "little"
|
| 1744 |
+
}
|
| 1745 |
+
},
|
| 1746 |
+
{
|
| 1747 |
+
"name": "blosc",
|
| 1748 |
+
"configuration": {
|
| 1749 |
+
"typesize": 4,
|
| 1750 |
+
"cname": "zstd",
|
| 1751 |
+
"clevel": 5,
|
| 1752 |
+
"shuffle": "shuffle",
|
| 1753 |
+
"blocksize": 0
|
| 1754 |
+
}
|
| 1755 |
+
}
|
| 1756 |
+
],
|
| 1757 |
+
"index_codecs": [
|
| 1758 |
+
{
|
| 1759 |
+
"name": "bytes",
|
| 1760 |
+
"configuration": {
|
| 1761 |
+
"endian": "little"
|
| 1762 |
+
}
|
| 1763 |
+
},
|
| 1764 |
+
{
|
| 1765 |
+
"name": "crc32c"
|
| 1766 |
+
}
|
| 1767 |
+
],
|
| 1768 |
+
"index_location": "end"
|
| 1769 |
+
}
|
| 1770 |
+
}
|
| 1771 |
+
],
|
| 1772 |
+
"attributes": {},
|
| 1773 |
+
"zarr_format": 3,
|
| 1774 |
+
"node_type": "array",
|
| 1775 |
+
"storage_transformers": []
|
| 1776 |
+
},
|
| 1777 |
+
"pair_mayer_bo_index": {
|
| 1778 |
+
"shape": [
|
| 1779 |
+
100841,
|
| 1780 |
+
2
|
| 1781 |
+
],
|
| 1782 |
+
"data_type": "int32",
|
| 1783 |
+
"chunk_grid": {
|
| 1784 |
+
"name": "regular",
|
| 1785 |
+
"configuration": {
|
| 1786 |
+
"chunk_shape": [
|
| 1787 |
+
103312,
|
| 1788 |
+
2
|
| 1789 |
+
]
|
| 1790 |
+
}
|
| 1791 |
+
},
|
| 1792 |
+
"chunk_key_encoding": {
|
| 1793 |
+
"name": "default",
|
| 1794 |
+
"configuration": {
|
| 1795 |
+
"separator": "/"
|
| 1796 |
+
}
|
| 1797 |
+
},
|
| 1798 |
+
"fill_value": 0,
|
| 1799 |
+
"codecs": [
|
| 1800 |
+
{
|
| 1801 |
+
"name": "sharding_indexed",
|
| 1802 |
+
"configuration": {
|
| 1803 |
+
"chunk_shape": [
|
| 1804 |
+
12914,
|
| 1805 |
+
2
|
| 1806 |
+
],
|
| 1807 |
+
"codecs": [
|
| 1808 |
+
{
|
| 1809 |
+
"name": "bytes",
|
| 1810 |
+
"configuration": {
|
| 1811 |
+
"endian": "little"
|
| 1812 |
+
}
|
| 1813 |
+
},
|
| 1814 |
+
{
|
| 1815 |
+
"name": "blosc",
|
| 1816 |
+
"configuration": {
|
| 1817 |
+
"typesize": 4,
|
| 1818 |
+
"cname": "zstd",
|
| 1819 |
+
"clevel": 5,
|
| 1820 |
+
"shuffle": "shuffle",
|
| 1821 |
+
"blocksize": 0
|
| 1822 |
+
}
|
| 1823 |
+
}
|
| 1824 |
+
],
|
| 1825 |
+
"index_codecs": [
|
| 1826 |
+
{
|
| 1827 |
+
"name": "bytes",
|
| 1828 |
+
"configuration": {
|
| 1829 |
+
"endian": "little"
|
| 1830 |
+
}
|
| 1831 |
+
},
|
| 1832 |
+
{
|
| 1833 |
+
"name": "crc32c"
|
| 1834 |
+
}
|
| 1835 |
+
],
|
| 1836 |
+
"index_location": "end"
|
| 1837 |
+
}
|
| 1838 |
+
}
|
| 1839 |
+
],
|
| 1840 |
+
"attributes": {},
|
| 1841 |
+
"zarr_format": 3,
|
| 1842 |
+
"node_type": "array",
|
| 1843 |
+
"storage_transformers": []
|
| 1844 |
+
},
|
| 1845 |
+
