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文献复现：正极包覆材料筛选
Wenshuo Liang
推荐镜像 :interface-stability:1030
推荐机型 :c32_m64_cpu
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4
目录
这篇notebook旨在复现Gerbrand Ceder等发表在Joule上标题为Computational Screening of Cathode Coatings for Solid-State Batteries的工作。
理想的正极包覆材料应具备以下性质：(1) 宽的电化学窗口，跨越正极工作电压并与电解质的电化学窗口重叠（电化学稳定性），(2) 与电解质和正极都有限的化学反应性（化学稳定性），(3) 合理的Li离子移动性，以及 (4) 低电子导电性（与在高电压下不稳定的电解质配对时）。
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计算环境
计算使用interface-stability:1030容器镜像，c32_m64_cpu机型。
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初始数据获取
以MP数据库中含Li的材料作为潜在的涂覆候选材料。
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[5]
!mkdir -p /data/cathode_coatings/00.data_collect
%cd /data/cathode_coatings/00.data_collect
/data/cathode_coatings/00.data_collect
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生成并切换到工作目录00.data_collect。在下面的代码中，需要设定你的MaterialsProject api_key。
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[6]
import os
import pandas
from mp_api.client import MPRester
from pymatgen.analysis.phase_diagram import PhaseDiagram, PDPlotter
os.environ['HTTP_PROXY'] = 'http://10.255.254.5:8118'
os.environ['HTTPS_PROXY'] = 'http://10.255.254.5:8118'
api_key = 'sQLp2188ZfFPWqqI7Udh1ofJsELBGxbU'
with MPRester(api_key) as mpr:
entries = mpr.summary.search(elements=["Li"], fields=["material_id", "formula_pretty", "composition_reduced", "band_gap","energy_above_hull"])
material_id = [entry.material_id for entry in entries]
formula_pretty = [entry.formula_pretty for entry in entries]
composition_reduced = [entry.composition_reduced for entry in entries]
band_gap = [entry.band_gap for entry in entries]
energy_above_hull = [entry.energy_above_hull for entry in entries]
data = {
"material_id": material_id,
"formula_pretty": formula_pretty,
"composition_reduced": composition_reduced,
"band_gap": band_gap,
"energy_above_hull": energy_above_hull
}
data_init = pandas.DataFrame(data).sort_values("material_id").reset_index(drop=True)
# Save the DataFrame to a CSV file
data_init.to_csv('lithium_materials_data_init.csv', index=False)
# Print the number of rows in the DataFrame
print(len(data_init))
Accessing summary data through MPRester.summary is deprecated. Please use MPRester.materials.summary instead. Retrieving SummaryDoc documents: 100%|██████████| 21576/21576 [00:09<00:00, 2192.14it/s] 21576
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初始筛选
- 排除含放射性元素的化合物：放射性元素会产生放射性辐射，这可能会对人体和设备产生危害，同时也会影响电池的寿命和稳定性。
- Kohn-Sham带隙大于0.5 eV：材料的带隙决定了其电导性。具有低带隙或无带隙的材料（例如金属和合金）会导致短路，使其不适合作为包覆材料。0.5 eV是一个通常的阈值，用于排除高度导电的材料。
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[7]
!mkdir -p /data/cathode_coatings/01.elements_and_bandgap
%cd /data/cathode_coatings/01.elements_and_bandgap
/data/cathode_coatings/01.elements_and_bandgap
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生成并切换到工作目录01.elements_and_bandgap。
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[8]
import pandas
# 1st screen
def screen_by_elements_and_bandgap(data_init):
radioactive_elements = ["Ac", "Th", "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm", "Md", "No", "Lr"]
def not_contains_radioactive_element(formula):
return not any(element in formula for element in radioactive_elements)
data_1st_screen = data_init[data_init['formula_pretty'].apply(not_contains_radioactive_element)]
data_1st_screen = data_1st_screen[data_1st_screen['band_gap'] >= 0.5]
data_1st_screen = data_1st_screen.reset_index(drop=True)
return data_1st_screen
data_init = pandas.read_csv('../00.data_collect/lithium_materials_data_init.csv')
data_1st_screen = screen_by_elements_and_bandgap(data_init)
data_1st_screen.to_csv('lithium_materials_data_1st_screen.csv', index=False)
print(len(data_1st_screen))
11687
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相稳定性筛选
能量凸包是用来确定材料的稳定性的。位于凸包上方的材料在热力学上是不稳定的，这意味着它们在给定的条件下可能会分解为其他相。能量在凸包上方<0.005 eV 原子或恰好在凸包上的材料被认为是热力学稳定的（或在DFT或温度误差范围内稳定的）。
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[9]
!mkdir -p /data/cathode_coatings/02.phase_stability
%cd /data/cathode_coatings/02.phase_stability
/data/cathode_coatings/02.phase_stability
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生成并切换到工作目录02.phase_stability。
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[10]
import pandas
# 2st screen
def screen_by_phase_stability(data_1st_screen):
data_2st_screen = data_1st_screen[data_1st_screen['energy_above_hull'] <= 0.005]
data_2st_screen = data_2st_screen.reset_index(drop=True)
return data_2st_screen
data_1st_screen = pandas.read_csv('../01.elements_and_bandgap/lithium_materials_data_1st_screen.csv')
data_2nd_screen = screen_by_phase_stability(data_1st_screen)
data_2nd_screen.to_csv('lithium_materials_data_2nd_screen.csv', index=False)
print(len(data_2nd_screen))
1699
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电化学稳定性筛选
氧化极限和还原极限：现代阴极材料的工作电压在充放电周期内可以从2.5到4.5 V 波动。为了使阴极涂层有效，氧化限值应该足够高，我们将氧化限值的标准设定为4.0 V。对于还原限值，涂层只有当其电化学窗口与电解质的窗口重叠时，才能与电解质保持稳定，以确保涂层和电解质之间没有锂转移的驱动力。考虑到硫化物电解质的计算氧化限值通常在2.2-2.7 V范围内，我们将涂层的还原限值设定为2.7 V。
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[11]
!mkdir -p /data/cathode_coatings/03.electrochemical_stability
%cd /data/cathode_coatings/03.electrochemical_stability
/data/cathode_coatings/03.electrochemical_stability
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生成并切换到工作目录03.electrochemical_stability。
这里基于DPDispatcher提交任务，以便任务并行执行。需要配置 machine.json和resources.json两个文件。
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[12]
%%writefile machine.json
{
"batch_type": "shell",
"context_type": "local",
"remote_root": "./tasks",
"local_root": "./"
}
Overwriting machine.json
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[13]
%%writefile resources.json
