{ "cells": [ { "cell_type": "markdown", "id": "25d5b0d5-f330-4dcb-9b7c-f57c4bea9596", "metadata": {}, "source": [ "# Validation of the potentials\n", "\n", "Once we have the fitted potentials, it is necessary to validate them in order to assess their quality with respect to applications.\n", "\n", "In this exercise, we use the fitted potentials and perform some basic calculations." ] }, { "cell_type": "markdown", "id": "4756d4c9-304a-4ccc-b772-ba67d008c5a4", "metadata": {}, "source": [ "## Import the fitted potentials for Li-Al (from earlier excercise)\n", "\n", "The same directory contains a `helper.py` file which among other things, also contains the necessary specifications of each of the potentials that we will use today. Individual potentials are descrbed in the LAMMPS format as:\n", "```\n", "pot_eam = pd.DataFrame({\n", " 'Name': ['LiAl_eam'],\n", " 'Filename': [[\"../potentials/AlLi.eam.fs\")]],\n", " 'Model': [\"EAM\"],\n", " 'Species': [['Li', 'Al']],\n", " 'Config': [['pair_style eam/fs\\n', 'pair_coeff * * AlLi.eam.fs Li Al\\n']]\n", "})\n", "\n", "```\n", "A list of such DataFrames describing the potentials is saved in a list called `potentials_list`. We import the list as:" ] }, { "cell_type": "code", "execution_count": 1, "id": "b90e0ac0", "metadata": {}, "outputs": [ { "data": { "text/html": [ "
\n", " | Name | \n", "Filename | \n", "Model | \n", "Species | \n", "Config | \n", "
---|---|---|---|---|---|
0 | \n", "LiAl_yace | \n", "[/home/jovyan/workshop_preparation/potentials/... | \n", "ACE | \n", "[Al, Li] | \n", "[pair_style pace\\n, pair_coeff * * AlLi-6gen-1... | \n", "
\n", " | job_id | \n", "potential | \n", "ase_atoms | \n", "compound | \n", "crystal_structure | \n", "a | \n", "eq_vol | \n", "eq_bm | \n", "eq_energy | \n", "n_atoms | \n", "phase | \n", "
---|---|---|---|---|---|---|---|---|---|---|---|
0 | \n", "1140 | \n", "LiAl_eam | \n", "(Atom('Al', [0.0, 0.0, 0.0], index=0)) | \n", "Al | \n", "fcc | \n", "4.039967 | \n", "16.495612 | \n", "85.876912 | \n", "-3.483097 | \n", "1 | \n", "Al_fcc | \n", "
1 | \n", "1153 | \n", "LiAl_eam | \n", "(Atom('Al', [0.0, 0.0, 0.0], index=0)) | \n", "Al | \n", "bcc | \n", "3.898853 | \n", "16.147864 | \n", "48.620841 | \n", "-3.415312 | \n", "1 | \n", "Al_bcc | \n", "
2 | \n", "1166 | \n", "LiAl_eam | \n", "(Atom('Li', [0.0, 0.0, 0.0], index=0)) | \n", "Li | \n", "bcc | \n", "4.195477 | \n", "20.114514 | \n", "13.690609 | \n", "-1.757011 | \n", "1 | \n", "Li_bcc | \n", "
3 | \n", "1179 | \n", "LiAl_eam | \n", "(Atom('Li', [0.0, 0.0, 0.0], index=0)) | \n", "Li | \n", "fcc | \n", "4.253841 | \n", "19.241330 | \n", "13.985972 | \n", "-1.758107 | \n", "1 | \n", "Li_fcc | \n", "
4 | \n", "1192 | \n", "LiAl_eam | \n", "(Atom('Li', [4.359978178265943, 2.5172345748814795, 1.7799536377360747], index=0), Atom('Li', [6.53996726740165, 3.775851862320358, 2.669930456604317], index=1), Atom('Al', [-3.964456982410852e-12... | \n", "Li2Al2 | \n", "cubic | \n", "6.165940 | \n", "58.604895 | \n", "100.347240 | \n", "-11.074362 | \n", "4 | \n", "Li2Al2_cubic | \n", "
5 | \n", "1205 | \n", "LiAl_eam | \n", "(Atom('Li', [0.0, 0.0, 0.0], index=0), Atom('Al', [1.9825515172760235, 1.9825515172760237, 2.427925369776811e-16], index=1), Atom('Al', [1.9825515172760235, 1.2139626848884054e-16, 1.9825515172760... | \n", "LiAl3 | \n", "cubic | \n", "5.607502 | \n", "62.227580 | \n", "51.472656 | \n", "-12.774590 | \n", "4 | \n", "LiAl3_cubic | \n", "
6 | \n", "1218 | \n", "LiAl_eam | \n", "(Atom('Li', [4.9874611628416465, 1.0099045365192156, 0.8188840806477526], index=0), Atom('Li', [3.1237816780987666, 1.455730745331952, 2.673723152073369], index=1), Atom('Li', [-3.4421956688209843... | \n", "Li9Al4 | \n", "monoclinic | \n", "13.023701 | \n", "190.504374 | \n", "53.125276 | \n", "-28.970054 | \n", "13 | \n", "Li9Al4_monoclinic | \n", "
