update_xtals.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "f315c298-3eb5-485c-b885-f0ca0cd7d9bb",
   "metadata": {},
   "outputs": [],
   "source": [
    "from pyscal.crystal_structures import Structure\n",
    "from pyscal.core import System"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "cd1732d3-44fe-46bc-ad41-0eb377aff91d",
   "metadata": {},
   "outputs": [],
   "source": [
    "struct = Structure()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "509c05b4-a7a1-4d66-90cc-be18c9711276",
   "metadata": {},
   "outputs": [],
   "source": [
    "sys = System(\"tests/files/cluster.dump\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "898f4c08-db3f-4339-951f-e2269eab9ebf",
   "metadata": {},
   "outputs": [
    {
     "data": {
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       " [7.91172, 34.5679, 4.68892],\n",
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       " [10.4546, 34.5215, 6.5483],\n",
       " [12.6066, 35.0733, 5.31322],\n",
       " [12.5529, 35.3504, 8.87378],\n",
       " [19.1768, 33.7358, 3.57884],\n",
       " [15.3277, 33.1157, 5.63638],\n",
       " [14.8165, 35.6648, 6.42547],\n",
       " [16.5413, 35.2604, 4.66678],\n",
       " [17.6991, 34.2669, 7.26434],\n",
       " [19.7091, 35.5585, 5.15554],\n",
       " [21.96, 36.8883, 4.99574],\n",
       " [19.6565, 32.5085, 5.80642],\n",
       " [24.2687, 34.448, 5.52079],\n",
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       " [26.5003, 35.662, 7.3977],\n",
       " [28.8189, 35.7803, 5.60401],\n",
       " [33.3922, 34.7431, 7.03084],\n",
       " [34.4653, 35.0912, 4.51005],\n",
       " [36.3491, 35.9419, 6.49668],\n",
       " [37.0685, 33.8656, 4.46825],\n",
       " [39.1283, 34.8233, 6.11231],\n",
       " [42.5828, 37.9203, 3.51661],\n",
       " [41.0635, 36.5432, 5.13517],\n",
       " [42.0269, 34.364, 6.22693],\n",
       " [43.5757, 35.7565, 5.11461],\n",
       " [45.7874, 35.5664, 6.97101],\n",
       " [48.0761, 34.5974, 6.47811],\n",
       " [50.0583, 36.5071, 6.1824],\n",
       " [48.9163, 35.3587, 3.81132],\n",
       " ...]"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "sys.atoms.positions"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "fc1ab31c-d136-418f-a21e-3a82b8bd2420",
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
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