{
"local_root": "./",
"group_size": 170,
"source_list": []
}
Overwriting resources.json
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提交计算任务。 电化学稳定性计算以及后面的化学稳定性计算，我们直接调用了莫一非课题组开发的interface-stability程序。
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[14]
import os
import pandas as pd
from dpdispatcher import Machine, Resources, Task, Submission
data_2nd_screen = pd.read_csv('../02.phase_stability/lithium_materials_data_2nd_screen.csv')
data_2nd_screen['composition_reduced'] = data_2nd_screen['composition_reduced'].str.replace(' ', '', regex=False)
task_list = []
for i in range(len(data_2nd_screen)):
composition_reduced = data_2nd_screen['composition_reduced'].iloc[i]
material_id = data_2nd_screen['material_id'].iloc[i]
directory = f'tasks/{material_id}_{composition_reduced}'
os.makedirs(directory, exist_ok=True)
python_script_path = os.path.join(directory, 'run_electrochemical_stability.py')
with open(python_script_path, 'w') as python_script:
python_script.write("import os\n")
python_script.write("os.environ['HTTP_PROXY'] = 'http://10.255.254.5:8118'\n")
python_script.write("os.environ['HTTPS_PROXY'] = 'http://10.255.254.5:8118'\n")
python_script.write("if not os.path.exists('rxn_e.png'):\n")
python_script.write(f" os.system(f'phase_stability evolution {composition_reduced} Li')\n")
task = Task(
command='python run_electrochemical_stability.py',
task_work_path=f'{material_id}_{composition_reduced}',
forward_files=["*"],
backward_files=["log","err","rxn_e.png"]
)
task_list.append(task)
machine = Machine.load_from_json("machine.json")
resources = Resources.load_from_json("resources.json")
submission = Submission(
work_base='./tasks',
machine=machine,
resources=resources,
task_list=task_list,
forward_common_files=[],
backward_common_files=[]
)
submission.run_submission()
2023-11-01 19:00:20,377 - INFO : info:check_all_finished: False 2023-11-01 19:01:01,338 - INFO : job: ee75c2d9c1d3770a6cfe9b473fb9c52f024f7e02 submit; job_id is 32691 2023-11-01 19:01:01,374 - INFO : job: 6af3f1c7ac37b043ed01bf4a3b9b5f9d2e528c8e submit; job_id is 32696 2023-11-01 19:01:01,409 - INFO : job: 2232be3ddfe4f137f18413b55a731a35d3fdcbce submit; job_id is 32704 2023-11-01 19:01:01,444 - INFO : job: 05c0576e8a816bc8153ceeb2b7af73cc89d1d906 submit; job_id is 32715 2023-11-01 19:01:01,480 - INFO : job: 8e34692fef39b773940699fd6787e56757f12be3 submit; job_id is 32729 2023-11-01 19:01:01,522 - INFO : job: 1009785e7c8e971aa74e9c37a10fd95b1ddaef9e submit; job_id is 32745 2023-11-01 19:01:01,561 - INFO : job: 9cfe6e28d63048da738521f76e8613aa762ea713 submit; job_id is 32766 2023-11-01 19:01:01,599 - INFO : job: 3aeef2d1f6afbb1af7877f86d762cb5c7c09f933 submit; job_id is 322 2023-11-01 19:01:01,639 - INFO : job: 8a69d575213249adf48d4caf24d1ad7ea2f81352 submit; job_id is 349 2023-11-01 19:01:01,678 - INFO : job: e746c78c3423b2f0d83424a27e060e10f63f6143 submit; job_id is 377 2023-11-01 19:01:32,912 - INFO : job: ee75c2d9c1d3770a6cfe9b473fb9c52f024f7e02 32691 finished 2023-11-01 19:01:32,921 - INFO : job: 6af3f1c7ac37b043ed01bf4a3b9b5f9d2e528c8e 32696 finished 2023-11-01 19:01:32,929 - INFO : job: 2232be3ddfe4f137f18413b55a731a35d3fdcbce 32704 finished 2023-11-01 19:01:32,938 - INFO : job: 05c0576e8a816bc8153ceeb2b7af73cc89d1d906 32715 finished 2023-11-01 19:01:32,947 - INFO : job: 8e34692fef39b773940699fd6787e56757f12be3 32729 finished 2023-11-01 19:01:33,157 - INFO : job: 1009785e7c8e971aa74e9c37a10fd95b1ddaef9e 32745 finished 2023-11-01 19:01:33,165 - INFO : job: 9cfe6e28d63048da738521f76e8613aa762ea713 32766 finished 2023-11-01 19:01:33,172 - INFO : job: 3aeef2d1f6afbb1af7877f86d762cb5c7c09f933 322 finished 2023-11-01 19:01:33,179 - INFO : job: 8a69d575213249adf48d4caf24d1ad7ea2f81352 349 finished 2023-11-01 19:01:33,185 - INFO : job: e746c78c3423b2f0d83424a27e060e10f63f6143 377 finished
{'work_base': './tasks',
'_abs_work_base': '/data/cathode_coatings/03.electrochemical_stability/tasks',
'machine': {'batch_type': 'Shell',
'context_type': 'LocalContext',
'local_root': './',
'remote_root': './tasks',
'remote_profile': {}},
'resources': {'number_node': 1,
'cpu_per_node': 1,
'gpu_per_node': 0,
'queue_name': '',
'group_size': 170,
'custom_flags': [],
'strategy': {'if_cuda_multi_devices': False, 'ratio_unfinished': 0.0},
'para_deg': 1,
'module_purge': False,
'module_unload_list': [],
'module_list': [],
'source_list': [],
'envs': {},
'prepend_script': [],
'append_script': [],
'wait_time': 0,
'kwargs': {}},
'forward_common_files': [],
'backward_common_files': [],
'belonging_jobs': [{'ee75c2d9c1d3770a6cfe9b473fb9c52f024f7e02': {'job_task_list': [{'command': 'python run_electrochemical_stability.py',
'task_work_path': 'mp-754237_Li1Tm1O2',
'forward_files': ['*'],
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'outlog': 'log',
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'errlog': 'err'},
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'forward_files': ['*'],
'backward_files': ['log', 'err', 'rxn_e.png'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_electrochemical_stability.py',
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'forward_files': ['*'],
'backward_files': ['log', 'err', 'rxn_e.png'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_electrochemical_stability.py',
'task_work_path': 'mp-1200615_Li4Zn1P2O8',
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'backward_files': ['log', 'err', 'rxn_e.png'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_electrochemical_stability.py',
'task_work_path': 'mp-559238_Cs1Li2B1S3',
'forward_files': ['*'],
'backward_files': ['log', 'err', 'rxn_e.png'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_electrochemical_stability.py',
'task_work_path': 'mp-1020108_Li1Ca1Mg1Si1N3',