7 | \n", "1231 | \n", "LiAl_eam | \n", "(Atom('Al', [2.1548001975659234, 1.244075358781918, 1.861784175000869], index=0), Atom('Al', [-2.154798282819334, 3.732223313213554, 2.6646760238080542], index=1), Atom('Li', [8.560563403365654e-0... | \n", "Li3Al2 | \n", "trigonal | \n", "6.094693 | \n", "72.810229 | \n", "69.231669 | \n", "-12.413856 | \n", "5 | \n", "Li3Al2_trigonal | \n", "
8 | \n", "1244 | \n", "LiAl_eam | \n", "(Atom('Li', [2.142967147985671, 1.2372426587287435, 7.662120717536293], index=0), Atom('Li', [-8.783761113500244e-10, 2.4744853189563414, 0.5913679335098909], index=1), Atom('Li', [-8.783761113500... | \n", "Li4Al4 | \n", "cubic | \n", "6.061226 | \n", "131.389799 | \n", "71.221355 | \n", "-20.506570 | \n", "8 | \n", "Li4Al4_cubic | \n", "
9 | \n", "1257 | \n", "RuNNer-AlLi | \n", "(Atom('Al', [0.0, 0.0, 0.0], index=0)) | \n", "Al | \n", "fcc | \n", "4.025259 | \n", "16.355737 | \n", "76.669339 | \n", "-3.484016 | \n", "1 | \n", "Al_fcc | \n", "
10 | \n", "1270 | \n", "RuNNer-AlLi | \n", "(Atom('Al', [0.0, 0.0, 0.0], index=0)) | \n", "Al | \n", "bcc | \n", "3.958447 | \n", "16.870137 | \n", "51.052272 | \n", "-3.432183 | \n", "1 | \n", "Al_bcc | \n", "
11 | \n", "1283 | \n", "RuNNer-AlLi | \n", "(Atom('Li', [0.0, 0.0, 0.0], index=0)) | \n", "Li | \n", "bcc | \n", "4.211118 | \n", "20.286595 | \n", "8.517306 | \n", "-1.755918 | \n", "1 | \n", "Li_bcc | \n", "
12 | \n", "1296 | \n", "RuNNer-AlLi | \n", "(Atom('Li', [0.0, 0.0, 0.0], index=0)) | \n", "Li | \n", "fcc | \n", "3.967043 | \n", "15.678901 | \n", "147.215464 | \n", "-1.769260 | \n", "1 | \n", "Li_fcc | \n", "
13 | \n", "1309 | \n", "RuNNer-AlLi | \n", "(Atom('Li', [4.509081801264686, 2.603319591757272, 1.8408249369278522], index=0), Atom('Li', [6.763622701898693, 3.90497938763465, 2.7612374053913604], index=1), Atom('Al', [-3.844724064520768e-12... | \n", "Li2Al2 | \n", "cubic | \n", "6.376805 | \n", "64.816143 | \n", "57.934650 | \n", "-11.212634 | \n", "4 | \n", "Li2Al2_cubic | \n", "
14 | \n", "1322 | \n", "RuNNer-AlLi | \n", "(Atom('Li', [0.0, 0.0, 0.0], index=0), Atom('Al', [2.0154153406879987, 2.0154153406879987, 2.46817194592603e-16], index=1), Atom('Al', [2.0154153406879987, 1.234085972963015e-16, 2.015415340687998... | \n", "LiAl3 | \n", "cubic | \n", "5.700455 | \n", "65.403086 | \n", "59.308440 | \n", "-12.574696 | \n", "4 | \n", "LiAl3_cubic | \n", "
15 | \n", "1335 | \n", "RuNNer-AlLi | \n", "(Atom('Li', [5.206051477294367, 1.0619663179427192, 0.8311820920214751], index=0), Atom('Li', [3.28638171437237, 1.5211864250363467, 2.7226207058417775], index=1), Atom('Li', [-3.6198784902055765,... | \n", "Li9Al4 | \n", "monoclinic | \n", "13.640614 | \n", "218.932018 | \n", "33.874957 | \n", "-31.820765 | \n", "13 | \n", "Li9Al4_monoclinic | \n", "
16 | \n", "1348 | \n", "RuNNer-AlLi | \n", "(Atom('Al', [2.2338755345732753, 1.289729472183878, 1.9126243306628208], index=0), Atom('Al', [-2.233873547699001, 3.869185551846968, 2.7799443936883206], index=1), Atom('Li', [9.007133262260959e-... | \n", "Li3Al2 | \n", "trigonal | \n", "6.318351 | \n", "81.143544 | \n", "44.574696 | \n", "-13.185198 | \n", "5 | \n", "Li3Al2_trigonal | \n", "
17 | \n", "1361 | \n", "RuNNer-AlLi | \n", "(Atom('Li', [2.220260976080854, 1.2818682724036983, 7.872085429446316], index=0), Atom('Li', [1.722758777253687e-10, 2.5637365444716322, 0.6790950189344616], index=1), Atom('Li', [1.72275877725368... | \n", "Li4Al4 | \n", "cubic | \n", "6.279846 | \n", "146.014891 | \n", "37.664442 | \n", "-21.680919 | \n", "8 | \n", "Li4Al4_cubic | \n", "
18 | \n", "1393 | \n", "LiAl_yace | \n", "(Atom('Al', [0.0, 0.0, 0.0], index=0)) | \n", "Al | \n", "fcc | \n", "4.044553 | \n", "16.541594 | \n", "87.130427 | \n", "-3.478909 | \n", "1 | \n", "Al_fcc | \n", "
