Skip to content

Commit f7d0519

Browse files
RagnarB83RagnarB83
committed
precommit eof and whitespace stuff
1 parent 78c1e1a commit f7d0519

File tree

588 files changed

+186750
-186877
lines changed

Some content is hidden

Large Commits have some content hidden by default. Use the searchbox below for content that may be hidden.

588 files changed

+186750
-186877
lines changed

‎.gitignore

+2-1
Original file line numberDiff line numberDiff line change
@@ -19,4 +19,5 @@ set_environment_ash.sh
1919
modules/__pycache__
2020
TODO
2121
ash.egg-info
22-
build
22+
build
23+
.pre-commit-config.yaml

‎ASH-packages.sh

+3-3
Original file line numberDiff line numberDiff line change
@@ -45,8 +45,8 @@ mamba install -c conda-forge julia # 146MB
4545
python -m pip install juliacall # 0.1 MB
4646

4747
#Optional QM program packages
48-
#Psi4
49-
mamba install -c psi4 psi4
48+
#Psi4
49+
mamba install -c psi4 psi4
5050

5151
####################################
5252
# VERY RARELY NEEDED PACKAGES:
@@ -56,4 +56,4 @@ mamba install -c conda-forge mdanalysis # 38 MB
5656
#ASE: Atomic simulation environment (if using ASH-ASE interface)
5757
mamba install -c conda-forge ase # 2 MB
5858
#PyFrame for Fragment-based Multiscale Embedding
59-
python -m pip install pyframe # 0.2 MB
59+
python -m pip install pyframe # 0.2 MB

‎INSTALL.txt

-1
Original file line numberDiff line numberDiff line change
@@ -4,4 +4,3 @@
44
###########################
55

66
See https://ash.readthedocs.io/en/latest/setup.html
7-

‎README.md

+2-2
Original file line numberDiff line numberDiff line change
@@ -10,10 +10,10 @@ ASH is a Python-based computational chemistry and QM/MM environment for molecula
1010
Interfaces to popular QM codes: ORCA, xTB, PySCF, MRCC, Psi4, Dalton, CFour, TeraChem, QUICK. Interface to the OpenMM library for MM and MD algorithms. Interfaces to specialized codes like Block, Dice and ipie for DMRG, SHCI and AFQMC calculations.
1111
Excellent environment for writing simple or complex computational chemistry workflows.
1212

13-
**In case of problems:**
13+
**In case of problems:**
1414
Please open an issue on Github and we will try to fix any problems as soon as possible.
1515

16-
**Installation:**
16+
**Installation:**
1717
See https://ash.readthedocs.io/en/latest/setup.html for detailed installation instructions.
1818
A proper ASH installation should be done in a conda/mamba environment.
1919

‎ash/__init__.py

+2-2
Original file line numberDiff line numberDiff line change
@@ -31,7 +31,7 @@
3131
from .functions.functions_general import create_ash_env_file,blankline, BC, listdiff, print_time_rel, print_time_rel_and_tot, pygrep, \
3232
printdebug, read_intlist_from_file, frange, writelisttofile, load_julia_interface, read_datafile, write_datafile, ashexit
3333

34-
#Results dataclass
34+
#Results dataclass
3535
from .modules.module_results import ASH_Results
3636

3737
# Fragment class and coordinate functions
@@ -191,7 +191,7 @@
191191
if ash.settings_ash.settings_dict["print_full_timings"] is True:
192192
atexit.register(ash.ash_header.print_timings)
193193

194-
# Julia dependency. Load in the beginning or not.
194+
# Julia dependency. Load in the beginning or not.
195195
#As both PyJulia and PythonCall are a bit slow to load, it is best to only load when needed (current behaviour)
196196
if ash.settings_ash.settings_dict["load_julia"] is True:
197197
try:

‎ash/ash_header.py

+54-55
Original file line numberDiff line numberDiff line change
@@ -60,15 +60,15 @@ def print_header():
6060
print(f"{BC.OKGREEN}{'-' * 80}{BC.END}")
6161

