One of the commits during the past week broke the interactive visualisation of atomic

Indeed, pinning <div class="snippet-clipboard-content notranslate pos

On my browser (Firefox), all ngl widgets show errors like <div class="snippet-clip

The issue persists locally, even if I roll back to commit <code class="no

I am looking at the diff <div class="snippet-clipboard-content notranslate positio

Indeed, pinning <div class="snippet-clipboard-content notranslate position-relativ

nglview version for docs pinned in <a class="issue-link js-issue-link" data-error-text

Interactive visualisation of atomic structures in documentation is broken,about libatoms/matscipy

Comments (12)

hainm commented on July 16, 2024 1

Indeed, pinning
pip install nglview==3.0.8
solves the issue for me locally. This, of course, is only fighting the symptoms and we will need to come back here at some point to make widgets in the docs work as well with newer nglview versions.

(my random post): yeah, it's a known issue with latest version (3.1.1 and 3.1.0): jupyter-widgets/ipywidgets#3878

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jotelha commented on July 16, 2024

I have no idea why they broke, must be related to one of my commits. They also stopped working locally when I build the documentation on my machine now. I will try figure out the source of the issue systematically. If no objections, I might try to get online documentation previews (#214) into the workflows on they way, to better see such issues before merging into master in the future.

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threich commented on July 16, 2024

Great, thanks a lot for taking care of this! And I fully agree that online documentation previews would be super helpful.

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jotelha commented on July 16, 2024

The issue persists locally, even if I roll back to commit a4101ae, before I started working in the documentation. Before this week, I had no issues seeing the widgets in the docs locally, even during applying modifications to the docs. @threich , would you please check whether you get broken widgets as well when building the documentation locally from an older commit?

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jotelha commented on July 16, 2024

On my browser (Firefox), all ngl widgets show errors like

[Open Browser Console for more detailed log - Double click to close this message]
Failed to load model class 'NGLModel' from module 'nglview-js-widgets'
@https://cdn.jsdelivr.net/npm/[email protected]/dist/index.js:12109:4412
__webpack_require__@https://cdn.jsdelivr.net/npm/[email protected]/dist/index.js:20:30
@https://cdn.jsdelivr.net/npm/[email protected]/dist/index.js:69164:30
__webpack_require__@https://cdn.jsdelivr.net/npm/[email protected]/dist/index.js:20:30
@https://cdn.jsdelivr.net/npm/[email protected]/dist/index.js:69141:18
__webpack_require__@https://cdn.jsdelivr.net/npm/[email protected]/dist/index.js:20:30
@https://cdn.jsdelivr.net/npm/[email protected]/dist/index.js:63:18
@https://cdn.jsdelivr.net/npm/[email protected]/dist/index.js:66:10
execCb@https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1:12861
check@https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1:6577
enable@https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1:9363
init@https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1:5721
h@https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1:4287
completeLoad@https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1:12091
onScriptLoad@https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1:13016
EventListener.handleEvent*req.load@https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1:15875
load@https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1:12814
load@https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1:6203
fetch@https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1:6004
check@https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1:7268
enable@https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1:9363
enable@https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1:11918
newContext/enable/<@https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1:9220
bind/<@https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1:814
each@https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1:289
enable@https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1:8720
init@https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1:5721
newContext/makeRequire/o/<@https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1:11235
setTimeout handler*req.nextTick<@https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1:14846
o@https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1:11174
requirejs@https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1:14737
S/<@https://cdn.jsdelivr.net/npm/@jupyter-widgets/[email protected]/dist/embed-amd.js:26:39894
S@https://cdn.jsdelivr.net/npm/@jupyter-widgets/[email protected]/dist/embed-amd.js:26:39771
o@https://cdn.jsdelivr.net/npm/@jupyter-widgets/[email protected]/dist/embed-amd.js:26:40273
F/<@https://cdn.jsdelivr.net/npm/@jupyter-widgets/[email protected]/dist/embed-amd.js:26:40489
promise callback*F@https://cdn.jsdelivr.net/npm/@jupyter-widgets/[email protected]/dist/embed-amd.js:26:40359
loadClass/<@https://cdn.jsdelivr.net/npm/@jupyter-widgets/[email protected]/dist/embed-amd.js:16:642580
loadClass@https://cdn.jsdelivr.net/npm/@jupyter-widgets/[email protected]/dist/embed-amd.js:16:642426
loadModelClass@https://cdn.jsdelivr.net/npm/@jupyter-widgets/[email protected]/dist/embed-amd.js:16:329092
_make_model@https://cdn.jsdelivr.net/npm/@jupyter-widgets/[email protected]/dist/embed-amd.js:16:325472
new_model@https://cdn.jsdelivr.net/npm/@jupyter-widgets/[email protected]/dist/embed-amd.js:16:323061
set_state/

and the browser console shows messages like

ReferenceError: s is not defined
    <anonymous> ngl.esm.js:1
    Webpack 59
        __webpack_require__
        <anonymous>
        __webpack_require__
        <anonymous>
        __webpack_require__
        <anonymous>
        <anonymous>
        execCb
        check
        enable
        init
        h
        completeLoad
        onScriptLoad
        load
        load
        load
        fetch
        check
        enable
        enable
        enable
        bind
        each
        enable
        init
        o
        setTimeout handler*req.nextTick<
        o
        requirejs
        S
        S
        o
        F
        promise callback*F
        loadClass
        loadClass
        loadModelClass
        _make_model
        new_model
        set_state
        set_state
        promise callback*set_state
        I
        I
        I
        I
        promise callback*I
        <anonymous>
        execCb
        check
        enable
        init
        o
        setTimeout handler*req.nextTick<
        o
        requirejs
        <anonymous>
        <anonymous>
embed-amd.js:16:329143
    loadModelClass https://cdn.jsdelivr.net/npm/@jupyter-widgets/[email protected]/dist/embed-amd.js:16
    _make_model https://cdn.jsdelivr.net/npm/@jupyter-widgets/[email protected]/dist/embed-amd.js:16
    new_model https://cdn.jsdelivr.net/npm/@jupyter-widgets/[email protected]/dist/embed-amd.js:16
    set_state https://cdn.jsdelivr.net/npm/@jupyter-widgets/[email protected]/dist/embed-amd.js:16
    set_state https://cdn.jsdelivr.net/npm/@jupyter-widgets/[email protected]/dist/embed-amd.js:16
    (Async: promise callback)
    set_state https://cdn.jsdelivr.net/npm/@jupyter-widgets/[email protected]/dist/embed-amd.js:16
    I https://cdn.jsdelivr.net/npm/@jupyter-widgets/[email protected]/dist/embed-amd.js:26
    I https://cdn.jsdelivr.net/npm/@jupyter-widgets/[email protected]/dist/embed-amd.js:26
    I https://cdn.jsdelivr.net/npm/@jupyter-widgets/[email protected]/dist/embed-amd.js:26
    I https://cdn.jsdelivr.net/npm/@jupyter-widgets/[email protected]/dist/embed-amd.js:26
    (Async: promise callback)
    I https://cdn.jsdelivr.net/npm/@jupyter-widgets/[email protected]/dist/embed-amd.js:26
    <anonymous> https://cdn.jsdelivr.net/npm/@jupyter-widgets/[email protected]/dist/embed-amd.js:29
    execCb https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1
    check https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1
    enable https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1
    init https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1
    o https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1
    (Async: setTimeout handler)
    nextTick https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1
    o https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1
    requirejs https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js:1
    <anonymous> https://cdn.jsdelivr.net/npm/@jupyter-widgets/[email protected]/dist/embed-amd.js:29
    <anonymous> https://cdn.jsdelivr.net/npm/@jupyter-widgets/[email protected]/dist/embed-amd.js:29

I don't understand how exactly providing ngl widgets in the documentation works, but I am doubting this issue is directly related to any specific recent commit. I feel this is either some version issue in all the javascript dependencies, or some issue with how the underlying data for these widgets is provided on the github pages, and changes that happened when publishing v0.8.1 recently. I will have to understand that better, but maybe @pastewka, @jameskermode you have a clearer idea?

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threich commented on July 16, 2024

The issue persists locally, even if I roll back to commit a4101ae, before I started working in the documentation. Before this week, I had no issues seeing the widgets in the docs locally, even during applying modifications to the docs. @threich , would you please check whether you get broken widgets as well when building the documentation locally from an older commit?

Indeed, I can confirm that going back to commit a4101ae does not resolve this issue.

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jotelha commented on July 16, 2024

I am getting a little closer to the issue, on the branch gh-pages holding the published documentation, widgets still show locally when I check out commit ee8c1b35, but they are broken for the next commit 49e729ec and all subsequent commits. @threich is the behavior the same for you?

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jotelha commented on July 16, 2024

I am looking at the diff

git diff ee8c1b35 49e729ec -- applications/elastic_constants.html

and the first widget within it as reference.