'forward_files': ['*'],
'backward_files': ['log', 'err', 'rxn_e.png'],
'outlog': 'log',
'errlog': 'err'},
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'forward_files': ['*'],
'backward_files': ['log', 'err', 'rxn_e.png'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_electrochemical_stability.py',
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'forward_files': ['*'],
'backward_files': ['log', 'err', 'rxn_e.png'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_electrochemical_stability.py',
'task_work_path': 'mp-1113703_Rb2Li1Sc1F6',
'forward_files': ['*'],
'backward_files': ['log', 'err', 'rxn_e.png'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_electrochemical_stability.py',
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文本
可能出现个别任务没有成功执行的现象，可以删除tasks文件夹中所有的*finished文件,再次提交任务。
代码
文本
[15]
!pwd
!ls
#!find ./tasks -type f -name "*finished" -exec rm {} +
/data/cathode_coatings/03.electrochemical_stability dpdispatcher.log machine.json tasks lithium_materials_data_3nd_screen.csv resources.json
代码
文本
处理电化学稳定性计算结果。
代码
文本
[16]
import os
import pandas as pd
def get_vred_and_vox(log_file):
vred = None
vox = None
with open(log_file, 'r') as file:
reduced_formula = None
for line in file:
if 'Reduced formula' in line:
reduced_formula = line.split(':')[-1].strip()
if reduced_formula and f'-> {reduced_formula}' in line:
vred = -float(line.split()[0])
vox = -float(line.split()[1])
return vred, vox
data_2nd_screen = pd.read_csv('../02.phase_stability/lithium_materials_data_2nd_screen.csv')
data_2nd_screen['composition_reduced'] = data_2nd_screen['composition_reduced'].str.replace(' ', '')
data_2nd_screen['vred'] = None
data_2nd_screen['vox'] = None
selected_indices = []
for i in range(len(data_2nd_screen)):
composition_reduced = data_2nd_screen['composition_reduced'].iloc[i]
material_id = data_2nd_screen['material_id'].iloc[i]
directory = f'tasks/{material_id}_{composition_reduced}'
log_file = f'{directory}/log'
if os.path.exists(log_file):
vred, vox = get_vred_and_vox(log_file)
data_2nd_screen.at[i, 'vred'] = vred
data_2nd_screen.at[i, 'vox'] = vox
if vred is not None and vox is not None:
if vred <= 2.7 and vox >= 4.0:
selected_indices.append(i)
data_3nd_screen = data_2nd_screen.loc[selected_indices]
data_3nd_screen.to_csv('lithium_materials_data_3nd_screen.csv', index=False)
print(len(data_3nd_screen))
308
代码
文本
化学稳定性筛选
界面反应能量：为了避免正极/固态电解质不利的化学反应，采用了涂层技术，创建两个新的界面，即正极/涂层界面和涂层/SSE界面。这两个新界面应当具有比原始未涂层的阴极/SSE界面更高的稳定性。使用DFT计算来确定与固态电解质和正极的反应能量都小于100 meV/原子。
代码
文本
[17]
!mkdir -p /data/cathode_coatings/04.chemical_stability
%cd /data/cathode_coatings/04.chemical_stability
/data/cathode_coatings/04.chemical_stability
代码
文本
生成并切换到工作目录04.chemical_stability。
这里为包覆/正极界面和包覆/固态电解质界面分别配置了 machine_cathode.json和machine_electrolyte.json两个文件。
代码
文本
[18]
%%writefile machine_electrolyte.json
{
"batch_type": "shell",
"context_type": "local",
"remote_root": "./tasks_electrolyte",
"local_root": "./"
}
Overwriting machine_electrolyte.json
代码
文本
[19]
%%writefile machine_cathode.json
{
"batch_type": "shell",
"context_type": "local",
"remote_root": "./tasks_cathode",
"local_root": "./"
}
Overwriting machine_cathode.json
代码
文本
[20]
%%writefile resources.json
{
"local_root": "./",
"group_size": 40,
"source_list": []
}
Overwriting resources.json
代码
文本
提交包覆/固态电解质界面化学稳定性计算任务。根据文章，固态电解质设置为Li3PS4。
代码
文本
[21]
import os
import pandas as pd
from dpdispatcher import Machine, Resources, Task, Submission
data_3nd_screen = pd.read_csv('../03.electrochemical_stability/lithium_materials_data_3nd_screen.csv')
data_3nd_screen['composition_reduced'] = data_3nd_screen['composition_reduced'].str.replace(' ', '', regex=False)
electrolyte='Li3PS4'
task_list = []
for i in range(len(data_3nd_screen)):
composition_reduced = data_3nd_screen['composition_reduced'].iloc[i]
material_id = data_3nd_screen['material_id'].iloc[i]
directory = f'tasks_electrolyte/{material_id}_{composition_reduced}'
os.makedirs(directory, exist_ok=True)
python_script_path = os.path.join(directory, 'run_chemical_stability.py')
with open(python_script_path, 'w') as python_script:
python_script.write("import os\n")
python_script.write("os.environ['HTTP_PROXY'] = 'http://10.255.254.5:8118'\n")
python_script.write("os.environ['HTTPS_PROXY'] = 'http://10.255.254.5:8118'\n")
python_script.write("if not os.path.exists('log') or os.path.getsize('log') == 0:\n")
python_script.write(f" os.system(f'pseudo_binary pd {composition_reduced} {electrolyte}')\n")
task = Task(
command='python run_chemical_stability.py',
task_work_path=f'{material_id}_{composition_reduced}',
forward_files=["*"],
backward_files=["log","err"]
)
task_list.append(task)
machine = Machine.load_from_json("machine_electrolyte.json")
resources = Resources.load_from_json("resources.json")
submission = Submission(
work_base='tasks_electrolyte',
machine=machine,
resources=resources,
task_list=task_list,
forward_common_files=[],
backward_common_files=[]
)
submission.run_submission()