6262
print("ASH path:", ash.settings_ash.ashpath)
63-
63+
6464
#Check Python version
6565
pythonversion=(sys.version_info[0],sys.version_info[1],sys.version_info[2])
6666
print("Python version: {}.{}.{}".format(pythonversion[0],pythonversion[1],pythonversion[2]))
6767
print("Python interpreter:", sys.executable)
6868
if pythonversion < (3,6,0):
6969
print("ASH requires Python version 3.6.0 or higher")
7070
ashexit()
71-
71+
7272
print("\nASH Settings after reading defaults and ~/ash_user_settings.ini : ")
7373
print("See https://ash.readthedocs.io/en/latest/basics.html#ash-settings on how to change settings.")
7474
# print(ash.settings_ash.settings_dict)
@@ -104,66 +104,65 @@ def print_logo():
104104
# https://www.gridsagegames.com/rexpaint/
105105

106106
ascii_banner = """
107-
▄████████ ▄████████ ▄█ █▄
108-
███ ███ ███ ███ ███ ███
109-
███ ███ ███ █▀ ███ ███
110-
███ ███ ███ ▄███▄▄▄▄███▄▄
111-
▀███████████ ▀███████████ ▀▀███▀▀▀▀███▀
112-
███ ███ ███ ███ ███
113-
███ ███ ▄█ ███ ███ ███
114-
███ █▀ ▄████████▀ ███ █▀
115-
107+
▄████████ ▄████████ ▄█ █▄
108+
███ ███ ███ ███ ███ ███
109+
███ ███ ███ █▀ ███ ███
110+
███ ███ ███ ▄███▄▄▄▄███▄▄
111+
▀███████████ ▀███████████ ▀▀███▀▀▀▀███▀
112+
███ ███ ███ ███ ███
113+
███ ███ ▄█ ███ ███ ███
114+
███ █▀ ▄████████▀ ███ █▀
115+
116116
"""
117117