diff --git a/applications/elastic_constants.html b/applications/elastic_constants.html
index 4f4a9eb1..9b319be5 100644
--- a/applications/elastic_constants.html
+++ b/applications/elastic_constants.html
@@ -24,7 +24,7 @@
         <script src="../_static/copybutton.js?v=f281be69"></script>
         <script>window.MathJax = {"options": {"processHtmlClass": "tex2jax_process|mathjax_process|math|output_area"}}</script>
         <script defer="defer" src="https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js"></script>
-        <script type="application/vnd.jupyter.widget-state+json">{"state": {"bedc94f7d9284394aebfaffc4ebf4687": {"model_name": "LayoutModel", "model_module": "@jupyter-widgets/base", "model_module_version": "2.0.0", "state": {"_model_module": "@jupyter-widgets/base", "_model_module_version": "2.0.0", "_model_name": "LayoutModel", "_view_count": null, "_view_module": "@jupyter-widgets/base", "_view_module_version": "2.0.0", "_view_name": "LayoutView", "align_content": null, "align_items": null, "align_self": null, "border_bottom": null, "border_left": null, "border_right": null, "border_top": null, "bottom": null, "display": null, "flex": null, "flex_flow": null, "grid_area": null, "grid_auto_columns": null, "grid_auto_flow": null, "grid_auto_rows": null, "grid_column": null, "grid_gap": null, "grid_row": null, "grid_template_areas": null, "grid_template_columns": null, "grid_template_rows": null, "height": null, "justify_content": null, "justify_items": null, "left": null, "margin": null, "max_height": null, "max_width": null, "min_height": null, "min_width": null, "object_fit": null, "object_position": null, "order": null, "overflow": null, "padding": null, "right": null, "top": null, "visibility": null, "width": null}}, "86ce3e2775084051b7320cb73958980e": {"model_name": "ColormakerRegistryModel", "model_module": "nglview-js-widgets", "model_module_version": "3.0.8", "state": {"_dom_classes": [], "_model_module": "nglview-js-widgets", "_model_module_version": "3.0.8", "_model_name": "ColormakerRegistryModel", "_msg_ar": [], "_msg_q": [], "_ready": false, "_view_count": null, "_view_module": "nglview-js-widgets", "_view_module_version": "3.0.8", "_view_name": "ColormakerRegistryView", "layout": "IPY_MODEL_bedc94f7d9284394aebfaffc4ebf4687", "tabbable": null, "tooltip": null}}, "d3c84396ddc94315b9126e49739cc18c": {"model_name": "LayoutModel", "model_module": "@jupyter-widgets/base", "model_module_version": "2.0.0", "state": {"_model_module": "@jupyter-widgets/base", "_model_module_version": "2.0.0", "_model_name": "LayoutModel", "_view_count": null, "_view_module": "@jupyter-widgets/base", "_view_module_version": "2.0.0", "_view_name": "LayoutView", "align_content": null, "align_items": null, "align_self": null, "border_bottom": null, "border_left": null, "border_right": null, "border_top": null, "bottom": null, "display": null, "flex": null, "flex_flow": null, "grid_area": null, "grid_auto_columns": null, "grid_auto_flow": null, "grid_auto_rows": null, "grid_column": null, "grid_gap": null, "grid_row": null, "grid_template_areas": null, "grid_template_columns": null, "grid_template_rows": null, "height": null, "justify_content": null, "justify_items": null, "left": null, "margin": null, "max_height": null, "max_width": null, "min_height": null, "min_width": null, "object_fit": null, "object_position": null, "order": null, "overflow": null, "padding": null, "right": null, "top": null, "visibility": null, "width": null}}, "d8e99e6df7a04544a1b5b5cc6eadfa98": {"model_name": "NGLModel", "model_module": "nglview-js-widgets", "model_module_version": "3.0.8", "state": {"_camera_orientation": [], "_camera_str": "orthographic", "_dom_classes": [], "_gui_theme": null, "_ibtn_fullscreen": "IPY_MODEL_8cf006bf75114c45871aa24ca2715d8e", "_igui": null, "_iplayer": "IPY_MODEL_1699549f56e2457eb5aaabc357b8503f", "_model_module": "nglview-js-widgets", "_model_module_version": "3.0.8", "_model_name": "NGLModel", "_ngl_color_dict": {}, "_ngl_coordinate_resource": {}, "_ngl_full_stage_parameters": {}, "_ngl_msg_archive": [{"target": "Stage", "type": "call_method", "methodName": "loadFile", "reconstruc_color_scheme": false, "args": [{"type": "blob", "data": "CRYST1   10.830   10.830   10.830  90.00  90.00  90.00 P 1\nMODEL     1\nATOM      1   Cu MOL     1       0.000   0.000   0.000  1.00  0.00          CU  \nATOM      2   Cu MOL     1       1.805   1.805   0.000  1.00  0.00          CU  \nATOM      3   Cu MOL     1       1.805   0.000   1.805  1.00  0.00          CU  \nATOM      4   Cu MOL     1       0.000   1.805   1.805  1.00  0.00          CU  \nATOM      5   Cu MOL     1       3.610   0.000   0.000  1.00  0.00          CU  \nATOM      6   Cu MOL     1       5.415   1.805   0.000  1.00  0.00          CU  \nATOM      7   Cu MOL     1       5.415   0.000   1.805  1.00  0.00          CU  \nATOM      8   Cu MOL     1       3.610   1.805   1.805  1.00  0.00          CU  \nATOM      9   Cu MOL     1       7.220   0.000   0.000  1.00  0.00          CU  \nATOM     10   Cu MOL     1       9.025   1.805   0.000  1.00  0.00          CU  \nATOM     11   Cu MOL     1       9.025   0.000   1.805  1.00  0.00          CU  \nATOM     12   Cu MOL     1       7.220   1.805   1.805  1.00  0.00          CU  \nATOM     13   Cu MOL     1       0.000   3.610   0.000  1.00  0.00          CU  \nATOM     14   Cu MOL     1       1.805   5.415   0.000  1.00  0.00          CU  \nATOM     15   Cu MOL     1       1.805   3.610   1.805  1.00  0.00          CU  \nATOM     16   Cu MOL     1       0.000   5.415   1.805  1.00  0.00          CU  \nATOM     17   Cu MOL     1       3.610   3.610   0.000  1.00  0.00          CU  \nATOM     18   Cu MOL     1       5.415   5.415   0.000  1.00  0.00          CU  \nATOM     19   Cu MOL     1       5.415   3.610   1.805  1.00  0.00          CU  \nATOM     20   Cu MOL     1       3.610   5.415   1.805  1.00  0.00          CU  \nATOM     21   Cu MOL     1       7.220   3.610   0.000  1.00  0.00          CU  \nATOM     22   Cu MOL     1       9.025   5.415   0.000  1.00  0.00          CU  \nATOM     23   Cu MOL     1       9.025   3.610   1.805  1.00  0.00          CU  \nATOM     24   Cu MOL     1       7.220   5.415   1.805  1.00  0.00          CU  \nATOM     25   Cu MOL     1       0.000   7.220   0.000  1.00  0.00          CU  \nATOM     26   Cu MOL     1       1.805   9.025   0.000  1.00  0.00          CU  \nATOM     27   Cu MOL     1       1.805   7.220   1.805  1.00  0.00          CU  \nATOM     28   Cu MOL     1       0.000   9.025   1.805  1.00  0.00          CU  \nATOM     29   Cu MOL     1       3.610   7.220   0.000  1.00  0.00          CU  \nATOM     30   Cu MOL     1       5.415   9.025   0.000  1.00  0.00          CU  \nATOM     31   Cu MOL     1       5.415   7.220   1.805  1.00  0.00          CU  \nATOM     32   Cu MOL     1       3.610   9.025   1.805  1.00  0.00          CU  \nATOM     33   Cu MOL     1       7.220   7.220   0.000  1.00  0.00          CU  \nATOM     34   Cu MOL     1       9.025   9.025   0.000  1.00  0.00          CU  \nATOM     35   Cu MOL     1       9.025   7.220   1.805  1.00  0.00          CU  \nATOM     36   Cu MOL     1       7.220   9.025   1.805  1.00  0.00          CU  \nATOM     37   Cu MOL     1       0.000   0.000   3.610  1.00  0.00          CU  \nATOM     38   Cu MOL     1       1.805   1.805   3.610  1.00  0.00          CU  \nATOM     39   Cu MOL     1       1.805   0.000   5.415  1.00  0.00          CU  \nATOM     40   Cu MOL     1       0.000   1.805   5.415  1.00  0.00          CU  \nATOM     41   Cu MOL     1       3.610   0.000   3.610  1.00  0.00          CU  \nATOM     42   Cu MOL     1       5.415   1.805   3.610  1.00  0.00          CU  \nATOM     43   Cu MOL     1       5.415   0.000   5.415  1.00  0.00          CU  \nATOM     44   Cu MOL     1       3.610   1.805   5.415  1.00  0.00          CU  \nATOM     45   Cu MOL     1       7.220   0.000   3.610  1.00  0.00          CU  \nATOM     46   Cu MOL     1       9.025   1.805   3.610  1.00  0.00          CU  \nATOM     47   Cu MOL     1       9.025   0.000   5.415  1.00  0.00          CU  \nATOM     48   Cu MOL     1       7.220   1.805   5.415  1.00  0.00          CU  \nATOM     49   Cu MOL     1       0.000   3.610   3.610  1.00  0.00          CU  \nATOM     50   Cu MOL     1       1.805   5.415   3.610  1.00  0.00          CU  \nATOM     51   Cu MOL     1       1.805   3.610   5.415  1.00  0.00          CU  \nATOM     52   Cu MOL     1       0.000   5.415   5.415  1.00  0.00          CU  \nATOM     53   Cu MOL     1       3.610   3.610   3.610  1.00  0.00          CU  \nATOM     54   Cu MOL     1       5.415   5.415   3.610  1.00  0.00          CU  \nATOM     55   Cu MOL     1       5.415   3.610   5.415  1.00  0.00          CU  \nATOM     56   Cu MOL     1       3.610   5.415   5.415  1.00  0.00          CU  \nATOM     57   Cu MOL     1       7.220   3.610   3.610  1.00  0.00          CU  \nATOM     58   Cu MOL     1       9.025   5.415   3.610  1.00  0.00          CU  \nATOM     59   Cu MOL     1       9.025   3.610   5.415  1.00  0.00          CU  \nATOM     60   Cu MOL     1       7.220   5.415   5.415  1.00  0.00          CU  \nATOM     61   Cu