2023-11-01 19:02:33,747 - INFO : info:check_all_finished: False 2023-11-01 19:02:39,974 - INFO : job: 08b31b9abc4e47bcbc1f76aa3fc16b11b4bfffe9 submit; job_id is 5451 2023-11-01 19:02:40,008 - INFO : job: 17d46787fce4bcfdbf0649155c91f89153bc2c7d submit; job_id is 5456 2023-11-01 19:02:40,042 - INFO : job: 7858bb04670733b292f72f25cadb02b94a510e24 submit; job_id is 5464 2023-11-01 19:02:40,073 - INFO : job: ec0970e5c86eddebd9c0d444a1784e746d464dc2 submit; job_id is 5475 2023-11-01 19:02:40,110 - INFO : job: 3c434eb67b0ae8119a154cd57ecf48b626073332 submit; job_id is 5489 2023-11-01 19:02:40,142 - INFO : job: a6427a6e7c349c1616c043966ccdbaf34ec337a2 submit; job_id is 5505 2023-11-01 19:02:40,174 - INFO : job: e208d03a63bf13124acf93791f945c3398c89b50 submit; job_id is 5522 2023-11-01 19:02:40,205 - INFO : job: 4942866f613dc28e83f423b5884d861bf1f35420 submit; job_id is 5544 2023-11-01 19:02:41,285 - INFO : job: 4942866f613dc28e83f423b5884d861bf1f35420 5544 finished 2023-11-01 19:03:11,324 - INFO : job: 08b31b9abc4e47bcbc1f76aa3fc16b11b4bfffe9 5451 finished 2023-11-01 19:03:11,534 - INFO : job: 17d46787fce4bcfdbf0649155c91f89153bc2c7d 5456 finished 2023-11-01 19:03:11,543 - INFO : job: 7858bb04670733b292f72f25cadb02b94a510e24 5464 finished 2023-11-01 19:03:11,551 - INFO : job: ec0970e5c86eddebd9c0d444a1784e746d464dc2 5475 finished 2023-11-01 19:03:11,558 - INFO : job: 3c434eb67b0ae8119a154cd57ecf48b626073332 5489 finished 2023-11-01 19:03:11,564 - INFO : job: a6427a6e7c349c1616c043966ccdbaf34ec337a2 5505 finished 2023-11-01 19:03:11,571 - INFO : job: e208d03a63bf13124acf93791f945c3398c89b50 5522 finished
{'work_base': 'tasks_electrolyte',
'_abs_work_base': '/data/cathode_coatings/04.chemical_stability/tasks_electrolyte',
'machine': {'batch_type': 'Shell',
'context_type': 'LocalContext',
'local_root': './',
'remote_root': './tasks_electrolyte',
'remote_profile': {}},
'resources': {'number_node': 1,
'cpu_per_node': 1,
'gpu_per_node': 0,
'queue_name': '',
'group_size': 40,
'custom_flags': [],
'strategy': {'if_cuda_multi_devices': False, 'ratio_unfinished': 0.0},
'para_deg': 1,
'module_purge': False,
'module_unload_list': [],
'module_list': [],
'source_list': [],
'envs': {},
'prepend_script': [],
'append_script': [],
'wait_time': 0,
'kwargs': {}},
'forward_common_files': [],
'backward_common_files': [],
'belonging_jobs': [{'08b31b9abc4e47bcbc1f76aa3fc16b11b4bfffe9': {'job_task_list': [{'command': 'python run_chemical_stability.py',
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'backward_files': ['log', 'err'],
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{'command': 'python run_chemical_stability.py',
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'group_size': 40,
'custom_flags': [],
'strategy': {'if_cuda_multi_devices': False, 'ratio_unfinished': 0.0},
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'module_unload_list': [],
'module_list': [],
'source_list': [],
'envs': {},
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'append_script': [],
'wait_time': 0,
'kwargs': {}},
'job_state': <JobStatus.finished: 5>,
'job_id': 5544,
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文本
[22]
!pwd
!ls
#!find ./tasks_electrolyte -type f -name "*finished" -exec rm {} +
/data/cathode_coatings/04.chemical_stability 1.py resources.json lithium_materials_data_4nd_screen.csv tasks_cathode machine_cathode.json tasks_electrolyte machine_electrolyte.json
代码
文本
提交包覆/正极界面化学稳定性计算任务。根据文章，正极设置为Li3NiCoMnO6。
代码
文本
[23]
import os
import pandas as pd
from dpdispatcher import Machine, Resources, Task, Submission
data_3nd_screen = pd.read_csv('../03.electrochemical_stability/lithium_materials_data_3nd_screen.csv')
data_3nd_screen['composition_reduced'] = data_3nd_screen['composition_reduced'].str.replace(' ', '', regex=False)
cathode='Li3NiCoMnO6'
task_list = []
for i in range(len(data_3nd_screen)):
composition_reduced = data_3nd_screen['composition_reduced'].iloc[i]
material_id = data_3nd_screen['material_id'].iloc[i]
directory = f'tasks_cathode/{material_id}_{composition_reduced}'
os.makedirs(directory, exist_ok=True)
python_script_path = os.path.join(directory, 'run_chemical_stability.py')
with open(python_script_path, 'w') as python_script:
python_script.write("import os\n")
python_script.write("os.environ['HTTP_PROXY'] = 'http://10.255.254.5:8118'\n")
python_script.write("os.environ['HTTPS_PROXY'] = 'http://10.255.254.5:8118'\n")
python_script.write("if not os.path.exists('log') or os.path.getsize('log') == 0:\n")
python_script.write(f" os.system(f'pseudo_binary pd {composition_reduced} {cathode}')\n")
task = Task(
command='python run_chemical_stability.py',
task_work_path=f'{material_id}_{composition_reduced}',
forward_files=["*"],
backward_files=["log","err"]
)
task_list.append(task)
machine = Machine.load_from_json("machine_cathode.json")
resources = Resources.load_from_json("resources.json")
submission = Submission(
work_base='tasks_cathode',
machine=machine,
resources=resources,
task_list=task_list,
forward_common_files=[],
backward_common_files=[]
)
submission.run_submission()
2023-11-01 19:03:23,930 - INFO : info:check_all_finished: False 2023-11-01 19:03:30,246 - INFO : job: 08b31b9abc4e47bcbc1f76aa3fc16b11b4bfffe9 submit; job_id is 6469 2023-11-01 19:03:30,280 - INFO : job: 17d46787fce4bcfdbf0649155c91f89153bc2c7d submit; job_id is 6474 2023-11-01 19:03:30,316 - INFO : job: 7858bb04670733b292f72f25cadb02b94a510e24 submit; job_id is 6482 2023-11-01 19:03:30,351 - INFO : job: ec0970e5c86eddebd9c0d444a1784e746d464dc2 submit; job_id is 6493 2023-11-01 19:03:30,386 - INFO : job: 3c434eb67b0ae8119a154cd57ecf48b626073332 submit; job_id is 6507 2023-11-01 19:03:30,420 - INFO : job: a6427a6e7c349c1616c043966ccdbaf34ec337a2 submit; job_id is 6524 2023-11-01 19:03:30,454 - INFO : job: e208d03a63bf13124acf93791f945c3398c89b50 submit; job_id is 6544 2023-11-01 19:03:30,485 - INFO : job: 4942866f613dc28e83f423b5884d861bf1f35420 submit; job_id is 6566 2023-11-01 19:04:01,614 - INFO : job: 08b31b9abc4e47bcbc1f76aa3fc16b11b4bfffe9 6469 finished 2023-11-01 19:04:01,629 - INFO : job: 17d46787fce4bcfdbf0649155c91f89153bc2c7d 6474 finished 2023-11-01 19:04:01,636 - INFO : job: 7858bb04670733b292f72f25cadb02b94a510e24 6482 finished 2023-11-01 19:04:01,644 - INFO : job: ec0970e5c86eddebd9c0d444a1784e746d464dc2 6493 finished 2023-11-01 19:04:01,651 - INFO : job: 3c434eb67b0ae8119a154cd57ecf48b626073332 6507 finished 2023-11-01 19:04:01,659 - INFO : job: a6427a6e7c349c1616c043966ccdbaf34ec337a2 6524 finished 2023-11-01 19:04:01,666 - INFO : job: e208d03a63bf13124acf93791f945c3398c89b50 6544 finished 2023-11-01 19:05:01,753 - INFO : job: 4942866f613dc28e83f423b5884d861bf1f35420 6566 finished