"pair_mayer_bo_offsets": {
|
| 1846 |
+
"shape": [
|
| 1847 |
+
354
|
| 1848 |
+
],
|
| 1849 |
+
"data_type": "int64",
|
| 1850 |
+
"chunk_grid": {
|
| 1851 |
+
"name": "regular",
|
| 1852 |
+
"configuration": {
|
| 1853 |
+
"chunk_shape": [
|
| 1854 |
+
354
|
| 1855 |
+
]
|
| 1856 |
+
}
|
| 1857 |
+
},
|
| 1858 |
+
"chunk_key_encoding": {
|
| 1859 |
+
"name": "default",
|
| 1860 |
+
"configuration": {
|
| 1861 |
+
"separator": "/"
|
| 1862 |
+
}
|
| 1863 |
+
},
|
| 1864 |
+
"fill_value": 0,
|
| 1865 |
+
"codecs": [
|
| 1866 |
+
{
|
| 1867 |
+
"name": "sharding_indexed",
|
| 1868 |
+
"configuration": {
|
| 1869 |
+
"chunk_shape": [
|
| 1870 |
+
354
|
| 1871 |
+
],
|
| 1872 |
+
"codecs": [
|
| 1873 |
+
{
|
| 1874 |
+
"name": "bytes",
|
| 1875 |
+
"configuration": {
|
| 1876 |
+
"endian": "little"
|
| 1877 |
+
}
|
| 1878 |
+
},
|
| 1879 |
+
{
|
| 1880 |
+
"name": "blosc",
|
| 1881 |
+
"configuration": {
|
| 1882 |
+
"typesize": 8,
|
| 1883 |
+
"cname": "zstd",
|
| 1884 |
+
"clevel": 5,
|
| 1885 |
+
"shuffle": "shuffle",
|
| 1886 |
+
"blocksize": 0
|
| 1887 |
+
}
|
| 1888 |
+
}
|
| 1889 |
+
],
|
| 1890 |
+
"index_codecs": [
|
| 1891 |
+
{
|
| 1892 |
+
"name": "bytes",
|
| 1893 |
+
"configuration": {
|
| 1894 |
+
"endian": "little"
|
| 1895 |
+
}
|
| 1896 |
+
},
|
| 1897 |
+
{
|
| 1898 |
+
"name": "crc32c"
|
| 1899 |
+
}
|
| 1900 |
+
],
|
| 1901 |
+
"index_location": "end"
|
| 1902 |
+
}
|
| 1903 |
+
}
|
| 1904 |
+
],
|
| 1905 |
+
"attributes": {},
|
| 1906 |
+
"zarr_format": 3,
|
| 1907 |
+
"node_type": "array",
|
| 1908 |
+
"storage_transformers": []
|
| 1909 |
+
},
|
| 1910 |
+
"pair_mayer_bo_value": {
|
| 1911 |
+
"shape": [
|
| 1912 |
+
100841
|
| 1913 |
+
],
|
| 1914 |
+
"data_type": "float32",
|
| 1915 |
+
"chunk_grid": {
|
| 1916 |
+
"name": "regular",
|
| 1917 |
+
"configuration": {
|
| 1918 |
+
"chunk_shape": [
|
| 1919 |
+
103312
|
| 1920 |
+
]
|
| 1921 |
+
}
|
| 1922 |
+
},
|
| 1923 |
+
"chunk_key_encoding": {
|
| 1924 |
+
"name": "default",
|
| 1925 |
+
"configuration": {
|
| 1926 |
+
"separator": "/"
|
| 1927 |
+
}
|
| 1928 |
+
},
|
| 1929 |
+
"fill_value": 0.0,
|
| 1930 |
+
"codecs": [
|
| 1931 |
+
{
|
| 1932 |
+
"name": "sharding_indexed",
|
| 1933 |
+
"configuration": {
|
| 1934 |
+
"chunk_shape": [
|
| 1935 |
+
12914
|
| 1936 |
+
],
|
| 1937 |
+
"codecs": [
|
| 1938 |
+
{
|
| 1939 |
+
"name": "bytes",
|
| 1940 |
+
"configuration": {
|
| 1941 |
+
"endian": "little"
|
| 1942 |
+
}
|
| 1943 |
+
},
|
| 1944 |
+
{
|