19 | \n", "1406 | \n", "LiAl_yace | \n", "(Atom('Al', [0.0, 0.0, 0.0], index=0)) | \n", "Al | \n", "bcc | \n", "3.953036 | \n", "16.811334 | \n", "72.667242 | \n", "-3.388831 | \n", "1 | \n", "Al_bcc | \n", "
20 | \n", "1419 | \n", "LiAl_yace | \n", "(Atom('Li', [0.0, 0.0, 0.0], index=0)) | \n", "Li | \n", "bcc | \n", "4.216389 | \n", "20.403222 | \n", "15.823747 | \n", "-1.756104 | \n", "1 | \n", "Li_bcc | \n", "
21 | \n", "1435 | \n", "LiAl_yace | \n", "(Atom('Li', [0.0, 0.0, 0.0], index=0)) | \n", "Li | \n", "fcc | \n", "4.331457 | \n", "20.318983 | \n", "14.231625 | \n", "-1.755594 | \n", "1 | \n", "Li_fcc | \n", "
22 | \n", "1451 | \n", "LiAl_yace | \n", "(Atom('Li', [4.5021943685456485, 2.599343130623782, 1.8380131542949232], index=0), Atom('Li', [6.753291552821257, 3.8990146959337566, 2.7570197314419675], index=1), Atom('Al', [-3.838851410290508e... | \n", "Li2Al2 | \n", "cubic | \n", "6.367064 | \n", "64.521799 | \n", "46.107162 | \n", "-11.185880 | \n", "4 | \n", "Li2Al2_cubic | \n", "
23 | \n", "1464 | \n", "LiAl_yace | \n", "(Atom('Li', [0.0, 0.0, 0.0], index=0), Atom('Al', [2.0106543994993293, 2.0106543994993293, 2.462341474538397e-16], index=1), Atom('Al', [2.0106543994993293, 1.2311707372691985e-16, 2.0106543994993... | \n", "LiAl3 | \n", "cubic | \n", "5.686989 | \n", "65.028366 | \n", "66.254925 | \n", "-12.569153 | \n", "4 | \n", "LiAl3_cubic | \n", "
24 | \n", "1480 | \n", "LiAl_yace | \n", "(Atom('Li', [5.141009159558869, 1.0571139195527752, 0.820249453790277], index=0), Atom('Li', [3.2705789348169056, 1.5045550288016276, 2.715159327393234], index=1), Atom('Li', [-3.601125467999465, ... | \n", "Li9Al4 | \n", "monoclinic | \n", "13.519944 | \n", "213.136118 | \n", "33.963240 | \n", "-31.796316 | \n", "13 | \n", "Li9Al4_monoclinic | \n", "
25 | \n", "1493 | \n", "LiAl_yace | \n", "(Atom('Al', [2.2270976540671734, 1.2858164055924044, 1.9025646270076813], index=0), Atom('Al', [-2.227095628822777, 3.8574462424884515, 2.7757665665986657], index=1), Atom('Li', [8.407589514518869... | \n", "Li3Al2 | \n", "trigonal | \n", "6.299181 | \n", "80.375104 | \n", "39.643133 | \n", "-13.138303 | \n", "5 | \n", "Li3Al2_trigonal | \n", "
26 | \n", "1506 | \n", "LiAl_yace | \n", "(Atom('Li', [2.2269869888586107, 1.285751535686306, 7.864026721150146], index=0), Atom('Li', [-1.5554058443124377e-09, 2.571503074062492, 0.7130584901440213], index=1), Atom('Li', [-1.555405844312... | \n", "Li4Al4 | \n", "cubic | \n", "6.298870 | \n", "147.356944 | \n", "46.701117 | \n", "-21.607231 | \n", "8 | \n", "Li4Al4_cubic | \n", "
\n", " | job_id | \n", "potential | \n", "ase_atoms | \n", "compound | \n", "crystal_structure | \n", "a | \n", "eq_vol | \n", "eq_bm | \n", "eq_energy | \n", "n_atoms | \n", "phase | \n", "
---|---|---|---|---|---|---|---|---|---|---|---|
0 | \n", "1140 | \n", "LiAl_eam | \n", "(Atom('Al', [0.0, 0.0, 0.0], index=0)) | \n", "Al | \n", "fcc | \n", "4.039967 | \n", "16.495612 | \n", "85.876912 | \n", "-3.483097 | \n", "1 | \n", "Al_fcc | \n", "
2 | \n", "1166 | \n", "LiAl_eam | \n", "(Atom('Li', [0.0, 0.0, 0.0], index=0)) | \n", "Li | \n", "bcc | \n", "4.195477 | \n", "20.114514 | \n", "13.690609 | \n", "-1.757011 | \n", "1 | \n", "Li_bcc | \n", "
4 | \n", "1192 | \n", "LiAl_eam | \n", "(Atom('Li', [4.359978178265943, 2.5172345748814795, 1.7799536377360747], index=0), Atom('Li', [6.53996726740165, 3.775851862320358, 2.669930456604317], index=1), Atom('Al', [-3.964456982410852e-12... | \n", "Li2Al2 | \n", "cubic | \n", "6.165940 | \n", "58.604895 | \n", "100.347240 | \n", "-11.074362 | \n", "4 | \n", "Li2Al2_cubic | \n", "
5 | \n", "1205 | \n", "LiAl_eam | \n", "(Atom('Li', [0.0, 0.0, 0.0], index=0), Atom('Al', [1.9825515172760235, 1.9825515172760237, 2.427925369776811e-16], index=1), Atom('Al', [1.9825515172760235, 1.2139626848884054e-16, 1.9825515172760... | \n", "LiAl3 | \n", "cubic | \n", "5.607502 | \n", "62.227580 | \n", "51.472656 | \n", "-12.774590 | \n", "4 | \n", "LiAl3_cubic | \n", "