{'work_base': 'tasks_cathode',
'_abs_work_base': '/data/cathode_coatings/04.chemical_stability/tasks_cathode',
'machine': {'batch_type': 'Shell',
'context_type': 'LocalContext',
'local_root': './',
'remote_root': './tasks_cathode',
'remote_profile': {}},
'resources': {'number_node': 1,
'cpu_per_node': 1,
'gpu_per_node': 0,
'queue_name': '',
'group_size': 40,
'custom_flags': [],
'strategy': {'if_cuda_multi_devices': False, 'ratio_unfinished': 0.0},
'para_deg': 1,
'module_purge': False,
'module_unload_list': [],
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'source_list': [],
'envs': {},
'prepend_script': [],
'append_script': [],
'wait_time': 0,
'kwargs': {}},
'forward_common_files': [],
'backward_common_files': [],
'belonging_jobs': [{'08b31b9abc4e47bcbc1f76aa3fc16b11b4bfffe9': {'job_task_list': [{'command': 'python run_chemical_stability.py',
'task_work_path': 'mp-560894_Li4Be3P3Cl1O12',
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'outlog': 'log',
'errlog': 'err'},
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'task_work_path': 'mp-560104_Li1Ta1Ge1O5',
'forward_files': ['*'],
'backward_files': ['log', 'err'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_chemical_stability.py',
'task_work_path': 'mp-1113976_Rb2Li1Lu1Cl6',
'forward_files': ['*'],
'backward_files': ['log', 'err'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_chemical_stability.py',
'task_work_path': 'mp-555366_Li1Ho1P4O12',
'forward_files': ['*'],
'backward_files': ['log', 'err'],
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{'command': 'python run_chemical_stability.py',
'task_work_path': 'mp-1111671_K2Li1In1F6',
'forward_files': ['*'],
'backward_files': ['log', 'err'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_chemical_stability.py',
'task_work_path': 'mp-1222537_Li1Zr5Tl1F22',
'forward_files': ['*'],
'backward_files': ['log', 'err'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_chemical_stability.py',
'task_work_path': 'mp-504460_Li1Mn1Ga1F6',
'forward_files': ['*'],
'backward_files': ['log', 'err'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_chemical_stability.py',
'task_work_path': 'mp-1211214_Li4Be3As3Br1O12',
'forward_files': ['*'],
'backward_files': ['log', 'err'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_chemical_stability.py',
'task_work_path': 'mp-6478_Li1Ta1Ge1O5',
'forward_files': ['*'],
'backward_files': ['log', 'err'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_chemical_stability.py',
'task_work_path': 'mp-1200805_Cs1Li1B6O10',
'forward_files': ['*'],
'backward_files': ['log', 'err'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_chemical_stability.py',
'task_work_path': 'mp-556641_Na2Li1Al1P2H2O9',
'forward_files': ['*'],
'backward_files': ['log', 'err'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_chemical_stability.py',
'task_work_path': 'mp-555206_K1Li1Cr1O4',
'forward_files': ['*'],
'backward_files': ['log', 'err'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_chemical_stability.py',
'task_work_path': 'mp-14364_Cs2Li1As1O4',
'forward_files': ['*'],
'backward_files': ['log', 'err'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_chemical_stability.py',
'task_work_path': 'mp-6565_Li3Sc2P3O12',
'forward_files': ['*'],
'backward_files': ['log', 'err'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_chemical_stability.py',
'task_work_path': 'mp-6591_Sr1Li1Al1F6',
'forward_files': ['*'],
'backward_files': ['log', 'err'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_chemical_stability.py',
'task_work_path': 'mp-1111927_K2Li1Cr1F6',
'forward_files': ['*'],
'backward_files': ['log', 'err'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_chemical_stability.py',
'task_work_path': 'mp-13725_Li3P1O4',
'forward_files': ['*'],
'backward_files': ['log', 'err'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_chemical_stability.py',
'task_work_path': 'mp-1210919_Li1La1W2O8',
'forward_files': ['*'],
'backward_files': ['log', 'err'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_chemical_stability.py',
'task_work_path': 'mp-14646_Li2Mg2S3O12',
'forward_files': ['*'],
'backward_files': ['log', 'err'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_chemical_stability.py',
'task_work_path': 'mp-19103_Li1Cr1P2O7',
'forward_files': ['*'],
'backward_files': ['log', 'err'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_chemical_stability.py',
'task_work_path': 'mp-555845_Ba1Li1Zr2F11',
'forward_files': ['*'],
'backward_files': ['log', 'err'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_chemical_stability.py',
'task_work_path': 'mp-557189_Li1P1O3',
'forward_files': ['*'],
'backward_files': ['log', 'err'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_chemical_stability.py',
'task_work_path': 'mp-560036_Li2Ca3Be3Si3O12F2',
'forward_files': ['*'],
'backward_files': ['log', 'err'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_chemical_stability.py',
'task_work_path': 'mp-6456_Li1Nb1Ge1O5',
'forward_files': ['*'],
'backward_files': ['log', 'err'],
'outlog': 'log',
'errlog': 'err'},
{'command': 'python run_chemical_stability.py',
'task_work_path': 'mp-15558_Li3Ga1F6',
'forward_files': ['*'],
'backward_files': ['log', 'err'],
'outlog': 'log',
'errlog': 'err'}],
'resources': {'number_node': 1,
'cpu_per_node': 1,
'gpu_per_node': 0,
'queue_name': '',
'group_size': 40,
'custom_flags': [],
'strategy': {'if_cuda_multi_devices': False, 'ratio_unfinished': 0.0},
'para_deg': 1,
'module_purge': False,