MOL     1       0.000   7.220   3.610  1.00  0.00          CU  \nATOM     62   Cu MOL     1       1.805   9.025   3.610  1.00  0.00          CU  \nATOM     63   Cu MOL     1       1.805   7.220   5.415  1.00  0.00          CU  \nATOM     64   Cu MOL     1       0.000   9.025   5.415  1.00  0.00          CU  \nATOM     65   Cu MOL     1       3.610   7.220   3.610  1.00  0.00          CU  \nATOM     66   Cu MOL     1       5.415   9.025   3.610  1.00  0.00          CU  \nATOM     67   Cu MOL     1       5.415   7.220   5.415  1.00  0.00          CU  \nATOM     68   Cu MOL     1       3.610   9.025   5.415  1.00  0.00          CU  \nATOM     69   Cu MOL     1       7.220   7.220   3.610  1.00  0.00          CU  \nATOM     70   Cu MOL     1       9.025   9.025   3.610  1.00  0.00          CU  \nATOM     71   Cu MOL     1       9.025   7.220   5.415  1.00  0.00          CU  \nATOM     72   Cu MOL     1       7.220   9.025   5.415  1.00  0.00          CU  \nATOM     73   Cu MOL     1       0.000   0.000   7.220  1.00  0.00          CU  \nATOM     74   Cu MOL     1       1.805   1.805   7.220  1.00  0.00          CU  \nATOM     75   Cu MOL     1       1.805   0.000   9.025  1.00  0.00          CU  \nATOM     76   Cu MOL     1       0.000   1.805  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1      17.506   9.445   1.251  1.00  0.00          ZR  \nATOM     58   Cu MOL     1      19.033   8.706   3.519  1.00  0.00          CU  \nATOM     59   Zr MOL     1      16.924   6.931   4.708  1.00  0.00          ZR  \nATOM     60   Cu MOL     1      20.416   9.765   1.532  1.00  0.00          CU  \nATOM     61   Cu MOL     1       1.233  11.332   2.762  1.00  0.00          CU  \nATOM     62   Cu MOL     1       3.801  12.566   2.231  1.00  0.00          CU  \nATOM     63   Cu MOL     1       2.549  14.661   1.000  1.00  0.00          CU  \nATOM     64   Zr MOL     1       1.824  13.804   3.866  1.00  0.00          ZR  \nATOM     65   Zr MOL     1       3.380  11.028   4.790  1.00  0.00          ZR  \nATOM     66   Cu MOL     1       4.652  13.624   4.315  1.00  0.00          CU  \nATOM     67   Cu MOL     1       0.175  15.546   0.897  1.00  0.00          CU  \nATOM     68   Cu MOL     1       0.543  11.478   5.258  1.00  0.00          CU  \nATOM     69   Zr MOL     1       6.040  10.852   3.040  1.00  0.00          ZR  \nATOM     70   Cu MOL     1       8.268  12.552   3.377  1.00  0.00          CU  \nATOM     71   Cu MOL     1       6.293  13.582   2.217  1.00  0.00          CU  \nATOM     72   Zr MOL     1       7.979  15.222   0.183  1.00  0.00          ZR  \nATOM     73   Cu MOL     1      10.149  14.209   3.147  1.00  0.00          CU  \nATOM     74   Zr MOL     1       7.167  15.224   4.324  1.00  0.00          ZR  \nATOM     75   Cu MOL     1       7.812  12.356   0.780  1.00  0.00          CU  \nATOM     76   Zr MOL     1      10.596  12.763   0.731  1.00  0.00          ZR  \nATOM     77   Cu MOL     1      10.620  11.536   3.392  1.00  0.00          CU  \nATOM     78   Zr MOL     1      15.671  12.030   2.262  1.00  0.00          ZR  \nATOM     79   Zr MOL     1      11.609  15.712   1.274  1.00  0.00          ZR  \nATOM     80   Zr MOL     1      12.817  13.145   3.388  1.00  0.00          ZR  \nATOM     81   Cu MOL     1      13.510  13.630   0.698  1.00  0.00          CU  \nATOM     82   Cu MOL     1      14.961  14.983   2.309  1.00  0.00          CU  \nATOM     83   Cu MOL     1      13.999  15.262   4.740  1.00  0.00          CU  \nATOM     84   Cu MOL     1      18.291  12.122   0.766  1.00  0.00          CU  \nATOM     85   Zr MOL     1      19.354  11.641   3.470  1.00  0.00          ZR  \nATOM     86   Cu MOL     1      17.107  14.431   1.110  1.00  0.00          CU  \nATOM     87   Cu MOL     1      19.443  14.091   1.970  1.00  0.00          CU  \nATOM     88   Zr MOL     1      17.408  14.258   4.054  1.00  0.00          ZR  \nATOM     89   Zr MOL     1       2.360  17.578   0.024  1.00  0.00          ZR  \nATOM     90   Zr MOL     1       4.796  15.775   2.010  1.00  0.00          ZR  \nATOM     91   Cu MOL     1       1.144  20.153   0.517  1.00  0.00          CU  \nATOM     92   Zr MOL     1       3.703  20.760   1.147  1.00  0.00          ZR  \nATOM     93   Cu MOL     1       3.937  18.352   2.740  1.00  0.00          CU  \nATOM     94   Cu MOL     1       4.956  18.299   0.516  1.00  0.00          CU  \nATOM     95   Cu MOL     1       1.963  16.568   2.672  1.00  0.00          CU  \nATOM     96   Zr MOL     1       1.553  19.510   3.380  1.00  0.00          ZR  \nATOM     97   Cu MOL     1       0.004  17.936   1.500  1.00  0.00          CU  \nATOM     98   Zr MOL     1       3.654  16.282   5.045  1.00  0.00          ZR  \nATOM     99   Cu MOL     1       3.968  19.263   5.169  1.00  0.00          CU  \nATOM    100   Zr MOL     1       6.922  20.900   0.403  1.00  0.00          ZR  \nATOM    101   Zr MOL     1       9.283  20.788   2.700  1.00  0.00          ZR  \nATOM    102   Zr MOL     1       5.988  20.486   3.518  1.00  0.00          ZR  \nATOM    103   Cu MOL     1       9.259  16.424   2.551  1.00  0.00          CU  \nATOM    104   Zr MOL     1       7.193  18.009   1.848  1.00  0.00          ZR  \nATOM    105   Zr MOL     1       9.758  18.225   0.062  1.00  0.00          ZR  \nATOM    106   Cu MOL     1       5.804  17.732   4.220  1.00  0.00          CU  \nATOM    107   Zr MOL     1       8.580  18.313   4.695  1.00  0.00          ZR  \nATOM    108   Cu MOL     1      11.404  20.237   1.039  1.00  0.00          CU  \nATOM    109   Cu MOL     1      13.332  16.913   2.952  1.00  0.00          CU  \nATOM    110   Zr MOL     1      15.601  17.765   1.552  1.00  0.00          ZR  \nATOM    111   Cu MOL     1      10.980  18.277   2.798  1.00  0.00          CU  \nATOM    112   Cu MOL     1      12.724  18.103   0.605  1.00  0.00          CU  \nATOM    113   Zr MOL     1      13.353  19.923   2.960  1.00  0.00          ZR  \nATOM    114   Zr MOL     1      11.186  16.251   4.973  1.00  0.00          ZR  \nATOM    115   Cu MOL     1      11.289  19.121   5.221  1.00  0.00          CU  \nATOM    116   Cu MOL     1      16.123  16.673   4.121  1.00  0.00          CU  \nATOM    117   Cu MOL     1      18.780  16.164   0.542  1.00  0.00          CU  \nATOM    118   Zr MOL     1      18.512  17.939   2.821  1.00  0.00          ZR  \nATOM    119   Cu MOL     1      16.487  19.121   4.311  1.00  0.00          CU  \nATOM    120   Zr MOL     1      20.501  15.944   3.910  1.00  0.00          ZR  \nATOM    121   Cu MOL     1       3.916   1.148   7.201  1.00  0.00          CU  \nATOM    122   Zr MOL     1       1.303   2.575   6.992  1.00  0.00          ZR  \nATOM    123   Cu MOL     1       2.191   1.445   9.369  1.00  0.00          CU  \nATOM    124   Cu MOL     1       1.923   3.893   9.918  1.00  0.00          CU  \nATOM    125   Cu MOL     1       4.535   0.715   9.712  1.00  0.00          CU  \nATOM    126   Zr MOL     1       4.332   3.657   8.551  1.00  0.00          ZR  \nATOM    127   Cu MOL     1       3.299   3.884   5.932  1.00  0.00          CU  \nATOM    128   Cu MOL     1       0.270   5.041   8.425  1.00  0.00          CU  \nATOM    129   Zr MOL     1       5.785   2.688   5.692  1.00  0.00          ZR  \nATOM    130   Zr MOL     1       9.446   2.888   6.575  1.00  0.00          ZR  \nATOM    131   Cu MOL     1       6.989   4.516   7.454  1.00  0.00          CU  \nATOM    132   Zr MOL     1       7.052   1.883   8.670  1.00  0.00          ZR  \nATOM    133   Zr MOL     1       9.989   0.370   8.662  1.00  0.00          ZR  \nATOM    134   Zr MOL     1       9.610   3.387  10.036  1.00  0.00          ZR  \nATOM    135   Cu MOL     1       6.730   4.204  10.304  1.00  0.00          CU  \nATOM    136   Cu MOL     1      12.015   1.840   7.374  1.00  0.00          CU  \nATOM    137   Cu MOL     1      14.229   0.988   8.234  1.00  0.00          CU  \nATOM    138   Zr MOL     1      15.049   0.058   5.706  1.00  0.00          ZR  \nATOM    139   Cu MOL     1      14.913   3.253   8.962  1.00  0.00          CU  \nATOM    140   Zr MOL     1      14.461   3.105   6.273  1.00  0.00          ZR  \nATOM    141   Zr MOL     1      12.166   4.569   7.866  1.00  0.00          ZR  \nATOM    142   Zr MOL     1      12.617   2.062  10.199  1.00  0.00          ZR  \nATOM    143   Zr MOL     1      19.525   3.218   5.498  1.00  0.00          ZR  \nATOM    144   Zr MOL     1      20.524   2.525   9.530  1.00  0.00          ZR  \nATOM    145   Zr MOL     1      17.668   3.569   8.544  1.00  0.00          ZR  \nATOM    146   Cu MOL     1      17.378   1.572   6.448  1.00  0.00          CU  \nATOM    147   Zr MOL     1      19.765   0.398   7.398  1.00  0.00          ZR  \nATOM    148   Cu MOL     1      17.001   4.330   5.777  1.00  0.00          CU  \nATOM    149   Zr MOL     1      16.712   0.413   9.021  1.00  0.00          ZR  \nATOM    150   Zr MOL     1       1.512   6.181   6.166  1.00  0.00          ZR  \nATOM    151   Cu MOL     1       1.641   9.327   6.776  1.00  0.00          CU  \nATOM    152   Cu MOL     1       4.283   8.359   7.490  1.00  0.00          CU  \nATOM    153   Cu MOL     1       0.304   7.804   8.291  1.00  0.00          CU  \nATOM    154   Zr MOL     1       2.699   6.467   9.195  1.00  0.00          ZR  \nATOM    155   Zr MOL     1       3.866   9.338  10.148  1.00  0.00          ZR  \nATOM    156   Zr MOL     1       5.023   6.068   5.815  1.00  0.00          ZR  \nATOM    157   Cu MOL     1       1.218  10.243   9.197  1.00  0.00          CU  \nATOM    158   Cu MOL     1       5.855   9.361   5.564  1.00  0.00          CU  \nATOM    159   Zr MOL     1       7.924   7.220   6.411  1.00  0.00          ZR  \nATOM    160   Zr MOL     1       7.077   9.764   8.172  1.00  0.00          ZR  \nATOM    161   Zr MOL     1       6.023   6.650   9.096  1.00  0.00          ZR  \nATOM    162   Cu MOL     1       9.324   5.432   8.119  1.00  0.00          CU  \nATOM    163   Cu MOL     1       9.028   7.818   9.204  1.00  0.00          CU  \nATOM    164   Cu MOL     1      10.399   5.764   5.872  1.00  0.00          CU  \nATOM    165   Zr MOL     1      14.082   5.318  10.434  1.00  0.00          ZR  \nATOM    166   Cu MOL     1      10.975   5.932   9.988  1.00  0.00          CU  \nATOM    167   Zr MOL     1      10.868   8.365   7.098  1.00  0.00          ZR  \nATOM    168   Zr MOL     1      13.318   6.888   5.354  1.00  0.00          ZR  \nATOM    169   Cu MOL     1      13.203   7.184   8.363  1.00  0.00          CU  \nATOM    170   Zr MOL     1      14.673   9.316   6.869  1.00  0.00          ZR  \nATOM    171   Cu MOL     1      12.822   9.603   8.701  1.00  0.00          CU  \nATOM    172   Zr MOL     1      15.505   8.569   9.870  1.00  0.00          ZR  \nATOM    173   Zr MOL     1      15.529   5.957   7.536  1.00  0.00          ZR  \nATOM    174   Zr MOL     1      19.124   6.183   7.061  1.00  0.00          ZR  \nATOM    175   Cu MOL     1      17.163   8.295   7.291  1.00  0.00          CU  \nATOM    176   Zr MOL     1      19.635   9.399   6.215  1.00  0.00          ZR  \nATOM    177   Cu MOL     1      17.463   6.425   9.451  1.00  0.00          CU  \nATOM    178   Zr MOL     1      18.955   8.783   9.417  1.00  0.00          ZR  \nATOM    179   Cu MOL     1       1.885  11.830   7.254  1.00  0.00          CU  \nATOM    180   Cu MOL     1       4.501  10.869   7.394  1.00  0.00          CU  \nATOM    181   Zr MOL     1       1.024  15.295   6.701  1.00  0.00          ZR  \nATOM    182   Zr MOL     1       3.952  13.821   7.202  1.00  0.00          ZR  \nATOM    183   Cu MOL     1       3.237  11.815   9.341  1.00  0.00          CU  \nATOM    184   Zr MOL     1       1.357  13.796   9.512  1.00  0.00          ZR  \nATOM    185   Cu MOL     1       9.359  11.223   7.386  1.00  0.00          CU  \nATOM    186   Zr MOL     1       6.595  12.298   6.016  1.00  0.00          ZR  \nATOM    187   Zr MOL     1       8.367  13.384   8.939  1.00  0.00          ZR  \nATOM    188   Zr MOL     1       9.631  13.460   5.739  1.00  0.00          ZR  \nATOM    189   Cu MOL     1       6.567  14.817   7.346  1.00  0.00          CU  \nATOM    190   Cu MOL     1       5.695  12.345   9.042  1.00  0.00          CU  \nATOM    191   Cu MOL     1       5.502  14.890   9.689  1.00  0.00          CU  \nATOM    192   Cu MOL     1      10.440  15.326   7.990  1.00  0.00          CU  \nATOM    193   Zr MOL     1      10.549  10.681   9.820  1.00  0.00          ZR  \nATOM    194   Cu MOL     1      10.799  13.882  10.314  1.00  0.00          CU  \nATOM    195   Zr MOL     1      12.054  11.087   5.932  1.00  0.00          ZR  \nATOM    196   Cu MOL     1      11.067  12.885   8.061  1.00  0.00          CU  \nATOM    197   Zr MOL     1      15.086  12.746   5.802  1.00  0.00          ZR  \nATOM    198   Cu MOL     1      12.397  13.929   6.278  1.00  0.00          CU  \nATOM    199   Cu MOL     1      15.693  15.717   6.459  1.00  0.00          CU  \nATOM    200   Zr MOL     1      13.647  12.250   8.695  1.00  0.00          ZR  \nATOM    201   Cu MOL     1      15.262  14.387   8.620  1.00  0.00          CU  \nATOM    202   Cu MOL     1      13.245  14.618  10.400  1.00  0.00          CU  \nATOM    203   Zr MOL     1      16.811  11.224   8.298  1.00  0.00          ZR  \nATOM    204   Cu MOL     1      17.963  11.999   5.933  1.00  0.00          CU  \nATOM    205   Cu MOL     1      19.623  13.925   5.955  1.00  0.00          CU  \nATOM    206   Cu MOL     1      17.377  14.050   7.182  1.00  0.00          CU  \nATOM    207   Zr MOL     1      20.024  11.981   8.130  1.00  0.00          ZR  \nATOM    208   Cu MOL     1      17.353  13.569   9.757  1.00  0.00          CU  \nATOM    209   Zr MOL     1      19.472  15.189   8.759  1.00  0.00          ZR  \nATOM    210   Cu MOL     1       1.849  20.719   6.287  1.00  0.00          CU  \nATOM    211   Cu MOL     1       1.974  18.199   6.391  1.00  0.00          CU  \nATOM    212   Zr MOL     1       0.906  16.854   9.941  1.00  0.00          ZR  \nATOM    213   Zr MOL     1       3.571  16.847   8.417  1.00  0.00          ZR  \nATOM    214   Zr MOL     1       1.079  19.846   8.856  1.00  0.00          ZR  \nATOM    215   Cu MOL     1       4.102  19.651   7.591  1.00  0.00          CU  \nATOM    216   Cu MOL     1       3.633  19.255   9.944  1.00  0.00          CU  \nATOM    217   Zr MOL     1       6.634  20.646   6.512  1.00  0.00          ZR  \nATOM    218   Cu MOL     1       9.384  20.690   5.962  1.00  0.00          CU  \nATOM    219   Cu MOL     1       8.652  16.047   6.524  1.00  0.00          CU  \nATOM    220   Zr MOL     1       7.829  16.550   9.445  1.00  0.00          ZR  \nATOM    221   Zr MOL     1       6.164  17.571   6.910  1.00  0.00          ZR  \nATOM    222   Zr MOL     1       9.896  18.296   7.707  1.00  0.00          ZR  \nATOM    223   Zr MOL     1       6.545  19.621   9.606  1.00  0.00          ZR  \nATOM    224   Zr MOL     1      15.613  18.512   7.937  1.00  0.00          ZR  \nATOM    225   Zr MOL     1      11.198  16.734  10.342  1.00  0.00          ZR  \nATOM    226   Cu MOL     1      14.804  16.470  10.081  1.00  0.00          CU  \nATOM    227   Cu MOL     1      13.435  18.418   9.808  1.00  0.00          CU  \nATOM    228   Zr MOL     1      13.990  18.060   5.360  1.00  0.00          ZR  \nATOM    229   Zr MOL     1      13.099  16.204   7.746  1.00  0.00          ZR  \nATOM    230   Zr MOL     1      12.617  19.910   7.638  1.00  0.00          ZR  \nATOM    231   Cu MOL     1      17.654  19.793   6.483  1.00  0.00          CU  \nATOM    232   Zr MOL     1      20.393  19.055   5.428  1.00  0.00          ZR  \nATOM    233   Zr MOL     1      18.729  18.524   9.262  1.00  0.00          ZR  \nATOM    234   Zr MOL     1      18.221  16.898   6.152  1.00  0.00          ZR  \nATOM    235   Cu MOL     1      16.922  16.221   8.701  1.00  0.00          CU  \nATOM    236   Cu MOL     1      20.736  17.540   7.595  1.00  0.00          CU  \nATOM    237   Cu MOL     1       0.864   0.330  11.336  1.00  0.00          CU  \nATOM    238   Zr MOL     1       3.057   2.142  11.928  1.00  0.00          ZR  \nATOM    239   Zr MOL     1       1.943   2.716  15.068  1.00  0.00          ZR  \nATOM    240   Zr MOL     1       4.657   0.534  14.602  1.00  0.00          ZR  \nATOM    241   Zr MOL     1       4.982   3.900  13.925  1.00  0.00          ZR  \nATOM    242   Cu MOL     1       4.365   4.833  11.121  1.00  0.00          CU  \nATOM    243   Zr MOL     1       1.651   5.154  12.388  1.00  0.00          ZR  \nATOM    244   Zr MOL     1       6.272   1.737  11.849  1.00  0.00          ZR  \nATOM    245   Zr MOL     1      10.266   1.536  12.458  1.00  0.00          ZR  \nATOM    246   Zr MOL     1       8.488   1.550  15.097  1.00  0.00          ZR  \nATOM    247   Zr MOL     1       8.112   4.083  12.838  1.00  0.00          ZR  \nATOM    248   Cu MOL     1       7.710   4.440  15.643  1.00  0.00          CU  \nATOM    249   Cu MOL     1       8.407   0.347  10.834  1.00  0.00          CU  \nATOM    250   Zr MOL     1      10.769   3.880  14.500  1.00  0.00          ZR  \nATOM    251   Cu MOL     1      13.030   2.283  13.163  1.00  0.00          CU  \nATOM    252   Cu MOL     1      11.699   1.119  15.013  1.00  0.00          CU  \nATOM    253   Cu MOL     1      13.277   3.036  15.670  1.00  0.00          CU  \nATOM    254   Zr MOL     1      14.161   4.837  13.619  1.00  0.00          ZR  \nATOM    255   Zr MOL     1      15.617   2.513  11.581  1.00  0.00          ZR  \nATOM    256   Zr MOL     1      15.499   1.578  14.708  1.00  0.00          ZR  \nATOM    257   Cu MOL     1      11.889   4.208  11.846  1.00  0.00          CU  \nATOM    258   Zr MOL     1      20.781   2.649  12.594  1.00  0.00          ZR  \nATOM    259   Cu MOL     1      20.514   4.717  14.428  1.00  0.00          CU  \nATOM    260   Cu MOL     1      18.352   3.163  11.308  1.00  0.00          CU  \nATOM    261   Cu MOL     1      19.670   2.254  15.069  1.00  0.00          CU  \nATOM    262   Cu MOL     1      18.023   1.420  13.260  1.00  0.00          CU  \nATOM    263   Zr MOL     1      17.593   4.086  14.014  1.00  0.00          ZR  \nATOM    264   Zr MOL     1      19.025   0.239  11.045  1.00  0.00          ZR  \nATOM    265   Cu MOL     1       3.420   7.215  11.986  1.00  0.00          CU  \nATOM    266   Zr MOL     1       0.752   7.700  14.334  