118118
ascii_banner_center = """
119-
▄████████ ▄████████ ▄█ █▄
120-
███ ███ ███ ███ ███ ███
121-
███ ███ ███ █▀ ███ ███
122-
███ ███ ███ ▄███▄▄▄▄███▄▄
123-
▀███████████ ▀███████████ ▀▀███▀▀▀▀███▀
124-
███ ███ ███ ███ ███
125-
███ ███ ▄█ ███ ███ ███
126-
███ █▀ ▄████████▀ ███ █▀
127-
119+
▄████████ ▄████████ ▄█ █▄
120+
███ ███ ███ ███ ███ ███
121+
███ ███ ███ █▀ ███ ███
122+
███ ███ ███ ▄███▄▄▄▄███▄▄
123+
▀███████████ ▀███████████ ▀▀███▀▀▀▀███▀
124+
███ ███ ███ ███ ███
125+
███ ███ ▄█ ███ ███ ███
126+
███ █▀ ▄████████▀ ███ █▀
127+
128128
"""
129129
ascii_tree = """
130-
[ ▓ ▒ ╒ ▓
131-
╙█ ▓▓ ▓ -µ ╙▄ ¬ ▓▀
132-
▌∩ ▀█▓▌▄▄▓▓▓▄, ▀▄▓▌ ▓ ▀█ ▌ █ ╓▓Γ ▄▓▀¬
133-
╓Γ╘ % ╙▀▀▀▀▀▓▓▄ ▓▓ █▓,╒ ▀▓ ▓▌ Æ▀▓▓▓ ▄▓▓¬ . ▌
134-
▓ ^█ ▌ ▄ ▀▓▓ ▓▓m ▐▓ ▓▓ ▐▌▓▌▓▀ Å▓▓▓▓▀ ▐ ▐▓ ▄
135-
╘▓▌ \\ ▀▓▄▐▓ ▐▓ ▀▓▓▓▓m ▓▌▄▓▓█ ▓┘ ▓▓ ▄█▀▀▓▓▄ ▐▓ ▐▄ j▓ ▓
136-
█ ╙▓ ╙▀▄▄▀▓▓µ ▓ ▄▄▀▀▓▓▓ ▓▓▓Σ▄▓▓▓Γ ▓▓▓▀ █▓▀^▓ ▄▓ ▓ ▐▓ █
137-
▌ ▀▀█,▓▓ ▄╙▀▓▓▓▄▓▌▄▓▌ ▓▓ ▓▓▓▀▓▓▓▓▓ ▓▓▓▓▓▀ ╞ ▓▄▓▀ ╓─ ▓▄ ,▓█▀▀ .▀
138-
▐▄ ▀▓▓ ▓ ▓▓▓▓▓Γ╙▓▄ ▓▓▓▓▓▌▓▓▀▓Γ ▓▓▄▓▓▓▀ ▄ ▓▓▀ ▀ ▐▓▄▓▀ ▄▓
139-
╓┴▀███▓▓▓▄ ▓▓▓ █▓▓▓ ║ ¬▓▓▓▓▓▓▓▓▀ ▓▌ ▐▓▓▓▓ ▄▓▓▓▀ ▄▓██▀▀ ▓▓▄▓█▀Γ
140-
╙▀▓▓▓▓▓▓ ▓▓▓ █▄ ▀▓▓▓▓▓ j▓▄ ▓▓▓▓▓▓▓▓▀ █▓▓▀ ▄▓▓▓▀▐
141-
,▄µ ▀▓▓▓▓▓▄ ▓▓▓ ▓▓▄▓▓▀▓▓▓▓▓▓▓ ▄▓▓▓▓▓▓▓▓▓▓▓▓▀ ▄▓▓▀▀¬
142-
▄▓█▀▀▀▀▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▄ ²▓▓▓ ▀▓▓▓▓ ▄▓▓▓▓▓▓▀▀▀¬ ▄▓▓▀¬ ▄Φ` ▄` ▓
143-
Σ▀Σ ▄██▀▀Σ ¬▀▓▓▓▓▓▓▓▓ j▓▓▌ ▐▓▓▓▓▓▓▓▓▀ .▓▓▀ ▄▓ ▄▓Γ ▄▄▄▀▀
144-
╒▓ ▀▓▓▓▓▓▄,▓▓▓▓▓▓▓▓▄ ▓▓▓▓▓▓▓▓▓▄, ▓▓▓▄▄▓▓▓█▀▀ ▓▓▀¬
145-
╙⌐ ▄ ▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▐▀▓▓▓▓▓▓▓▓▓▓▓▓▀▀▓▓▓▓▓▓▓▀
146-
▄█▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▀▀¬ ▐▀▓▓▓▓▓▓▓▓▓ ▐▀▀▄
147-
▄▀▀▐▓▓▀▐ ¬*▐▀▀▀▀ ▓▓▓▓▓▓▓
148-
╒Γ ▐▓ ▓▓▓▓▓▓▓
149-
Γ ╫ ▓▓▓▓▓▓▓
150-
▓▓▓▓▓▓▓
151-
▓▓▓▓▓▓▓▓▄
152-
▓▓▓▓▓▓▓▓▓▓▄
153-
,▓▓▓▓▓▓▓▓▓▓▓▓▓▄
154-
▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▄▄▌▌▄▄▄
155-
,▄æ∞▄▄▄█▓▀▀▐¬▐▀▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▄ ▐▀▓▓▓▓▓▀▀▀▀Σ╙
156-
╙Φ¥¥▀▀▀▀ ╒▓ ▄▓█▀▀▓▓▓▓▓▓▓▓▀ ▓▓▓▓▓▓ ▀▓▓▄▄▐▀▀▀▀▀▐▐▀██
157-
▓▌▄▓▓▀ ▓▓▓▓▓▀▀▓▓ ▓▓ ▓▓▓ ▐▀▀█▓▓▌¥4▀▀▀▀▓▓▄