'module_unload_list': [],
'module_list': [],
'source_list': [],
'envs': {},
'prepend_script': [],
'append_script': [],
'wait_time': 0,
'kwargs': {}},
'job_state': <JobStatus.finished: 5>,
'job_id': 6566,
'fail_count': 0}}]}代码
文本
化学稳定性计算结果后处理。
代码
文本
[24]
import os
import pandas as pd
def get_reaction_energy(log_file):
reaction_energy = None
with open(log_file, 'r') as file:
for line in file:
if 'Minimum' in line:
reaction_energy = float(line.split()[2])
return reaction_energy
data_3nd_screen = pd.read_csv('../03.electrochemical_stability/lithium_materials_data_3nd_screen.csv')
data_3nd_screen['composition_reduced'] = data_3nd_screen['composition_reduced'].str.replace(' ', '')
data_3nd_screen['e_cathode'] = None
data_3nd_screen['e_electrolyte'] = None
selected_indices = []
for i in range(len(data_3nd_screen)):
composition_reduced = data_3nd_screen['composition_reduced'].iloc[i]
material_id = data_3nd_screen['material_id'].iloc[i]
directory_cathode = f'tasks_cathode/{material_id}_{composition_reduced}'
log_file_cathode = f'{directory_cathode}/log'
directory_electrolyte = f'tasks_electrolyte/{material_id}_{composition_reduced}'
log_file_electrolyte = f'{directory_electrolyte}/log'
if os.path.exists(log_file_cathode) and os.path.exists(log_file_electrolyte):
e_cathode = get_reaction_energy(log_file_cathode)
e_electrolyte = get_reaction_energy(log_file_electrolyte)
data_3nd_screen.at[i, 'e_cathode'] = e_cathode
data_3nd_screen.at[i, 'e_electrolyte'] = e_electrolyte
if e_cathode is not None and e_electrolyte is not None:
if e_cathode >= -100 and e_electrolyte >= -100:
selected_indices.append(i)
data_4nd_screen = data_3nd_screen.loc[selected_indices]
data_4nd_screen.to_csv('lithium_materials_data_4nd_screen.csv', index=False)
print(len(data_4nd_screen))
187
代码
文本
[25]
import pandas as pd
pd.set_option('display.max_rows', None)
pd.set_option('display.max_columns', None)
data_4nd_screen = pd.read_csv('./lithium_materials_data_4nd_screen.csv')
print(data_4nd_screen)
material_id formula_pretty composition_reduced band_gap \
0 mp-5990 CsLi(B3O5)2 Cs1Li1B6O10 5.0778
1 mp-6134 LiCaAlF6 Li1Ca1Al1F6 7.6316
2 mp-6175 BaLi2P2O7 Ba1Li2P2O7 5.3618
3 mp-6248 LiGd(PO3)4 Li1Gd1P4O12 3.4298
4 mp-6253 KLiBeF4 K1Li1Be1F4 6.8618
5 mp-6413 LiDy(PO3)4 Li1Dy1P4O12 5.6359
6 mp-6591 SrLiAlF6 Sr1Li1Al1F6 7.3154
7 mp-6668 LiTiPO5 Li1Ti1P1O5 2.9715
8 mp-6711 Na3Li3Al2F12 Na3Li3Al2F12 7.8510
9 mp-7594 CsLiF2 Cs1Li1F2 6.2744
10 mp-7603 Li2TiF6 Li2Ti1F6 4.1597
11 mp-7638 LiTa3O8 Li1Ta3O8 3.4495
12 mp-8491 LiInP2O7 Li1In1P2O7 3.9726
13 mp-9308 Li4ZrF8 Li4Zr1F8 5.8187
14 mp-9839 K2LiAlF6 K2Li1Al1F6 7.4418
15 mp-10103 LiYbAlF6 Li1Yb1Al1F6 7.6900
16 mp-10499 LiZr2(PO4)3 Li1Zr2P3O12 4.2388
17 mp-10517 LiScP2O7 Li1Sc1P2O7 4.7646
18 mp-12240 Na2LiBe2F7 Na2Li1Be2F7 7.1552
19 mp-13634 Cs2LiAl3F12 Cs2Li1Al3F12 6.9637
20 mp-13725 Li3PO4 Li3P1O4 5.8558
21 mp-14023 Na3Li3Sc2F12 Na3Li3Sc2F12 6.8685
22 mp-14458 Na3Li3Cr2F12 Na3Li3Cr2F12 3.8583
23 mp-14646 Li2Mg2(SO4)3 Li2Mg2S3O12 5.4903
24 mp-15543 NaLiZr(Si2O5)3 Na1Li1Zr1Si6O15 4.9281
25 mp-15549 K2LiAlF6 K2Li1Al1F6 7.2178
26 mp-16577 Li2CaHfF8 Li2Ca1Hf1F8 6.9952
27 mp-16804 LiCaPO4 Li1Ca1P1O4 5.5130
28 mp-16828 Li3B7O12 Li3B7O12 5.6225
29 mp-17672 BaLi(B3O5)3 Ba1Li1B9O15 5.7835
30 mp-18194 LiTb(PO3)4 Li1Tb1P4O12 6.0220
31 mp-18495 SrLi(B3O5)3 Sr1Li1B9O15 5.6482
32 mp-18640 LiTi2(PO4)3 Li1Ti2P3O12 2.3508
33 mp-18704 CsLiBeF4 Cs1Li1Be1F4 7.0366
34 mp-18711 LiNd(PO3)4 Li1Nd1P4O12 5.9792
35 mp-19103 LiCrP2O7 Li1Cr1P2O7 2.4330
36 mp-19492 LiMn(PO3)3 Li1Mn1P3O9 4.3259
37 mp-24199 LiHF2 Li1H1F2 8.0448
38 mp-24610 LiP(HO2)2 Li1P1H2O4 5.5778
39 mp-25448 LiCrPO4F Li1Cr1P1O4F1 2.0339
40 mp-25840 LiTi2(PO4)3 Li1Ti2P3O12 2.3116
41 mp-25985 LiCr(PO3)4 Li1Cr1P4O12 3.5480
42 mp-25995 Li4Co(PO4)2 Li4Co1P2O8 3.2951
43 mp-26019 LiMn(PO3)3 Li1Mn1P3O9 3.9251
44 mp-26045 Li3Cr2(PO4)3 Li3Cr2P3O12 2.9063
45 mp-26971 Li3Cr2(PO4)3 Li3Cr2P3O12 2.6795
46 mp-26975 Li9Cr3P8O29 Li9Cr3P8O29 2.8701
47 mp-28122 LiGdCl4 Li1Gd1Cl4 0.9065
48 mp-28243 RbLiCl2 Rb1Li1Cl2 5.1482
49 mp-28450 Li4P2O7 Li4P2O7 5.7239
50 mp-29040 Li3Zr4F19 Li3Zr4F19 5.6251
51 mp-29195 LiPO3 Li1P1O3 5.6512
52 mp-37873 Li3ErBr6 Li3Er1Br6 4.3485
53 mp-504354 LiBi(PO3)4 Li1Bi1P4O12 5.0024
54 mp-534775 LiTi3MnCr(PO4)6 Li1Ti3Mn1Cr1P6O24 0.9414
55 mp-543044 BaLiAlF6 Ba1Li1Al1F6 7.3161
56 mp-554164 KLiZnP2O7 K1Li1Zn1P2O7 4.2904
57 mp-554560 Li4Be3P3BrO12 Li4Be3P3Br1O12 6.0638
58 mp-554577 Li4P2O7 Li4P2O7 5.5182
59 mp-555366 LiHo(PO3)4 Li1Ho1P4O12 6.3105
60 mp-555845 BaLiZr2F11 Ba1Li1Zr2F11 5.6425
61 mp-555958 Ba2Li3(PO3)7 Ba2Li3P7O21 5.4511
62 mp-556237 KLiYF5 K1Li1Y1F5 6.9969
63 mp-556472 LiYF4 Li1Y1F4 7.8150
64 mp-556641 Na2LiAlP2H2O9 Na2Li1Al1P2H2O9 5.2826
65 mp-556792 LiCaCrF6 Li1Ca1Cr1F6 4.0491
66 mp-556861 LiY(PO3)4 Li1Y1P4O12 5.8405
67 mp-556996 K2LiAlF6 K2Li1Al1F6 7.6292
68 mp-557189 LiPO3 Li1P1O3 5.5520
69 mp-557756 Li4Zn(PO4)2 Li4Zn1P2O8 4.6760
70 mp-557793 Rb4LiZr3H2F19 Rb4Li1Zr3H2F19 6.1354
71 mp-557798 K5Li2NdF10 K5Li2Nd1F10 6.4522
72 mp-558105 LiB6O9F Li1B6O9F1 6.3518
73 mp-558597 NaLiY2F8 Na1Li1Y2F8 7.3028
74 mp-558890 BaLi(B3O5)3 Ba1Li1B9O15 5.7965
75 mp-559142 KLi(PO3)2 K1Li1P2O6 5.3696
76 mp-559300 KLi(PO3)2 K1Li1P2O6 5.2264
77 mp-559987 LiAl(PO3)4 Li1Al1P4O12 5.7423
78 mp-560297 LiTaSiO5 Li1Ta1Si1O5 3.5714
79 mp-560518 RbLi2Be2F7 Rb1Li2Be2F7 7.2125
80 mp-560667 CsLi(PO3)2 Cs1Li1P2O6 5.2843
81 mp-560894 Li4Be3P3ClO12 Li4Be3P3Cl1O12 6.4154
82 mp-560949 BaLiCrF6 Ba1Li1Cr1F6 2.1413
83 mp-561011 Li2Ta2(OF2)3 Li2Ta2O3F6 3.8336
84 mp-561396 Li3CrF6 Li3Cr1F6 3.9644
85 mp-561430 LiLuF4 Li1Lu1F4 7.7542
86 mp-567628 Rb2LiDyBr6 Rb2Li1Dy1Br6 4.1439
87 mp-567652 Cs2LiYCl6 Cs2Li1Y1Cl6 4.8986
88 mp-570379 Cs2LiLuCl6 Cs2Li1Lu1Cl6 5.3872
89 mp-571527 Cs2LiInCl6 Cs2Li1In1Cl6 3.6618