1.00  0.00          ZR  \nATOM    267   Cu MOL     1       3.268   6.126  14.457  1.00  0.00          CU  \nATOM    268   Cu MOL     1       2.846   9.544  12.872  1.00  0.00          CU  \nATOM    269   Cu MOL     1       4.485   8.323  14.126  1.00  0.00          CU  \nATOM    270   Zr MOL     1       0.715   8.364  11.250  1.00  0.00          ZR  \nATOM    271   Cu MOL     1       8.484   6.027  10.763  1.00  0.00          CU  \nATOM    272   Zr MOL     1       6.176   6.661  12.413  1.00  0.00          ZR  \nATOM    273   Zr MOL     1       8.816   8.890  11.991  1.00  0.00          ZR  \nATOM    274   Cu MOL     1       5.559   6.244  15.343  1.00  0.00          CU  \nATOM    275   Cu MOL     1       8.165   6.476  14.533  1.00  0.00          CU  \nATOM    276   Zr MOL     1       9.728   8.643  15.071  1.00  0.00          ZR  \nATOM    277   Cu MOL     1       6.904   8.571  14.373  1.00  0.00          CU  \nATOM    278   Cu MOL     1       6.466   8.915  10.718  1.00  0.00          CU  \nATOM    279   Zr MOL     1      10.539   6.406  12.873  1.00  0.00          ZR  \nATOM    280   Cu MOL     1      14.781   7.246  12.333  1.00  0.00          CU  \nATOM    281   Zr MOL     1      12.964   7.741  14.812  1.00  0.00          ZR  \nATOM    282   Zr MOL     1      11.826  10.101  13.000  1.00  0.00          ZR  \nATOM    283   Zr MOL     1      15.019   9.853  13.154  1.00  0.00          ZR  \nATOM    284   Zr MOL     1      12.405   8.039  10.947  1.00  0.00          ZR  \nATOM    285   Cu MOL     1      20.202  10.265  13.223  1.00  0.00          CU  \nATOM    286   Cu MOL     1      16.800   5.482  11.741  1.00  0.00          CU  \nATOM    287   Zr MOL     1      19.820   5.610  10.794  1.00  0.00          ZR  \nATOM    288   Cu MOL     1      17.445   8.020  11.896  1.00  0.00          CU  \nATOM    289   Zr MOL     1      16.485   7.203  14.583  1.00  0.00          ZR  \nATOM    290   Cu MOL     1      19.057   6.514  13.404  1.00  0.00          CU  \nATOM    291   Cu MOL     1      17.725   9.821  13.947  1.00  0.00          CU  \nATOM    292   Cu MOL     1      19.305   8.432  15.195  1.00  0.00          CU  \nATOM    293   Zr MOL     1       1.608  11.768  11.904  1.00  0.00          ZR  \nATOM    294   Cu MOL     1       4.134  13.135  11.191  1.00  0.00          CU  \nATOM    295   Zr MOL     1       1.050  15.094  12.807  1.00  0.00          ZR  \nATOM    296   Zr MOL     1       1.651  10.829  15.031  1.00  0.00          ZR  \nATOM    297   Zr MOL     1       3.582  13.170  14.132  1.00  0.00          ZR  \nATOM    298   Cu MOL     1       3.248  15.417  10.858  1.00  0.00          CU  \nATOM    299   Cu MOL     1       6.721  13.363  11.360  1.00  0.00          CU  \nATOM    300   Zr MOL     1       5.540  10.905  12.635  1.00  0.00          ZR  \nATOM    301   Zr MOL     1       9.472  12.183  12.383  1.00  0.00          ZR  \nATOM    302   Zr MOL     1       5.311  15.397  12.812  1.00  0.00          ZR  \nATOM    303   Cu MOL     1       8.007  10.747  14.339  1.00  0.00          CU  \nATOM    304   Cu MOL     1       7.302  13.361  13.793  1.00  0.00          CU  \nATOM    305   Zr MOL     1       8.849  15.162  11.988  1.00  0.00          ZR  \nATOM    306   Cu MOL     1       9.675  14.280  14.506  1.00  0.00          CU  \nATOM    307   Cu MOL     1       5.832  13.433  15.709  1.00  0.00          CU  \nATOM    308   Cu MOL     1       7.572  11.157  10.551  1.00  0.00          CU  \nATOM    309   Cu MOL     1      13.549  10.562  15.681  1.00  0.00          CU  \nATOM    310   Cu MOL     1      12.322  12.488  11.582  1.00  0.00          CU  \nATOM    311   Cu MOL     1      13.751  10.622  10.830  1.00  0.00          CU  \nATOM    312   Zr MOL     1      15.244  13.088  11.767  1.00  0.00          ZR  \nATOM    313   Zr MOL     1      10.664  11.710  15.315  1.00  0.00          ZR  \nATOM    314   Cu MOL     1      13.376  12.307  13.848  1.00  0.00          CU  \nATOM    315   Zr MOL     1      12.184  14.914  13.192  1.00  0.00          ZR  \nATOM    316   Cu MOL     1      14.817  14.396  14.364  1.00  0.00          CU  \nATOM    317   Cu MOL     1      20.869  12.750  14.082  1.00  0.00          CU  \nATOM    318   Cu MOL     1      20.315  10.921  10.710  1.00  0.00          CU  \nATOM    319   Zr MOL     1      17.573  10.965  11.367  1.00  0.00          ZR  \nATOM    320   Zr MOL     1      19.527  13.630  11.590  1.00  0.00          ZR  \nATOM    321   Zr MOL     1      16.115  11.988  15.198  1.00  0.00          ZR  \nATOM    322   Cu MOL     1      18.495  12.161  13.725  1.00  0.00          CU  \nATOM    323   Cu MOL     1      17.199  14.218  13.664  1.00  0.00          CU  \nATOM    324   Cu MOL     1       2.497  20.618  13.180  1.00  0.00          CU  \nATOM    325   Cu MOL     1       2.918  16.081  14.602  1.00  0.00          CU  \nATOM    326   Zr MOL     1       2.669  17.943  12.243  1.00  0.00          ZR  \nATOM    327   Cu MOL     1       0.481  16.773  15.603  1.00  0.00          CU  \nATOM    328   Cu MOL     1       2.105  18.557  14.962  1.00  0.00          CU  \nATOM    329   Cu MOL     1       4.816  20.164  12.006  1.00  0.00          CU  \nATOM    330   Zr MOL     1       5.063  18.204  14.408  1.00  0.00          ZR  \nATOM    331   Cu MOL     1       5.191  17.366  10.764  1.00  0.00          CU  \nATOM    332   Cu MOL     1       7.323  17.450  12.253  1.00  0.00          CU  \nATOM    333   Zr MOL     1       7.615  20.004  13.218  1.00  0.00          ZR  \nATOM    334   Zr MOL     1       7.630  16.228  14.957  1.00  0.00          ZR  \nATOM    335   Cu MOL     1      10.280  20.330  14.187  1.00  0.00          CU  \nATOM    336   Cu MOL     1       8.974  18.656  15.430  1.00  0.00          CU  \nATOM    337   Cu MOL     1       9.064  18.806  10.757  1.00  0.00          CU  \nATOM    338   Zr MOL     1      10.269  17.730  13.202  1.00  0.00          ZR  \nATOM    339   Zr MOL     1      14.088  17.786  12.592  1.00  0.00          ZR  \nATOM    340   Zr MOL     1      11.596  19.986  11.293  1.00  0.00          ZR  \nATOM    341   Cu MOL     1      13.723  16.331  15.455  1.00  0.00          CU  \nATOM    342   Zr MOL     1      12.761  19.113  15.324  1.00  0.00          ZR  \nATOM    343   Cu MOL     1      13.700  20.871  13.114  1.00  0.00          CU  \nATOM    344   Cu MOL     1      15.540  19.618  14.415  1.00  0.00          CU  \nATOM    345   Cu MOL     1      14.333  20.675  10.513  1.00  0.00          CU  \nATOM    346   Cu MOL     1      20.945  17.867  13.498  1.00  0.00          CU  \nATOM    347   Cu MOL     1      20.735  19.025  11.350  1.00  0.00          CU  \nATOM    348   Cu MOL     1      16.224  20.792  12.223  1.00  0.00          CU  \nATOM    349   Zr MOL     1      20.759  20.736  13.899  1.00  0.00          ZR  \nATOM    350   Cu MOL     1      16.184  18.733  10.680  1.00  0.00          CU  \nATOM    351   Zr MOL     1      17.049  15.968  11.551  1.00  0.00          ZR  \nATOM    352   Cu MOL     1      19.729  16.643  11.476  1.00  0.00          CU  \nATOM    353   Zr MOL     1      16.482  16.762  14.788  1.00  0.00          ZR  \nATOM    354   Cu MOL     1      19.311  15.912  13.790  1.00  0.00          CU  \nATOM    355   Zr MOL     1      18.176  18.727  12.870  1.00  0.00          ZR  \nATOM    356   Cu MOL     1      19.061  17.678  15.543  1.00  0.00          CU  \nATOM    357   Zr MOL     1      18.069  20.619  15.552  1.00  0.00          ZR  \nATOM    358   Cu MOL     1       4.558   1.895  20.649  1.00  0.00          CU  \nATOM    359   Cu MOL     1       3.739   4.650  16.551  1.00  0.00          CU  \nATOM    360   Cu MOL     1       1.736   3.637  17.956  1.00  0.00          CU  \nATOM    361   Zr MOL     1       3.421   1.214  17.798  1.00  0.00          ZR  \nATOM    362   Cu MOL     1       4.162   3.792  18.971  1.00  0.00          CU  \nATOM    363   Zr MOL     1       1.676   1.914  20.366  1.00  0.00          ZR  \nATOM    364   Cu MOL     1       1.904   4.994  20.144  1.00  0.00          CU  \nATOM    365   Cu MOL     1       5.969   5.035  17.571  1.00  0.00          CU  \nATOM    366   Cu MOL     1       6.092   0.660  18.850  1.00  0.00          CU  \nATOM    367   Zr MOL     1       5.963   2.495  16.726  1.00  0.00          ZR  \nATOM    368   Zr MOL     1       6.984   3.018  20.055  1.00  0.00          ZR  \nATOM    369   Cu MOL     1       8.324   1.462  17.992  1.00  0.00          CU  \nATOM    370   Cu MOL     1       8.319   4.190  18.025  1.00  0.00          CU  \nATOM    371   Zr MOL     1      10.124   0.857  20.086  1.00  0.00          ZR  \nATOM    372   Zr MOL     1      10.213   4.190  20.161  1.00  0.00          ZR  \nATOM    373   Zr MOL     1      10.792   2.810  17.354  1.00  0.00          ZR  \nATOM    374   Zr MOL     1      15.167   5.212  16.742  1.00  0.00          ZR  \nATOM    375   Cu MOL     1      12.489   5.038  18.606  1.00  0.00          CU  \nATOM    376   Cu MOL     1      12.458   2.629  19.609  1.00  0.00          CU  \nATOM    377   Zr MOL     1      13.339   0.795  17.283  1.00  0.00          ZR  \nATOM    378   Cu MOL     1      14.778   4.183  19.298  1.00  0.00          CU  \nATOM    379   Zr MOL     1      