| 1945 |
+
"name": "blosc",
|
| 1946 |
+
"configuration": {
|
| 1947 |
+
"typesize": 4,
|
| 1948 |
+
"cname": "zstd",
|
| 1949 |
+
"clevel": 5,
|
| 1950 |
+
"shuffle": "shuffle",
|
| 1951 |
+
"blocksize": 0
|
| 1952 |
+
}
|
| 1953 |
+
}
|
| 1954 |
+
],
|
| 1955 |
+
"index_codecs": [
|
| 1956 |
+
{
|
| 1957 |
+
"name": "bytes",
|
| 1958 |
+
"configuration": {
|
| 1959 |
+
"endian": "little"
|
| 1960 |
+
}
|
| 1961 |
+
},
|
| 1962 |
+
{
|
| 1963 |
+
"name": "crc32c"
|
| 1964 |
+
}
|
| 1965 |
+
],
|
| 1966 |
+
"index_location": "end"
|
| 1967 |
+
}
|
| 1968 |
+
}
|
| 1969 |
+
],
|
| 1970 |
+
"attributes": {},
|
| 1971 |
+
"zarr_format": 3,
|
| 1972 |
+
"node_type": "array",
|
| 1973 |
+
"storage_transformers": []
|
| 1974 |
+
},
|
| 1975 |
+
"pair_mulliken_ovlp_index": {
|
| 1976 |
+
"shape": [
|
| 1977 |
+
358821,
|
| 1978 |
+
2
|
| 1979 |
+
],
|
| 1980 |
+
"data_type": "int32",
|
| 1981 |
+
"chunk_grid": {
|
| 1982 |
+
"name": "regular",
|
| 1983 |
+
"configuration": {
|
| 1984 |
+
"chunk_shape": [
|
| 1985 |
+
378968,
|
| 1986 |
+
2
|
| 1987 |
+
]
|
| 1988 |
+
}
|
| 1989 |
+
},
|
| 1990 |
+
"chunk_key_encoding": {
|
| 1991 |
+
"name": "default",
|
| 1992 |
+
"configuration": {
|
| 1993 |
+
"separator": "/"
|
| 1994 |
+
}
|
| 1995 |
+
},
|
| 1996 |
+
"fill_value": 0,
|
| 1997 |
+
"codecs": [
|
| 1998 |
+
{
|
| 1999 |
+
"name": "sharding_indexed",
|
| 2000 |
+
"configuration": {
|
| 2001 |
+
"chunk_shape": [
|
| 2002 |
+
47371,
|
| 2003 |
+
2
|
| 2004 |
+
],
|
| 2005 |
+
"codecs": [
|
| 2006 |
+
{
|
| 2007 |
+
"name": "bytes",
|
| 2008 |
+
"configuration": {
|
| 2009 |
+
"endian": "little"
|
| 2010 |
+
}
|
| 2011 |
+
},
|
| 2012 |
+
{
|
| 2013 |
+
"name": "blosc",
|
| 2014 |
+
"configuration": {
|
| 2015 |
+
"typesize": 4,
|
| 2016 |
+
"cname": "zstd",
|
| 2017 |
+
"clevel": 5,
|
| 2018 |
+
"shuffle": "shuffle",
|
| 2019 |
+
"blocksize": 0
|
| 2020 |
+
}
|
| 2021 |
+
}
|
| 2022 |
+
],
|
| 2023 |
+
"index_codecs": [
|
| 2024 |
+
{
|
| 2025 |
+
"name": "bytes",
|
| 2026 |
+
"configuration": {
|
| 2027 |
+
"endian": "little"
|
| 2028 |
+
}
|
| 2029 |
+
},
|
| 2030 |
+
{
|
| 2031 |
+
"name": "crc32c"
|
| 2032 |
+
}
|
| 2033 |
+
],
|
| 2034 |
+
"index_location": "end"
|
| 2035 |
+
}
|
| 2036 |
+
}
|
| 2037 |
+
],
|
| 2038 |
+
"attributes": {},
|
| 2039 |
+
"zarr_format": 3,
|
| 2040 |
+
"node_type": "array",
|
| 2041 |
+
"storage_transformers": []
|
| 2042 |
+
},
|
| 2043 |
+
"pair_mulliken_ovlp_offsets": {
|
| 2044 |
+
"shape": [