9 | \n", "1257 | \n", "RuNNer-AlLi | \n", "(Atom('Al', [0.0, 0.0, 0.0], index=0)) | \n", "Al | \n", "fcc | \n", "4.025259 | \n", "16.355737 | \n", "76.669339 | \n", "-3.484016 | \n", "1 | \n", "Al_fcc | \n", "
11 | \n", "1283 | \n", "RuNNer-AlLi | \n", "(Atom('Li', [0.0, 0.0, 0.0], index=0)) | \n", "Li | \n", "bcc | \n", "4.211118 | \n", "20.286595 | \n", "8.517306 | \n", "-1.755918 | \n", "1 | \n", "Li_bcc | \n", "
13 | \n", "1309 | \n", "RuNNer-AlLi | \n", "(Atom('Li', [4.509081801264686, 2.603319591757272, 1.8408249369278522], index=0), Atom('Li', [6.763622701898693, 3.90497938763465, 2.7612374053913604], index=1), Atom('Al', [-3.844724064520768e-12... | \n", "Li2Al2 | \n", "cubic | \n", "6.376805 | \n", "64.816143 | \n", "57.934650 | \n", "-11.212634 | \n", "4 | \n", "Li2Al2_cubic | \n", "
14 | \n", "1322 | \n", "RuNNer-AlLi | \n", "(Atom('Li', [0.0, 0.0, 0.0], index=0), Atom('Al', [2.0154153406879987, 2.0154153406879987, 2.46817194592603e-16], index=1), Atom('Al', [2.0154153406879987, 1.234085972963015e-16, 2.015415340687998... | \n", "LiAl3 | \n", "cubic | \n", "5.700455 | \n", "65.403086 | \n", "59.308440 | \n", "-12.574696 | \n", "4 | \n", "LiAl3_cubic | \n", "
18 | \n", "1393 | \n", "LiAl_yace | \n", "(Atom('Al', [0.0, 0.0, 0.0], index=0)) | \n", "Al | \n", "fcc | \n", "4.044553 | \n", "16.541594 | \n", "87.130427 | \n", "-3.478909 | \n", "1 | \n", "Al_fcc | \n", "
20 | \n", "1419 | \n", "LiAl_yace | \n", "(Atom('Li', [0.0, 0.0, 0.0], index=0)) | \n", "Li | \n", "bcc | \n", "4.216389 | \n", "20.403222 | \n", "15.823747 | \n", "-1.756104 | \n", "1 | \n", "Li_bcc | \n", "
22 | \n", "1451 | \n", "LiAl_yace | \n", "(Atom('Li', [4.5021943685456485, 2.599343130623782, 1.8380131542949232], index=0), Atom('Li', [6.753291552821257, 3.8990146959337566, 2.7570197314419675], index=1), Atom('Al', [-3.838851410290508e... | \n", "Li2Al2 | \n", "cubic | \n", "6.367064 | \n", "64.521799 | \n", "46.107162 | \n", "-11.185880 | \n", "4 | \n", "Li2Al2_cubic | \n", "
23 | \n", "1464 | \n", "LiAl_yace | \n", "(Atom('Li', [0.0, 0.0, 0.0], index=0), Atom('Al', [2.0106543994993293, 2.0106543994993293, 2.462341474538397e-16], index=1), Atom('Al', [2.0106543994993293, 1.2311707372691985e-16, 2.0106543994993... | \n", "LiAl3 | \n", "cubic | \n", "5.686989 | \n", "65.028366 | \n", "66.254925 | \n", "-12.569153 | \n", "4 | \n", "LiAl3_cubic | \n", "
\n", " | job_id | \n", "potential | \n", "C11 | \n", "C12 | \n", "C44 | \n", "compound | \n", "crystal_structure | \n", "phase | \n", "
---|---|---|---|---|---|---|---|---|
0 | \n", "1524 | \n", "LiAl_eam | \n", "120.339279 | \n", "66.483631 | \n", "45.515458 | \n", "Al | \n", "fcc | \n", "Al_fcc | \n", "
1 | \n", "1540 | \n", "LiAl_eam | \n", "16.740018 | \n", "11.018163 | \n", "12.688217 | \n", "Li | \n", "bcc | \n", "Li_bcc | \n", "
2 | \n", "1556 | \n", "LiAl_eam | \n", "179.464635 | \n", "54.231219 | \n", "47.889040 | \n", "Li2Al2 | \n", "cubic | \n", "Li2Al2_cubic | \n", "
3 | \n", "1573 | \n", "LiAl_eam | \n", "65.443987 | \n", "47.601166 | \n", "28.002138 | \n", "LiAl3 | \n", "cubic | \n", "LiAl3_cubic | \n", "
4 | \n", "1590 | \n", "RuNNer-AlLi | \n", "119.613688 | \n", "59.261331 | \n", "57.671025 | \n", "Al | \n", "fcc | \n", "Al_fcc | \n", "
5 | \n", "1606 | \n", "RuNNer-AlLi | \n", "13.974565 | \n", "4.476591 | \n", "13.293350 | \n", "Li | \n", "bcc | \n", "Li_bcc | \n", "
6 | \n", "1622 | \n", "RuNNer-AlLi | \n", "124.404880 | \n", "20.665379 | \n", "42.673693 | \n", "Li2Al2 | \n", "cubic | \n", "Li2Al2_cubic | \n", "
7 | \n", "1639 | \n", "RuNNer-AlLi | \n", "88.575923 | \n", "50.190830 | \n", "48.202184 | \n", "LiAl3 | \n", "cubic | \n", "LiAl3_cubic | \n", "