158-
`ΓΦ▀▓▀▐ ▄▄▓▓ ▓▓ ▐▌▓ ▓▓▓ ▓▀▀▓▄ ,▓▓ ▀▀▀▀▀
159-
▄▀, ▄█▀▀ ▓¬ ▓τ ▓ ▐▓ ▓ ▓ ¥ ▓ ▀▌
160-
^ ▓▀ █ ▓▀ ▄█¬ ▐▓ ▌ Γ ▐▓τ* ▀█▄
161-
▓ /Γ ƒ▀ⁿ █ ▓ Γ ╓▀▐⌐ ¬▀²
162-
▓ \\ ▀ ╙µ ⌡
163-
└
130+
[ ▓ ▒ ╒ ▓
131+
╙█ ▓▓ ▓ -µ ╙▄ ¬ ▓▀
132+
▌∩ ▀█▓▌▄▄▓▓▓▄, ▀▄▓▌ ▓ ▀█ ▌ █ ╓▓Γ ▄▓▀¬
133+
╓Γ╘ % ╙▀▀▀▀▀▓▓▄ ▓▓ █▓,╒ ▀▓ ▓▌ Æ▀▓▓▓ ▄▓▓¬ . ▌
134+
▓ ^█ ▌ ▄ ▀▓▓ ▓▓m ▐▓ ▓▓ ▐▌▓▌▓▀ Å▓▓▓▓▀ ▐ ▐▓ ▄
135+
╘▓▌ \\ ▀▓▄▐▓ ▐▓ ▀▓▓▓▓m ▓▌▄▓▓█ ▓┘ ▓▓ ▄█▀▀▓▓▄ ▐▓ ▐▄ j▓ ▓
136+
█ ╙▓ ╙▀▄▄▀▓▓µ ▓ ▄▄▀▀▓▓▓ ▓▓▓Σ▄▓▓▓Γ ▓▓▓▀ █▓▀^▓ ▄▓ ▓ ▐▓ █
137+
▌ ▀▀█,▓▓ ▄╙▀▓▓▓▄▓▌▄▓▌ ▓▓ ▓▓▓▀▓▓▓▓▓ ▓▓▓▓▓▀ ╞ ▓▄▓▀ ╓─ ▓▄ ,▓█▀▀ .▀
138+
▐▄ ▀▓▓ ▓ ▓▓▓▓▓Γ╙▓▄ ▓▓▓▓▓▌▓▓▀▓Γ ▓▓▄▓▓▓▀ ▄ ▓▓▀ ▀ ▐▓▄▓▀ ▄▓
139+
╓┴▀███▓▓▓▄ ▓▓▓ █▓▓▓ ║ ¬▓▓▓▓▓▓▓▓▀ ▓▌ ▐▓▓▓▓ ▄▓▓▓▀ ▄▓██▀▀ ▓▓▄▓█▀Γ
140+
╙▀▓▓▓▓▓▓ ▓▓▓ █▄ ▀▓▓▓▓▓ j▓▄ ▓▓▓▓▓▓▓▓▀ █▓▓▀ ▄▓▓▓▀▐
141+
,▄µ ▀▓▓▓▓▓▄ ▓▓▓ ▓▓▄▓▓▀▓▓▓▓▓▓▓ ▄▓▓▓▓▓▓▓▓▓▓▓▓▀ ▄▓▓▀▀¬
142+
▄▓█▀▀▀▀▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▄ ²▓▓▓ ▀▓▓▓▓ ▄▓▓▓▓▓▓▀▀▀¬ ▄▓▓▀¬ ▄Φ` ▄` ▓
143+
Σ▀Σ ▄██▀▀Σ ¬▀▓▓▓▓▓▓▓▓ j▓▓▌ ▐▓▓▓▓▓▓▓▓▀ .▓▓▀ ▄▓ ▄▓Γ ▄▄▄▀▀
144+
╒▓ ▀▓▓▓▓▓▄,▓▓▓▓▓▓▓▓▄ ▓▓▓▓▓▓▓▓▓▄, ▓▓▓▄▄▓▓▓█▀▀ ▓▓▀¬
145+
╙⌐ ▄ ▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▐▀▓▓▓▓▓▓▓▓▓▓▓▓▀▀▓▓▓▓▓▓▓▀
146+
▄█▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▀▀¬ ▐▀▓▓▓▓▓▓▓▓▓ ▐▀▀▄
147+
▄▀▀▐▓▓▀▐ ¬*▐▀▀▀▀ ▓▓▓▓▓▓▓
148+
╒Γ ▐▓ ▓▓▓▓▓▓▓
149+
Γ ╫ ▓▓▓▓▓▓▓
150+
▓▓▓▓▓▓▓
151+
▓▓▓▓▓▓▓▓▄
152+
▓▓▓▓▓▓▓▓▓▓▄
153+
,▓▓▓▓▓▓▓▓▓▓▓▓▓▄
154+
▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▄▄▌▌▄▄▄
155+
,▄æ∞▄▄▄█▓▀▀▐¬▐▀▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▓▄ ▐▀▓▓▓▓▓▀▀▀▀Σ╙
156+
╙Φ¥¥▀▀▀▀ ╒▓ ▄▓█▀▀▓▓▓▓▓▓▓▓▀ ▓▓▓▓▓▓ ▀▓▓▄▄▐▀▀▀▀▀▐▐▀██
157+
▓▌▄▓▓▀ ▓▓▓▓▓▀▀▓▓ ▓▓ ▓▓▓ ▐▀▀█▓▓▌¥4▀▀▀▀▓▓▄
158+
`ΓΦ▀▓▀▐ ▄▄▓▓ ▓▓ ▐▌▓ ▓▓▓ ▓▀▀▓▄ ,▓▓ ▀▀▀▀▀
159+
▄▀, ▄█▀▀ ▓¬ ▓τ ▓ ▐▓ ▓ ▓ ¥ ▓ ▀▌
160+
^ ▓▀ █ ▓▀ ▄█¬ ▐▓ ▌ Γ ▐▓τ* ▀█▄
161+
▓ /Γ ƒ▀ⁿ █ ▓ Γ ╓▀▐⌐ ¬▀²
162+
▓ \\ ▀ ╙µ ⌡
163+
└
164164
"""
165165
# print(BC.OKBLUE,ascii_banner3,BC.END)
166166
# print(BC.OKBLUE,ascii_banner2,BC.END)
167167
print(f"{BC.OKGREEN}{ascii_banner_center}{BC.END}")
168168
print(f"{BC.OKGREEN}{ascii_tree}{BC.END}")
169-