|
| 2045 |
+
354
|
| 2046 |
+
],
|
| 2047 |
+
"data_type": "int64",
|
| 2048 |
+
"chunk_grid": {
|
| 2049 |
+
"name": "regular",
|
| 2050 |
+
"configuration": {
|
| 2051 |
+
"chunk_shape": [
|
| 2052 |
+
354
|
| 2053 |
+
]
|
| 2054 |
+
}
|
| 2055 |
+
},
|
| 2056 |
+
"chunk_key_encoding": {
|
| 2057 |
+
"name": "default",
|
| 2058 |
+
"configuration": {
|
| 2059 |
+
"separator": "/"
|
| 2060 |
+
}
|
| 2061 |
+
},
|
| 2062 |
+
"fill_value": 0,
|
| 2063 |
+
"codecs": [
|
| 2064 |
+
{
|
| 2065 |
+
"name": "sharding_indexed",
|
| 2066 |
+
"configuration": {
|
| 2067 |
+
"chunk_shape": [
|
| 2068 |
+
354
|
| 2069 |
+
],
|
| 2070 |
+
"codecs": [
|
| 2071 |
+
{
|
| 2072 |
+
"name": "bytes",
|
| 2073 |
+
"configuration": {
|
| 2074 |
+
"endian": "little"
|
| 2075 |
+
}
|
| 2076 |
+
},
|
| 2077 |
+
{
|
| 2078 |
+
"name": "blosc",
|
| 2079 |
+
"configuration": {
|
| 2080 |
+
"typesize": 8,
|
| 2081 |
+
"cname": "zstd",
|
| 2082 |
+
"clevel": 5,
|
| 2083 |
+
"shuffle": "shuffle",
|
| 2084 |
+
"blocksize": 0
|
| 2085 |
+
}
|
| 2086 |
+
}
|
| 2087 |
+
],
|
| 2088 |
+
"index_codecs": [
|
| 2089 |
+
{
|
| 2090 |
+
"name": "bytes",
|
| 2091 |
+
"configuration": {
|
| 2092 |
+
"endian": "little"
|
| 2093 |
+
}
|
| 2094 |
+
},
|
| 2095 |
+
{
|
| 2096 |
+
"name": "crc32c"
|
| 2097 |
+
}
|
| 2098 |
+
],
|
| 2099 |
+
"index_location": "end"
|
| 2100 |
+
}
|
| 2101 |
+
}
|
| 2102 |
+
],
|
| 2103 |
+
"attributes": {},
|
| 2104 |
+
"zarr_format": 3,
|
| 2105 |
+
"node_type": "array",
|
| 2106 |
+
"storage_transformers": []
|
| 2107 |
+
},
|
| 2108 |
+
"pair_mulliken_ovlp_value": {
|
| 2109 |
+
"shape": [
|
| 2110 |
+
358821
|
| 2111 |
+
],
|
| 2112 |
+
"data_type": "float32",
|
| 2113 |
+
"chunk_grid": {
|
| 2114 |
+
"name": "regular",
|
| 2115 |
+
"configuration": {
|
| 2116 |
+
"chunk_shape": [
|
| 2117 |
+
378968
|
| 2118 |
+
]
|
| 2119 |
+
}
|
| 2120 |
+
},
|
| 2121 |
+
"chunk_key_encoding": {
|
| 2122 |
+
"name": "default",
|
| 2123 |
+
"configuration": {
|
| 2124 |
+
"separator": "/"
|
| 2125 |
+
}
|
| 2126 |
+
},
|
| 2127 |
+
"fill_value": 0.0,
|
| 2128 |
+
"codecs": [
|
| 2129 |
+
{
|
| 2130 |
+
"name": "sharding_indexed",
|
| 2131 |
+
"configuration": {
|
| 2132 |
+
"chunk_shape": [
|
| 2133 |
+
47371
|
| 2134 |
+
],
|
| 2135 |
+
"codecs": [
|
| 2136 |
+
{
|
| 2137 |
+
"name": "bytes",
|
| 2138 |
+
"configuration": {
|
| 2139 |
+
"endian": "little"
|
| 2140 |
+
}
|
| 2141 |
+
},
|
| 2142 |
+
{
|
| 2143 |
+
"name": "blosc",
|
| 2144 |
+