8 | \n", "1685 | \n", "LiAl_yace | \n", "133.807535 | \n", "62.693651 | \n", "40.423203 | \n", "Al | \n", "fcc | \n", "Al_fcc | \n", "
9 | \n", "1701 | \n", "LiAl_yace | \n", "18.307762 | \n", "13.775557 | \n", "12.106574 | \n", "Li | \n", "bcc | \n", "Li_bcc | \n", "
10 | \n", "1717 | \n", "LiAl_yace | \n", "114.275413 | \n", "13.925574 | \n", "42.537995 | \n", "Li2Al2 | \n", "cubic | \n", "Li2Al2_cubic | \n", "
11 | \n", "1734 | \n", "LiAl_yace | \n", "112.037951 | \n", "42.770574 | \n", "45.206508 | \n", "LiAl3 | \n", "cubic | \n", "LiAl3_cubic | \n", "
\n", " | job_id | \n", "potential | \n", "ase_atoms | \n", "compound | \n", "crystal_structure | \n", "a | \n", "eq_vol | \n", "eq_bm | \n", "eq_energy | \n", "n_atoms | \n", "phase | \n", "
---|---|---|---|---|---|---|---|---|---|---|---|
0 | \n", "1140 | \n", "LiAl_eam | \n", "(Atom('Al', [0.0, 0.0, 0.0], index=0)) | \n", "Al | \n", "fcc | \n", "4.039967 | \n", "16.495612 | \n", "85.876912 | \n", "-3.483097 | \n", "1 | \n", "Al_fcc | \n", "
1 | \n", "1153 | \n", "LiAl_eam | \n", "(Atom('Al', [0.0, 0.0, 0.0], index=0)) | \n", "Al | \n", "bcc | \n", "3.898853 | \n", "16.147864 | \n", "48.620841 | \n", "-3.415312 | \n", "1 | \n", "Al_bcc | \n", "
\n", " | job_id | \n", "potential | \n", "ase_atoms | \n", "compound | \n", "crystal_structure | \n", "a | \n", "eq_vol | \n", "eq_bm | \n", "eq_energy | \n", "n_atoms | \n", "phase | \n", "comp_dict | \n", "n_Al | \n", "n_Li | \n", "cAl | \n", "cLi | \n", "E_form | \n", "E_form_per_atom | \n", "
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0 | \n", "1140 | \n", "LiAl_eam | \n", "(Atom('Al', [0.0, 0.0, 0.0], index=0)) | \n", "Al | \n", "fcc | \n", "4.039967 | \n", "16.495612 | \n", "85.876912 | \n", "-3.483097 | \n", "1 | \n", "Al_fcc | \n", "{'Al': 1} | \n", "1 | \n", "0 | \n", "100.000000 | \n", "0.000000 | \n", "0.000000 | \n", "0.000000 | \n", "
1 | \n", "1153 | \n", "LiAl_eam | \n", "(Atom('Al', [0.0, 0.0, 0.0], index=0)) | \n", "Al | \n", "bcc | \n", "3.898853 | \n", "16.147864 | \n", "48.620841 | \n", "-3.415312 | \n", "1 | \n", "Al_bcc | \n", "{'Al': 1} | \n", "1 | \n", "0 | \n", "100.000000 | \n", "0.000000 | \n", "0.067785 | \n", "67.785186 | \n", "
5 | \n", "1205 | \n", "LiAl_eam | \n", "(Atom('Li', [0.0, 0.0, 0.0], index=0), Atom('Al', [1.9825515172760235, 1.9825515172760237, 2.427925369776811e-16], index=1), Atom('Al', [1.9825515172760235, 1.2139626848884054e-16, 1.9825515172760... | \n", "LiAl3 | \n", "cubic | \n", "5.607502 | \n", "62.227580 | \n", "51.472656 | \n", "-12.774590 | \n", "4 | \n", "LiAl3_cubic | \n", "{'Li': 1, 'Al': 3} | \n", "3 | \n", "1 | \n", "75.000000 | \n", "25.000000 | \n", "-0.567192 | \n", "-141.797976 | \n", "
4 | \n", "1192 | \n", "LiAl_eam | \n", "(Atom('Li', [4.359978178265943, 2.5172345748814795, 1.7799536377360747], index=0), Atom('Li', [6.53996726740165, 3.775851862320358, 2.669930456604317], index=1), Atom('Al', [-3.964456982410852e-12... | \n", "Li2Al2 | \n", "cubic | \n", "6.165940 | \n", "58.604895 | \n", "100.347240 | \n", "-11.074362 | \n", "4 | \n", "Li2Al2_cubic | \n", "{'Li': 2, 'Al': 2} | \n", "2 | \n", "2 | \n", "50.000000 | \n", "50.000000 | \n", "-0.591954 | \n", "-147.988453 | \n", "
8 | \n", "1244 | \n", "LiAl_eam | \n", "(Atom('Li', [2.142967147985671, 1.2372426587287435, 7.662120717536293], index=0), Atom('Li', [-8.783761113500244e-10, 2.4744853189563414, 0.5913679335098909], index=1), Atom('Li', [-8.783761113500... | \n", "Li4Al4 | \n", "cubic | \n", "6.061226 | \n", "131.389799 | \n", "71.221355 | \n", "-20.506570 | \n", "8 | \n", "Li4Al4_cubic | \n", "{'Li': 4, 'Al': 4} | \n", "4 | \n", "4 | \n", "50.000000 | \n", "50.000000 | \n", "0.458247 | \n", "57.280860 | \n", "