90 mp-676109 Li3InCl6 Li3In1Cl6 3.3730
91 mp-676361 Li3ErCl6 Li3Er1Cl6 5.2109
92 mp-676483 NaLiZnP2O7 Na1Li1Zn1P2O7 4.0079
93 mp-684817 K2LiTa6(PO8)3 K2Li1Ta6P3O24 3.0471
94 mp-705887 Li2TiCr(PO4)3 Li2Ti1Cr1P3O12 2.4212
95 mp-740714 LiB5H2O9 Li1B5H2O9 6.0817
96 mp-759377 LiTi2(PO4)3 Li1Ti2P3O12 2.5726
97 mp-759793 LiTi2(PO4)3 Li1Ti2P3O12 2.6006
98 mp-771567 LiTi3MnCr(PO4)6 Li1Ti3Mn1Cr1P6O24 2.1254
99 mp-775597 Li3Cr2(PO4)3 Li3Cr2P3O12 2.7254
100 mp-780606 Li3Cr2(PO4)3 Li3Cr2P3O12 2.9721
101 mp-850414 LiB3P(HO3)3 Li1B3P1H3O9 5.7251
102 mp-989583 Rb2LiInCl6 Rb2Li1In1Cl6 2.4534
103 mp-1019606 Cs2Li2B2P4O15 Cs2Li2B2P4O15 5.3436
104 mp-1019609 Cs2Sr2Li3B3(PO4)6 Cs2Sr2Li3B3P6O24 5.9419
105 mp-1019708 CsBaLiP2O7 Cs1Ba1Li1P2O7 5.2105
106 mp-1019715 CsLi(B3O5)2 Cs1Li1B6O10 5.2081
107 mp-1019778 K2Li3B(P2O7)2 K2Li3B1P4O14 6.1802
108 mp-1019782 K2LiB(PO4)2 K2Li1B1P2O8 5.5004
109 mp-1019794 K3LiP2O7 K3Li1P2O7 4.6083
110 mp-1020014 Li3B11O18 Li3B11O18 5.5447
111 mp-1020015 Li2B3PO8 Li2B3P1O8 5.4366
112 mp-1020109 LiMg3P3O11 Li1Mg3P3O11 5.3095
113 mp-1020146 Na2LiB5(PO7)2 Na2Li1B5P2O14 5.2247
114 mp-1020164 Na3LiP2O7 Na3Li1P2O7 4.8511
115 mp-1020646 NaLi2B(PO4)2 Na1Li2B1P2O8 5.8333
116 mp-1020705 Rb2Li3B(P2O7)2 Rb2Li3B1P4O14 5.5484
117 mp-1080679 LiTaF6 Li1Ta1F6 5.9681
118 mp-1110649 Rb2LiYF6 Rb2Li1Y1F6 6.8909
119 mp-1110679 Rb2LiYCl6 Rb2Li1Y1Cl6 4.9273
120 mp-1110684 Rb2LiBiCl6 Rb2Li1Bi1Cl6 3.6154
121 mp-1110869 K2LiBiCl6 K2Li1Bi1Cl6 3.6182
122 mp-1111110 K2LiScF6 K2Li1Sc1F6 6.7733
123 mp-1111126 K2LiLuCl6 K2Li1Lu1Cl6 5.0952
124 mp-1111446 Cs2LiErCl6 Cs2Li1Er1Cl6 5.1941
125 mp-1111841 Cs2LiNdCl6 Cs2Li1Nd1Cl6 4.8227
126 mp-1111927 K2LiCrF6 K2Li1Cr1F6 4.1644
127 mp-1112624 Cs2LiGdCl6 Cs2Li1Gd1Cl6 2.7820
128 mp-1112669 Cs2LiTbCl6 Cs2Li1Tb1Cl6 5.0434
129 mp-1112671 Cs2LiSmCl6 Cs2Li1Sm1Cl6 4.9508
130 mp-1112998 Cs2LiTmCl6 Cs2Li1Tm1Cl6 5.2527
131 mp-1113018 Cs2LiDyCl6 Cs2Li1Dy1Cl6 5.0917
132 mp-1113703 Rb2LiScF6 Rb2Li1Sc1F6 6.7042
133 mp-1113747 Rb2LiAlF6 Rb2Li1Al1F6 7.2480
134 mp-1113928 Rb2LiScCl6 Rb2Li1Sc1Cl6 3.7539
135 mp-1113971 Rb2LiTmCl6 Rb2Li1Tm1Cl6 5.2728
136 mp-1113976 Rb2LiLuCl6 Rb2Li1Lu1Cl6 5.2953
137 mp-1113980 Rb2LiDyCl6 Rb2Li1Dy1Cl6 5.1062
138 mp-1113981 Rb2LiErCl6 Rb2Li1Er1Cl6 5.2115
139 mp-1177545 Li3VFeP2(O4F)2 Li3V1Fe1P2O8F2 2.4464
140 mp-1185319 LiCl Li1Cl1 5.7373
141 mp-1188344 CsLiCl2 Cs1Li1Cl2 5.1073
142 mp-1189625 Cs2LiScCl6 Cs2Li1Sc1Cl6 3.8154
143 mp-1193222 LiMgAlF6 Li1Mg1Al1F6 7.5661
144 mp-1193269 Li2SiF6 Li2Si1F6 8.0844
145 mp-1194722 KLiTmF5 K1Li1Tm1F5 7.3809
146 mp-1195827 SrLiAlF6 Sr1Li1Al1F6 7.3233
147 mp-1196153 KLiYF5 K1Li1Y1F5 7.0274
148 mp-1196318 Cs2Li3B3P6(PbO12)2 Cs2Li3B3P6Pb2O24 5.0959
149 mp-1196457 Li2B3O4F3 Li2B3O4F3 6.5735
150 mp-1196828 NaLiMgPO4F Na1Li1Mg1P1O4F1 5.1228
151 mp-1196988 K5Li2PrF10 K5Li2Pr1F10 6.4766
152 mp-1199215 LiSm(PO3)4 Li1Sm1P4O12 6.0068
153 mp-1200615 Li4Zn(PO4)2 Li4Zn1P2O8 4.6914
154 mp-1200805 CsLi(B3O5)2 Cs1Li1B6O10 5.0250
155 mp-1202801 LiPO3 Li1P1O3 5.5832
156 mp-1205167 Na3LiY3P3CO15F2 Na3Li1Y3P3C1O15F2 4.5183
157 mp-1205883 Rb2LiHoCl6 Rb2Li1Ho1Cl6 5.1901
158 mp-1206808 Cs2LiAlF6 Cs2Li1Al1F6 6.8832
159 mp-1206962 LiTaF6 Li1Ta1F6 6.1518
160 mp-1208625 SrLiVF6 Sr1Li1V1F6 2.6226
161 mp-1208634 SrLiCrF6 Sr1Li1Cr1F6 4.3642
162 mp-1209980 NaLiBeF4 Na1Li1Be1F4 7.6765
163 mp-1209986 NaLiEr2F8 Na1Li1Er2F8 7.4719
164 mp-1209991 NaLiLu2F8 Na1Li1Lu2F8 7.2608
165 mp-1210003 NaLiHo2F8 Na1Li1Ho2F8 7.5674
166 mp-1210006 NaLiTm2F8 Na1Li1Tm2F8 7.5520
167 mp-1210400 Na3LiTi2F12 Na3Li1Ti2F12 4.7751
168 mp-1211020 LiGa(PO3)4 Li1Ga1P4O12 5.0646
169 mp-1211079 LiTb6B3O14 Li1Tb6B3O14 4.7094
170 mp-1211168 Li4Be3P3IO12 Li4Be3P3I1O12 5.3771
171 mp-1211435 KLiTbF5 K1Li1Tb1F5 7.3874
172 mp-1211459 KLiErF5 K1Li1Er1F5 7.4694
173 mp-1211461 KLiDyF5 K1Li1Dy1F5 7.3887
174 mp-1211480 KLiLuF5 K1Li1Lu1F5 7.4932
175 mp-1211494 KLiHoF5 K1Li1Ho1F5 7.3780
176 mp-1211585 KLiGdF5 K1Li1Gd1F5 4.5921
177 mp-1211621 LiZnP2HO7 Li1Zn1P2H1O7 4.4957
178 mp-1218822 Sr2LiB10H3O19 Sr2Li1B10H3O19 5.3061
179 mp-1222447 LiP5Pb2O15 Li1P5Pb2O15 4.6531
180 mp-1222492 Li3ErBr6 Li3Er1Br6 4.4222
181 mp-1222537 LiZr5TlF22 Li1Zr5Tl1F22 5.2244
182 mp-1222589 LiMgH14Cl3O7 Li1Mg1H14Cl3O7 5.3806
183 mp-1222810 Li2InP2HO8 Li2In1P2H1O8 3.9210
184 mp-1222849 Li2ScP2HO8 Li2Sc1P2H1O8 4.7658
185 mp-1223017 Li2TiCr(PO4)3 Li2Ti1Cr1P3O12 2.3334
186 mp-1223686 KLiZnP2O7 K1Li1Zn1P2O7 4.2648
energy_above_hull vred vox e_cathode e_electrolyte
0 0.000777 1.15 4.42 -7.88 -0.00
1 0.000000 1.05 6.60 -39.08 -0.00
2 0.002069 2.30 4.32 -35.78 -44.38
3 0.000000 2.54 4.95 -91.59 -42.17
4 0.000000 0.80 6.45 -22.73 -24.61
5 0.002916 2.57 4.83 -92.78 -43.88
6 0.000000 1.04 6.58 -37.94 -7.40
7 0.000000 2.12 4.14 -47.54 -42.34
8 0.000000 0.94 6.54 -23.66 -3.12
9 0.000000 0.63 6.35 0.00 -58.56
10 0.000000 1.90 6.67 -69.06 -53.09
11 0.000000 1.59 4.02 -26.99 -63.67
12 0.000000 2.36 4.65 -56.92 -91.72
13 0.000000 1.21 6.35 -48.70 -22.58
14 0.001649 0.82 6.40 -11.14 -31.45
15 0.000000 1.01 6.54 -35.13 -0.00
16 0.000000 1.97 4.58 -44.80 -10.42
17 0.000000 2.24 4.52 -48.15 -5.11
18 0.000000 1.12 6.45 -37.96 -21.65
19 0.000000 1.09 6.77 -41.41 -27.58
20 0.000000 0.69 4.19 -0.00 -0.00
21 0.000000 0.49 6.44 -19.10 -7.46
22 0.000000 2.15 5.12 -48.66 -91.91
23 0.000000 2.47 4.68 -29.66 -91.23
24 0.000000 1.25 4.05 -13.30 -18.14
25 0.000116 0.82 6.40 -11.14 -31.45
26 0.000000 1.01 6.65 -45.65 -0.00
27 0.003069 1.17 4.08 -0.00 -13.10
28 0.000000 1.30 4.22 -13.89 -0.00
29 0.000000 1.27 4.79 -13.75 -2.29
30 0.000000 2.58 4.93 -93.10 -44.34
31 0.000000 1.56 4.52 -21.66 -7.36
32 0.000000 2.17 4.64 -58.75 -36.22
33 0.000000 0.74 6.45 -18.10 -9.83
34 0.000000 2.46 5.01 -88.09 -37.15
35 0.000000 2.50 4.60 -65.42 -57.74
36 0.000503 2.56 4.04 -98.44 -51.48
37 0.000000 2.50 6.71 -89.88 -64.28