17.756   2.955  17.025  1.00  0.00          ZR  \nATOM    380   Zr MOL     1      20.913   1.157  17.326  1.00  0.00          ZR  \nATOM    381   Cu MOL     1      20.611   3.864  16.756  1.00  0.00          CU  \nATOM    382   Zr MOL     1      20.031   4.140  19.597  1.00  0.00          ZR  \nATOM    383   Cu MOL     1      17.181   5.077  18.891  1.00  0.00          CU  \nATOM    384   Cu MOL     1       1.443   5.447  15.973  1.00  0.00          CU  \nATOM    385   Zr MOL     1       0.480   6.635  18.252  1.00  0.00          ZR  \nATOM    386   Zr MOL     1       3.136   8.140  16.515  1.00  0.00          ZR  \nATOM    387   Zr MOL     1       1.761   9.116  19.629  1.00  0.00          ZR  \nATOM    388   Zr MOL     1       3.960   6.624  18.924  1.00  0.00          ZR  \nATOM    389   Zr MOL     1       5.026   9.739  19.115  1.00  0.00          ZR  \nATOM    390   Cu MOL     1       0.492   9.231  16.977  1.00  0.00          CU  \nATOM    391   Cu MOL     1       6.488   5.784  19.775  1.00  0.00          CU  \nATOM    392   Zr MOL     1       6.969   7.642  17.186  1.00  0.00          ZR  \nATOM    393   Zr MOL     1       9.958   6.154  16.974  1.00  0.00          ZR  \nATOM    394   Cu MOL     1       7.618   8.598  19.664  1.00  0.00          CU  \nATOM    395   Cu MOL     1       8.823   6.470  19.693  1.00  0.00          CU  \nATOM    396   Zr MOL     1       8.563  10.302  17.564  1.00  0.00          ZR  \nATOM    397   Cu MOL     1      12.437   5.291  16.071  1.00  0.00          CU  \nATOM    398   Zr MOL     1      10.729   8.401  19.332  1.00  0.00          ZR  \nATOM    399   Cu MOL     1      12.770   7.260  17.637  1.00  0.00          CU  \nATOM    400   Zr MOL     1      14.804   7.112  19.735  1.00  0.00          ZR  \nATOM    401   Cu MOL     1      11.524   9.512  16.845  1.00  0.00          CU  \nATOM    402   Cu MOL     1      14.979   8.277  16.806  1.00  0.00          CU  \nATOM    403   Zr MOL     1      13.563   9.845  18.682  1.00  0.00          ZR  \nATOM    404   Cu MOL     1      17.163   9.404  16.312  1.00  0.00          CU  \nATOM    405   Cu MOL     1      16.925   7.302  17.857  1.00  0.00          CU  \nATOM    406   Zr MOL     1      16.693   9.833  19.021  1.00  0.00          ZR  \nATOM    407   Zr MOL     1      18.614   7.168  20.143  1.00  0.00          ZR  \nATOM    408   Cu MOL     1      19.169   8.533  17.688  1.00  0.00          CU  \nATOM    409   Zr MOL     1      18.830   5.927  16.481  1.00  0.00          ZR  \nATOM    410   Zr MOL     1      19.626  10.332  19.823  1.00  0.00          ZR  \nATOM    411   Zr MOL     1       1.244  14.120  16.040  1.00  0.00          ZR  \nATOM    412   Cu MOL     1       4.900  15.643  15.943  1.00  0.00          CU  \nATOM    413   Cu MOL     1       2.994  10.769  17.444  1.00  0.00          CU  \nATOM    414   Zr MOL     1       0.696  11.958  18.140  1.00  0.00          ZR  \nATOM    415   Zr MOL     1       1.457  14.854  19.423  1.00  0.00          ZR  \nATOM    416   Zr MOL     1       3.901  13.481  17.669  1.00  0.00          ZR  \nATOM    417   Zr MOL     1       5.185  12.734  20.714  1.00  0.00          ZR  \nATOM    418   Zr MOL     1       5.458  10.561  15.913  1.00  0.00          ZR  \nATOM    419   Cu MOL     1       9.069  10.566  20.442  1.00  0.00          CU  \nATOM    420   Cu MOL     1       8.027  12.564  16.064  1.00  0.00          CU  \nATOM    421   Cu MOL     1       6.399  12.135  18.111  1.00  0.00          CU  \nATOM    422   Cu MOL     1       8.617  12.857  19.377  1.00  0.00          CU  \nATOM    423   Zr MOL     1       7.183  14.803  17.856  1.00  0.00          ZR  \nATOM    424   Cu MOL     1       9.830  13.876  17.056  1.00  0.00          CU  \nATOM    425   Zr MOL     1      12.805  13.605  16.300  1.00  0.00          ZR  \nATOM    426   Zr MOL     1      11.142  11.823  18.609  1.00  0.00          ZR  \nATOM    427   Cu MOL     1      14.747  12.033  17.647  1.00  0.00          CU  \nATOM    428   Zr MOL     1      10.806  15.108  19.301  1.00  0.00          ZR  \nATOM    429   Cu MOL     1      13.316  13.557  19.134  1.00  0.00          CU  \nATOM    430   Zr MOL     1      15.737  14.625  17.269  1.00  0.00          ZR  \nATOM    431   Cu MOL     1      12.932  11.421  20.903  1.00  0.00          CU  \nATOM    432   Zr MOL     1      18.799  14.123  15.918  1.00  0.00          ZR  \nATOM    433   Zr MOL     1      19.477  11.078  16.199  1.00  0.00          ZR  \nATOM    434   Cu MOL     1      17.375  12.202  17.692  1.00  0.00          CU  \nATOM    435   Zr MOL     1      15.869  12.674  20.175  1.00  0.00          ZR  \nATOM    436   Zr MOL     1      19.118  13.807  19.394  1.00  0.00          ZR  \nATOM    437   Cu MOL     1      16.903  15.386  19.771  1.00  0.00          CU  \nATOM    438   Cu MOL     1      20.451  15.604  17.552  1.00  0.00          CU  \nATOM    439   Cu MOL     1       1.914  20.894  15.749  1.00  0.00          CU  \nATOM    440   Zr MOL     1       2.796  16.928  17.417  1.00  0.00          ZR  \nATOM    441   Cu MOL     1       3.827  19.503  16.557  1.00  0.00          CU  \nATOM    442   Zr MOL     1       4.870  15.924  19.785  1.00  0.00          ZR  \nATOM    443   Zr MOL     1       1.550  19.703  18.624  1.00  0.00          ZR  \nATOM    444   Zr MOL     1       4.627  19.391  19.161  1.00  0.00          ZR  \nATOM    445   Cu MOL     1       5.753  17.474  17.371  1.00  0.00          CU  \nATOM    446   Zr MOL     1       6.806  20.066  16.597  1.00  0.00          ZR  \nATOM    447   Cu MOL     1       8.186  20.040  19.133  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106   Cu MOL     1       5.804  17.732   4.220  1.00  0.00          CU  \nATOM    107   Zr MOL     1       8.580  18.313   4.695  1.00  0.00          ZR  \nATOM    108   Cu MOL     1      11.404  20.237   1.039  1.00  0.00          CU  \nATOM    109   Cu MOL     1      13.332  16.913   2.952  1.00  0.00          CU  \nATOM    110   Zr MOL     1      15.601  17.765   1.552  1.00  0.00          ZR  \nATOM    111   Cu MOL     1      10.980  18.277   2.798  1.00  0.00          CU  \nATOM    112   Cu MOL     1      12.724  18.103   0.605  1.00  0.00          CU  \nATOM    113   Zr MOL     1      13.353  19.923   2.960  1.00  0.00          ZR  \nATOM    114   Zr MOL     1      11.186  16.251   4.973  1.00  0.00          ZR  \nATOM    115   Cu MOL     1      11.289  19.121   5.221  1.00  0.00          CU  \nATOM    116   Cu MOL     1      16.123  16.673   4.121  1.00  0.00          CU  \nATOM    117   Cu MOL     1      18.780  16.164   0.542  1.00  0.00          CU  \nATOM    118   Zr MOL     1      18.512  17.939   2.821  1.00  0.00          ZR  \nATOM    119   Cu MOL     1      16.487  19.121   4.311  1.00  0.00          CU  \nATOM    120   Zr MOL     1      20.501  15.944   3.910  1.00  0.00          ZR  \nATOM    121   Cu MOL     1       3.916   1.148   7.201  1.00  0.00          CU  \nATOM    122   Zr MOL     1       1.303   2.575   6.992  1.00  0.00          ZR  \nATOM    123   Cu MOL     1       2.191   1.445   9.369  1.00  0.00          CU  \nATOM    124   Cu MOL     1       1.923   3.893   9.918  1.00  0.00          CU  \nATOM    125   Cu MOL     1       4.535   0.715   9.712  1.00  0.00          CU  \nATOM    126   Zr MOL     1       4.332   3.657   8.551  1.00  0.00          ZR  \nATOM    127   Cu MOL     1       3.299   3.884   5.932  1.00  0.00          CU  \nATOM    128   Cu MOL     1       0.270   5.041   8.425  1.00  0.00          CU  \nATOM    129   Zr MOL     1       5.785   2.688   5.692  1.00  0.00          ZR  \nATOM    130   Zr MOL     1       9.446   2.888   6.575  1.00  0.00          ZR  \nATOM    131   Cu MOL     1       6.989   4.516   7.454  1.00  0.00          CU  \nATOM    132   Zr MOL     1       7.052   1.883   8.670  1.00  0.00          ZR  \nATOM    133   Zr MOL     1       9.989   0.370   8.662  1.00  0.00          ZR  \nATOM    134   Zr MOL     1       9.610   3.387  10.036  1.00  0.00          ZR  \nATOM    135   Cu MOL     1       6.730   4.204  10.304  1.00  0.00          CU  \nATOM    136   Cu MOL     1      12.015   1.840   7.374  1.00  0.00          CU  \nATOM    137   Cu MOL     1      14.229   0.988   8.234  1.00  0.00          CU  \nATOM    138   Zr MOL     1      15.049   0.058   5.706  1.00  0.00          ZR  \nATOM    139   Cu MOL     1      14.913   3.253   8.962  1.00  0.00          CU  \nATOM    140   Zr MOL     1      14.461   3.105   6.273  1.00  0.00          ZR  \nATOM    141   Zr MOL     1      12.166   4.569   7.866  1.00  0.00          ZR  \nATOM    142   Zr MOL     1      12.617   2.062  10.199  1.00  0.00          ZR  \nATOM    143   Zr MOL     1      19.525   3.218   5.498  1.00  0.00          ZR  \nATOM    144   Zr MOL     1      20.524   2.525   9.530  1.00  0.00          ZR  \nATOM    145   Zr MOL     1      17.668   3.569   8.544  1.00  0.00          ZR  \nATOM    146   Cu MOL     1      17.378   1.572   6.448  1.00  0.00          CU  \nATOM    147   Zr MOL     1      19.765   0.398   7.398  1.00  0.00          ZR  \nATOM    148   Cu MOL     1      17.001   4.330   5.777  1.00  0.00          CU  \nATOM    149   Zr MOL     1      16.712   0.413   9.021  1.00  