7 | \n", "1231 | \n", "LiAl_eam | \n", "(Atom('Al', [2.1548001975659234, 1.244075358781918, 1.861784175000869], index=0), Atom('Al', [-2.154798282819334, 3.732223313213554, 2.6646760238080542], index=1), Atom('Li', [8.560563403365654e-0... | \n", "Li3Al2 | \n", "trigonal | \n", "6.094693 | \n", "72.810229 | \n", "69.231669 | \n", "-12.413856 | \n", "5 | \n", "Li3Al2_trigonal | \n", "{'Al': 2, 'Li': 3} | \n", "2 | \n", "3 | \n", "40.000000 | \n", "60.000000 | \n", "-0.173341 | \n", "-34.668107 | \n", "
6 | \n", "1218 | \n", "LiAl_eam | \n", "(Atom('Li', [4.9874611628416465, 1.0099045365192156, 0.8188840806477526], index=0), Atom('Li', [3.1237816780987666, 1.455730745331952, 2.673723152073369], index=1), Atom('Li', [-3.4421956688209843... | \n", "Li9Al4 | \n", "monoclinic | \n", "13.023701 | \n", "190.504374 | \n", "53.125276 | \n", "-28.970054 | \n", "13 | \n", "Li9Al4_monoclinic | \n", "{'Li': 9, 'Al': 4} | \n", "4 | \n", "9 | \n", "30.769231 | \n", "69.230769 | \n", "0.785300 | \n", "60.407664 | \n", "
2 | \n", "1166 | \n", "LiAl_eam | \n", "(Atom('Li', [0.0, 0.0, 0.0], index=0)) | \n", "Li | \n", "bcc | \n", "4.195477 | \n", "20.114514 | \n", "13.690609 | \n", "-1.757011 | \n", "1 | \n", "Li_bcc | \n", "{'Li': 1} | \n", "0 | \n", "1 | \n", "0.000000 | \n", "100.000000 | \n", "0.001096 | \n", "1.096047 | \n", "
3 | \n", "1179 | \n", "LiAl_eam | \n", "(Atom('Li', [0.0, 0.0, 0.0], index=0)) | \n", "Li | \n", "fcc | \n", "4.253841 | \n", "19.241330 | \n", "13.985972 | \n", "-1.758107 | \n", "1 | \n", "Li_fcc | \n", "{'Li': 1} | \n", "0 | \n", "1 | \n", "0.000000 | \n", "100.000000 | \n", "0.000000 | \n", "0.000000 | \n", "
9 | \n", "1257 | \n", "RuNNer-AlLi | \n", "(Atom('Al', [0.0, 0.0, 0.0], index=0)) | \n", "Al | \n", "fcc | \n", "4.025259 | \n", "16.355737 | \n", "76.669339 | \n", "-3.484016 | \n", "1 | \n", "Al_fcc | \n", "{'Al': 1} | \n", "1 | \n", "0 | \n", "100.000000 | \n", "0.000000 | \n", "0.000000 | \n", "0.000000 | \n", "
10 | \n", "1270 | \n", "RuNNer-AlLi | \n", "(Atom('Al', [0.0, 0.0, 0.0], index=0)) | \n", "Al | \n", "bcc | \n", "3.958447 | \n", "16.870137 | \n", "51.052272 | \n", "-3.432183 | \n", "1 | \n", "Al_bcc | \n", "{'Al': 1} | \n", "1 | \n", "0 | \n", "100.000000 | \n", "0.000000 | \n", "0.051832 | \n", "51.832389 | \n", "
14 | \n", "1322 | \n", "RuNNer-AlLi | \n", "(Atom('Li', [0.0, 0.0, 0.0], index=0), Atom('Al', [2.0154153406879987, 2.0154153406879987, 2.46817194592603e-16], index=1), Atom('Al', [2.0154153406879987, 1.234085972963015e-16, 2.015415340687998... | \n", "LiAl3 | \n", "cubic | \n", "5.700455 | \n", "65.403086 | \n", "59.308440 | \n", "-12.574696 | \n", "4 | \n", "LiAl3_cubic | \n", "{'Li': 1, 'Al': 3} | \n", "3 | \n", "1 | \n", "75.000000 | \n", "25.000000 | \n", "-0.353389 | \n", "-88.347230 | \n", "
13 | \n", "1309 | \n", "RuNNer-AlLi | \n", "(Atom('Li', [4.509081801264686, 2.603319591757272, 1.8408249369278522], index=0), Atom('Li', [6.763622701898693, 3.90497938763465, 2.7612374053913604], index=1), Atom('Al', [-3.844724064520768e-12... | \n", "Li2Al2 | \n", "cubic | \n", "6.376805 | \n", "64.816143 | \n", "57.934650 | \n", "-11.212634 | \n", "4 | \n", "Li2Al2_cubic | \n", "{'Li': 2, 'Al': 2} | \n", "2 | \n", "2 | \n", "50.000000 | \n", "50.000000 | \n", "-0.706083 | \n", "-176.520795 | \n", "
17 | \n", "1361 | \n", "RuNNer-AlLi | \n", "(Atom('Li', [2.220260976080854, 1.2818682724036983, 7.872085429446316], index=0), Atom('Li', [1.722758777253687e-10, 2.5637365444716322, 0.6790950189344616], index=1), Atom('Li', [1.72275877725368... | \n", "Li4Al4 | \n", "cubic | \n", "6.279846 | \n", "146.014891 | \n", "37.664442 | \n", "-21.680919 | \n", "8 | \n", "Li4Al4_cubic | \n", "{'Li': 4, 'Al': 4} | \n", "4 | \n", "4 | \n", "50.000000 | \n", "50.000000 | \n", "-0.667816 | \n", "-83.477017 | \n", "