"configuration": {
|
| 2145 |
+
"typesize": 4,
|
| 2146 |
+
"cname": "zstd",
|
| 2147 |
+
"clevel": 5,
|
| 2148 |
+
"shuffle": "shuffle",
|
| 2149 |
+
"blocksize": 0
|
| 2150 |
+
}
|
| 2151 |
+
}
|
| 2152 |
+
],
|
| 2153 |
+
"index_codecs": [
|
| 2154 |
+
{
|
| 2155 |
+
"name": "bytes",
|
| 2156 |
+
"configuration": {
|
| 2157 |
+
"endian": "little"
|
| 2158 |
+
}
|
| 2159 |
+
},
|
| 2160 |
+
{
|
| 2161 |
+
"name": "crc32c"
|
| 2162 |
+
}
|
| 2163 |
+
],
|
| 2164 |
+
"index_location": "end"
|
| 2165 |
+
}
|
| 2166 |
+
}
|
| 2167 |
+
],
|
| 2168 |
+
"attributes": {},
|
| 2169 |
+
"zarr_format": 3,
|
| 2170 |
+
"node_type": "array",
|
| 2171 |
+
"storage_transformers": []
|
| 2172 |
+
},
|
| 2173 |
+
"scalar_f8": {
|
| 2174 |
+
"shape": [
|
| 2175 |
+
353,
|
| 2176 |
+
38
|
| 2177 |
+
],
|
| 2178 |
+
"data_type": "float64",
|
| 2179 |
+
"chunk_grid": {
|
| 2180 |
+
"name": "regular",
|
| 2181 |
+
"configuration": {
|
| 2182 |
+
"chunk_shape": [
|
| 2183 |
+
357,
|
| 2184 |
+
38
|
| 2185 |
+
]
|
| 2186 |
+
}
|
| 2187 |
+
},
|
| 2188 |
+
"chunk_key_encoding": {
|
| 2189 |
+
"name": "default",
|
| 2190 |
+
"configuration": {
|
| 2191 |
+
"separator": "/"
|
| 2192 |
+
}
|
| 2193 |
+
},
|
| 2194 |
+
"fill_value": 0.0,
|
| 2195 |
+
"codecs": [
|
| 2196 |
+
{
|
| 2197 |
+
"name": "sharding_indexed",
|
| 2198 |
+
"configuration": {
|
| 2199 |
+
"chunk_shape": [
|
| 2200 |
+
51,
|
| 2201 |
+
38
|
| 2202 |
+
],
|
| 2203 |
+
"codecs": [
|
| 2204 |
+
{
|
| 2205 |
+
"name": "bytes",
|
| 2206 |
+
"configuration": {
|
| 2207 |
+
"endian": "little"
|
| 2208 |
+
}
|
| 2209 |
+
},
|
| 2210 |
+
{
|
| 2211 |
+
"name": "blosc",
|
| 2212 |
+
"configuration": {
|
| 2213 |
+
"typesize": 8,
|
| 2214 |
+
"cname": "zstd",
|
| 2215 |
+
"clevel": 5,
|
| 2216 |
+
"shuffle": "shuffle",
|
| 2217 |
+
"blocksize": 0
|
| 2218 |
+
}
|
| 2219 |
+
}
|
| 2220 |
+
],
|
| 2221 |
+
"index_codecs": [
|
| 2222 |
+
{
|
| 2223 |
+
"name": "bytes",
|
| 2224 |
+
"configuration": {
|
| 2225 |
+
"endian": "little"
|
| 2226 |
+
}
|
| 2227 |
+
},
|
| 2228 |
+
{
|
| 2229 |
+
"name": "crc32c"
|
| 2230 |
+
}
|
| 2231 |
+
],
|
| 2232 |
+
"index_location": "end"
|
| 2233 |
+
}
|
| 2234 |
+
}
|
| 2235 |
+
],
|
| 2236 |
+
"attributes": {},
|
| 2237 |
+
"zarr_format": 3,
|
| 2238 |
+
"node_type": "array",
|
| 2239 |
+
"storage_transformers": []
|
| 2240 |
+
},
|
| 2241 |
+
"scalar_i": {
|
| 2242 |
+
"shape": [
|
| 2243 |
+
353,
|
| 2244 |
+
8
|
| 2245 |
+
],
|
| 2246 |
+
"data_type": "int64",