0.00          ZR  \nATOM    150   Zr MOL     1       1.512   6.181   6.166  1.00  0.00          ZR  \nATOM    151   Cu MOL     1       1.641   9.327   6.776  1.00  0.00          CU  \nATOM    152   Cu MOL     1       4.283   8.359   7.490  1.00  0.00          CU  \nATOM    153   Cu MOL     1       0.304   7.804   8.291  1.00  0.00          CU  \nATOM    154   Zr MOL     1       2.699   6.467   9.195  1.00  0.00          ZR  \nATOM    155   Zr MOL     1       3.866   9.338  10.148  1.00  0.00          ZR  \nATOM    156   Zr MOL     1       5.023   6.068   5.815  1.00  0.00          ZR  \nATOM    157   Cu MOL     1       1.218  10.243   9.197  1.00  0.00          CU  \nATOM    158   Cu MOL     1       5.855   9.361   5.564  1.00  0.00          CU  \nATOM    159   Zr MOL     1       7.924   7.220   6.411  1.00  0.00          ZR  \nATOM    160   Zr MOL     1       7.077   9.764   8.172  1.00  0.00          ZR  \nATOM    161   Zr MOL     1       6.023   6.650   9.096  1.00  0.00          ZR  \nATOM    162   Cu MOL     1       9.324   5.432   8.119  1.00  0.00          CU  \nATOM    163   Cu MOL     1       9.028   7.818   9.204  1.00  0.00          CU  \nATOM    164   Cu MOL     1      10.399   5.764   5.872  1.00  0.00          CU  \nATOM    165   Zr MOL     1      14.082   5.318  10.434  1.00  0.00          ZR  \nATOM    166   Cu MOL     1      10.975   5.932   9.988  1.00  0.00          CU  \nATOM    167   Zr MOL     1      10.868   8.365   7.098  1.00  0.00          ZR  \nATOM    168   Zr MOL     1      13.318   6.888   5.354  1.00  0.00          ZR  \nATOM    169   Cu MOL     1      13.203   7.184   8.363  1.00  0.00          CU  \nATOM    170   Zr MOL     1      14.673   9.316   6.869  1.00  0.00          ZR  \nATOM    171   Cu MOL     1      12.822   9.603   8.701  1.00  0.00          CU  \nATOM    172   Zr MOL     1      15.505   8.569   9.870  1.00  0.00          ZR  \nATOM    173   Zr MOL     1      15.529   5.957   7.536  1.00  0.00          ZR  \nATOM    174   Zr MOL     1      19.124   6.183   7.061  1.00  0.00          ZR  \nATOM    175   Cu MOL     1      17.163   8.295   7.291  1.00  0.00          CU  \nATOM    176   Zr MOL     1      19.635   9.399   6.215  1.00  0.00          ZR  \nATOM    177   Cu MOL     1      17.463   6.425   9.451  1.00  0.00          CU  \nATOM    178   Zr MOL     1      18.955   8.783   9.417  1.00  0.00          ZR  \nATOM    179   Cu MOL     1       1.885  11.830   7.254  1.00  0.00          CU  \nATOM    180   Cu MOL     1       4.501  10.869   7.394  1.00  0.00          CU  \nATOM    181   Zr MOL     1       1.024  15.295   6.701  1.00  0.00          ZR  \nATOM    182   Zr MOL     1       3.952  13.821   7.202  1.00  0.00          ZR  \nATOM    183   Cu MOL     1       3.237  11.815   9.341  1.00  0.00          CU  \nATOM    184   Zr MOL     1       1.357  13.796   9.512  1.00  0.00          ZR  \nATOM    185   Cu MOL     1       9.359  11.223   7.386  1.00  0.00          CU  \nATOM    186   Zr MOL     1       6.595  12.298   6.016  1.00  0.00          ZR  \nATOM    187   Zr MOL     1       8.367  13.384   8.939  1.00  0.00          ZR  \nATOM    188   Zr MOL     1       9.631  13.460   5.739  1.00  0.00          ZR  \nATOM    189   Cu MOL     1       6.567  14.817   7.346  1.00  0.00          CU  \nATOM    190   Cu MOL     1       5.695  12.345   9.042  1.00  0.00          CU  \nATOM    191   Cu MOL     1       5.502  14.890   9.689  1.00  0.00          CU  \nATOM    192   Cu MOL     1      10.440  15.326   7.990  1.00  0.00          CU  \nATOM    193   Zr MOL     1      10.549  10.681   9.820  1.00  0.00          ZR  \nATOM    194   Cu MOL     1      10.799  13.882  10.314  1.00  0.00          CU  \nATOM    195   Zr MOL     1      12.054  11.087   5.932  1.00  0.00          ZR  \nATOM    196   Cu MOL     1      11.067  12.885   8.061  1.00  0.00          CU  \nATOM    197   Zr MOL     1      15.086  12.746   5.802  1.00  0.00          ZR  \nATOM    198   Cu MOL     1      12.397  13.929   6.278  1.00  0.00          CU  \nATOM    199   Cu MOL     1      15.693  15.717   6.459  1.00  0.00          CU  \nATOM    200   Zr MOL     1      13.647  12.250   8.695  1.00  0.00          ZR  \nATOM    201   Cu MOL     1      15.262  14.387   8.620  1.00  0.00          CU  \nATOM    202   Cu MOL     1      13.245  14.618  10.400  1.00  0.00          CU  \nATOM    203   Zr MOL     1      16.811  11.224   8.298  1.00  0.00          ZR  \nATOM    204   Cu MOL     1      17.963  11.999   5.933  1.00  0.00          CU  \nATOM    205   Cu MOL     1      19.623  13.925   5.955  1.00  0.00          CU  \nATOM    206   Cu MOL     1      17.377  14.050   7.182  1.00  0.00          CU  \nATOM    207   Zr MOL     1      20.024  11.981   8.130  1.00  0.00          ZR  \nATOM    208   Cu MOL     1      17.353  13.569   9.757  1.00  0.00          CU  \nATOM    209   Zr MOL     1      19.472  15.189   8.759  1.00  0.00          ZR  \nATOM    210   Cu MOL     1       1.849  20.719   6.287  1.00  0.00          CU  \nATOM    211   Cu MOL     1       1.974  18.199   6.391  1.00  0.00          CU  \nATOM    212   Zr MOL     1       0.906  16.854   9.941  1.00  0.00          ZR  \nATOM    213   Zr MOL     1       3.571  16.847   8.417  1.00  0.00          ZR  \nATOM    214   Zr MOL     1       1.079  19.846   8.856  1.00  0.00          ZR  \nATOM    215   Cu MOL     1       4.102  19.651   7.591  1.00  0.00          CU  \nATOM    216   Cu MOL     1       3.633  19.255   9.944  1.00  0.00          CU  \nATOM    217   Zr MOL     1       6.634  20.646   6.512  1.00  0.00          ZR  \nATOM    218   Cu MOL     1       9.384  20.690   5.962  1.00  0.00          CU  \nATOM    219   Cu MOL     1       8.652  16.047   6.524  1.00  0.00          CU  \nATOM    220   Zr MOL     1       7.829  16.550   9.445  1.00  0.00          ZR  \nATOM    221   Zr MOL     1       6.164  17.571   6.910  1.00  0.00          ZR  \nATOM    222   Zr MOL     1       9.896  18.296   7.707  1.00  0.00          ZR  \nATOM    223   Zr MOL     1       6.545  19.621   9.606  1.00  0.00          ZR  \nATOM    224   Zr MOL     1      15.613  18.512   7.937  1.00  0.00          ZR  \nATOM    225   Zr MOL     1      11.198  16.734  10.342  1.00  0.00          ZR  \nATOM    226   Cu MOL     1      14.804  16.470  10.081  1.00  0.00          CU  \nATOM    227   Cu MOL     1      13.435  18.418   9.808  1.00  0.00          CU  \nATOM    228   Zr MOL     1      13.990  18.060   5.360  1.00  0.00          ZR  \nATOM    229   Zr MOL     1      13.099  16.204   7.746  1.00  0.00          ZR  \nATOM    230   Zr MOL     1      12.617  19.910   7.638  1.00  0.00          ZR  \nATOM    231   Cu MOL     1      17.654  19.793   6.483  1.00  0.00          CU  \nATOM    232   Zr MOL     1      20.393  19.055   5.428  1.00  0.00          ZR  \nATOM    233   Zr MOL     1      18.729  18.524   9.262  1.00  0.00          ZR  \nATOM    234   Zr MOL     1      18.221  16.898   6.152  1.00  0.00          ZR  \nATOM    235   Cu MOL     1      16.922  16.221   8.701  1.00  0.00          CU  \nATOM    236   Cu MOL     1      20.736  17.540   7.595  1.00  0.00          CU  \nATOM    237   Cu MOL     1       0.864   0.330  11.336  1.00  0.00          CU  \nATOM    238   Zr MOL     1       3.057   2.142  11.928  1.00  0.00          ZR  \nATOM    239   Zr MOL     1       1.943   2.716  15.068  1.00  0.00          ZR  \nATOM    240   Zr MOL     1       4.657   0.534  14.602  1.00  0.00          ZR  \nATOM    241   Zr MOL     1       4.982   3.900  13.925  1.00  0.00          ZR  \nATOM    242   Cu MOL     1       4.365   4.833  11.121  1.00  0.00          CU  \nATOM    243   Zr MOL     1       1.651   5.154  12.388  1.00  0.00          ZR  \nATOM    244   Zr MOL     1       6.272   1.737  11.849  1.00  0.00          ZR  \nATOM    245   Zr MOL     1      10.266   1.536  12.458  1.00  0.00          ZR  \nATOM    246   Zr MOL     1       8.488   1.550  15.097  1.00  0.00          ZR  \nATOM    247   Zr MOL     1       8.112   4.083  12.838  1.00  0.00          ZR  \nATOM    248   Cu MOL     1       7.710   4.440  15.643  1.00  0.00          CU  \nATOM    249   Cu MOL     1       8.407   0.347  10.834  1.00  0.00          CU  \nATOM    250   Zr MOL     1      10.769   3.880  14.500  1.00  0.00          ZR  \nATOM    251   Cu MOL     1      13.030   2.283  13.163  1.00  0.00          CU  \nATOM    252   Cu MOL     1      11.699   1.119  15.013  1.00  0.00          CU  \nATOM    253   Cu MOL     1      13.277   3.036  15.670  1.00  0.00          CU  \nATOM    254   Zr MOL     1      14.161   4.837  13.619  1.00  0.00          ZR  \nATOM    255   Zr MOL     1      15.617   2.513  11.581  1.00  0.00          ZR  \nATOM    256   Zr MOL     1      15.499   1.578  14.708  1.00  0.00          ZR  \nATOM    257   Cu MOL     1      11.889   4.208  11.846  1.00  0.00          CU  \nATOM    258   Zr MOL     1      20.781   2.649  12.594  1.00  0.00          ZR  \nATOM    259   Cu MOL     1      20.514   4.717  14.428  1.00  0.00          CU  \nATOM    260   Cu MOL     1      18.352   3.163  11.308  1.00  0.00          CU  \nATOM    261   Cu MOL     1      19.670   2.254  15.069  1.00  0.00          CU  \nATOM    262   Cu MOL     1      18.023   