‎ash/databases/Benchmarking-sets/G21EA/old-README

-2
Original file line numberDiff line numberDiff line change
@@ -65,5 +65,3 @@ EA_s (2)
6565
EA_c- (3)
6666
EA_p (3)
6767
EA_si- (3)
68-
69-

‎ash/databases/Benchmarking-sets/G21IP/charge-data-from-source

+1-1
Original file line numberDiff line numberDiff line change
@@ -45,7 +45,7 @@ h (1)
4545
na (1)
4646
be+ (1)
4747
mg+ (1)
48-
c+ (1)
48+
c+ (1)
4949
12 (1)
5050
137 (1)
5151
19 (1)

‎ash/databases/Benchmarking-sets/GMTKN55/MB16-43/data/01_.xyz

+17-17
Original file line numberDiff line numberDiff line change
@@ -1,18 +1,18 @@
11
16
2-
0 1
3-
Na -0.9817730 1.8980021 -1.2793582
4-
H 2.3293211 0.0123766 -2.6218488
5-
O -1.5806838 2.5202167 0.6722840
6-
H 0.4232405 0.7466871 -2.6705202
7-
F -2.2259699 0.9751451 2.4079572
8-
H -1.8751713 -1.6872052 0.7738686
9-
H 1.4289482 0.5652587 -0.9167180
10-
O 1.9744342 -1.0954047 1.1809165
11-
N -0.9276835 0.1902467 0.5573473
12-
H 2.8668474 -0.8354744 0.9281448
13-
H -1.1825142 -1.1316796 2.1745065
14-
Cl 0.5374633 -1.7036969 -1.7783046
15-
B 1.2812396 0.1409010 -2.0736463
16-
B -1.6008987 1.3423523 1.2259180
17-
N -1.0606769 -1.2130598 1.1630402
18-
Al 0.5938772 -0.7246657 0.2564130
2+
0 1
3+
Na -0.9817730 1.8980021 -1.2793582
4+
H 2.3293211 0.0123766 -2.6218488
5+
O -1.5806838 2.5202167 0.6722840
6+
H 0.4232405 0.7466871 -2.6705202
7+
F -2.2259699 0.9751451 2.4079572
8+
H -1.8751713 -1.6872052 0.7738686
9+
H 1.4289482 0.5652587 -0.9167180
10+
O 1.9744342 -1.0954047 1.1809165
11+
N -0.9276835 0.1902467 0.5573473
12+
H 2.8668474 -0.8354744 0.9281448
13+
H -1.1825142 -1.1316796 2.1745065
14+
Cl 0.5374633 -1.7036969 -1.7783046
15+
B 1.2812396 0.1409010 -2.0736463
16+
B -1.6008987 1.3423523 1.2259180
17+
N -1.0606769 -1.2130598 1.1630402
18+
Al 0.5938772 -0.7246657 0.2564130