38 0.000000 2.28 4.55 -57.37 -23.78
39 0.000000 2.28 4.51 -57.86 -75.31
40 0.000934 2.17 4.64 -58.75 -36.22
41 0.001379 2.62 4.98 -92.56 -64.83
42 0.001368 2.59 4.18 -22.19 -85.40
43 0.000000 2.56 4.04 -98.44 -51.48
44 0.003625 2.41 4.02 -56.20 -71.63
45 0.000096 2.41 4.02 -56.20 -71.63
46 0.000000 2.47 4.23 -56.74 -44.15
47 0.002435 0.75 4.27 -53.83 -59.37
48 0.002785 -0.00 4.27 -0.00 -0.00
49 0.000000 2.30 4.32 -46.14 -9.11
50 0.000000 1.51 6.61 -69.18 -47.12
51 0.000000 2.48 4.98 -82.99 -33.02
52 0.002702 0.67 6.85 -64.80 -34.20
53 0.000000 2.61 5.13 -93.98 -90.06
54 0.000318 2.45 4.04 -64.18 -53.30
55 0.000000 1.02 6.43 -46.93 -39.10
56 0.000000 2.26 4.42 -45.93 -88.36
57 0.000000 1.70 4.53 -21.57 -0.00
58 0.000128 2.30 4.32 -46.14 -9.11
59 0.002748 2.60 4.82 -93.77 -45.40
60 0.001384 1.42 6.47 -71.97 -50.57
61 0.000289 2.59 4.74 -85.99 -57.70
62 0.000250 0.32 6.08 -6.51 -36.36
63 0.000322 0.36 6.53 -14.67 -0.00
64 0.004681 2.07 4.12 -29.49 -34.65
65 0.000000 2.34 5.21 -61.14 -76.47
66 0.004691 2.54 4.85 -91.69 -42.32
67 0.000000 0.82 6.40 -11.14 -31.45
68 0.002511 2.48 4.98 -82.99 -33.02
69 0.000123 2.10 4.19 -23.69 -63.87
70 0.000000 2.47 6.73 -54.02 -72.23
71 0.000000 0.45 5.84 -0.00 -97.77
72 0.000000 1.91 4.80 -57.78 -0.00
73 0.004266 0.43 6.53 -14.15 -19.65
74 0.000136 1.27 4.79 -13.75 -2.29
75 0.000000 2.40 5.04 -69.22 -53.12
76 0.004966 2.40 5.04 -69.22 -53.12
77 0.002419 2.59 4.98 -93.41 -44.81
78 0.000000 1.39 4.09 -10.03 -28.22
79 0.000000 0.84 6.08 -32.90 -8.92
80 0.000000 2.34 5.08 -58.58 -67.60
81 0.000000 1.71 4.60 -22.18 -0.00
82 0.000000 2.18 4.94 -84.57 -94.37
83 0.000000 1.70 4.83 -51.13 -44.41
84 0.000000 2.26 5.01 -59.07 -72.15
85 0.000000 0.29 6.66 -19.28 -0.00
86 0.000000 0.55 4.03 -36.82 -20.14
87 0.000000 0.43 4.29 -19.39 -10.94
88 0.000000 0.42 4.81 -30.20 -7.72
89 0.000000 2.02 4.32 -7.66 -52.23
90 0.000000 2.63 4.32 -39.20 -90.28
91 0.000000 0.71 4.27 -59.38 -42.22
92 0.000000 2.36 4.40 -52.87 -81.94
93 0.000000 1.95 4.43 -33.55 -51.25
94 0.000818 2.31 4.26 -56.13 -49.40
95 0.000000 1.93 4.66 -24.18 -0.00
96 0.003521 2.17 4.64 -58.75 -36.22
97 0.001494 2.17 4.64 -58.75 -36.22
98 0.000114 2.45 4.04 -64.18 -53.30
99 0.004680 2.41 4.02 -56.20 -71.63
100 0.000000 2.41 4.02 -56.20 -71.63
101 0.002207 2.32 4.19 -58.63 -14.82
102 0.000000 2.12 4.70 -15.94 -55.99
103 0.000000 2.14 4.50 -60.12 -40.06
104 0.000000 2.10 4.39 -49.97 -34.91
105 0.000000 1.79 4.18 -16.78 -73.05
106 0.000000 1.15 4.42 -7.88 -0.00
107 0.000000 2.25 4.38 -61.96 -35.22
108 0.000000 2.06 4.35 -43.04 -48.53
109 0.000000 1.65 4.37 -13.80 -74.78
110 0.000000 1.93 4.41 -29.42 -0.31
111 0.000000 2.24 4.20 -57.72 -4.27
112 0.000000 2.27 4.35 -39.39 -5.61
113 0.000000 2.13 4.51 -53.00 -9.05
114 0.000000 2.25 4.17 -29.74 -48.34
115 0.000000 2.28 4.27 -63.86 -19.66
116 0.000000 2.17 4.42 -54.71 -42.70
117 0.003861 1.87 7.22 -83.23 -65.27
118 0.000000 0.50 5.77 -6.36 -87.81
119 0.004949 0.59 4.27 -24.27 -12.64
120 0.000000 2.23 4.66 -16.29 -58.42
121 0.000000 2.36 4.39 -33.11 -80.07
122 0.000000 0.39 6.16 -6.12 -33.47
123 0.000000 0.58 4.64 -47.60 -20.62
124 0.000000 0.51 4.29 -24.65 -13.66
125 0.000000 0.60 4.28 -18.46 -33.18
126 0.000000 1.86 5.51 -31.00 -92.61
127 0.000000 0.44 4.29 -15.37 -10.09
128 0.000000 0.42 4.59 -22.49 -9.17
129 0.000000 0.46 4.49 -18.83 -26.72
130 0.000000 0.42 4.29 -27.41 -6.53
131 0.000000 0.42 4.29 -21.81 -9.76
132 0.000000 0.46 5.74 -10.59 -44.47
133 0.000633 1.06 5.76 -22.58 -59.28
134 0.000000 0.69 4.63 -45.68 -23.23
135 0.000000 0.59 4.33 -33.22 -10.17
136 0.000000 0.58 4.33 -35.44 -10.39
137 0.003814 0.57 4.27 -27.73 -11.39
138 0.000186 0.59 4.27 -30.73 -23.77
139 0.000000 1.79 4.36 -26.95 -24.21
140 0.000000 -0.00 4.27 -0.00 -0.00
141 0.000000 -0.00 4.30 -0.00 -0.00
142 0.000000 0.65 4.31 -37.38 -21.57
143 0.000000 1.23 6.51 -45.72 -0.00
144 0.000000 1.83 6.65 -84.07 -8.47
145 0.002222 0.26 6.20 -8.02 -14.29
146 0.001455 1.04 6.58 -37.94 -7.40
147 0.001360 0.32 6.08 -6.51 -36.36
148 0.000000 2.18 4.55 -65.04 -60.80
149 0.000000 1.87 4.44 -64.08 -0.00
150 0.000000 1.50 4.21 -7.43 -19.40
151 0.000000 0.45 5.84 -0.00 -90.29
152 0.000000 2.50 5.02 -90.13 -40.08
153 0.000799 2.10 4.19 -23.69 -63.87
154 0.000277 1.15 4.42 -7.88 -0.00
155 0.000990 2.48 4.98 -82.99 -33.02
156 0.000000 2.10 4.12 -11.50 -59.42
157 0.002266 0.58 4.27 -29.66 -10.91
158 0.000000 0.82 6.56 -9.62 -31.91
159 0.000000 1.87 7.22 -83.23 -65.27
160 0.000000 2.19 4.18 -94.63 -90.53
161 0.000000 2.32 5.76 -59.81 -76.49
162 0.003455 0.88 6.45 -33.03 -19.50
163 0.000000 0.32 6.52 -14.24 -0.00
164 0.000000 0.46 6.98 -19.40 -21.41
165 0.000000 0.33 6.50 -14.51 -0.00
166 0.000000 0.30 9.67 -16.67 -0.00
167 0.000000 1.82 6.71 -53.79 -48.26
168 0.000000 2.68 5.22 -96.97 -84.01
169 0.000000 0.88 4.35 -0.00 -85.97
170 0.000000 1.72 4.04 -27.29 -0.00
171 0.000000 0.29 6.12 -4.80 -23.01
172 0.001486 0.28 6.10 -6.30 -22.16
173 0.000000 0.29 6.13 -4.87 -22.46
174 0.000000 0.27 6.09 -13.64 -37.85
175 0.000000 0.28 6.13 -6.22 -22.19
176 0.000000 0.38 6.42 -7.41 -51.61
177 0.000000 2.52 4.61 -68.95 -82.75
178 0.000000 1.84 4.23 -12.91 -18.06
179 0.000000 2.55 5.08 -88.68 -96.50
180 0.000000 0.67 6.85 -64.80 -34.20
181 0.000000 1.96 4.85 -73.69 -66.84
182 0.001230 1.90 4.10 -11.05 -43.94
183 0.000000 2.35 4.22 -46.94 -79.92
184 0.000000 2.24 4.24 -36.75 -4.54
185 0.000000 2.31 4.26 -56.13 -49.40
186 0.001313 2.26 4.42 -45.93 -88.36
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离子导电性筛选
经历了4轮筛选后，我们共获得了186种候选材料（文献184）。接下来可以根据离子导电性进一步缩小筛选的范围。可以通过以下两个方面：
- 文献调研：剔除被文献报道为低导电性的体系。
- 第一性原理计算：计算材料的离子迁移势垒、扩散系数，与已知的优秀电解质进行比较，从而进一步筛选出潜在的高性能包覆材料。
本部分内容只是为了筛选流程的完整性，关于Li离子输运性质的评估，不在本notebook中进行。
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