|
| 2247 |
+
"chunk_grid": {
|
| 2248 |
+
"name": "regular",
|
| 2249 |
+
"configuration": {
|
| 2250 |
+
"chunk_shape": [
|
| 2251 |
+
357,
|
| 2252 |
+
8
|
| 2253 |
+
]
|
| 2254 |
+
}
|
| 2255 |
+
},
|
| 2256 |
+
"chunk_key_encoding": {
|
| 2257 |
+
"name": "default",
|
| 2258 |
+
"configuration": {
|
| 2259 |
+
"separator": "/"
|
| 2260 |
+
}
|
| 2261 |
+
},
|
| 2262 |
+
"fill_value": 0,
|
| 2263 |
+
"codecs": [
|
| 2264 |
+
{
|
| 2265 |
+
"name": "sharding_indexed",
|
| 2266 |
+
"configuration": {
|
| 2267 |
+
"chunk_shape": [
|
| 2268 |
+
51,
|
| 2269 |
+
8
|
| 2270 |
+
],
|
| 2271 |
+
"codecs": [
|
| 2272 |
+
{
|
| 2273 |
+
"name": "bytes",
|
| 2274 |
+
"configuration": {
|
| 2275 |
+
"endian": "little"
|
| 2276 |
+
}
|
| 2277 |
+
},
|
| 2278 |
+
{
|
| 2279 |
+
"name": "blosc",
|
| 2280 |
+
"configuration": {
|
| 2281 |
+
"typesize": 8,
|
| 2282 |
+
"cname": "zstd",
|
| 2283 |
+
"clevel": 5,
|
| 2284 |
+
"shuffle": "shuffle",
|
| 2285 |
+
"blocksize": 0
|
| 2286 |
+
}
|
| 2287 |
+
}
|
| 2288 |
+
],
|
| 2289 |
+
"index_codecs": [
|
| 2290 |
+
{
|
| 2291 |
+
"name": "bytes",
|
| 2292 |
+
"configuration": {
|
| 2293 |
+
"endian": "little"
|
| 2294 |
+
}
|
| 2295 |
+
},
|
| 2296 |
+
{
|
| 2297 |
+
"name": "crc32c"
|
| 2298 |
+
}
|
| 2299 |
+
],
|
| 2300 |
+
"index_location": "end"
|
| 2301 |
+
}
|
| 2302 |
+
}
|
| 2303 |
+
],
|
| 2304 |
+
"attributes": {},
|
| 2305 |
+
"zarr_format": 3,
|
| 2306 |
+
"node_type": "array",
|
| 2307 |
+
"storage_transformers": []
|
| 2308 |
+
},
|
| 2309 |
+
"vec": {
|
| 2310 |
+
"shape": [
|
| 2311 |
+
353,
|
| 2312 |
+
36
|
| 2313 |
+
],
|
| 2314 |
+
"data_type": "float64",
|
| 2315 |
+
"chunk_grid": {
|
| 2316 |
+
"name": "regular",
|
| 2317 |
+
"configuration": {
|
| 2318 |
+
"chunk_shape": [
|
| 2319 |
+
357,
|
| 2320 |
+
36
|
| 2321 |
+
]
|
| 2322 |
+
}
|
| 2323 |
+
},
|
| 2324 |
+
"chunk_key_encoding": {
|
| 2325 |
+
"name": "default",
|
| 2326 |
+
"configuration": {
|
| 2327 |
+
"separator": "/"
|
| 2328 |
+
}
|
| 2329 |
+
},
|
| 2330 |
+
"fill_value": 0.0,
|
| 2331 |
+
"codecs": [
|
| 2332 |
+
{
|
| 2333 |
+
"name": "sharding_indexed",
|
| 2334 |
+
"configuration": {
|
| 2335 |
+
"chunk_shape": [
|
| 2336 |
+
51,
|
| 2337 |
+
36
|
| 2338 |
+
],
|
| 2339 |
+
"codecs": [
|
| 2340 |
+
{
|
| 2341 |
+
"name": "bytes",
|
| 2342 |
+
"configuration": {
|
| 2343 |
+
"endian": "little"
|
| 2344 |
+
}
|
| 2345 |
+
},
|
| 2346 |
+
{
|
| 2347 |
+
"name": "blosc",
|
| 2348 |
+
"configuration": {