‎ash/databases/Benchmarking-sets/GMTKN55/MB16-43/data/02_.xyz

+17-17
Original file line numberDiff line numberDiff line change
@@ -1,18 +1,18 @@
11
16
2-
0 2
3-
H -0.9500719 -1.9995824 -0.5708950
4-
S -1.4196700 0.2058111 0.8795709
5-
B 0.0607741 0.7877220 1.9349909
6-
O -0.5715053 -0.0860395 -2.4114761
7-
Mg 0.3191088 2.1633613 -0.0137024
8-
H -0.6484223 -0.9524202 -1.9620466
9-
H -0.7062449 -2.2480451 1.4435522
10-
H -0.0861399 1.2767349 3.0111799
11-
Si 1.5229845 -0.1752662 0.9965006
12-
H 0.3624298 0.1735182 -2.2254419
13-
B -0.6398797 -1.5200810 0.4977662
14-
Li -1.7228555 1.1707571 -1.5172329
15-
F -0.9691744 2.7545110 -1.2011064
16-
H 2.5976554 -1.0190710 1.5826094
17-
H 0.6710295 -1.3780265 0.2919089
18-
S 2.1799818 0.8461164 -0.7361778
2+
0 2
3+
H -0.9500719 -1.9995824 -0.5708950
4+
S -1.4196700 0.2058111 0.8795709
5+
B 0.0607741 0.7877220 1.9349909
6+
O -0.5715053 -0.0860395 -2.4114761
7+
Mg 0.3191088 2.1633613 -0.0137024
8+
H -0.6484223 -0.9524202 -1.9620466
9+
H -0.7062449 -2.2480451 1.4435522
10+
H -0.0861399 1.2767349 3.0111799
11+
Si 1.5229845 -0.1752662 0.9965006
12+
H 0.3624298 0.1735182 -2.2254419
13+
B -0.6398797 -1.5200810 0.4977662
14+
Li -1.7228555 1.1707571 -1.5172329
15+
F -0.9691744 2.7545110 -1.2011064
16+
H 2.5976554 -1.0190710 1.5826094
17+
H 0.6710295 -1.3780265 0.2919089
18+
S 2.1799818 0.8461164 -0.7361778

‎ash/databases/Benchmarking-sets/GMTKN55/MB16-43/data/03_.xyz

+17-17
Original file line numberDiff line numberDiff line change
@@ -1,18 +1,18 @@
11
16
2-
0 1
3-
C -0.0113696 -0.3554046 -2.5140065
4-
O 0.7291665 -1.7188645 2.0314927
5-
H -1.1852876 0.8707630 1.8138775
6-
Li -0.4636793 -1.4503071 0.7605528
7-
Mg 0.6852444 0.9867581 -0.5531832
8-
Al -1.9355623 0.2404425 -0.7491351
9-
C -0.1230120 -0.9698446 -1.2879948
10-
H 0.1607293 -2.0332514 -1.2958635
11-
H -1.7788790 2.2228421 0.8644249
12-
H 0.2612705 -0.8268140 -3.4587568
13-
F 2.3207910 0.9849431 0.2972854
14-
S -0.6220263 1.3200658 -2.5940005
15-
C -0.9875694 1.4622741 0.9079228
16-
H 0.5416723 -2.2457077 2.8174354
17-
Na 2.4934534 -0.5484821 1.7757757
18-
H -0.0849421 2.0605873 1.1841730
2+
0 1
3+
C -0.0113696 -0.3554046 -2.5140065
4+
O 0.7291665 -1.7188645 2.0314927
5+
H -1.1852876 0.8707630 1.8138775
6+
Li -0.4636793 -1.4503071 0.7605528
7+
Mg 0.6852444 0.9867581 -0.5531832
8+
Al -1.9355623 0.2404425 -0.7491351
9+
C -0.1230120 -0.9698446 -1.2879948
10+
H 0.1607293 -2.0332514 -1.2958635
11+
H -1.7788790 2.2228421 0.8644249
12+
H 0.2612705 -0.8268140 -3.4587568
13+
F 2.3207910 0.9849431 0.2972854
14+
S -0.6220263 1.3200658 -2.5940005
15+
C -0.9875694 1.4622741 0.9079228
16+
H 0.5416723 -2.2457077 2.8174354
17+
Na 2.4934534 -0.5484821 1.7757757
18+
H -0.0849421 2.0605873 1.1841730

0 commit comments

Comments
 (0)