16 | \n", "1348 | \n", "RuNNer-AlLi | \n", "(Atom('Al', [2.2338755345732753, 1.289729472183878, 1.9126243306628208], index=0), Atom('Al', [-2.233873547699001, 3.869185551846968, 2.7799443936883206], index=1), Atom('Li', [9.007133262260959e-... | \n", "Li3Al2 | \n", "trigonal | \n", "6.318351 | \n", "81.143544 | \n", "44.574696 | \n", "-13.185198 | \n", "5 | \n", "Li3Al2_trigonal | \n", "{'Al': 2, 'Li': 3} | \n", "2 | \n", "3 | \n", "40.000000 | \n", "60.000000 | \n", "-0.909387 | \n", "-181.877324 | \n", "
15 | \n", "1335 | \n", "RuNNer-AlLi | \n", "(Atom('Li', [5.206051477294367, 1.0619663179427192, 0.8311820920214751], index=0), Atom('Li', [3.28638171437237, 1.5211864250363467, 2.7226207058417775], index=1), Atom('Li', [-3.6198784902055765,... | \n", "Li9Al4 | \n", "monoclinic | \n", "13.640614 | \n", "218.932018 | \n", "33.874957 | \n", "-31.820765 | \n", "13 | \n", "Li9Al4_monoclinic | \n", "{'Li': 9, 'Al': 4} | \n", "4 | \n", "9 | \n", "30.769231 | \n", "69.230769 | \n", "-1.961363 | \n", "-150.874092 | \n", "
11 | \n", "1283 | \n", "RuNNer-AlLi | \n", "(Atom('Li', [0.0, 0.0, 0.0], index=0)) | \n", "Li | \n", "bcc | \n", "4.211118 | \n", "20.286595 | \n", "8.517306 | \n", "-1.755918 | \n", "1 | \n", "Li_bcc | \n", "{'Li': 1} | \n", "0 | \n", "1 | \n", "0.000000 | \n", "100.000000 | \n", "0.013342 | \n", "13.341610 | \n", "
12 | \n", "1296 | \n", "RuNNer-AlLi | \n", "(Atom('Li', [0.0, 0.0, 0.0], index=0)) | \n", "Li | \n", "fcc | \n", "3.967043 | \n", "15.678901 | \n", "147.215464 | \n", "-1.769260 | \n", "1 | \n", "Li_fcc | \n", "{'Li': 1} | \n", "0 | \n", "1 | \n", "0.000000 | \n", "100.000000 | \n", "0.000000 | \n", "0.000000 | \n", "
18 | \n", "1393 | \n", "LiAl_yace | \n", "(Atom('Al', [0.0, 0.0, 0.0], index=0)) | \n", "Al | \n", "fcc | \n", "4.044553 | \n", "16.541594 | \n", "87.130427 | \n", "-3.478909 | \n", "1 | \n", "Al_fcc | \n", "{'Al': 1} | \n", "1 | \n", "0 | \n", "100.000000 | \n", "0.000000 | \n", "0.000000 | \n", "0.000000 | \n", "
19 | \n", "1406 | \n", "LiAl_yace | \n", "(Atom('Al', [0.0, 0.0, 0.0], index=0)) | \n", "Al | \n", "bcc | \n", "3.953036 | \n", "16.811334 | \n", "72.667242 | \n", "-3.388831 | \n", "1 | \n", "Al_bcc | \n", "{'Al': 1} | \n", "1 | \n", "0 | \n", "100.000000 | \n", "0.000000 | \n", "0.090078 | \n", "90.077889 | \n", "
23 | \n", "1464 | \n", "LiAl_yace | \n", "(Atom('Li', [0.0, 0.0, 0.0], index=0), Atom('Al', [2.0106543994993293, 2.0106543994993293, 2.462341474538397e-16], index=1), Atom('Al', [2.0106543994993293, 1.2311707372691985e-16, 2.0106543994993... | \n", "LiAl3 | \n", "cubic | \n", "5.686989 | \n", "65.028366 | \n", "66.254925 | \n", "-12.569153 | \n", "4 | \n", "LiAl3_cubic | \n", "{'Li': 1, 'Al': 3} | \n", "3 | \n", "1 | \n", "75.000000 | \n", "25.000000 | \n", "-0.376321 | \n", "-94.080320 | \n", "
22 | \n", "1451 | \n", "LiAl_yace | \n", "(Atom('Li', [4.5021943685456485, 2.599343130623782, 1.8380131542949232], index=0), Atom('Li', [6.753291552821257, 3.8990146959337566, 2.7570197314419675], index=1), Atom('Al', [-3.838851410290508e... | \n", "Li2Al2 | \n", "cubic | \n", "6.367064 | \n", "64.521799 | \n", "46.107162 | \n", "-11.185880 | \n", "4 | \n", "Li2Al2_cubic | \n", "{'Li': 2, 'Al': 2} | \n", "2 | \n", "2 | \n", "50.000000 | \n", "50.000000 | \n", "-0.715855 | \n", "-178.963696 | \n", "
26 | \n", "1506 | \n", "LiAl_yace | \n", "(Atom('Li', [2.2269869888586107, 1.285751535686306, 7.864026721150146], index=0), Atom('Li', [-1.5554058443124377e-09, 2.571503074062492, 0.7130584901440213], index=1), Atom('Li', [-1.555405844312... | \n", "Li4Al4 | \n", "cubic | \n", "6.298870 | \n", "147.356944 | \n", "46.701117 | \n", "-21.607231 | \n", "8 | \n", "Li4Al4_cubic | \n", "{'Li': 4, 'Al': 4} | \n", "4 | \n", "4 | \n", "50.000000 | \n", "50.000000 | \n", "-0.667180 | \n", "-83.397512 | \n", "