|
| 2349 |
+
"typesize": 8,
|
| 2350 |
+
"cname": "zstd",
|
| 2351 |
+
"clevel": 5,
|
| 2352 |
+
"shuffle": "shuffle",
|
| 2353 |
+
"blocksize": 0
|
| 2354 |
+
}
|
| 2355 |
+
}
|
| 2356 |
+
],
|
| 2357 |
+
"index_codecs": [
|
| 2358 |
+
{
|
| 2359 |
+
"name": "bytes",
|
| 2360 |
+
"configuration": {
|
| 2361 |
+
"endian": "little"
|
| 2362 |
+
}
|
| 2363 |
+
},
|
| 2364 |
+
{
|
| 2365 |
+
"name": "crc32c"
|
| 2366 |
+
}
|
| 2367 |
+
],
|
| 2368 |
+
"index_location": "end"
|
| 2369 |
+
}
|
| 2370 |
+
}
|
| 2371 |
+
],
|
| 2372 |
+
"attributes": {},
|
| 2373 |
+
"zarr_format": 3,
|
| 2374 |
+
"node_type": "array",
|
| 2375 |
+
"storage_transformers": []
|
| 2376 |
+
}
|
| 2377 |
+
}
|
| 2378 |
+
},
|
| 2379 |
+
"node_type": "group"
|
| 2380 |
+
}
|
occC/p1/ani1xbb/group_000.zarr/atom_f8/zarr.json
ADDED
|
@@ -0,0 +1,68 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
{
|
| 2 |
+
"shape": [
|
| 3 |
+
272225,
|
| 4 |
+
21
|
| 5 |
+
],
|
| 6 |
+
"data_type": "float64",
|
| 7 |
+
"chunk_grid": {
|
| 8 |
+
"name": "regular",
|
| 9 |
+
"configuration": {
|
| 10 |
+
"chunk_shape": [
|
| 11 |
+
277629,
|
| 12 |
+
21
|
| 13 |
+
]
|
| 14 |
+
}
|
| 15 |
+
},
|
| 16 |
+
"chunk_key_encoding": {
|
| 17 |
+
"name": "default",
|
| 18 |
+
"configuration": {
|
| 19 |
+
"separator": "/"
|
| 20 |
+
}
|
| 21 |
+
},
|
| 22 |
+
"fill_value": 0.0,
|
| 23 |
+
"codecs": [
|
| 24 |
+
{
|
| 25 |
+
"name": "sharding_indexed",
|
| 26 |
+
"configuration": {
|
| 27 |
+
"chunk_shape": [
|
| 28 |
+
5907,
|
| 29 |
+
21
|
| 30 |
+
],
|
| 31 |
+
"codecs": [
|
| 32 |
+
{
|
| 33 |
+
"name": "bytes",
|
| 34 |
+
"configuration": {
|
| 35 |
+
"endian": "little"
|
| 36 |
+
}
|
| 37 |
+
},
|
| 38 |
+
{
|
| 39 |
+
"name": "blosc",
|
| 40 |
+
"configuration": {
|
| 41 |
+
"typesize": 8,
|
| 42 |
+
"cname": "zstd",
|
| 43 |
+
"clevel": 5,
|
| 44 |
+
"shuffle": "shuffle",
|
| 45 |
+
"blocksize": 0
|
| 46 |
+
}
|
| 47 |
+
}
|
| 48 |
+
],
|
| 49 |
+
"index_codecs": [
|
| 50 |
+
{
|
| 51 |
+
"name": "bytes",
|
| 52 |
+
"configuration": {
|
| 53 |
+
"endian": "little"
|
| 54 |
+
}
|
| 55 |
+
},
|
| 56 |
+
{
|
| 57 |
+
"name": "crc32c"
|
| 58 |
+
}
|
| 59 |
+
],
|
| 60 |
+
"index_location": "end"
|
| 61 |
+
}
|
| 62 |
+
}
|
| 63 |
+
],
|
| 64 |
+
"attributes": {},
|
| 65 |
+
"zarr_format": 3,
|
| 66 |
+
"node_type": "array",
|
| 67 |
+
"storage_transformers": []
|
| 68 |
+
}
|
occC/p1/ani1xbb/group_000.zarr/atom_offsets/c/0
ADDED
|
Binary file (20.4 kB). View file
|
|
|