1.420  13.260  1.00  0.00          CU  \nATOM    263   Zr MOL     1      17.593   4.086  14.014  1.00  0.00          ZR  \nATOM    264   Zr MOL     1      19.025   0.239  11.045  1.00  0.00          ZR  \nATOM    265   Cu MOL     1       3.420   7.215  11.986  1.00  0.00          CU  \nATOM    266   Zr MOL     1       0.752   7.700  14.334  1.00  0.00          ZR  \nATOM    267   Cu MOL     1       3.268   6.126  14.457  1.00  0.00          CU  \nATOM    268   Cu MOL     1       2.846   9.544  12.872  1.00  0.00          CU  \nATOM    269   Cu MOL     1       4.485   8.323  14.126  1.00  0.00          CU  \nATOM    270   Zr MOL     1       0.715   8.364  11.250  1.00  0.00          ZR  \nATOM    271   Cu MOL     1       8.484   6.027  10.763  1.00  0.00          CU  \nATOM    272   Zr MOL     1       6.176   6.661  12.413  1.00  0.00          ZR  \nATOM    273   Zr MOL     1       8.816   8.890  11.991  1.00  0.00          ZR  \nATOM    274   Cu MOL     1       5.559   6.244  15.343  1.00  0.00          CU  \nATOM    275   Cu MOL     1       8.165   6.476  14.533  1.00  0.00          CU  \nATOM    276   Zr MOL     1       9.728   8.643  15.071  1.00  0.00          ZR  \nATOM    277   Cu MOL     1       6.904   8.571  14.373  1.00  0.00          CU  \nATOM    278   Cu MOL     1       6.466   8.915  10.718  1.00  0.00          CU  \nATOM    279   Zr MOL     1      10.539   6.406  12.873  1.00  0.00          ZR  \nATOM    280   Cu MOL     1      14.781   7.246  12.333  1.00  0.00          CU  \nATOM    281   Zr MOL     1      12.964   7.741  14.812  1.00  0.00          ZR  \nATOM    282   Zr MOL     1      11.826  10.101  13.000  1.00  0.00          ZR  \nATOM    283   Zr MOL     1      15.019   9.853  13.154  1.00  0.00          ZR  \nATOM    284   Zr MOL     1      12.405   8.039  10.947  1.00  0.00          ZR  \nATOM    285   Cu MOL     1      20.202  10.265  13.223  1.00  0.00          CU  \nATOM    286   Cu MOL     1      16.800   5.482  11.741  1.00  0.00          CU  \nATOM    287   Zr MOL     1      19.820   5.610  10.794  1.00  0.00          ZR  \nATOM    288   Cu MOL     1      17.445   8.020  11.896  1.00  0.00          CU  \nATOM    289   Zr MOL     1      16.485   7.203  14.583  1.00  0.00          ZR  \nATOM    290   Cu MOL     1      19.057   6.514  13.404  1.00  0.00          CU  \nATOM    291   Cu MOL     1      17.725   9.821  13.947  1.00  0.00          CU  \nATOM    292   Cu MOL     1      19.305   8.432  15.195  1.00  0.00          CU  \nATOM    293   Zr MOL     1       1.608  11.768  11.904  1.00  0.00          ZR  \nATOM    294   Cu MOL     1       4.134  13.135  11.191  1.00  0.00          CU  \nATOM    295   Zr MOL     1       1.050  15.094  12.807  1.00  0.00          ZR  \nATOM    296   Zr MOL     1       1.651  10.829  15.031  1.00  0.00          ZR  \nATOM    297   Zr MOL     1       3.582  13.170  14.132  1.00  0.00          ZR  \nATOM    298   Cu MOL     1       3.248  15.417  10.858  1.00  0.00          CU  \nATOM    299   Cu MOL     1       6.721  13.363  11.360  1.00  0.00          CU  \nATOM    300   Zr MOL     1       5.540  10.905  12.635  1.00  0.00          ZR  \nATOM    301   Zr MOL     1       9.472  12.183  12.383  1.00  0.00          ZR  \nATOM    302   Zr MOL     1       5.311  15.397  12.812  1.00  0.00          ZR  \nATOM    303   Cu MOL     1       8.007  10.747  14.339  1.00  0.00          CU  \nATOM    304   Cu MOL     1       7.302  13.361  13.793  1.00  0.00          CU  \nATOM    305   Zr MOL     1       8.849  15.162  11.988  1.00  0.00          ZR  \nATOM    306   Cu MOL     1       9.675  14.280  14.506  1.00  0.00          CU  \nATOM    307   Cu MOL     1       5.832  13.433  15.709  1.00  0.00          CU  \nATOM    308   Cu MOL     1       7.572  11.157  10.551  1.00  0.00          CU  \nATOM    309   Cu MOL     1      13.549  10.562  15.681  1.00  0.00          CU  \nATOM    310   Cu MOL     1      12.322  12.488  11.582  1.00  0.00          CU  \nATOM    311   Cu MOL     1      13.751  10.622  10.830  1.00  0.00          CU  \nATOM    312   Zr MOL     1      15.244  13.088  11.767  1.00  0.00          ZR  \nATOM    313   Zr MOL     1      10.664  11.710  15.315  1.00  0.00          ZR  \nATOM    314   Cu MOL     1      13.376  12.307  13.848  1.00  0.00          CU  \nATOM    315   Zr MOL     1      12.184  14.914  13.192  1.00  0.00          ZR  \nATOM    316   Cu MOL     1      14.817  14.396  14.364  1.00  0.00          CU  \nATOM    317   Cu MOL     1      20.869  12.750  14.082  1.00  0.00          CU  \nATOM    318   Cu MOL     1      20.315  10.921  10.710  1.00  0.00          CU  \nATOM    319   Zr MOL     1      17.573  10.965  11.367  1.00  0.00          ZR  \nATOM    320   Zr MOL     1      19.527  13.630  11.590  1.00  0.00          ZR  \nATOM    321   Zr MOL     1      16.115  11.988  15.198  1.00  0.00          ZR  \nATOM    322   Cu MOL     1      18.495  12.161  13.725  1.00  0.00          CU  \nATOM    323   Cu MOL     1      17.199  14.218  13.664  1.00  0.00          CU  \nATOM    324   Cu MOL     1       2.497  20.618  13.180  1.00  0.00          CU  \nATOM    325   Cu MOL     1       2.918  16.081  14.602  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350   Cu MOL     1      16.184  18.733  10.680  1.00  0.00          CU  \nATOM    351   Zr MOL     1      17.049  15.968  11.551  1.00  0.00          ZR  \nATOM    352   Cu MOL     1      19.729  16.643  11.476  1.00  0.00          CU  \nATOM    353   Zr MOL     1      16.482  16.762  14.788  1.00  0.00          ZR  \nATOM    354   Cu MOL     1      19.311  15.912  13.790  1.00  0.00          CU  \nATOM    355   Zr MOL     1      18.176  18.727  12.870  1.00  0.00          ZR  \nATOM    356   Cu MOL     1      19.061  17.678  15.543  1.00  0.00          CU  \nATOM    357   Zr MOL     1      18.069  20.619  15.552  1.00  0.00          ZR  \nATOM    358   Cu MOL     1       4.558   1.895  20.649  1.00  0.00          CU  \nATOM    359   Cu MOL     1       3.739   4.650  16.551  1.00  0.00          CU  \nATOM    360   Cu MOL     1       1.736   3.637  17.956  1.00  0.00          CU  \nATOM    361   Zr MOL     1       3.421   1.214  17.798  1.00  0.00          ZR  \nATOM    362   Cu MOL     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         <script crossorigin="anonymous" data-jupyter-widgets-cdn="https://cdn.jsdelivr.net/npm/" src="https://cdn.jsdelivr.net/npm/@jupyter-widgets/[email protected]/dist/embed-amd.js"></script>
     <script src="../_static/js/theme.js"></script>
@@ -137,7 +137,7 @@
 </div>
 </div>
 <div class="cell_output docutils container">
-<script type="application/vnd.jupyter.widget-view+json">{"version_major": 2, "version_minor": 0, "model_id": "86ce3e2775084051b7320cb73958980e"}</script><script type="application/vnd.jupyter.widget-view+json">{"version_major": 2, "version_minor": 0, "model_id": "786afcf80a5e4a90aa5f7e5c06d4b925"}</script></div>
+<script type="application/vnd.jupyter.widget-view+json">{"version_major": 2, "version_minor": 0, "model_id": "1b4e0b5d8daa400e910bff31520cb043"}</script><script type="application/vnd.jupyter.widget-view+json">{"version_major": 2, "version_minor": 0, "model_id": "2457587f3fa84fdc81b5bcc3ed434235"}</script></div>
 </div>
 <p>We’ll assign a force-field to this system based on the Lennard-Jones potential (<a class="reference internal" href="../generated/matscipy.calculators.pair_potential.calculator.html#matscipy.calculators.pair_potential.calculator.LennardJonesCut" title="matscipy.calculators.pair_potential.calculator.LennardJonesCut"><code class="xref py py-class docutils literal notranslate"><span class="pre">LennardJonesCut</span></code></a>) implemented in <code class="docutils literal notranslate"><span class="pre">matscipy</span></code>.</p>
 <div class="cell docutils container">
@@ -298,7 +298,7 @@
 </div>
 </div>
 <div class="cell_output docutils container">
-<script type="application/vnd.jupyter.widget-view+json">{"version_major": 2, "version_minor": 0, "model_id": "54d288c1f0f148e6b4d8d4bbc8fb8af6"}</script></div>
+<script type="application/vnd.jupyter.widget-view+json">{"version_major": 2, "version_minor": 0, "model_id": "3dc5e275bf9e43398c40749d3ce6174e"}</script></div>
 </div>
 <p>Setting up the calculator:</p>
 <div class="cell docutils container">

The only remarkable difference I can spot next to differing id values is the model_module_version bump from 3.0.8 to 3.1.0.

Will look further into that direction.

from matscipy.

jotelha commented on July 16, 2024

Indeed, pinning

pip install nglview==3.0.8

solves the issue for me locally. This, of course, is only fighting the symptoms and we will need to come back here at some point to make widgets in the docs work as well with newer nglview versions.

from matscipy.

jotelha commented on July 16, 2024

nglview version for docs pinned in #224

from matscipy.

threich commented on July 16, 2024

thanks a lot for resolving this!

from matscipy.

threich commented on July 16, 2024

Thanks for pointing this out! This is very good to know.

from matscipy.

Interactive visualisation of atomic structures in documentation is broken about matscipy HOT 12 CLOSED

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