25 | \n", "1493 | \n", "LiAl_yace | \n", "(Atom('Al', [2.2270976540671734, 1.2858164055924044, 1.9025646270076813], index=0), Atom('Al', [-2.227095628822777, 3.8574462424884515, 2.7757665665986657], index=1), Atom('Li', [8.407589514518869... | \n", "Li3Al2 | \n", "trigonal | \n", "6.299181 | \n", "80.375104 | \n", "39.643133 | \n", "-13.138303 | \n", "5 | \n", "Li3Al2_trigonal | \n", "{'Al': 2, 'Li': 3} | \n", "2 | \n", "3 | \n", "40.000000 | \n", "60.000000 | \n", "-0.912174 | \n", "-182.434806 | \n", "
24 | \n", "1480 | \n", "LiAl_yace | \n", "(Atom('Li', [5.141009159558869, 1.0571139195527752, 0.820249453790277], index=0), Atom('Li', [3.2705789348169056, 1.5045550288016276, 2.715159327393234], index=1), Atom('Li', [-3.601125467999465, ... | \n", "Li9Al4 | \n", "monoclinic | \n", "13.519944 | \n", "213.136118 | \n", "33.963240 | \n", "-31.796316 | \n", "13 | \n", "Li9Al4_monoclinic | \n", "{'Li': 9, 'Al': 4} | \n", "4 | \n", "9 | \n", "30.769231 | \n", "69.230769 | \n", "-2.075747 | \n", "-159.672835 | \n", "
20 | \n", "1419 | \n", "LiAl_yace | \n", "(Atom('Li', [0.0, 0.0, 0.0], index=0)) | \n", "Li | \n", "bcc | \n", "4.216389 | \n", "20.403222 | \n", "15.823747 | \n", "-1.756104 | \n", "1 | \n", "Li_bcc | \n", "{'Li': 1} | \n", "0 | \n", "1 | \n", "0.000000 | \n", "100.000000 | \n", "0.000000 | \n", "0.000000 | \n", "
21 | \n", "1435 | \n", "LiAl_yace | \n", "(Atom('Li', [0.0, 0.0, 0.0], index=0)) | \n", "Li | \n", "fcc | \n", "4.331457 | \n", "20.318983 | \n", "14.231625 | \n", "-1.755594 | \n", "1 | \n", "Li_fcc | \n", "{'Li': 1} | \n", "0 | \n", "1 | \n", "0.000000 | \n", "100.000000 | \n", "0.000509 | \n", "0.509341 | \n", "
\n", " | name | \n", "energy | \n", "vol | \n", "compound | \n", "ao | \n", "number_of_atoms | \n", "comp_dict | \n", "n_Al | \n", "n_Li | \n", "cAl | \n", "cLi | \n", "E_form | \n", "E_form_per_atom | \n", "
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
438 | \n", "/home/users/lysogy36/tools/VASP/Al-Li/DFT/Al_fcc/murn/strain_1_0/data.json | \n", "-13.930995 | \n", "16.484415 | \n", "Al_fcc | \n", "(Atom('Al', [0.0, 0.0, 0.0], index=0), Atom('Al', [0.0, 2.019983601551115, 2.019983601551115], index=1), Atom('Al', [2.019983601551115, 0.0, 2.019983601551115], index=2), Atom('Al', [2.01998360155... | \n", "4 | \n", "{'Al': 4} | \n", "4 | \n", "0 | \n", "100.000000 | \n", "0.000000 | \n", "0.000000 | \n", "0.000000 | \n", "
910 | \n", "/home/users/lysogy36/tools/VASP/Al-Li/DFT/LiAl3_mp-10890/murn/strain_1_0/data.json | \n", "-12.597018 | \n", "16.295840 | \n", "LiAl3_mp-10890 | \n", "(Atom('Li', [0.0, 0.0, 0.0], index=0), Atom('Al', [2.0122514573524146, 2.0122514573524146, 0.0], index=1), Atom('Al', [2.0122514573524146, 0.0, 2.0122514573524146], index=2), Atom('Al', [0.0, 2.01... | \n", "4 | \n", "{'Li': 1, 'Al': 3} | \n", "3 | \n", "1 | \n", "75.000000 | \n", "25.000000 | \n", "-0.392474 | \n", "-98.118408 | \n", "
1950 | \n", "/home/users/lysogy36/tools/VASP/Al-Li/DFT/LiAl_mp-1067/murn/strain_1_0/data.json | \n", "-11.204795 | \n", "16.028228 | \n", "LiAl_mp-1067 | \n", "(Atom('Li', [0.0, 0.0, 0.0], index=0), Atom('Li', [2.246243529971499, 1.2968693066945, 0.9170250810763773], index=1), Atom('Al', [4.492487059942998, 2.593738613389, 1.8340501621527545], index=2), ... | \n", "4 | \n", "{'Li': 2, 'Al': 2} | \n", "2 | \n", "2 | \n", "50.000000 | \n", "50.000000 | \n", "-0.726701 | \n", "-181.675339 | \n", "
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652 | \n", "/home/users/lysogy36/tools/VASP/Al-Li/DFT/Li3Al2_mp-16506/murn/strain_1_0/data.json | \n", "-13.176984 | \n", "16.098544 | \n", "Li3Al2_mp-16506 | \n", "(Atom('Li', [7.387307289355338, 3.3557842846492325, 2.205190367378745], index=0), Atom('Li', [4.984874333407062, 2.2644466100798333, 1.488038392346624], index=1), Atom('Li', [0.0, 0.0, 0.0], index... | \n", "5 | \n", "{'Li': 3, 'Al': 2} | \n", "2 | \n", "3 | \n", "40.000000 | \n", "60.000000 | \n", "-0.942593 | \n", "-188.518538 | \n", "
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